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Import Upstream version 20180207
[hcoop/debian/mlton.git] / benchmark / tests / nucleic.sml
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7f918cf1
CE		 1(* From the SML/NJ benchmark suite. *)
2(* File: "nucleic.sml" *)
3
4structure Nucleic : sig
5
6 val doit : unit -> unit
7
8 end = struct
9
10 type float = real
11 type intg = int
12
13(* -- MATH UTILITIES --------------------------------------------------------*)
14
15 val constant_pi = 3.14159265358979323846
16 val constant_minus_pi = ~3.14159265358979323846
17 val constant_pi2 = 1.57079632679489661923
18 val constant_minus_pi2 = ~1.57079632679489661923
19
20fun math_atan2 y x =
21 if (x > 0.0)
22 then Math.atan (y / x)
23 else if Real.==(x, 0.0)
24 then if y < 0.0
25 then constant_minus_pi2
26 else Math.atan (y / x) + constant_minus_pi
27 else if Real.==(x, 0.0)
28 then constant_pi2
29 else (Math.atan (y / x) + constant_pi)
30
31(* -- POINTS ----------------------------------------------------------------*)
32
33type pt = float * float * float
34
35fun pt_sub ((x1,y1,z1):pt) (x2,y2,z2)
36 = (x1 - x2, y1 - y2, z1 - z2)
37
38fun pt_dist (x1,y1,z1) (x2,y2,z2) = let
39 val dx = x1 - x2
40 val dy = y1 - y2
41 val dz = z1 - z2
42 in
43 Math.sqrt ((dx * dx) + (dy * dy) + (dz * dz))
44 end
45
46fun pt_phi (x,y,z) = let
47 val b = math_atan2 x z
48 in
49 math_atan2
50 (((Math.cos b) * z + ((Math.sin b) * x))) y
51 end
52
53fun pt_theta (x,y,z) = math_atan2 x z
54
55(* -- COORDINATE TRANSFORMATIONS --------------------------------------------*)
56
57(* The notation for the transformations follows "Paul, R.P. (1981) Robot
58|| Manipulators. MIT Press." with the exception that our transformation
59|| matrices don't have the perspective terms and are the transpose of
60|| Paul's one. See also "M\"antyl\"a, M. (1985) An Introduction to
61|| Solid Modeling, Computer Science Press" Appendix A.
62||
63|| The components of a transformation matrix are named like this:
64||
65|| a b c
66|| d e f
67|| g h i
68|| tx ty tz
69||
70|| The components tx, ty, and tz are the translation vector.
71*)
72
73type tfo
74 = float*float*float*float*float*float*float*float*float*float*float*float
75
76val tfo_id = (1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0)
77
78(* The function "tfo-apply" multiplies a transformation matrix, tfo, by a
79|| point vector, p. The result is a new point.
80||
81|| Note: in the measured program, this function was coded in assembler.
82*)
83
84fun
85tfo_apply (a,b,c,d,e,f,g,h,i,tx,ty,tz) (x:real,y:real,z:real)
86 = (
87 ((x * a) +
88 (y * d) +
89 (z * g) +
90 tx)
91 ,
92 ((x * b) +
93 (y * e) +
94 (z * h) +
95 ty)
96 ,
97 ((x * c) +
98 (y * f) +
99 (z * i) +
100 tz)
101 )
102
103(* The function "tfo-combine" multiplies two transformation matrices A and B.
104|| The result is a new matrix which cumulates the transformations described
105|| by A and B.
106||
107|| Note: in the measured program, this function was coded in assembler.
108*)
109
110fun
111tfo_combine
112 (a_a:real,a_b:real,a_c:real,a_d:real,a_e:real,a_f:real,a_g:real,a_h:real,a_i:real,a_tx:real,a_ty:real,a_tz:real)
113 (b_a:real,b_b:real,b_c:real,b_d:real,b_e:real,b_f:real,b_g:real,b_h:real,b_i:real,b_tx:real,b_ty:real,b_tz:real)
114 = (
115 ((a_a * b_a) +
116 (a_b * b_d) +
117 (a_c * b_g))
118 ,
119 ((a_a * b_b) +
120 (a_b * b_e) +
121 (a_c * b_h))
122 ,
123 ((a_a * b_c) +
124 (a_b * b_f) +
125 (a_c * b_i))
126 ,
127 ((a_d * b_a) +
128 (a_e * b_d) +
129 (a_f * b_g))
130 ,
131 ((a_d * b_b) +
132 (a_e * b_e) +
133 (a_f * b_h))
134 ,
135 ((a_d * b_c) +
136 (a_e * b_f) +
137 (a_f * b_i))
138 ,
139 ((a_g * b_a) +
140 (a_h * b_d) +
141 (a_i * b_g))
142 ,
143 ((a_g * b_b) +
144 (a_h * b_e) +
145 (a_i * b_h))
146 ,
147 ((a_g * b_c) +
148 (a_h * b_f) +
149 (a_i * b_i))
150 ,
151 ((a_tx * b_a) +
152 (a_ty * b_d) +
153 (a_tz * b_g) +
154 b_tx)
155 ,
156 ((a_tx * b_b) +
157 (a_ty * b_e) +
158 (a_tz * b_h) +
159 b_ty)
160 ,
161 ((a_tx * b_c) +
162 (a_ty * b_f) +
163 (a_tz * b_i) +
164 b_tz)
165 )
166
167(* The function "tfo-inv-ortho" computes the inverse of a homogeneous
168|| transformation matrix.
169*)
170
171fun
172tfo_inv_ortho ((a,b,c,d,e,f,g,h,i,tx,ty,tz):tfo)
173 = (
174 a,d,g,
175 b,e,h,
176 c,f,i,
177 (~((a * tx) +
178 (b * ty) +
179 (c * tz)))
180 ,
181 (~ ((d * tx) +
182 (e * ty) +
183 (f * tz)))
184 ,
185 (~ ((g * tx) +
186 (h * ty) +
187 (i * tz)))
188 )
189
190(* Given three points p1, p2, and p3, the function "tfo-align" computes
191|| a transformation matrix such that point p1 gets mapped to (0,0,0), p2 gets
192|| mapped to the Y axis and p3 gets mapped to the YZ plane.
193*)
194
195fun tfo_align (x1:real,y1:real,z1:real) (x2:real,y2:real,z2:real) (x3,y3,z3)
196 = let
197 val x31 = x3 - x1
198 val y31 = y3 - y1
199 val z31 = z3 - z1
200 val rotpy = pt_sub (x2,y2,z2) (x1,y1,z1)
201 val phi = pt_phi rotpy
202 val theta = pt_theta rotpy
203 val sinp = Math.sin phi
204 val sint = Math.sin theta
205 val cosp = Math.cos phi
206 val cost = Math.cos theta
207 val sinpsint = sinp * sint
208 val sinpcost = sinp * cost
209 val cospsint = cosp * sint
210 val cospcost = cosp * cost
211 val rotpz = (
212 ((cost * x31) -
213 (sint * z31))
214 ,
215 ((sinpsint * x31) +
216 (cosp * y31) +
217 (sinpcost * z31))
218 ,
219 ((cospsint * x31) +
220 (~ (sinp * y31)) +
221 (cospcost * z31))
222 )
223 val rho = pt_theta rotpz
224 val cosr = Math.cos rho
225 val sinr = Math.sin rho
226 val x = (~ (x1 * cost)) + (z1 * sint)
227 val y = ((~ (x1 * sinpsint)) - (y1 * cosp)) -
228 (z1 * sinpcost)
229 val z = ((~ (x1 * cospsint) + (y1 * sinp))) -
230 (z1 * cospcost)
231 in
232 (
233 ((cost * cosr) - (cospsint * sinr))
234 ,
235 sinpsint
236 ,
237 ((cost * sinr + (cospsint * cosr)))
238 ,
239 (sinp * sinr)
240 ,
241 cosp
242 ,
243 (~ (sinp * cosr))
244 ,
245 ((~ (sint * cosr)) - (cospcost * sinr))
246 ,
247 sinpcost
248 ,
249 ((~ (sint * sinr) + (cospcost * cosr)))
250 ,
251 ((x * cosr) - (z * sinr))
252 ,
253 y
254 ,
255 ((x * sinr + (z * cosr)))
256 )
257 end
258
259(* -- NUCLEIC ACID CONFORMATIONS DATA BASE ----------------------------------*)
260
261(* Numbering of atoms follows the paper:
262||
263|| IUPAC-IUB Joint Commission on Biochemical Nomenclature (JCBN)
264|| (1983) Abbreviations and Symbols for the Description of
265|| Conformations of Polynucleotide Chains. Eur. J. Biochem 131,
266|| 9-15.
267||
268|| In the atom names, we have used "*" instead of "'".
269*)
270
271(* Define remaining atoms for each nucleotide type. *)
272
273datatype nuc_specific
274 = A of pt*pt*pt*pt*pt*pt*pt*pt
275 | C of pt*pt*pt*pt*pt*pt
276 | G of pt*pt*pt*pt*pt*pt*pt*pt*pt
277 | U of pt*pt*pt*pt*pt
278
279(* A N6 N7 N9 C8 H2 H61 H62 H8
280|| C N4 O2 H41 H42 H5 H6
281|| G N2 N7 N9 C8 O6 H1 H21 H22 H8
282|| U O2 O4 H3 H5 H6
283*)
284
285(* Define part common to all 4 nucleotide types. *)
286
287type nuc = tfo*tfo*tfo*tfo*
288 pt*pt*pt*pt*pt*pt*pt*pt*pt*pt*pt*pt*
289 pt*pt*pt*pt*pt*pt*pt*pt*pt*pt*pt*pt*
290 pt*nuc_specific
291
292(* dgf-base-tfo ; defines the standard position for wc and wc-dumas
293|| P-O3*-275-tfo ; defines the standard position for the connect function
294|| P-O3*-180-tfo
295|| P-O3*-60-tfo
296|| P O1P O2P O5* C5* H5* H5** C4* H4* O4* C1* H1* C2* H2** O2* H2* C3*
297|| H3* O3* N1 N3 C2 C4 C5 C6)
298*)
299
300fun
301is_A (dgf_base_tfo,p_o3'_275_tfo,p_o3'_180_tfo,p_o3'_60_tfo,
302 p,o1p,o2p,o5',c5',h5',h5'',c4',h4',o4',c1',h1',c2',h2'',o2',h2',
303 c3',h3',o3',n1,n3,c2,c4,c5,c6,A _)
304 = true
305|
306is_A x
307 = false
308
309fun
310is_C (dgf_base_tfo,p_o3'_275_tfo,p_o3'_180_tfo,p_o3'_60_tfo,
311 p,o1p,o2p,o5',c5',h5',h5'',c4',h4',o4',c1',h1',c2',h2'',o2',h2',
312 c3',h3',o3',n1,n3,c2,c4,c5,c6,C _)
313 = true
314|
315is_C x
316 = false
317
318fun
319is_G (dgf_base_tfo,p_o3'_275_tfo,p_o3'_180_tfo,p_o3'_60_tfo,
320 p,o1p,o2p,o5',c5',h5',h5'',c4',h4',o4',c1',h1',c2',h2'',o2',h2',
321 c3',h3',o3',n1,n3,c2,c4,c5,c6,G _)
322 = true
323|
324is_G x
325 = false
326
327fun
328is_U (dgf_base_tfo,p_o3'_275_tfo,p_o3'_180_tfo,p_o3'_60_tfo,
329 p,o1p,o2p,o5',c5',h5',h5'',c4',h4',o4',c1',h1',c2',h2'',o2',h2',
330 c3',h3',o3',n1,n3,c2,c4,c5,c6,U _)
331 = true
332|
333is_U x
334 = false
335
336fun
337nuc_C1'
338 (dgf_base_tfo,p_o3'_275_tfo,p_o3'_180_tfo,p_o3'_60_tfo,
339 p,o1p,o2p,o5',c5',h5',h5'',c4',h4',o4',c1',h1',c2',h2'',o2',h2',
340 c3',h3',o3',n1,n3,c2,c4,c5,c6,_)
341 = c1'
342
343fun
344nuc_C2
345 (dgf_base_tfo,p_o3'_275_tfo,p_o3'_180_tfo,p_o3'_60_tfo,
346 p,o1p,o2p,o5',c5',h5',h5'',c4',h4',o4',c1',h1',c2',h2'',o2',h2',
347 c3',h3',o3',n1,n3,c2,c4,c5,c6,_)
348 = c2
349
350fun
351nuc_C2'
352 (dgf_base_tfo,p_o3'_275_tfo,p_o3'_180_tfo,p_o3'_60_tfo,
353 p,o1p,o2p,o5',c5',h5',h5'',c4',h4',o4',c1',h1',c2',h2'',o2',h2',
354 c3',h3',o3',n1,n3,c2,c4,c5,c6,_)
355 = c2'
356
357fun
358nuc_C3'
359 (dgf_base_tfo,p_o3'_275_tfo,p_o3'_180_tfo,p_o3'_60_tfo,
360 p,o1p,o2p,o5',c5',h5',h5'',c4',h4',o4',c1',h1',c2',h2'',o2',h2',
361 c3',h3',o3',n1,n3,c2,c4,c5,c6,_)
362 = c3'
363
364fun
365nuc_C4
366 (dgf_base_tfo,p_o3'_275_tfo,p_o3'_180_tfo,p_o3'_60_tfo,
367 p,o1p,o2p,o5',c5',h5',h5'',c4',h4',o4',c1',h1',c2',h2'',o2',h2',
368 c3',h3',o3',n1,n3,c2,c4,c5,c6,_)
369 = c4
370
371fun
372nuc_C4'
373 (dgf_base_tfo,p_o3'_275_tfo,p_o3'_180_tfo,p_o3'_60_tfo,
374 p,o1p,o2p,o5',c5',h5',h5'',c4',h4',o4',c1',h1',c2',h2'',o2',h2',
375 c3',h3',o3',n1,n3,c2,c4,c5,c6,_)
376 = c4'
377
378fun
379nuc_C5
380 (dgf_base_tfo,p_o3'_275_tfo,p_o3'_180_tfo,p_o3'_60_tfo,
381 p,o1p,o2p,o5',c5',h5',h5'',c4',h4',o4',c1',h1',c2',h2'',o2',h2',
382 c3',h3',o3',n1,n3,c2,c4,c5,c6,_)
383 = c5
384
385fun
386nuc_C5'
387 (dgf_base_tfo,p_o3'_275_tfo,p_o3'_180_tfo,p_o3'_60_tfo,
388 p,o1p,o2p,o5',c5',h5',h5'',c4',h4',o4',c1',h1',c2',h2'',o2',h2',
389 c3',h3',o3',n1,n3,c2,c4,c5,c6,_)
390 = c5'
391
392fun
393nuc_C6
394 (dgf_base_tfo,p_o3'_275_tfo,p_o3'_180_tfo,p_o3'_60_tfo,
395 p,o1p,o2p,o5',c5',h5',h5'',c4',h4',o4',c1',h1',c2',h2'',o2',h2',
396 c3',h3',o3',n1,n3,c2,c4,c5,c6,_)
397 = c6
398
399fun
400nuc_H1'
401 (dgf_base_tfo,p_o3'_275_tfo,p_o3'_180_tfo,p_o3'_60_tfo,
402 p,o1p,o2p,o5',c5',h5',h5'',c4',h4',o4',c1',h1',c2',h2'',o2',h2',
403 c3',h3',o3',n1,n3,c2,c4,c5,c6,_)
404 = h1'
405
406fun
407nuc_H2'
408 (dgf_base_tfo,p_o3'_275_tfo,p_o3'_180_tfo,p_o3'_60_tfo,
409 p,o1p,o2p,o5',c5',h5',h5'',c4',h4',o4',c1',h1',c2',h2'',o2',h2',
410 c3',h3',o3',n1,n3,c2,c4,c5,c6,_)
411 = h2'
412
413fun
414nuc_H2''
415 (dgf_base_tfo,p_o3'_275_tfo,p_o3'_180_tfo,p_o3'_60_tfo,
416 p,o1p,o2p,o5',c5',h5',h5'',c4',h4',o4',c1',h1',c2',h2'',o2',h2',
417 c3',h3',o3',n1,n3,c2,c4,c5,c6,_)
418 = h2''
419
420fun
421nuc_H3'
422 (dgf_base_tfo,p_o3'_275_tfo,p_o3'_180_tfo,p_o3'_60_tfo,
423 p,o1p,o2p,o5',c5',h5',h5'',c4',h4',o4',c1',h1',c2',h2'',o2',h2',
424 c3',h3',o3',n1,n3,c2,c4,c5,c6,_)
425 = h3'
426
427fun
428nuc_H4'
429 (dgf_base_tfo,p_o3'_275_tfo,p_o3'_180_tfo,p_o3'_60_tfo,
430 p,o1p,o2p,o5',c5',h5',h5'',c4',h4',o4',c1',h1',c2',h2'',o2',h2',
431 c3',h3',o3',n1,n3,c2,c4,c5,c6,_)
432 = h4'
433
434fun
435nuc_H5'
436 (dgf_base_tfo,p_o3'_275_tfo,p_o3'_180_tfo,p_o3'_60_tfo,
437 p,o1p,o2p,o5',c5',h5',h5'',c4',h4',o4',c1',h1',c2',h2'',o2',h2',
438 c3',h3',o3',n1,n3,c2,c4,c5,c6,_)
439 = h5'
440
441fun
442nuc_H5''
443 (dgf_base_tfo,p_o3'_275_tfo,p_o3'_180_tfo,p_o3'_60_tfo,
444 p,o1p,o2p,o5',c5',h5',h5'',c4',h4',o4',c1',h1',c2',h2'',o2',h2',
445 c3',h3',o3',n1,n3,c2,c4,c5,c6,_)
446 = h5''
447
448fun
449nuc_N1
450 (dgf_base_tfo,p_o3'_275_tfo,p_o3'_180_tfo,p_o3'_60_tfo,
451 p,o1p,o2p,o5',c5',h5',h5'',c4',h4',o4',c1',h1',c2',h2'',o2',h2',
452 c3',h3',o3',n1,n3,c2,c4,c5,c6,_)
453 = n1
454
455fun
456nuc_N3
457 (dgf_base_tfo,p_o3'_275_tfo,p_o3'_180_tfo,p_o3'_60_tfo,
458 p,o1p,o2p,o5',c5',h5',h5'',c4',h4',o4',c1',h1',c2',h2'',o2',h2',
459 c3',h3',o3',n1,n3,c2,c4,c5,c6,_)
460 = n3
461
462fun
463nuc_O1P
464 (dgf_base_tfo,p_o3'_275_tfo,p_o3'_180_tfo,p_o3'_60_tfo,
465 p,o1p,o2p,o5',c5',h5',h5'',c4',h4',o4',c1',h1',c2',h2'',o2',h2',
466 c3',h3',o3',n1,n3,c2,c4,c5,c6,_)
467 = o1p
468
469fun
470nuc_O2P
471 (dgf_base_tfo,p_o3'_275_tfo,p_o3'_180_tfo,p_o3'_60_tfo,
472 p,o1p,o2p,o5',c5',h5',h5'',c4',h4',o4',c1',h1',c2',h2'',o2',h2',
473 c3',h3',o3',n1,n3,c2,c4,c5,c6,_)
474 = o2p
475
476fun
477nuc_O2'
478 (dgf_base_tfo,p_o3'_275_tfo,p_o3'_180_tfo,p_o3'_60_tfo,
479 p,o1p,o2p,o5',c5',h5',h5'',c4',h4',o4',c1',h1',c2',h2'',o2',h2',
480 c3',h3',o3',n1,n3,c2,c4,c5,c6,_)
481 = o2'
482
483fun
484nuc_O3'
485 (dgf_base_tfo,p_o3'_275_tfo,p_o3'_180_tfo,p_o3'_60_tfo,
486 p,o1p,o2p,o5',c5',h5',h5'',c4',h4',o4',c1',h1',c2',h2'',o2',h2',
487 c3',h3',o3',n1,n3,c2,c4,c5,c6,_)
488 = o3'
489
490fun
491nuc_O4'
492 (dgf_base_tfo,p_o3'_275_tfo,p_o3'_180_tfo,p_o3'_60_tfo,
493 p,o1p,o2p,o5',c5',h5',h5'',c4',h4',o4',c1',h1',c2',h2'',o2',h2',
494 c3',h3',o3',n1,n3,c2,c4,c5,c6,_)
495 = o4'
496
497fun
498nuc_O5'
499 (dgf_base_tfo,p_o3'_275_tfo,p_o3'_180_tfo,p_o3'_60_tfo,
500 p,o1p,o2p,o5',c5',h5',h5'',c4',h4',o4',c1',h1',c2',h2'',o2',h2',
501 c3',h3',o3',n1,n3,c2,c4,c5,c6,_)
502 = o5'
503
504fun
505nuc_P
506 (dgf_base_tfo,p_o3'_275_tfo,p_o3'_180_tfo,p_o3'_60_tfo,
507 p,o1p,o2p,o5',c5',h5',h5'',c4',h4',o4',c1',h1',c2',h2'',o2',h2',
508 c3',h3',o3',n1,n3,c2,c4,c5,c6,_)
509 = p
510
511fun
512nuc_dgf_base_tfo
513 (dgf_base_tfo,p_o3'_275_tfo,p_o3'_180_tfo,p_o3'_60_tfo,
514 p,o1p,o2p,o5',c5',h5',h5'',c4',h4',o4',c1',h1',c2',h2'',o2',h2',
515 c3',h3',o3',n1,n3,c2,c4,c5,c6,_)
516 = dgf_base_tfo
517
518fun
519nuc_p_o3'_180_tfo
520 (dgf_base_tfo,p_o3'_275_tfo,p_o3'_180_tfo,p_o3'_60_tfo,
521 p,o1p,o2p,o5',c5',h5',h5'',c4',h4',o4',c1',h1',c2',h2'',o2',h2',
522 c3',h3',o3',n1,n3,c2,c4,c5,c6,_)
523 = p_o3'_180_tfo
524
525fun
526nuc_p_o3'_275_tfo
527 (dgf_base_tfo,p_o3'_275_tfo,p_o3'_180_tfo,p_o3'_60_tfo,
528 p,o1p,o2p,o5',c5',h5',h5'',c4',h4',o4',c1',h1',c2',h2'',o2',h2',
529 c3',h3',o3',n1,n3,c2,c4,c5,c6,_)
530 = p_o3'_275_tfo
531
532fun
533nuc_p_o3'_60_tfo
534 (dgf_base_tfo,p_o3'_275_tfo,p_o3'_180_tfo,p_o3'_60_tfo,
535 p,o1p,o2p,o5',c5',h5',h5'',c4',h4',o4',c1',h1',c2',h2'',o2',h2',
536 c3',h3',o3',n1,n3,c2,c4,c5,c6,_)
537 = p_o3'_60_tfo
538
539fun
540rA_N6
541 (dgf_base_tfo,p_o3'_275_tfo,p_o3'_180_tfo,p_o3'_60_tfo,
542 p,o1p,o2p,o5',c5',h5',h5'',c4',h4',o4',c1',h1',c2',h2'',o2',h2',
543 c3',h3',o3',n1,n3,c2,c4,c5,c6,A (n6,n7,n9,c8,h2,h61,h62,h8))
544 = n6
545fun
546rA_N7
547 (dgf_base_tfo,p_o3'_275_tfo,p_o3'_180_tfo,p_o3'_60_tfo,
548 p,o1p,o2p,o5',c5',h5',h5'',c4',h4',o4',c1',h1',c2',h2'',o2',h2',
549 c3',h3',o3',n1,n3,c2,c4,c5,c6,A (n6,n7,n9,c8,h2,h61,h62,h8))
550 = n7
551fun
552rA_N9
553 (dgf_base_tfo,p_o3'_275_tfo,p_o3'_180_tfo,p_o3'_60_tfo,
554 p,o1p,o2p,o5',c5',h5',h5'',c4',h4',o4',c1',h1',c2',h2'',o2',h2',
555 c3',h3',o3',n1,n3,c2,c4,c5,c6,A (n6,n7,n9,c8,h2,h61,h62,h8))
556 = n9
557fun
558rA_C8
559 (dgf_base_tfo,p_o3'_275_tfo,p_o3'_180_tfo,p_o3'_60_tfo,
560 p,o1p,o2p,o5',c5',h5',h5'',c4',h4',o4',c1',h1',c2',h2'',o2',h2',
561 c3',h3',o3',n1,n3,c2,c4,c5,c6,A (n6,n7,n9,c8,h2,h61,h62,h8))
562 = c8
563fun
564rA_H2
565 (dgf_base_tfo,p_o3'_275_tfo,p_o3'_180_tfo,p_o3'_60_tfo,
566 p,o1p,o2p,o5',c5',h5',h5'',c4',h4',o4',c1',h1',c2',h2'',o2',h2',
567 c3',h3',o3',n1,n3,c2,c4,c5,c6,A (n6,n7,n9,c8,h2,h61,h62,h8))
568 = h2
569fun
570rA_H61
571 (dgf_base_tfo,p_o3'_275_tfo,p_o3'_180_tfo,p_o3'_60_tfo,
572 p,o1p,o2p,o5',c5',h5',h5'',c4',h4',o4',c1',h1',c2',h2'',o2',h2',
573 c3',h3',o3',n1,n3,c2,c4,c5,c6,A (n6,n7,n9,c8,h2,h61,h62,h8))
574 = h61
575fun
576rA_H62
577 (dgf_base_tfo,p_o3'_275_tfo,p_o3'_180_tfo,p_o3'_60_tfo,
578 p,o1p,o2p,o5',c5',h5',h5'',c4',h4',o4',c1',h1',c2',h2'',o2',h2',
579 c3',h3',o3',n1,n3,c2,c4,c5,c6,A (n6,n7,n9,c8,h2,h61,h62,h8))
580 = h62
581fun
582rA_H8
583 (dgf_base_tfo,p_o3'_275_tfo,p_o3'_180_tfo,p_o3'_60_tfo,
584 p,o1p,o2p,o5',c5',h5',h5'',c4',h4',o4',c1',h1',c2',h2'',o2',h2',
585 c3',h3',o3',n1,n3,c2,c4,c5,c6,A (n6,n7,n9,c8,h2,h61,h62,h8))
586 = h8
587
588fun
589rC_N4
590 (dgf_base_tfo,p_o3'_275_tfo,p_o3'_180_tfo,p_o3'_60_tfo,
591 p,o1p,o2p,o5',c5',h5',h5'',c4',h4',o4',c1',h1',c2',h2'',o2',h2',
592 c3',h3',o3',n1,n3,c2,c4,c5,c6,C (n4, o2, h41, h42, h5, h6))
593 = n4
594fun
595rC_O2
596 (dgf_base_tfo,p_o3'_275_tfo,p_o3'_180_tfo,p_o3'_60_tfo,
597 p,o1p,o2p,o5',c5',h5',h5'',c4',h4',o4',c1',h1',c2',h2'',o2',h2',
598 c3',h3',o3',n1,n3,c2,c4,c5,c6,C (n4, o2, h41, h42, h5, h6))
599 = o2
600fun
601rC_H41
602 (dgf_base_tfo,p_o3'_275_tfo,p_o3'_180_tfo,p_o3'_60_tfo,
603 p,o1p,o2p,o5',c5',h5',h5'',c4',h4',o4',c1',h1',c2',h2'',o2',h2',
604 c3',h3',o3',n1,n3,c2,c4,c5,c6,C (n4, o2, h41, h42, h5, h6))
605 = h41
606fun
607rC_H42
608 (dgf_base_tfo,p_o3'_275_tfo,p_o3'_180_tfo,p_o3'_60_tfo,
609 p,o1p,o2p,o5',c5',h5',h5'',c4',h4',o4',c1',h1',c2',h2'',o2',h2',
610 c3',h3',o3',n1,n3,c2,c4,c5,c6,C (n4, o2, h41, h42, h5, h6))
611 = h42
612fun
613rC_H5
614 (dgf_base_tfo,p_o3'_275_tfo,p_o3'_180_tfo,p_o3'_60_tfo,
615 p,o1p,o2p,o5',c5',h5',h5'',c4',h4',o4',c1',h1',c2',h2'',o2',h2',
616 c3',h3',o3',n1,n3,c2,c4,c5,c6,C (n4, o2, h41, h42, h5, h6))
617 = h5
618fun
619rC_H6
620 (dgf_base_tfo,p_o3'_275_tfo,p_o3'_180_tfo,p_o3'_60_tfo,
621 p,o1p,o2p,o5',c5',h5',h5'',c4',h4',o4',c1',h1',c2',h2'',o2',h2',
622 c3',h3',o3',n1,n3,c2,c4,c5,c6,C (n4, o2, h41, h42, h5, h6))
623 = h6
624
625fun
626rG_N2
627 (dgf_base_tfo,p_o3'_275_tfo,p_o3'_180_tfo,p_o3'_60_tfo,
628 p,o1p,o2p,o5',c5',h5',h5'',c4',h4',o4',c1',h1',c2',h2'',o2',h2',
629 c3',h3',o3',n1,n3,c2,c4,c5,c6,G (n2,n7,n9,c8,o6,h1,h21,h22,h8))
630 = n2
631fun
632rG_N7
633 (dgf_base_tfo,p_o3'_275_tfo,p_o3'_180_tfo,p_o3'_60_tfo,
634 p,o1p,o2p,o5',c5',h5',h5'',c4',h4',o4',c1',h1',c2',h2'',o2',h2',
635 c3',h3',o3',n1,n3,c2,c4,c5,c6,G (n2,n7,n9,c8,o6,h1,h21,h22,h8))
636 = n7
637fun
638rG_N9
639 (dgf_base_tfo,p_o3'_275_tfo,p_o3'_180_tfo,p_o3'_60_tfo,
640 p,o1p,o2p,o5',c5',h5',h5'',c4',h4',o4',c1',h1',c2',h2'',o2',h2',
641 c3',h3',o3',n1,n3,c2,c4,c5,c6,G (n2,n7,n9,c8,o6,h1,h21,h22,h8))
642 = n9
643fun
644rG_C8
645 (dgf_base_tfo,p_o3'_275_tfo,p_o3'_180_tfo,p_o3'_60_tfo,
646 p,o1p,o2p,o5',c5',h5',h5'',c4',h4',o4',c1',h1',c2',h2'',o2',h2',
647 c3',h3',o3',n1,n3,c2,c4,c5,c6,G (n2,n7,n9,c8,o6,h1,h21,h22,h8))
648 = c8
649fun
650rG_O6
651 (dgf_base_tfo,p_o3'_275_tfo,p_o3'_180_tfo,p_o3'_60_tfo,
652 p,o1p,o2p,o5',c5',h5',h5'',c4',h4',o4',c1',h1',c2',h2'',o2',h2',
653 c3',h3',o3',n1,n3,c2,c4,c5,c6,G (n2,n7,n9,c8,o6,h1,h21,h22,h8))
654 = o6
655fun
656rG_H1
657 (dgf_base_tfo,p_o3'_275_tfo,p_o3'_180_tfo,p_o3'_60_tfo,
658 p,o1p,o2p,o5',c5',h5',h5'',c4',h4',o4',c1',h1',c2',h2'',o2',h2',
659 c3',h3',o3',n1,n3,c2,c4,c5,c6,G (n2,n7,n9,c8,o6,h1,h21,h22,h8))
660 = h1
661fun
662rG_H21
663 (dgf_base_tfo,p_o3'_275_tfo,p_o3'_180_tfo,p_o3'_60_tfo,
664 p,o1p,o2p,o5',c5',h5',h5'',c4',h4',o4',c1',h1',c2',h2'',o2',h2',
665 c3',h3',o3',n1,n3,c2,c4,c5,c6,G (n2,n7,n9,c8,o6,h1,h21,h22,h8))
666 = h21
667fun
668rG_H22
669 (dgf_base_tfo,p_o3'_275_tfo,p_o3'_180_tfo,p_o3'_60_tfo,
670 p,o1p,o2p,o5',c5',h5',h5'',c4',h4',o4',c1',h1',c2',h2'',o2',h2',
671 c3',h3',o3',n1,n3,c2,c4,c5,c6,G (n2,n7,n9,c8,o6,h1,h21,h22,h8))
672 = h22
673fun
674rG_H8
675 (dgf_base_tfo,p_o3'_275_tfo,p_o3'_180_tfo,p_o3'_60_tfo,
676 p,o1p,o2p,o5',c5',h5',h5'',c4',h4',o4',c1',h1',c2',h2'',o2',h2',
677 c3',h3',o3',n1,n3,c2,c4,c5,c6,G (n2,n7,n9,c8,o6,h1,h21,h22,h8))
678 = h8
679
680fun
681rU_O2
682 (dgf_base_tfo,p_o3'_275_tfo,p_o3'_180_tfo,p_o3'_60_tfo,
683 p,o1p,o2p,o5',c5',h5',h5'',c4',h4',o4',c1',h1',c2',h2'',o2',h2',
684 c3',h3',o3',n1,n3,c2,c4,c5,c6,U (o2,o4,h3,h5,h6))
685 = o2
686fun
687rU_O4
688 (dgf_base_tfo,p_o3'_275_tfo,p_o3'_180_tfo,p_o3'_60_tfo,
689 p,o1p,o2p,o5',c5',h5',h5'',c4',h4',o4',c1',h1',c2',h2'',o2',h2',
690 c3',h3',o3',n1,n3,c2,c4,c5,c6,U (o2,o4,h3,h5,h6))
691 = o4
692fun
693rU_H3
694 (dgf_base_tfo,p_o3'_275_tfo,p_o3'_180_tfo,p_o3'_60_tfo,
695 p,o1p,o2p,o5',c5',h5',h5'',c4',h4',o4',c1',h1',c2',h2'',o2',h2',
696 c3',h3',o3',n1,n3,c2,c4,c5,c6,U (o2,o4,h3,h5,h6))
697 = h3
698fun
699rU_H5
700 (dgf_base_tfo,p_o3'_275_tfo,p_o3'_180_tfo,p_o3'_60_tfo,
701 p,o1p,o2p,o5',c5',h5',h5'',c4',h4',o4',c1',h1',c2',h2'',o2',h2',
702 c3',h3',o3',n1,n3,c2,c4,c5,c6,U (o2,o4,h3,h5,h6))
703 = h5
704fun
705rU_H6
706 (dgf_base_tfo,p_o3'_275_tfo,p_o3'_180_tfo,p_o3'_60_tfo,
707 p,o1p,o2p,o5',c5',h5',h5'',c4',h4',o4',c1',h1',c2',h2'',o2',h2',
708 c3',h3',o3',n1,n3,c2,c4,c5,c6,U (o2,o4,h3,h5,h6))
709 = h6
710
711(* Database of nucleotide conformations: *)
712
713val rA
714 = (
715 ( (~0.0018), (~0.8207), (0.5714), (* dgf-base-tfo *)
716 (0.2679), (~0.5509), (~0.7904),
717 (0.9634), (0.1517), (0.2209),
718 (0.0073), (8.4030), (0.6232)),
719 ( (~0.8143), (~0.5091), (~0.2788), (* P-O3'-275-tfo *)
720 (~0.0433), (~0.4257), (0.9038),
721 (~0.5788), (0.7480), (0.3246),
722 (1.5227), (6.9114), (~7.0765)),
723 ( (0.3822), (~0.7477), (0.5430), (* P-O3'-180-tfo *)
724 (0.4552), (0.6637), (0.5935),
725 (~0.8042), (0.0203), (0.5941),
726 (~6.9472), (~4.1186), (~5.9108)),
727 ( (0.5640), (0.8007), (~0.2022), (* P-O3'-60-tfo *)
728 (~0.8247), (0.5587), (~0.0878),
729 (0.0426), (0.2162), (0.9754),
730 (6.2694), (~7.0540), (3.3316)),
731 ( (2.8930), (8.5380), (~3.3280)), (* P *)
732 ( (1.6980), (7.6960), (~3.5570)), (* O1P *)
733 ( (3.2260), (9.5010), (~4.4020)), (* O2P *)
734 ( (4.1590), (7.6040), (~3.0340)), (* O5' *)
735 ( (5.4550), (8.2120), (~2.8810)), (* C5' *)
736 ( (5.4546), (8.8508), (~1.9978)), (* H5' *)
737 ( (5.7588), (8.6625), (~3.8259)), (* H5'' *)
738 ( (6.4970), (7.1480), (~2.5980)), (* C4' *)
739 ( (7.4896), (7.5919), (~2.5214)), (* H4' *)
740 ( (6.1630), (6.4860), (~1.3440)), (* O4' *)
741 ( (6.5400), (5.1200), (~1.4190)), (* C1' *)
742 ( (7.2763), (4.9681), (~0.6297)), (* H1' *)
743 ( (7.1940), (4.8830), (~2.7770)), (* C2' *)
744 ( (6.8667), (3.9183), (~3.1647)), (* H2'' *)
745 ( (8.5860), (5.0910), (~2.6140)), (* O2' *)
746 ( (8.9510), (4.7626), (~1.7890)), (* H2' *)
747 ( (6.5720), (6.0040), (~3.6090)), (* C3' *)
748 ( (5.5636), (5.7066), (~3.8966)), (* H3' *)
749 ( (7.3801), (6.3562), (~4.7350)), (* O3' *)
750 ( (4.7150), (0.4910), (~0.1360)), (* N1 *)
751 ( (6.3490), (2.1730), (~0.6020)), (* N3 *)
752 ( (5.9530), (0.9650), (~0.2670)), (* C2 *)
753 ( (5.2900), (2.9790), (~0.8260)), (* C4 *)
754 ( (3.9720), (2.6390), (~0.7330)), (* C5 *)
755 ( (3.6770), (1.3160), (~0.3660)), (* C6 *)
756 (A (
757 ( (2.4280), (0.8450), (~0.2360)), (* N6 *)
758 ( (3.1660), (3.7290), (~1.0360)), (* N7 *)
759 ( (5.3170), (4.2990), (~1.1930)), (* N9 *)
760 ( (4.0100), (4.6780), (~1.2990)), (* C8 *)
761 ( (6.6890), (0.1903), (~0.0518)), (* H2 *)
762 ( (1.6470), (1.4460), (~0.4040)), (* H61 *)
763 ( (2.2780), (~0.1080), (~0.0280)), (* H62 *)
764 ( (3.4421), (5.5744), (~1.5482))) (* H8 *)
765 )
766 )
767
768val rA01
769 = (
770 ( (~0.0043), (~0.8175), (0.5759), (* dgf-base-tfo *)
771 (0.2617), (~0.5567), (~0.7884),
772 (0.9651), (0.1473), (0.2164),
773 (0.0359), (8.3929), (0.5532)),
774 ( (~0.8143), (~0.5091), (~0.2788), (* P-O3'-275-tfo *)
775 (~0.0433), (~0.4257), (0.9038),
776 (~0.5788), (0.7480), (0.3246),
777 (1.5227), (6.9114), (~7.0765)),
778 ( (0.3822), (~0.7477), (0.5430), (* P-O3'-180-tfo *)
779 (0.4552), (0.6637), (0.5935),
780 (~0.8042), (0.0203), (0.5941),
781 (~6.9472), (~4.1186), (~5.9108)),
782 ( (0.5640), (0.8007), (~0.2022), (* P-O3'-60-tfo *)
783 (~0.8247), (0.5587), (~0.0878),
784 (0.0426), (0.2162), (0.9754),
785 (6.2694), (~7.0540), (3.3316)),
786 ( (2.8930), (8.5380), (~3.3280)), (* P *)
787 ( (1.6980), (7.6960), (~3.5570)), (* O1P *)
788 ( (3.2260), (9.5010), (~4.4020)), (* O2P *)
789 ( (4.1590), (7.6040), (~3.0340)), (* O5' *)
790 ( (5.4352), (8.2183), (~2.7757)), (* C5' *)
791 ( (5.3830), (8.7883), (~1.8481)), (* H5' *)
792 ( (5.7729), (8.7436), (~3.6691)), (* H5'' *)
793 ( (6.4830), (7.1518), (~2.5252)), (* C4' *)
794 ( (7.4749), (7.5972), (~2.4482)), (* H4' *)
795 ( (6.1626), (6.4620), (~1.2827)), (* O4' *)
796 ( (6.5431), (5.0992), (~1.3905)), (* C1' *)
797 ( (7.2871), (4.9328), (~0.6114)), (* H1' *)
798 ( (7.1852), (4.8935), (~2.7592)), (* C2' *)
799 ( (6.8573), (3.9363), (~3.1645)), (* H2'' *)
800 ( (8.5780), (5.1025), (~2.6046)), (* O2' *)
801 ( (8.9516), (4.7577), (~1.7902)), (* H2' *)
802 ( (6.5522), (6.0300), (~3.5612)), (* C3' *)
803 ( (5.5420), (5.7356), (~3.8459)), (* H3' *)
804 ( (7.3487), (6.4089), (~4.6867)), (* O3' *)
805 ( (4.7442), (0.4514), (~0.1390)), (* N1 *)
806 ( (6.3687), (2.1459), (~0.5926)), (* N3 *)
807 ( (5.9795), (0.9335), (~0.2657)), (* C2 *)
808 ( (5.3052), (2.9471), (~0.8125)), (* C4 *)
809 ( (3.9891), (2.5987), (~0.7230)), (* C5 *)
810 ( (3.7016), (1.2717), (~0.3647)), (* C6 *)
811 (A (
812 ( (2.4553), (0.7925), (~0.2390)), (* N6 *)
813 ( (3.1770), (3.6859), (~1.0198)), (* N7 *)
814 ( (5.3247), (4.2695), (~1.1710)), (* N9 *)
815 ( (4.0156), (4.6415), (~1.2759)), (* C8 *)
816 ( (6.7198), (0.1618), (~0.0547)), (* H2 *)
817 ( (1.6709), (1.3900), (~0.4039)), (* H61 *)
818 ( (2.3107), (~0.1627), (~0.0373)), (* H62 *)
819 ( (3.4426), (5.5361), (~1.5199))) (* H8 *)
820 )
821 )
822
823val rA02
824 = (
825 ( (0.5566), (0.0449), (0.8296), (* dgf-base-tfo *)
826 (0.5125), (0.7673), (~0.3854),
827 (~0.6538), (0.6397), (0.4041),
828 (~9.1161), (~3.7679), (~2.9968)),
829 ( (~0.8143), (~0.5091), (~0.2788), (* P-O3'-275-tfo *)
830 (~0.0433), (~0.4257), (0.9038),
831 (~0.5788), (0.7480), (0.3246),
832 (1.5227), (6.9114), (~7.0765)),
833 ( (0.3822), (~0.7477), (0.5430), (* P-O3'-180-tfo *)
834 (0.4552), (0.6637), (0.5935),
835 (~0.8042), (0.0203), (0.5941),
836 (~6.9472), (~4.1186), (~5.9108)),
837 ( (0.5640), (0.8007), (~0.2022), (* P-O3'-60-tfo *)
838 (~0.8247), (0.5587), (~0.0878),
839 (0.0426), (0.2162), (0.9754),
840 (6.2694), (~7.0540), (3.3316)),
841 ( (2.8930), (8.5380), (~3.3280)), (* P *)
842 ( (1.6980), (7.6960), (~3.5570)), (* O1P *)
843 ( (3.2260), (9.5010), (~4.4020)), (* O2P *)
844 ( (4.1590), (7.6040), (~3.0340)), (* O5' *)
845 ( (4.5778), (6.6594), (~4.0364)), (* C5' *)
846 ( (4.9220), (7.1963), (~4.9204)), (* H5' *)
847 ( (3.7996), (5.9091), (~4.1764)), (* H5'' *)
848 ( (5.7873), (5.8869), (~3.5482)), (* C4' *)
849 ( (6.0405), (5.0875), (~4.2446)), (* H4' *)
850 ( (6.9135), (6.8036), (~3.4310)), (* O4' *)
851 ( (7.7293), (6.4084), (~2.3392)), (* C1' *)
852 ( (8.7078), (6.1815), (~2.7624)), (* H1' *)
853 ( (7.1305), (5.1418), (~1.7347)), (* C2' *)
854 ( (7.2040), (5.1982), (~0.6486)), (* H2'' *)
855 ( (7.7417), (4.0392), (~2.3813)), (* O2' *)
856 ( (8.6785), (4.1443), (~2.5630)), (* H2' *)
857 ( (5.6666), (5.2728), (~2.1536)), (* C3' *)
858 ( (5.1747), (5.9805), (~1.4863)), (* H3' *)
859 ( (4.9997), (4.0086), (~2.1973)), (* O3' *)
860 ( (10.3245), (8.5459), (1.5467)), (* N1 *)
861 ( (9.8051), (6.9432), (~0.1497)), (* N3 *)
862 ( (10.5175), (7.4328), (0.8408)), (* C2 *)
863 ( (8.7523), (7.7422), (~0.4228)), (* C4 *)
864 ( (8.4257), (8.9060), (0.2099)), (* C5 *)
865 ( (9.2665), (9.3242), (1.2540)), (* C6 *)
866 (A (
867 ( (9.0664), (10.4462), (1.9610)), (* N6 *)
868 ( (7.2750), (9.4537), (~0.3428)), (* N7 *)
869 ( (7.7962), (7.5519), (~1.3859)), (* N9 *)
870 ( (6.9479), (8.6157), (~1.2771)), (* C8 *)
871 ( (11.4063), (6.9047), (1.1859)), (* H2 *)
872 ( (8.2845), (11.0341), (1.7552)), (* H61 *)
873 ( (9.6584), (10.6647), (2.7198)), (* H62 *)
874 ( (6.0430), (8.9853), (~1.7594))) (* H8 *)
875 )
876 )
877
878val rA03
879 = (
880 ( (~0.5021), (0.0731), (0.8617), (* dgf-base-tfo *)
881 (~0.8112), (0.3054), (~0.4986),
882 (~0.2996), (~0.9494), (~0.0940),
883 (6.4273), (~5.1944), (~3.7807)),
884 ( (~0.8143), (~0.5091), (~0.2788), (* P-O3'-275-tfo *)
885 (~0.0433), (~0.4257), (0.9038),
886 (~0.5788), (0.7480), (0.3246),
887 (1.5227), (6.9114), (~7.0765)),
888 ( (0.3822), (~0.7477), (0.5430), (* P-O3'-180-tfo *)
889 (0.4552), (0.6637), (0.5935),
890 (~0.8042), (0.0203), (0.5941),
891 (~6.9472), (~4.1186), (~5.9108)),
892 ( (0.5640), (0.8007), (~0.2022), (* P-O3'-60-tfo *)
893 (~0.8247), (0.5587), (~0.0878),
894 (0.0426), (0.2162), (0.9754),
895 (6.2694), (~7.0540), (3.3316)),
896 ( (2.8930), (8.5380), (~3.3280)), (* P *)
897 ( (1.6980), (7.6960), (~3.5570)), (* O1P *)
898 ( (3.2260), (9.5010), (~4.4020)), (* O2P *)
899 ( (4.1590), (7.6040), (~3.0340)), (* O5' *)
900 ( (4.1214), (6.7116), (~1.9049)), (* C5' *)
901 ( (3.3465), (5.9610), (~2.0607)), (* H5' *)
902 ( (4.0789), (7.2928), (~0.9837)), (* H5'' *)
903 ( (5.4170), (5.9293), (~1.8186)), (* C4' *)
904 ( (5.4506), (5.3400), (~0.9023)), (* H4' *)
905 ( (5.5067), (5.0417), (~2.9703)), (* O4' *)
906 ( (6.8650), (4.9152), (~3.3612)), (* C1' *)
907 ( (7.1090), (3.8577), (~3.2603)), (* H1' *)
908 ( (7.7152), (5.7282), (~2.3894)), (* C2' *)
909 ( (8.5029), (6.2356), (~2.9463)), (* H2'' *)
910 ( (8.1036), (4.8568), (~1.3419)), (* O2' *)
911 ( (8.3270), (3.9651), (~1.6184)), (* H2' *)
912 ( (6.7003), (6.7565), (~1.8911)), (* C3' *)
913 ( (6.5898), (7.5329), (~2.6482)), (* H3' *)
914 ( (7.0505), (7.2878), (~0.6105)), (* O3' *)
915 ( (9.6740), (4.7656), (~7.6614)), (* N1 *)
916 ( (9.0739), (4.3013), (~5.3941)), (* N3 *)
917 ( (9.8416), (4.2192), (~6.4581)), (* C2 *)
918 ( (7.9885), (5.0632), (~5.6446)), (* C4 *)
919 ( (7.6822), (5.6856), (~6.8194)), (* C5 *)
920 ( (8.5831), (5.5215), (~7.8840)), (* C6 *)
921 (A (
922 ( (8.4084), (6.0747), (~9.0933)), (* N6 *)
923 ( (6.4857), (6.3816), (~6.7035)), (* N7 *)
924 ( (6.9740), (5.3703), (~4.7760)), (* N9 *)
925 ( (6.1133), (6.1613), (~5.4808)), (* C8 *)
926 ( (10.7627), (3.6375), (~6.4220)), (* H2 *)
927 ( (7.6031), (6.6390), (~9.2733)), (* H61 *)
928 ( (9.1004), (5.9708), (~9.7893)), (* H62 *)
929 ( (5.1705), (6.6830), (~5.3167))) (* H8 *)
930 )
931 )
932
933val rA04
934 = (
935 ( (~0.5426), (~0.8175), (0.1929), (* dgf-base-tfo *)
936 (0.8304), (~0.5567), (~0.0237),
937 (0.1267), (0.1473), (0.9809),
938 (~0.5075), (8.3929), (0.2229)),
939 ( (~0.8143), (~0.5091), (~0.2788), (* P-O3'-275-tfo *)
940 (~0.0433), (~0.4257), (0.9038),
941 (~0.5788), (0.7480), (0.3246),
942 (1.5227), (6.9114), (~7.0765)),
943 ( (0.3822), (~0.7477), (0.5430), (* P-O3'-180-tfo *)
944 (0.4552), (0.6637), (0.5935),
945 (~0.8042), (0.0203), (0.5941),
946 (~6.9472), (~4.1186), (~5.9108)),
947 ( (0.5640), (0.8007), (~0.2022), (* P-O3'-60-tfo *)
948 (~0.8247), (0.5587), (~0.0878),
949 (0.0426), (0.2162), (0.9754),
950 (6.2694), (~7.0540), (3.3316)),
951 ( (2.8930), (8.5380), (~3.3280)), (* P *)
952 ( (1.6980), (7.6960), (~3.5570)), (* O1P *)
953 ( (3.2260), (9.5010), (~4.4020)), (* O2P *)
954 ( (4.1590), (7.6040), (~3.0340)), (* O5' *)
955 ( (5.4352), (8.2183), (~2.7757)), (* C5' *)
956 ( (5.3830), (8.7883), (~1.8481)), (* H5' *)
957 ( (5.7729), (8.7436), (~3.6691)), (* H5'' *)
958 ( (6.4830), (7.1518), (~2.5252)), (* C4' *)
959 ( (7.4749), (7.5972), (~2.4482)), (* H4' *)
960 ( (6.1626), (6.4620), (~1.2827)), (* O4' *)
961 ( (6.5431), (5.0992), (~1.3905)), (* C1' *)
962 ( (7.2871), (4.9328), (~0.6114)), (* H1' *)
963 ( (7.1852), (4.8935), (~2.7592)), (* C2' *)
964 ( (6.8573), (3.9363), (~3.1645)), (* H2'' *)
965 ( (8.5780), (5.1025), (~2.6046)), (* O2' *)
966 ( (8.9516), (4.7577), (~1.7902)), (* H2' *)
967 ( (6.5522), (6.0300), (~3.5612)), (* C3' *)
968 ( (5.5420), (5.7356), (~3.8459)), (* H3' *)
969 ( (7.3487), (6.4089), (~4.6867)), (* O3' *)
970 ( (3.6343), (2.6680), (2.0783)), (* N1 *)
971 ( (5.4505), (3.9805), (1.2446)), (* N3 *)
972 ( (4.7540), (3.3816), (2.1851)), (* C2 *)
973 ( (4.8805), (3.7951), (0.0354)), (* C4 *)
974 ( (3.7416), (3.0925), (~0.2305)), (* C5 *)
975 ( (3.0873), (2.4980), (0.8606)), (* C6 *)
976 (A (
977 ( (1.9600), (1.7805), (0.7462)), (* N6 *)
978 ( (3.4605), (3.1184), (~1.5906)), (* N7 *)
979 ( (5.3247), (4.2695), (~1.1710)), (* N9 *)
980 ( (4.4244), (3.8244), (~2.0953)), (* C8 *)
981 ( (5.0814), (3.4352), (3.2234)), (* H2 *)
982 ( (1.5423), (1.6454), (~0.1520)), (* H61 *)
983 ( (1.5716), (1.3398), (1.5392)), (* H62 *)
984 ( (4.2675), (3.8876), (~3.1721))) (* H8 *)
985 )
986 )
987
988val rA05
989 = (
990 ( (~0.5891), (0.0449), (0.8068), (* dgf-base-tfo *)
991 (0.5375), (0.7673), (0.3498),
992 (~0.6034), (0.6397), (~0.4762),
993 (~0.3019), (~3.7679), (~9.5913)),
994 ( (~0.8143), (~0.5091), (~0.2788), (* P-O3'-275-tfo *)
995 (~0.0433), (~0.4257), (0.9038),
996 (~0.5788), (0.7480), (0.3246),
997 (1.5227), (6.9114), (~7.0765)),
998 ( (0.3822), (~0.7477), (0.5430), (* P-O3'-180-tfo *)
999 (0.4552), (0.6637), (0.5935),
1000 (~0.8042), (0.0203), (0.5941),
1001 (~6.9472), (~4.1186), (~5.9108)),
1002 ( (0.5640), (0.8007), (~0.2022), (* P-O3'-60-tfo *)
1003 (~0.8247), (0.5587), (~0.0878),
1004 (0.0426), (0.2162), (0.9754),
1005 (6.2694), (~7.0540), (3.3316)),
1006 ( (2.8930), (8.5380), (~3.3280)), (* P *)
1007 ( (1.6980), (7.6960), (~3.5570)), (* O1P *)
1008 ( (3.2260), (9.5010), (~4.4020)), (* O2P *)
1009 ( (4.1590), (7.6040), (~3.0340)), (* O5' *)
1010 ( (4.5778), (6.6594), (~4.0364)), (* C5' *)
1011 ( (4.9220), (7.1963), (~4.9204)), (* H5' *)
1012 ( (3.7996), (5.9091), (~4.1764)), (* H5'' *)
1013 ( (5.7873), (5.8869), (~3.5482)), (* C4' *)
1014 ( (6.0405), (5.0875), (~4.2446)), (* H4' *)
1015 ( (6.9135), (6.8036), (~3.4310)), (* O4' *)
1016 ( (7.7293), (6.4084), (~2.3392)), (* C1' *)
1017 ( (8.7078), (6.1815), (~2.7624)), (* H1' *)
1018 ( (7.1305), (5.1418), (~1.7347)), (* C2' *)
1019 ( (7.2040), (5.1982), (~0.6486)), (* H2'' *)
1020 ( (7.7417), (4.0392), (~2.3813)), (* O2' *)
1021 ( (8.6785), (4.1443), (~2.5630)), (* H2' *)
1022 ( (5.6666), (5.2728), (~2.1536)), (* C3' *)
1023 ( (5.1747), (5.9805), (~1.4863)), (* H3' *)
1024 ( (4.9997), (4.0086), (~2.1973)), (* O3' *)
1025 ( (10.2594), (10.6774), (~1.0056)), (* N1 *)
1026 ( (9.7528), (8.7080), (~2.2631)), (* N3 *)
1027 ( (10.4471), (9.7876), (~1.9791)), (* C2 *)
1028 ( (8.7271), (8.5575), (~1.3991)), (* C4 *)
1029 ( (8.4100), (9.3803), (~0.3580)), (* C5 *)
1030 ( (9.2294), (10.5030), (~0.1574)), (* C6 *)
1031 (A (
1032 ( (9.0349), (11.3951), (0.8250)), (* N6 *)
1033 ( (7.2891), (8.9068), (0.3121)), (* N7 *)
1034 ( (7.7962), (7.5519), (~1.3859)), (* N9 *)
1035 ( (6.9702), (7.8292), (~0.3353)), (* C8 *)
1036 ( (11.3132), (10.0537), (~2.5851)), (* H2 *)
1037 ( (8.2741), (11.2784), (1.4629)), (* H61 *)
1038 ( (9.6733), (12.1368), (0.9529)), (* H62 *)
1039 ( (6.0888), (7.3990), (0.1403))) (* H8 *)
1040 )
1041 )
1042
1043val rA06
1044 = (
1045 ( (~0.9815), (0.0731), (~0.1772), (* dgf-base-tfo *)
1046 (0.1912), (0.3054), (~0.9328),
1047 (~0.0141), (~0.9494), (~0.3137),
1048 (5.7506), (~5.1944), (4.7470)),
1049 ( (~0.8143), (~0.5091), (~0.2788), (* P-O3'-275-tfo *)
1050 (~0.0433), (~0.4257), (0.9038),
1051 (~0.5788), (0.7480), (0.3246),
1052 (1.5227), (6.9114), (~7.0765)),
1053 ( (0.3822), (~0.7477), (0.5430), (* P-O3'-180-tfo *)
1054 (0.4552), (0.6637), (0.5935),
1055 (~0.8042), (0.0203), (0.5941),
1056 (~6.9472), (~4.1186), (~5.9108)),
1057 ( (0.5640), (0.8007), (~0.2022), (* P-O3'-60-tfo *)
1058 (~0.8247), (0.5587), (~0.0878),
1059 (0.0426), (0.2162), (0.9754),
1060 (6.2694), (~7.0540), (3.3316)),
1061 ( (2.8930), (8.5380), (~3.3280)), (* P *)
1062 ( (1.6980), (7.6960), (~3.5570)), (* O1P *)
1063 ( (3.2260), (9.5010), (~4.4020)), (* O2P *)
1064 ( (4.1590), (7.6040), (~3.0340)), (* O5' *)
1065 ( (4.1214), (6.7116), (~1.9049)), (* C5' *)
1066 ( (3.3465), (5.9610), (~2.0607)), (* H5' *)
1067 ( (4.0789), (7.2928), (~0.9837)), (* H5'' *)
1068 ( (5.4170), (5.9293), (~1.8186)), (* C4' *)
1069 ( (5.4506), (5.3400), (~0.9023)), (* H4' *)
1070 ( (5.5067), (5.0417), (~2.9703)), (* O4' *)
1071 ( (6.8650), (4.9152), (~3.3612)), (* C1' *)
1072 ( (7.1090), (3.8577), (~3.2603)), (* H1' *)
1073 ( (7.7152), (5.7282), (~2.3894)), (* C2' *)
1074 ( (8.5029), (6.2356), (~2.9463)), (* H2'' *)
1075 ( (8.1036), (4.8568), (~1.3419)), (* O2' *)
1076 ( (8.3270), (3.9651), (~1.6184)), (* H2' *)
1077 ( (6.7003), (6.7565), (~1.8911)), (* C3' *)
1078 ( (6.5898), (7.5329), (~2.6482)), (* H3' *)
1079 ( (7.0505), (7.2878), (~0.6105)), (* O3' *)
1080 ( (6.6624), (3.5061), (~8.2986)), (* N1 *)
1081 ( (6.5810), (3.2570), (~5.9221)), (* N3 *)
1082 ( (6.5151), (2.8263), (~7.1625)), (* C2 *)
1083 ( (6.8364), (4.5817), (~5.8882)), (* C4 *)
1084 ( (7.0116), (5.4064), (~6.9609)), (* C5 *)
1085 ( (6.9173), (4.8260), (~8.2361)), (* C6 *)
1086 (A (
1087 ( (7.0668), (5.5163), (~9.3763)), (* N6 *)
1088 ( (7.2573), (6.7070), (~6.5394)), (* N7 *)
1089 ( (6.9740), (5.3703), (~4.7760)), (* N9 *)
1090 ( (7.2238), (6.6275), (~5.2453)), (* C8 *)
1091 ( (6.3146), (1.7741), (~7.3641)), (* H2 *)
1092 ( (7.2568), (6.4972), (~9.3456)), (* H61 *)
1093 ( (7.0437), (5.0478), (~10.2446)), (* H62 *)
1094 ( (7.4108), (7.6227), (~4.8418))) (* H8 *)
1095 )
1096 )
1097
1098val rA07
1099 = (
1100 ( (0.2379), (0.1310), (~0.9624), (* dgf-base-tfo *)
1101 (~0.5876), (~0.7696), (~0.2499),
1102 (~0.7734), (0.6249), (~0.1061),
1103 (30.9870), (~26.9344), (42.6416)),
1104 ( (0.7529), (0.1548), (0.6397), (* P-O3'-275-tfo *)
1105 (0.2952), (~0.9481), (~0.1180),
1106 (0.5882), (0.2777), (~0.7595),
1107 (~58.8919), (~11.3095), (6.0866)),
1108 ( (~0.0239), (0.9667), (~0.2546), (* P-O3'-180-tfo *)
1109 (0.9731), (~0.0359), (~0.2275),
1110 (~0.2290), (~0.2532), (~0.9399),
1111 (3.5401), (~29.7913), (52.2796)),
1112 ( (~0.8912), (~0.4531), (0.0242), (* P-O3'-60-tfo *)
1113 (~0.1183), (0.1805), (~0.9764),
1114 (0.4380), (~0.8730), (~0.2145),
1115 (19.9023), (54.8054), (15.2799)),
1116 ( (41.8210), (8.3880), (43.5890)), (* P *)
1117 ( (42.5400), (8.0450), (44.8330)), (* O1P *)
1118 ( (42.2470), (9.6920), (42.9910)), (* O2P *)
1119 ( (40.2550), (8.2030), (43.7340)), (* O5' *)
1120 ( (39.3505), (8.4697), (42.6565)), (* C5' *)
1121 ( (39.1377), (7.5433), (42.1230)), (* H5' *)
1122 ( (39.7203), (9.3119), (42.0717)), (* H5'' *)
1123 ( (38.0405), (8.9195), (43.2869)), (* C4' *)
1124 ( (37.3687), (9.3036), (42.5193)), (* H4' *)
1125 ( (37.4319), (7.8146), (43.9387)), (* O4' *)
1126 ( (37.1959), (8.1354), (45.3237)), (* C1' *)
1127 ( (36.1788), (8.5202), (45.3970)), (* H1' *)
1128 ( (38.1721), (9.2328), (45.6504)), (* C2' *)
1129 ( (39.1555), (8.7939), (45.8188)), (* H2'' *)
1130 ( (37.7862), (10.0617), (46.7013)), (* O2' *)
1131 ( (37.3087), (9.6229), (47.4092)), (* H2' *)
1132 ( (38.1844), (10.0268), (44.3367)), (* C3' *)
1133 ( (39.1578), (10.5054), (44.2289)), (* H3' *)
1134 ( (37.0547), (10.9127), (44.3441)), (* O3' *)
1135 ( (34.8811), (4.2072), (47.5784)), (* N1 *)
1136 ( (35.1084), (6.1336), (46.1818)), (* N3 *)
1137 ( (34.4108), (5.1360), (46.7207)), (* C2 *)
1138 ( (36.3908), (6.1224), (46.6053)), (* C4 *)
1139 ( (36.9819), (5.2334), (47.4697)), (* C5 *)
1140 ( (36.1786), (4.1985), (48.0035)), (* C6 *)
1141 (A (
1142 ( (36.6103), (3.2749), (48.8452)), (* N6 *)
1143 ( (38.3236), (5.5522), (47.6595)), (* N7 *)
1144 ( (37.3887), (7.0024), (46.2437)), (* N9 *)
1145 ( (38.5055), (6.6096), (46.9057)), (* C8 *)
1146 ( (33.3553), (5.0152), (46.4771)), (* H2 *)
1147 ( (37.5730), (3.2804), (49.1507)), (* H61 *)
1148 ( (35.9775), (2.5638), (49.1828)), (* H62 *)
1149 ( (39.5461), (6.9184), (47.0041))) (* H8 *)
1150 )
1151 )
1152
1153val rA08
1154 = (
1155 ( (0.1084), (~0.0895), (~0.9901), (* dgf-base-tfo *)
1156 (0.9789), (~0.1638), (0.1220),
1157 (~0.1731), (~0.9824), (0.0698),
1158 (~2.9039), (47.2655), (33.0094)),
1159 ( (0.7529), (0.1548), (0.6397), (* P-O3'-275-tfo *)
1160 (0.2952), (~0.9481), (~0.1180),
1161 (0.5882), (0.2777), (~0.7595),
1162 (~58.8919), (~11.3095), (6.0866)),
1163 ( (~0.0239), (0.9667), (~0.2546), (* P-O3'-180-tfo *)
1164 (0.9731), (~0.0359), (~0.2275),
1165 (~0.2290), (~0.2532), (~0.9399),
1166 (3.5401), (~29.7913), (52.2796)),
1167 ( (~0.8912), (~0.4531), (0.0242), (* P-O3'-60-tfo *)
1168 (~0.1183), (0.1805), (~0.9764),
1169 (0.4380), (~0.8730), (~0.2145),
1170 (19.9023), (54.8054), (15.2799)),
1171 ( (41.8210), (8.3880), (43.5890)), (* P *)
1172 ( (42.5400), (8.0450), (44.8330)), (* O1P *)
1173 ( (42.2470), (9.6920), (42.9910)), (* O2P *)
1174 ( (40.2550), (8.2030), (43.7340)), (* O5' *)
1175 ( (39.4850), (8.9301), (44.6977)), (* C5' *)
1176 ( (39.0638), (9.8199), (44.2296)), (* H5' *)
1177 ( (40.0757), (9.0713), (45.6029)), (* H5'' *)
1178 ( (38.3102), (8.0414), (45.0789)), (* C4' *)
1179 ( (37.7842), (8.4637), (45.9351)), (* H4' *)
1180 ( (37.4200), (7.9453), (43.9769)), (* O4' *)
1181 ( (37.2249), (6.5609), (43.6273)), (* C1' *)
1182 ( (36.3360), (6.2168), (44.1561)), (* H1' *)
1183 ( (38.4347), (5.8414), (44.1590)), (* C2' *)
1184 ( (39.2688), (5.9974), (43.4749)), (* H2'' *)
1185 ( (38.2344), (4.4907), (44.4348)), (* O2' *)
1186 ( (37.6374), (4.0386), (43.8341)), (* H2' *)
1187 ( (38.6926), (6.6079), (45.4637)), (* C3' *)
1188 ( (39.7585), (6.5640), (45.6877)), (* H3' *)
1189 ( (37.8238), (6.0705), (46.4723)), (* O3' *)
1190 ( (33.9162), (6.2598), (39.7758)), (* N1 *)
1191 ( (34.6709), (6.5759), (42.0215)), (* N3 *)
1192 ( (33.7257), (6.5186), (41.0858)), (* C2 *)
1193 ( (35.8935), (6.3324), (41.5018)), (* C4 *)
1194 ( (36.2105), (6.0601), (40.1932)), (* C5 *)
1195 ( (35.1538), (6.0151), (39.2537)), (* C6 *)
1196 (A (
1197 ( (35.3088), (5.7642), (37.9649)), (* N6 *)
1198 ( (37.5818), (5.8677), (40.0507)), (* N7 *)
1199 ( (37.0932), (6.3197), (42.1810)), (* N9 *)
1200 ( (38.0509), (6.0354), (41.2635)), (* C8 *)
1201 ( (32.6830), (6.6898), (41.3532)), (* H2 *)
1202 ( (36.2305), (5.5855), (37.5925)), (* H61 *)
1203 ( (34.5056), (5.7512), (37.3528)), (* H62 *)
1204 ( (39.1318), (5.8993), (41.2285))) (* H8 *)
1205 )
1206 )
1207
1208val rA09
1209 = (
1210 ( (0.8467), (0.4166), (~0.3311), (* dgf-base-tfo *)
1211 (~0.3962), (0.9089), (0.1303),
1212 (0.3552), (0.0209), (0.9346),
1213 (~42.7319), (~26.6223), (~29.8163)),
1214 ( (0.7529), (0.1548), (0.6397), (* P-O3'-275-tfo *)
1215 (0.2952), (~0.9481), (~0.1180),
1216 (0.5882), (0.2777), (~0.7595),
1217 (~58.8919), (~11.3095), (6.0866)),
1218 ( (~0.0239), (0.9667), (~0.2546), (* P-O3'-180-tfo *)
1219 (0.9731), (~0.0359), (~0.2275),
1220 (~0.2290), (~0.2532), (~0.9399),
1221 (3.5401), (~29.7913), (52.2796)),
1222 ( (~0.8912), (~0.4531), (0.0242), (* P-O3'-60-tfo *)
1223 (~0.1183), (0.1805), (~0.9764),
1224 (0.4380), (~0.8730), (~0.2145),
1225 (19.9023), (54.8054), (15.2799)),
1226 ( (41.8210), (8.3880), (43.5890)), (* P *)
1227 ( (42.5400), (8.0450), (44.8330)), (* O1P *)
1228 ( (42.2470), (9.6920), (42.9910)), (* O2P *)
1229 ( (40.2550), (8.2030), (43.7340)), (* O5' *)
1230 ( (39.3505), (8.4697), (42.6565)), (* C5' *)
1231 ( (39.1377), (7.5433), (42.1230)), (* H5' *)
1232 ( (39.7203), (9.3119), (42.0717)), (* H5'' *)
1233 ( (38.0405), (8.9195), (43.2869)), (* C4' *)
1234 ( (37.6479), (8.1347), (43.9335)), (* H4' *)
1235 ( (38.2691), (10.0933), (44.0524)), (* O4' *)
1236 ( (37.3999), (11.1488), (43.5973)), (* C1' *)
1237 ( (36.5061), (11.1221), (44.2206)), (* H1' *)
1238 ( (37.0364), (10.7838), (42.1836)), (* C2' *)
1239 ( (37.8636), (11.0489), (41.5252)), (* H2'' *)
1240 ( (35.8275), (11.3133), (41.7379)), (* O2' *)
1241 ( (35.6214), (12.1896), (42.0714)), (* H2' *)
1242 ( (36.9316), (9.2556), (42.2837)), (* C3' *)
1243 ( (37.1778), (8.8260), (41.3127)), (* H3' *)
1244 ( (35.6285), (8.9334), (42.7926)), (* O3' *)
1245 ( (38.1482), (15.2833), (46.4641)), (* N1 *)
1246 ( (37.3641), (13.0968), (45.9007)), (* N3 *)
1247 ( (37.5032), (14.1288), (46.7300)), (* C2 *)
1248 ( (37.9570), (13.3377), (44.7113)), (* C4 *)
1249 ( (38.6397), (14.4660), (44.3267)), (* C5 *)
1250 ( (38.7473), (15.5229), (45.2609)), (* C6 *)
1251 (A (
1252 ( (39.3720), (16.6649), (45.0297)), (* N6 *)
1253 ( (39.1079), (14.3351), (43.0223)), (* N7 *)
1254 ( (38.0132), (12.4868), (43.6280)), (* N9 *)
1255 ( (38.7058), (13.1402), (42.6620)), (* C8 *)
1256 ( (37.0731), (14.0857), (47.7306)), (* H2 *)
1257 ( (39.8113), (16.8281), (44.1350)), (* H61 *)
1258 ( (39.4100), (17.3741), (45.7478)), (* H62 *)
1259 ( (39.0412), (12.9660), (41.6397))) (* H8 *)
1260 )
1261 )
1262
1263val rA10
1264 = (
1265 ( (0.7063), (0.6317), (~0.3196), (* dgf-base-tfo *)
1266 (~0.0403), (~0.4149), (~0.9090),
1267 (~0.7068), (0.6549), (~0.2676),
1268 (6.4402), (~52.1496), (30.8246)),
1269 ( (0.7529), (0.1548), (0.6397), (* P-O3'-275-tfo *)
1270 (0.2952), (~0.9481), (~0.1180),
1271 (0.5882), (0.2777), (~0.7595),
1272 (~58.8919), (~11.3095), (6.0866)),
1273 ( (~0.0239), (0.9667), (~0.2546), (* P-O3'-180-tfo *)
1274 (0.9731), (~0.0359), (~0.2275),
1275 (~0.2290), (~0.2532), (~0.9399),
1276 (3.5401), (~29.7913), (52.2796)),
1277 ( (~0.8912), (~0.4531), (0.0242), (* P-O3'-60-tfo *)
1278 (~0.1183), (0.1805), (~0.9764),
1279 (0.4380), (~0.8730), (~0.2145),
1280 (19.9023), (54.8054), (15.2799)),
1281 ( (41.8210), (8.3880), (43.5890)), (* P *)
1282 ( (42.5400), (8.0450), (44.8330)), (* O1P *)
1283 ( (42.2470), (9.6920), (42.9910)), (* O2P *)
1284 ( (40.2550), (8.2030), (43.7340)), (* O5' *)
1285 ( (39.4850), (8.9301), (44.6977)), (* C5' *)
1286 ( (39.0638), (9.8199), (44.2296)), (* H5' *)
1287 ( (40.0757), (9.0713), (45.6029)), (* H5'' *)
1288 ( (38.3102), (8.0414), (45.0789)), (* C4' *)
1289 ( (37.7099), (7.8166), (44.1973)), (* H4' *)
1290 ( (38.8012), (6.8321), (45.6380)), (* O4' *)
1291 ( (38.2431), (6.6413), (46.9529)), (* C1' *)
1292 ( (37.3505), (6.0262), (46.8385)), (* H1' *)
1293 ( (37.8484), (8.0156), (47.4214)), (* C2' *)
1294 ( (38.7381), (8.5406), (47.7690)), (* H2'' *)
1295 ( (36.8286), (8.0368), (48.3701)), (* O2' *)
1296 ( (36.8392), (7.3063), (48.9929)), (* H2' *)
1297 ( (37.3576), (8.6512), (46.1132)), (* C3' *)
1298 ( (37.5207), (9.7275), (46.1671)), (* H3' *)
1299 ( (35.9985), (8.2392), (45.9032)), (* O3' *)
1300 ( (39.9117), (2.2278), (48.8527)), (* N1 *)
1301 ( (38.6207), (3.6941), (47.4757)), (* N3 *)
1302 ( (38.9872), (2.4888), (47.9057)), (* C2 *)
1303 ( (39.2961), (4.6720), (48.1174)), (* C4 *)
1304 ( (40.2546), (4.5307), (49.0912)), (* C5 *)
1305 ( (40.5932), (3.2189), (49.4985)), (* C6 *)
1306 (A (
1307 ( (41.4938), (2.9317), (50.4229)), (* N6 *)
1308 ( (40.7195), (5.7755), (49.5060)), (* N7 *)
1309 ( (39.1730), (6.0305), (47.9170)), (* N9 *)
1310 ( (40.0413), (6.6250), (48.7728)), (* C8 *)
1311 ( (38.5257), (1.5960), (47.4838)), (* H2 *)
1312 ( (41.9907), (3.6753), (50.8921)), (* H61 *)
1313 ( (41.6848), (1.9687), (50.6599)), (* H62 *)
1314 ( (40.3571), (7.6321), (49.0452))) (* H8 *)
1315 )
1316 )
1317
1318val rAs = [rA01,rA02,rA03,rA04,rA05,rA06,rA07,rA08,rA09,rA10]
1319
1320val rC
1321 = (
1322 ( (~0.0359), (~0.8071), (0.5894), (* dgf-base-tfo *)
1323 (~0.2669), (0.5761), (0.7726),
1324 (~0.9631), (~0.1296), (~0.2361),
1325 (0.1584), (8.3434), (0.5434)),
1326 ( (~0.8313), (~0.4738), (~0.2906), (* P-O3'-275-tfo *)
1327 (0.0649), (0.4366), (~0.8973),
1328 (0.5521), (~0.7648), (~0.3322),
1329 (1.6833), (6.8060), (~7.0011)),
1330 ( (0.3445), (~0.7630), (0.5470), (* P-O3'-180-tfo *)
1331 (~0.4628), (~0.6450), (~0.6082),
1332 (0.8168), (~0.0436), (~0.5753),
1333 (~6.8179), (~3.9778), (~5.9887)),
1334 ( (0.5855), (0.7931), (~0.1682), (* P-O3'-60-tfo *)
1335 (0.8103), (~0.5790), (0.0906),
1336 (~0.0255), (~0.1894), (~0.9816),
1337 (6.1203), (~7.1051), (3.1984)),
1338 ( (2.6760), (~8.4960), (3.2880)), (* P *)
1339 ( (1.4950), (~7.6230), (3.4770)), (* O1P *)
1340 ( (2.9490), (~9.4640), (4.3740)), (* O2P *)
1341 ( (3.9730), (~7.5950), (3.0340)), (* O5' *)
1342 ( (5.2430), (~8.2420), (2.8260)), (* C5' *)
1343 ( (5.1974), (~8.8497), (1.9223)), (* H5' *)
1344 ( (5.5548), (~8.7348), (3.7469)), (* H5'' *)
1345 ( (6.3140), (~7.2060), (2.5510)), (* C4' *)
1346 ( (7.2954), (~7.6762), (2.4898)), (* H4' *)
1347 ( (6.0140), (~6.5420), (1.2890)), (* O4' *)
1348 ( (6.4190), (~5.1840), (1.3620)), (* C1' *)
1349 ( (7.1608), (~5.0495), (0.5747)), (* H1' *)
1350 ( (7.0760), (~4.9560), (2.7270)), (* C2' *)
1351 ( (6.7770), (~3.9803), (3.1099)), (* H2'' *)
1352 ( (8.4500), (~5.1930), (2.5810)), (* O2' *)
1353 ( (8.8309), (~4.8755), (1.7590)), (* H2' *)
1354 ( (6.4060), (~6.0590), (3.5580)), (* C3' *)
1355 ( (5.4021), (~5.7313), (3.8281)), (* H3' *)
1356 ( (7.1570), (~6.4240), (4.7070)), (* O3' *)
1357 ( (5.2170), (~4.3260), (1.1690)), (* N1 *)
1358 ( (4.2960), (~2.2560), (0.6290)), (* N3 *)
1359 ( (5.4330), (~3.0200), (0.7990)), (* C2 *)
1360 ( (2.9930), (~2.6780), (0.7940)), (* C4 *)
1361 ( (2.8670), (~4.0630), (1.1830)), (* C5 *)
1362 ( (3.9570), (~4.8300), (1.3550)), (* C6 *)
1363 (C (
1364 ( (2.0187), (~1.8047), (0.5874)), (* N4 *)
1365 ( (6.5470), (~2.5560), (0.6290)), (* O2 *)
1366 ( (1.0684), (~2.1236), (0.7109)), (* H41 *)
1367 ( (2.2344), (~0.8560), (0.3162)), (* H42 *)
1368 ( (1.8797), (~4.4972), (1.3404)), (* H5 *)
1369 ( (3.8479), (~5.8742), (1.6480))) (* H6 *)
1370 )
1371 )
1372
1373val rC01
1374 = (
1375 ( (~0.0137), (~0.8012), (0.5983), (* dgf-base-tfo *)
1376 (~0.2523), (0.5817), (0.7733),
1377 (~0.9675), (~0.1404), (~0.2101),
1378 (0.2031), (8.3874), (0.4228)),
1379 ( (~0.8313), (~0.4738), (~0.2906), (* P-O3'-275-tfo *)
1380 (0.0649), (0.4366), (~0.8973),
1381 (0.5521), (~0.7648), (~0.3322),
1382 (1.6833), (6.8060), (~7.0011)),
1383 ( (0.3445), (~0.7630), (0.5470), (* P-O3'-180-tfo *)
1384 (~0.4628), (~0.6450), (~0.6082),
1385 (0.8168), (~0.0436), (~0.5753),
1386 (~6.8179), (~3.9778), (~5.9887)),
1387 ( (0.5855), (0.7931), (~0.1682), (* P-O3'-60-tfo *)
1388 (0.8103), (~0.5790), (0.0906),
1389 (~0.0255), (~0.1894), (~0.9816),
1390 (6.1203), (~7.1051), (3.1984)),
1391 ( (2.6760), (~8.4960), (3.2880)), (* P *)
1392 ( (1.4950), (~7.6230), (3.4770)), (* O1P *)
1393 ( (2.9490), (~9.4640), (4.3740)), (* O2P *)
1394 ( (3.9730), (~7.5950), (3.0340)), (* O5' *)
1395 ( (5.2416), (~8.2422), (2.8181)), (* C5' *)
1396 ( (5.2050), (~8.8128), (1.8901)), (* H5' *)
1397 ( (5.5368), (~8.7738), (3.7227)), (* H5'' *)
1398 ( (6.3232), (~7.2037), (2.6002)), (* C4' *)
1399 ( (7.3048), (~7.6757), (2.5577)), (* H4' *)
1400 ( (6.0635), (~6.5092), (1.3456)), (* O4' *)
1401 ( (6.4697), (~5.1547), (1.4629)), (* C1' *)
1402 ( (7.2354), (~5.0043), (0.7018)), (* H1' *)
1403 ( (7.0856), (~4.9610), (2.8521)), (* C2' *)
1404 ( (6.7777), (~3.9935), (3.2487)), (* H2'' *)
1405 ( (8.4627), (~5.1992), (2.7423)), (* O2' *)
1406 ( (8.8693), (~4.8638), (1.9399)), (* H2' *)
1407 ( (6.3877), (~6.0809), (3.6362)), (* C3' *)
1408 ( (5.3770), (~5.7562), (3.8834)), (* H3' *)
1409 ( (7.1024), (~6.4754), (4.7985)), (* O3' *)
1410 ( (5.2764), (~4.2883), (1.2538)), (* N1 *)
1411 ( (4.3777), (~2.2062), (0.7229)), (* N3 *)
1412 ( (5.5069), (~2.9779), (0.9088)), (* C2 *)
1413 ( (3.0693), (~2.6246), (0.8500)), (* C4 *)
1414 ( (2.9279), (~4.0146), (1.2149)), (* C5 *)
1415 ( (4.0101), (~4.7892), (1.4017)), (* C6 *)
1416 (C (
1417 ( (2.1040), (~1.7437), (0.6331)), (* N4 *)
1418 ( (6.6267), (~2.5166), (0.7728)), (* O2 *)
1419 ( (1.1496), (~2.0600), (0.7287)), (* H41 *)
1420 ( (2.3303), (~0.7921), (0.3815)), (* H42 *)
1421 ( (1.9353), (~4.4465), (1.3419)), (* H5 *)
1422 ( (3.8895), (~5.8371), (1.6762))) (* H6 *)
1423 )
1424 )
1425
1426val rC02
1427 = (
1428 ( (0.5141), (0.0246), (0.8574), (* dgf-base-tfo *)
1429 (~0.5547), (~0.7529), (0.3542),
1430 (0.6542), (~0.6577), (~0.3734),
1431 (~9.1111), (~3.4598), (~3.2939)),
1432 ( (~0.8313), (~0.4738), (~0.2906), (* P-O3'-275-tfo *)
1433 (0.0649), (0.4366), (~0.8973),
1434 (0.5521), (~0.7648), (~0.3322),
1435 (1.6833), (6.8060), (~7.0011)),
1436 ( (0.3445), (~0.7630), (0.5470), (* P-O3'-180-tfo *)
1437 (~0.4628), (~0.6450), (~0.6082),
1438 (0.8168), (~0.0436), (~0.5753),
1439 (~6.8179), (~3.9778), (~5.9887)),
1440 ( (0.5855), (0.7931), (~0.1682), (* P-O3'-60-tfo *)
1441 (0.8103), (~0.5790), (0.0906),
1442 (~0.0255), (~0.1894), (~0.9816),
1443 (6.1203), (~7.1051), (3.1984)),
1444 ( (2.6760), (~8.4960), (3.2880)), (* P *)
1445 ( (1.4950), (~7.6230), (3.4770)), (* O1P *)
1446 ( (2.9490), (~9.4640), (4.3740)), (* O2P *)
1447 ( (3.9730), (~7.5950), (3.0340)), (* O5' *)
1448 ( (4.3825), (~6.6585), (4.0489)), (* C5' *)
1449 ( (4.6841), (~7.2019), (4.9443)), (* H5' *)
1450 ( (3.6189), (~5.8889), (4.1625)), (* H5'' *)
1451 ( (5.6255), (~5.9175), (3.5998)), (* C4' *)
1452 ( (5.8732), (~5.1228), (4.3034)), (* H4' *)
1453 ( (6.7337), (~6.8605), (3.5222)), (* O4' *)
1454 ( (7.5932), (~6.4923), (2.4548)), (* C1' *)
1455 ( (8.5661), (~6.2983), (2.9064)), (* H1' *)
1456 ( (7.0527), (~5.2012), (1.8322)), (* C2' *)
1457 ( (7.1627), (~5.2525), (0.7490)), (* H2'' *)
1458 ( (7.6666), (~4.1249), (2.4880)), (* O2' *)
1459 ( (8.5944), (~4.2543), (2.6981)), (* H2' *)
1460 ( (5.5661), (~5.3029), (2.2009)), (* C3' *)
1461 ( (5.0841), (~6.0018), (1.5172)), (* H3' *)
1462 ( (4.9062), (~4.0452), (2.2042)), (* O3' *)
1463 ( (7.6298), (~7.6136), (1.4752)), (* N1 *)
1464 ( (8.6945), (~8.7046), (~0.2857)), (* N3 *)
1465 ( (8.6943), (~7.6514), (0.6066)), (* C2 *)
1466 ( (7.7426), (~9.6987), (~0.3801)), (* C4 *)
1467 ( (6.6642), (~9.5742), (0.5722)), (* C5 *)
1468 ( (6.6391), (~8.5592), (1.4526)), (* C6 *)
1469 (C (
1470 ( (7.9033), (~10.6371), (~1.3010)), (* N4 *)
1471 ( (9.5840), (~6.8186), (0.6136)), (* O2 *)
1472 ( (7.2009), (~11.3604), (~1.3619)), (* H41 *)
1473 ( (8.7058), (~10.6168), (~1.9140)), (* H42 *)
1474 ( (5.8585), (~10.3083), (0.5822)), (* H5 *)
1475 ( (5.8197), (~8.4773), (2.1667))) (* H6 *)
1476 )
1477 )
1478
1479val rC03
1480 = (
1481 ( (~0.4993), (0.0476), (0.8651), (* dgf-base-tfo *)
1482 (0.8078), (~0.3353), (0.4847),
1483 (0.3132), (0.9409), (0.1290),
1484 (6.2989), (~5.2303), (~3.8577)),
1485 ( (~0.8313), (~0.4738), (~0.2906), (* P-O3'-275-tfo *)
1486 (0.0649), (0.4366), (~0.8973),
1487 (0.5521), (~0.7648), (~0.3322),
1488 (1.6833), (6.8060), (~7.0011)),
1489 ( (0.3445), (~0.7630), (0.5470), (* P-O3'-180-tfo *)
1490 (~0.4628), (~0.6450), (~0.6082),
1491 (0.8168), (~0.0436), (~0.5753),
1492 (~6.8179), (~3.9778), (~5.9887)),
1493 ( (0.5855), (0.7931), (~0.1682), (* P-O3'-60-tfo *)
1494 (0.8103), (~0.5790), (0.0906),
1495 (~0.0255), (~0.1894), (~0.9816),
1496 (6.1203), (~7.1051), (3.1984)),
1497 ( (2.6760), (~8.4960), (3.2880)), (* P *)
1498 ( (1.4950), (~7.6230), (3.4770)), (* O1P *)
1499 ( (2.9490), (~9.4640), (4.3740)), (* O2P *)
1500 ( (3.9730), (~7.5950), (3.0340)), (* O5' *)
1501 ( (3.9938), (~6.7042), (1.9023)), (* C5' *)
1502 ( (3.2332), (~5.9343), (2.0319)), (* H5' *)
1503 ( (3.9666), (~7.2863), (0.9812)), (* H5'' *)
1504 ( (5.3098), (~5.9546), (1.8564)), (* C4' *)
1505 ( (5.3863), (~5.3702), (0.9395)), (* H4' *)
1506 ( (5.3851), (~5.0642), (3.0076)), (* O4' *)
1507 ( (6.7315), (~4.9724), (3.4462)), (* C1' *)
1508 ( (7.0033), (~3.9202), (3.3619)), (* H1' *)
1509 ( (7.5997), (~5.8018), (2.4948)), (* C2' *)
1510 ( (8.3627), (~6.3254), (3.0707)), (* H2'' *)
1511 ( (8.0410), (~4.9501), (1.4724)), (* O2' *)
1512 ( (8.2781), (~4.0644), (1.7570)), (* H2' *)
1513 ( (6.5701), (~6.8129), (1.9714)), (* C3' *)
1514 ( (6.4186), (~7.5809), (2.7299)), (* H3' *)
1515 ( (6.9357), (~7.3841), (0.7235)), (* O3' *)
1516 ( (6.8024), (~5.4718), (4.8475)), (* N1 *)
1517 ( (7.9218), (~5.5700), (6.8877)), (* N3 *)
1518 ( (7.8908), (~5.0886), (5.5944)), (* C2 *)
1519 ( (6.9789), (~6.3827), (7.4823)), (* C4 *)
1520 ( (5.8742), (~6.7319), (6.6202)), (* C5 *)
1521 ( (5.8182), (~6.2769), (5.3570)), (* C6 *)
1522 (C (
1523 ( (7.1702), (~6.7511), (8.7402)), (* N4 *)
1524 ( (8.7747), (~4.3728), (5.1568)), (* O2 *)
1525 ( (6.4741), (~7.3461), (9.1662)), (* H41 *)
1526 ( (7.9889), (~6.4396), (9.2429)), (* H42 *)
1527 ( (5.0736), (~7.3713), (6.9922)), (* H5 *)
1528 ( (4.9784), (~6.5473), (4.7170))) (* H6 *)
1529 )
1530 )
1531
1532val rC04
1533 = (
1534 ( (~0.5669), (~0.8012), (0.1918), (* dgf-base-tfo *)
1535 (~0.8129), (0.5817), (0.0273),
1536 (~0.1334), (~0.1404), (~0.9811),
1537 (~0.3279), (8.3874), (0.3355)),
1538 ( (~0.8313), (~0.4738), (~0.2906), (* P-O3'-275-tfo *)
1539 (0.0649), (0.4366), (~0.8973),
1540 (0.5521), (~0.7648), (~0.3322),
1541 (1.6833), (6.8060), (~7.0011)),
1542 ( (0.3445), (~0.7630), (0.5470), (* P-O3'-180-tfo *)
1543 (~0.4628), (~0.6450), (~0.6082),
1544 (0.8168), (~0.0436), (~0.5753),
1545 (~6.8179), (~3.9778), (~5.9887)),
1546 ( (0.5855), (0.7931), (~0.1682), (* P-O3'-60-tfo *)
1547 (0.8103), (~0.5790), (0.0906),
1548 (~0.0255), (~0.1894), (~0.9816),
1549 (6.1203), (~7.1051), (3.1984)),
1550 ( (2.6760), (~8.4960), (3.2880)), (* P *)
1551 ( (1.4950), (~7.6230), (3.4770)), (* O1P *)
1552 ( (2.9490), (~9.4640), (4.3740)), (* O2P *)
1553 ( (3.9730), (~7.5950), (3.0340)), (* O5' *)
1554 ( (5.2416), (~8.2422), (2.8181)), (* C5' *)
1555 ( (5.2050), (~8.8128), (1.8901)), (* H5' *)
1556 ( (5.5368), (~8.7738), (3.7227)), (* H5'' *)
1557 ( (6.3232), (~7.2037), (2.6002)), (* C4' *)
1558 ( (7.3048), (~7.6757), (2.5577)), (* H4' *)
1559 ( (6.0635), (~6.5092), (1.3456)), (* O4' *)
1560 ( (6.4697), (~5.1547), (1.4629)), (* C1' *)
1561 ( (7.2354), (~5.0043), (0.7018)), (* H1' *)
1562 ( (7.0856), (~4.9610), (2.8521)), (* C2' *)
1563 ( (6.7777), (~3.9935), (3.2487)), (* H2'' *)
1564 ( (8.4627), (~5.1992), (2.7423)), (* O2' *)
1565 ( (8.8693), (~4.8638), (1.9399)), (* H2' *)
1566 ( (6.3877), (~6.0809), (3.6362)), (* C3' *)
1567 ( (5.3770), (~5.7562), (3.8834)), (* H3' *)
1568 ( (7.1024), (~6.4754), (4.7985)), (* O3' *)
1569 ( (5.2764), (~4.2883), (1.2538)), (* N1 *)
1570 ( (3.8961), (~3.0896), (~0.1893)), (* N3 *)
1571 ( (5.0095), (~3.8907), (~0.0346)), (* C2 *)
1572 ( (3.0480), (~2.6632), (0.8116)), (* C4 *)
1573 ( (3.4093), (~3.1310), (2.1292)), (* C5 *)
1574 ( (4.4878), (~3.9124), (2.3088)), (* C6 *)
1575 (C (
1576 ( (2.0216), (~1.8941), (0.4804)), (* N4 *)
1577 ( (5.7005), (~4.2164), (~0.9842)), (* O2 *)
1578 ( (1.4067), (~1.5873), (1.2205)), (* H41 *)
1579 ( (1.8721), (~1.6319), (~0.4835)), (* H42 *)
1580 ( (2.8048), (~2.8507), (2.9918)), (* H5 *)
1581 ( (4.7491), (~4.2593), (3.3085))) (* H6 *)
1582 )
1583 )
1584
1585val rC05
1586 = (
1587 ( (~0.6298), (0.0246), (0.7763), (* dgf-base-tfo *)
1588 (~0.5226), (~0.7529), (~0.4001),
1589 (0.5746), (~0.6577), (0.4870),
1590 (~0.0208), (~3.4598), (~9.6882)),
1591 ( (~0.8313), (~0.4738), (~0.2906), (* P-O3'-275-tfo *)
1592 (0.0649), (0.4366), (~0.8973),
1593 (0.5521), (~0.7648), (~0.3322),
1594 (1.6833), (6.8060), (~7.0011)),
1595 ( (0.3445), (~0.7630), (0.5470), (* P-O3'-180-tfo *)
1596 (~0.4628), (~0.6450), (~0.6082),
1597 (0.8168), (~0.0436), (~0.5753),
1598 (~6.8179), (~3.9778), (~5.9887)),
1599 ( (0.5855), (0.7931), (~0.1682), (* P-O3'-60-tfo *)
1600 (0.8103), (~0.5790), (0.0906),
1601 (~0.0255), (~0.1894), (~0.9816),
1602 (6.1203), (~7.1051), (3.1984)),
1603 ( (2.6760), (~8.4960), (3.2880)), (* P *)
1604 ( (1.4950), (~7.6230), (3.4770)), (* O1P *)
1605 ( (2.9490), (~9.4640), (4.3740)), (* O2P *)
1606 ( (3.9730), (~7.5950), (3.0340)), (* O5' *)
1607 ( (4.3825), (~6.6585), (4.0489)), (* C5' *)
1608 ( (4.6841), (~7.2019), (4.9443)), (* H5' *)
1609 ( (3.6189), (~5.8889), (4.1625)), (* H5'' *)
1610 ( (5.6255), (~5.9175), (3.5998)), (* C4' *)
1611 ( (5.8732), (~5.1228), (4.3034)), (* H4' *)
1612 ( (6.7337), (~6.8605), (3.5222)), (* O4' *)
1613 ( (7.5932), (~6.4923), (2.4548)), (* C1' *)
1614 ( (8.5661), (~6.2983), (2.9064)), (* H1' *)
1615 ( (7.0527), (~5.2012), (1.8322)), (* C2' *)
1616 ( (7.1627), (~5.2525), (0.7490)), (* H2'' *)
1617 ( (7.6666), (~4.1249), (2.4880)), (* O2' *)
1618 ( (8.5944), (~4.2543), (2.6981)), (* H2' *)
1619 ( (5.5661), (~5.3029), (2.2009)), (* C3' *)
1620 ( (5.0841), (~6.0018), (1.5172)), (* H3' *)
1621 ( (4.9062), (~4.0452), (2.2042)), (* O3' *)
1622 ( (7.6298), (~7.6136), (1.4752)), (* N1 *)
1623 ( (8.5977), (~9.5977), (0.7329)), (* N3 *)
1624 ( (8.5951), (~8.5745), (1.6594)), (* C2 *)
1625 ( (7.7372), (~9.7371), (~0.3364)), (* C4 *)
1626 ( (6.7596), (~8.6801), (~0.4476)), (* C5 *)
1627 ( (6.7338), (~7.6721), (0.4408)), (* C6 *)
1628 (C (
1629 ( (7.8849), (~10.7881), (~1.1289)), (* N4 *)
1630 ( (9.3993), (~8.5377), (2.5743)), (* O2 *)
1631 ( (7.2499), (~10.8809), (~1.9088)), (* H41 *)
1632 ( (8.6122), (~11.4649), (~0.9468)), (* H42 *)
1633 ( (6.0317), (~8.6941), (~1.2588)), (* H5 *)
1634 ( (5.9901), (~6.8809), (0.3459))) (* H6 *)
1635 )
1636 )
1637
1638val rC06
1639 = (
1640 ( (~0.9837), (0.0476), (~0.1733), (* dgf-base-tfo *)
1641 (~0.1792), (~0.3353), (0.9249),
1642 (~0.0141), (0.9409), (0.3384),
1643 (5.7793), (~5.2303), (4.5997)),
1644 ( (~0.8313), (~0.4738), (~0.2906), (* P-O3'-275-tfo *)
1645 (0.0649), (0.4366), (~0.8973),
1646 (0.5521), (~0.7648), (~0.3322),
1647 (1.6833), (6.8060), (~7.0011)),
1648 ( (0.3445), (~0.7630), (0.5470), (* P-O3'-180-tfo *)
1649 (~0.4628), (~0.6450), (~0.6082),
1650 (0.8168), (~0.0436), (~0.5753),
1651 (~6.8179), (~3.9778), (~5.9887)),
1652 ( (0.5855), (0.7931), (~0.1682), (* P-O3'-60-tfo *)
1653 (0.8103), (~0.5790), (0.0906),
1654 (~0.0255), (~0.1894), (~0.9816),
1655 (6.1203), (~7.1051), (3.1984)),
1656 ( (2.6760), (~8.4960), (3.2880)), (* P *)
1657 ( (1.4950), (~7.6230), (3.4770)), (* O1P *)
1658 ( (2.9490), (~9.4640), (4.3740)), (* O2P *)
1659 ( (3.9730), (~7.5950), (3.0340)), (* O5' *)
1660 ( (3.9938), (~6.7042), (1.9023)), (* C5' *)
1661 ( (3.2332), (~5.9343), (2.0319)), (* H5' *)
1662 ( (3.9666), (~7.2863), (0.9812)), (* H5'' *)
1663 ( (5.3098), (~5.9546), (1.8564)), (* C4' *)
1664 ( (5.3863), (~5.3702), (0.9395)), (* H4' *)
1665 ( (5.3851), (~5.0642), (3.0076)), (* O4' *)
1666 ( (6.7315), (~4.9724), (3.4462)), (* C1' *)
1667 ( (7.0033), (~3.9202), (3.3619)), (* H1' *)
1668 ( (7.5997), (~5.8018), (2.4948)), (* C2' *)
1669 ( (8.3627), (~6.3254), (3.0707)), (* H2'' *)
1670 ( (8.0410), (~4.9501), (1.4724)), (* O2' *)
1671 ( (8.2781), (~4.0644), (1.7570)), (* H2' *)
1672 ( (6.5701), (~6.8129), (1.9714)), (* C3' *)
1673 ( (6.4186), (~7.5809), (2.7299)), (* H3' *)
1674 ( (6.9357), (~7.3841), (0.7235)), (* O3' *)
1675 ( (6.8024), (~5.4718), (4.8475)), (* N1 *)
1676 ( (6.6920), (~5.0495), (7.1354)), (* N3 *)
1677 ( (6.6201), (~4.5500), (5.8506)), (* C2 *)
1678 ( (6.9254), (~6.3614), (7.4926)), (* C4 *)
1679 ( (7.1046), (~7.2543), (6.3718)), (* C5 *)
1680 ( (7.0391), (~6.7951), (5.1106)), (* C6 *)
1681 (C (
1682 ( (6.9614), (~6.6648), (8.7815)), (* N4 *)
1683 ( (6.4083), (~3.3696), (5.6340)), (* O2 *)
1684 ( (7.1329), (~7.6280), (9.0324)), (* H41 *)
1685 ( (6.8204), (~5.9469), (9.4777)), (* H42 *)
1686 ( (7.2954), (~8.3135), (6.5440)), (* H5 *)
1687 ( (7.1753), (~7.4798), (4.2735))) (* H6 *)
1688 )
1689 )
1690
1691val rC07
1692 = (
1693 ( (0.0033), (0.2720), (~0.9623), (* dgf-base-tfo *)
1694 (0.3013), (~0.9179), (~0.2584),
1695 (~0.9535), (~0.2891), (~0.0850),
1696 (43.0403), (13.7233), (34.5710)),
1697 ( (0.9187), (0.2887), (0.2694), (* P-O3'-275-tfo *)
1698 (0.0302), (~0.7316), (0.6811),
1699 (0.3938), (~0.6176), (~0.6808),
1700 (~48.4330), (26.3254), (13.6383)),
1701 ( (~0.1504), (0.7744), (~0.6145), (* P-O3'-180-tfo *)
1702 (0.7581), (0.4893), (0.4311),
1703 (0.6345), (~0.4010), (~0.6607),
1704 (~31.9784), (~13.4285), (44.9650)),
1705 ( (~0.6236), (~0.7810), (~0.0337), (* P-O3'-60-tfo *)
1706 (~0.6890), (0.5694), (~0.4484),
1707 (0.3694), (~0.2564), (~0.8932),
1708 (12.1105), (30.8774), (46.0946)),
1709 ( (33.3400), (11.0980), (46.1750)), (* P *)
1710 ( (34.5130), (10.2320), (46.4660)), (* O1P *)
1711 ( (33.4130), (12.3960), (46.9340)), (* O2P *)
1712 ( (31.9810), (10.3390), (46.4820)), (* O5' *)
1713 ( (30.8152), (11.1619), (46.2003)), (* C5' *)
1714 ( (30.4519), (10.9454), (45.1957)), (* H5' *)
1715 ( (31.0379), (12.2016), (46.4400)), (* H5'' *)
1716 ( (29.7081), (10.7448), (47.1428)), (* C4' *)
1717 ( (28.8710), (11.4416), (47.0982)), (* H4' *)
1718 ( (29.2550), (9.4394), (46.8162)), (* O4' *)
1719 ( (29.3907), (8.5625), (47.9460)), (* C1' *)
1720 ( (28.4416), (8.5669), (48.4819)), (* H1' *)
1721 ( (30.4468), (9.2031), (48.7952)), (* C2' *)
1722 ( (31.4222), (8.9651), (48.3709)), (* H2'' *)
1723 ( (30.3701), (8.9157), (50.1624)), (* O2' *)
1724 ( (30.0652), (8.0304), (50.3740)), (* H2' *)
1725 ( (30.1622), (10.6879), (48.6120)), (* C3' *)
1726 ( (31.0952), (11.2399), (48.7254)), (* H3' *)
1727 ( (29.1076), (11.1535), (49.4702)), (* O3' *)
1728 ( (29.7883), (7.2209), (47.5235)), (* N1 *)
1729 ( (29.1825), (5.0438), (46.8275)), (* N3 *)
1730 ( (28.8008), (6.2912), (47.2263)), (* C2 *)
1731 ( (30.4888), (4.6890), (46.7186)), (* C4 *)
1732 ( (31.5034), (5.6405), (47.0249)), (* C5 *)
1733 ( (31.1091), (6.8691), (47.4156)), (* C6 *)
1734 (C (
1735 ( (30.8109), (3.4584), (46.3336)), (* N4 *)
1736 ( (27.6171), (6.5989), (47.3189)), (* O2 *)
1737 ( (31.7923), (3.2301), (46.2638)), (* H41 *)
1738 ( (30.0880), (2.7857), (46.1215)), (* H42 *)
1739 ( (32.5542), (5.3634), (46.9395)), (* H5 *)
1740 ( (31.8523), (7.6279), (47.6603))) (* H6 *)
1741 )
1742 )
1743
1744val rC08
1745 = (
1746 ( (0.0797), (~0.6026), (~0.7941), (* dgf-base-tfo *)
1747 (0.7939), (0.5201), (~0.3150),
1748 (0.6028), (~0.6054), (0.5198),
1749 (~36.8341), (41.5293), (1.6628)),
1750 ( (0.9187), (0.2887), (0.2694), (* P-O3'-275-tfo *)
1751 (0.0302), (~0.7316), (0.6811),
1752 (0.3938), (~0.6176), (~0.6808),
1753 (~48.4330), (26.3254), (13.6383)),
1754 ( (~0.1504), (0.7744), (~0.6145), (* P-O3'-180-tfo *)
1755 (0.7581), (0.4893), (0.4311),
1756 (0.6345), (~0.4010), (~0.6607),
1757 (~31.9784), (~13.4285), (44.9650)),
1758 ( (~0.6236), (~0.7810), (~0.0337), (* P-O3'-60-tfo *)
1759 (~0.6890), (0.5694), (~0.4484),
1760 (0.3694), (~0.2564), (~0.8932),
1761 (12.1105), (30.8774), (46.0946)),
1762 ( (33.3400), (11.0980), (46.1750)), (* P *)
1763 ( (34.5130), (10.2320), (46.4660)), (* O1P *)
1764 ( (33.4130), (12.3960), (46.9340)), (* O2P *)
1765 ( (31.9810), (10.3390), (46.4820)), (* O5' *)
1766 ( (31.8779), (9.9369), (47.8760)), (* C5' *)
1767 ( (31.3239), (10.6931), (48.4322)), (* H5' *)
1768 ( (32.8647), (9.6624), (48.2489)), (* H5'' *)
1769 ( (31.0429), (8.6773), (47.9401)), (* C4' *)
1770 ( (31.0779), (8.2331), (48.9349)), (* H4' *)
1771 ( (29.6956), (8.9669), (47.5983)), (* O4' *)
1772 ( (29.2784), (8.1700), (46.4782)), (* C1' *)
1773 ( (28.8006), (7.2731), (46.8722)), (* H1' *)
1774 ( (30.5544), (7.7940), (45.7875)), (* C2' *)
1775 ( (30.8837), (8.6410), (45.1856)), (* H2'' *)
1776 ( (30.5100), (6.6007), (45.0582)), (* O2' *)
1777 ( (29.6694), (6.4168), (44.6326)), (* H2' *)
1778 ( (31.5146), (7.5954), (46.9527)), (* C3' *)
1779 ( (32.5255), (7.8261), (46.6166)), (* H3' *)
1780 ( (31.3876), (6.2951), (47.5516)), (* O3' *)
1781 ( (28.3976), (8.9302), (45.5933)), (* N1 *)
1782 ( (26.2155), (9.6135), (44.9910)), (* N3 *)
1783 ( (27.0281), (8.8961), (45.8192)), (* C2 *)
1784 ( (26.7044), (10.3489), (43.9595)), (* C4 *)
1785 ( (28.1088), (10.3837), (43.7247)), (* C5 *)
1786 ( (28.8978), (9.6708), (44.5535)), (* C6 *)
1787 (C (
1788 ( (25.8715), (11.0249), (43.1749)), (* N4 *)
1789 ( (26.5733), (8.2371), (46.7484)), (* O2 *)
1790 ( (26.2707), (11.5609), (42.4177)), (* H41 *)
1791 ( (24.8760), (10.9939), (43.3427)), (* H42 *)
1792 ( (28.5089), (10.9722), (42.8990)), (* H5 *)
1793 ( (29.9782), (9.6687), (44.4097))) (* H6 *)
1794 )
1795 )
1796
1797val rC09
1798 = (
1799 ( (0.8727), (0.4760), (~0.1091), (* dgf-base-tfo *)
1800 (~0.4188), (0.6148), (~0.6682),
1801 (~0.2510), (0.6289), (0.7359),
1802 (~8.1687), (~52.0761), (~25.0726)),
1803 ( (0.9187), (0.2887), (0.2694), (* P-O3'-275-tfo *)
1804 (0.0302), (~0.7316), (0.6811),
1805 (0.3938), (~0.6176), (~0.6808),
1806 (~48.4330), (26.3254), (13.6383)),
1807 ( (~0.1504), (0.7744), (~0.6145), (* P-O3'-180-tfo *)
1808 (0.7581), (0.4893), (0.4311),
1809 (0.6345), (~0.4010), (~0.6607),
1810 (~31.9784), (~13.4285), (44.9650)),
1811 ( (~0.6236), (~0.7810), (~0.0337), (* P-O3'-60-tfo *)
1812 (~0.6890), (0.5694), (~0.4484),
1813 (0.3694), (~0.2564), (~0.8932),
1814 (12.1105), (30.8774), (46.0946)),
1815 ( (33.3400), (11.0980), (46.1750)), (* P *)
1816 ( (34.5130), (10.2320), (46.4660)), (* O1P *)
1817 ( (33.4130), (12.3960), (46.9340)), (* O2P *)
1818 ( (31.9810), (10.3390), (46.4820)), (* O5' *)
1819 ( (30.8152), (11.1619), (46.2003)), (* C5' *)
1820 ( (30.4519), (10.9454), (45.1957)), (* H5' *)
1821 ( (31.0379), (12.2016), (46.4400)), (* H5'' *)
1822 ( (29.7081), (10.7448), (47.1428)), (* C4' *)
1823 ( (29.4506), (9.6945), (47.0059)), (* H4' *)
1824 ( (30.1045), (10.9634), (48.4885)), (* O4' *)
1825 ( (29.1794), (11.8418), (49.1490)), (* C1' *)
1826 ( (28.4388), (11.2210), (49.6533)), (* H1' *)
1827 ( (28.5211), (12.6008), (48.0367)), (* C2' *)
1828 ( (29.1947), (13.3949), (47.7147)), (* H2'' *)
1829 ( (27.2316), (13.0683), (48.3134)), (* O2' *)
1830 ( (27.0851), (13.3391), (49.2227)), (* H2' *)
1831 ( (28.4131), (11.5507), (46.9391)), (* C3' *)
1832 ( (28.4451), (12.0512), (45.9713)), (* H3' *)
1833 ( (27.2707), (10.6955), (47.1097)), (* O3' *)
1834 ( (29.8751), (12.7405), (50.0682)), (* N1 *)
1835 ( (30.7172), (13.1841), (52.2328)), (* N3 *)
1836 ( (30.0617), (12.3404), (51.3847)), (* C2 *)
1837 ( (31.1834), (14.3941), (51.8297)), (* C4 *)
1838 ( (30.9913), (14.8074), (50.4803)), (* C5 *)
1839 ( (30.3434), (13.9610), (49.6548)), (* C6 *)
1840 (C (
1841 ( (31.8090), (15.1847), (52.6957)), (* N4 *)
1842 ( (29.6470), (11.2494), (51.7616)), (* O2 *)
1843 ( (32.1422), (16.0774), (52.3606)), (* H41 *)
1844 ( (31.9392), (14.8893), (53.6527)), (* H42 *)
1845 ( (31.3632), (15.7771), (50.1491)), (* H5 *)
1846 ( (30.1742), (14.2374), (48.6141))) (* H6 *)
1847 )
1848 )
1849
1850val rC10
1851 = (
1852 ( (0.1549), (0.8710), (~0.4663), (* dgf-base-tfo *)
1853 (0.6768), (~0.4374), (~0.5921),
1854 (~0.7197), (~0.2239), (~0.6572),
1855 (25.2447), (~14.1920), (50.3201)),
1856 ( (0.9187), (0.2887), (0.2694), (* P-O3'-275-tfo *)
1857 (0.0302), (~0.7316), (0.6811),
1858 (0.3938), (~0.6176), (~0.6808),
1859 (~48.4330), (26.3254), (13.6383)),
1860 ( (~0.1504), (0.7744), (~0.6145), (* P-O3'-180-tfo *)
1861 (0.7581), (0.4893), (0.4311),
1862 (0.6345), (~0.4010), (~0.6607),
1863 (~31.9784), (~13.4285), (44.9650)),
1864 ( (~0.6236), (~0.7810), (~0.0337), (* P-O3'-60-tfo *)
1865 (~0.6890), (0.5694), (~0.4484),
1866 (0.3694), (~0.2564), (~0.8932),
1867 (12.1105), (30.8774), (46.0946)),
1868 ( (33.3400), (11.0980), (46.1750)), (* P *)
1869 ( (34.5130), (10.2320), (46.4660)), (* O1P *)
1870 ( (33.4130), (12.3960), (46.9340)), (* O2P *)
1871 ( (31.9810), (10.3390), (46.4820)), (* O5' *)
1872 ( (31.8779), (9.9369), (47.8760)), (* C5' *)
1873 ( (31.3239), (10.6931), (48.4322)), (* H5' *)
1874 ( (32.8647), (9.6624), (48.2489)), (* H5'' *)
1875 ( (31.0429), (8.6773), (47.9401)), (* C4' *)
1876 ( (30.0440), (8.8473), (47.5383)), (* H4' *)
1877 ( (31.6749), (7.6351), (47.2119)), (* O4' *)
1878 ( (31.9159), (6.5022), (48.0616)), (* C1' *)
1879 ( (31.0691), (5.8243), (47.9544)), (* H1' *)
1880 ( (31.9300), (7.0685), (49.4493)), (* C2' *)
1881 ( (32.9024), (7.5288), (49.6245)), (* H2'' *)
1882 ( (31.5672), (6.1750), (50.4632)), (* O2' *)
1883 ( (31.8416), (5.2663), (50.3200)), (* H2' *)
1884 ( (30.8618), (8.1514), (49.3749)), (* C3' *)
1885 ( (31.1122), (8.9396), (50.0850)), (* H3' *)
1886 ( (29.5351), (7.6245), (49.5409)), (* O3' *)
1887 ( (33.1890), (5.8629), (47.7343)), (* N1 *)
1888 ( (34.4004), (4.2636), (46.4828)), (* N3 *)
1889 ( (33.2062), (4.8497), (46.7851)), (* C2 *)
1890 ( (35.5600), (4.6374), (47.0822)), (* C4 *)
1891 ( (35.5444), (5.6751), (48.0577)), (* C5 *)
1892 ( (34.3565), (6.2450), (48.3432)), (* C6 *)
1893 (C (
1894 ( (36.6977), (4.0305), (46.7598)), (* N4 *)
1895 ( (32.1661), (4.5034), (46.2348)), (* O2 *)
1896 ( (37.5405), (4.3347), (47.2259)), (* H41 *)
1897 ( (36.7033), (3.2923), (46.0706)), (* H42 *)
1898 ( (36.4713), (5.9811), (48.5428)), (* H5 *)
1899 ( (34.2986), (7.0426), (49.0839))) (* H6 *)
1900 )
1901 )
1902
1903val rCs = [rC01,rC02,rC03,rC04,rC05,rC06,rC07,rC08,rC09,rC10]
1904
1905val rG
1906 = (
1907 ( (~0.0018), (~0.8207), (0.5714), (* dgf-base-tfo *)
1908 (0.2679), (~0.5509), (~0.7904),
1909 (0.9634), (0.1517), (0.2209),
1910 (0.0073), (8.4030), (0.6232)),
1911 ( (~0.8143), (~0.5091), (~0.2788), (* P-O3'-275-tfo *)
1912 (~0.0433), (~0.4257), (0.9038),
1913 (~0.5788), (0.7480), (0.3246),
1914 (1.5227), (6.9114), (~7.0765)),
1915 ( (0.3822), (~0.7477), (0.5430), (* P-O3'-180-tfo *)
1916 (0.4552), (0.6637), (0.5935),
1917 (~0.8042), (0.0203), (0.5941),
1918 (~6.9472), (~4.1186), (~5.9108)),
1919 ( (0.5640), (0.8007), (~0.2022), (* P-O3'-60-tfo *)
1920 (~0.8247), (0.5587), (~0.0878),
1921 (0.0426), (0.2162), (0.9754),
1922 (6.2694), (~7.0540), (3.3316)),
1923 ( (2.8930), (8.5380), (~3.3280)), (* P *)
1924 ( (1.6980), (7.6960), (~3.5570)), (* O1P *)
1925 ( (3.2260), (9.5010), (~4.4020)), (* O2P *)
1926 ( (4.1590), (7.6040), (~3.0340)), (* O5' *)
1927 ( (5.4550), (8.2120), (~2.8810)), (* C5' *)
1928 ( (5.4546), (8.8508), (~1.9978)), (* H5' *)
1929 ( (5.7588), (8.6625), (~3.8259)), (* H5'' *)
1930 ( (6.4970), (7.1480), (~2.5980)), (* C4' *)
1931 ( (7.4896), (7.5919), (~2.5214)), (* H4' *)
1932 ( (6.1630), (6.4860), (~1.3440)), (* O4' *)
1933 ( (6.5400), (5.1200), (~1.4190)), (* C1' *)
1934 ( (7.2763), (4.9681), (~0.6297)), (* H1' *)
1935 ( (7.1940), (4.8830), (~2.7770)), (* C2' *)
1936 ( (6.8667), (3.9183), (~3.1647)), (* H2'' *)
1937 ( (8.5860), (5.0910), (~2.6140)), (* O2' *)
1938 ( (8.9510), (4.7626), (~1.7890)), (* H2' *)
1939 ( (6.5720), (6.0040), (~3.6090)), (* C3' *)
1940 ( (5.5636), (5.7066), (~3.8966)), (* H3' *)
1941 ( (7.3801), (6.3562), (~4.7350)), (* O3' *)
1942 ( (4.7150), (0.4910), (~0.1360)), (* N1 *)
1943 ( (6.3490), (2.1730), (~0.6020)), (* N3 *)
1944 ( (5.9530), (0.9650), (~0.2670)), (* C2 *)
1945 ( (5.2900), (2.9790), (~0.8260)), (* C4 *)
1946 ( (3.9720), (2.6390), (~0.7330)), (* C5 *)
1947 ( (3.6770), (1.3160), (~0.3660)), (* C6 *)
1948 (G (
1949 ( (6.8426), (0.0056), (~0.0019)), (* N2 *)
1950 ( (3.1660), (3.7290), (~1.0360)), (* N7 *)
1951 ( (5.3170), (4.2990), (~1.1930)), (* N9 *)
1952 ( (4.0100), (4.6780), (~1.2990)), (* C8 *)
1953 ( (2.4280), (0.8450), (~0.2360)), (* O6 *)
1954 ( (4.6151), (~0.4677), (0.1305)), (* H1 *)
1955 ( (6.6463), (~0.9463), (0.2729)), (* H21 *)
1956 ( (7.8170), (0.2642), (~0.0640)), (* H22 *)
1957 ( (3.4421), (5.5744), (~1.5482))) (* H8 *)
1958 )
1959 )
1960
1961val rG01
1962 = (
1963 ( (~0.0043), (~0.8175), (0.5759), (* dgf-base-tfo *)
1964 (0.2617), (~0.5567), (~0.7884),
1965 (0.9651), (0.1473), (0.2164),
1966 (0.0359), (8.3929), (0.5532)),
1967 ( (~0.8143), (~0.5091), (~0.2788), (* P-O3'-275-tfo *)
1968 (~0.0433), (~0.4257), (0.9038),
1969 (~0.5788), (0.7480), (0.3246),
1970 (1.5227), (6.9114), (~7.0765)),
1971 ( (0.3822), (~0.7477), (0.5430), (* P-O3'-180-tfo *)
1972 (0.4552), (0.6637), (0.5935),
1973 (~0.8042), (0.0203), (0.5941),
1974 (~6.9472), (~4.1186), (~5.9108)),
1975 ( (0.5640), (0.8007), (~0.2022), (* P-O3'-60-tfo *)
1976 (~0.8247), (0.5587), (~0.0878),
1977 (0.0426), (0.2162), (0.9754),
1978 (6.2694), (~7.0540), (3.3316)),
1979 ( (2.8930), (8.5380), (~3.3280)), (* P *)
1980 ( (1.6980), (7.6960), (~3.5570)), (* O1P *)
1981 ( (3.2260), (9.5010), (~4.4020)), (* O2P *)
1982 ( (4.1590), (7.6040), (~3.0340)), (* O5' *)
1983 ( (5.4352), (8.2183), (~2.7757)), (* C5' *)
1984 ( (5.3830), (8.7883), (~1.8481)), (* H5' *)
1985 ( (5.7729), (8.7436), (~3.6691)), (* H5'' *)
1986 ( (6.4830), (7.1518), (~2.5252)), (* C4' *)
1987 ( (7.4749), (7.5972), (~2.4482)), (* H4' *)
1988 ( (6.1626), (6.4620), (~1.2827)), (* O4' *)
1989 ( (6.5431), (5.0992), (~1.3905)), (* C1' *)
1990 ( (7.2871), (4.9328), (~0.6114)), (* H1' *)
1991 ( (7.1852), (4.8935), (~2.7592)), (* C2' *)
1992 ( (6.8573), (3.9363), (~3.1645)), (* H2'' *)
1993 ( (8.5780), (5.1025), (~2.6046)), (* O2' *)
1994 ( (8.9516), (4.7577), (~1.7902)), (* H2' *)
1995 ( (6.5522), (6.0300), (~3.5612)), (* C3' *)
1996 ( (5.5420), (5.7356), (~3.8459)), (* H3' *)
1997 ( (7.3487), (6.4089), (~4.6867)), (* O3' *)
1998 ( (4.7442), (0.4514), (~0.1390)), (* N1 *)
1999 ( (6.3687), (2.1459), (~0.5926)), (* N3 *)
2000 ( (5.9795), (0.9335), (~0.2657)), (* C2 *)
2001 ( (5.3052), (2.9471), (~0.8125)), (* C4 *)
2002 ( (3.9891), (2.5987), (~0.7230)), (* C5 *)
2003 ( (3.7016), (1.2717), (~0.3647)), (* C6 *)
2004 (G (
2005 ( (6.8745), (~0.0224), (~0.0058)), (* N2 *)
2006 ( (3.1770), (3.6859), (~1.0198)), (* N7 *)
2007 ( (5.3247), (4.2695), (~1.1710)), (* N9 *)
2008 ( (4.0156), (4.6415), (~1.2759)), (* C8 *)
2009 ( (2.4553), (0.7925), (~0.2390)), (* O6 *)
2010 ( (4.6497), (~0.5095), (0.1212)), (* H1 *)
2011 ( (6.6836), (~0.9771), (0.2627)), (* H21 *)
2012 ( (7.8474), (0.2424), (~0.0653)), (* H22 *)
2013 ( (3.4426), (5.5361), (~1.5199))) (* H8 *)
2014 )
2015 )
2016
2017val rG02
2018 = (
2019 ( (0.5566), (0.0449), (0.8296), (* dgf-base-tfo *)
2020 (0.5125), (0.7673), (~0.3854),
2021 (~0.6538), (0.6397), (0.4041),
2022 (~9.1161), (~3.7679), (~2.9968)),
2023 ( (~0.8143), (~0.5091), (~0.2788), (* P-O3'-275-tfo *)
2024 (~0.0433), (~0.4257), (0.9038),
2025 (~0.5788), (0.7480), (0.3246),
2026 (1.5227), (6.9114), (~7.0765)),
2027 ( (0.3822), (~0.7477), (0.5430), (* P-O3'-180-tfo *)
2028 (0.4552), (0.6637), (0.5935),
2029 (~0.8042), (0.0203), (0.5941),
2030 (~6.9472), (~4.1186), (~5.9108)),
2031 ( (0.5640), (0.8007), (~0.2022), (* P-O3'-60-tfo *)
2032 (~0.8247), (0.5587), (~0.0878),
2033 (0.0426), (0.2162), (0.9754),
2034 (6.2694), (~7.0540), (3.3316)),
2035 ( (2.8930), (8.5380), (~3.3280)), (* P *)
2036 ( (1.6980), (7.6960), (~3.5570)), (* O1P *)
2037 ( (3.2260), (9.5010), (~4.4020)), (* O2P *)
2038 ( (4.1590), (7.6040), (~3.0340)), (* O5' *)
2039 ( (4.5778), (6.6594), (~4.0364)), (* C5' *)
2040 ( (4.9220), (7.1963), (~4.9204)), (* H5' *)
2041 ( (3.7996), (5.9091), (~4.1764)), (* H5'' *)
2042 ( (5.7873), (5.8869), (~3.5482)), (* C4' *)
2043 ( (6.0405), (5.0875), (~4.2446)), (* H4' *)
2044 ( (6.9135), (6.8036), (~3.4310)), (* O4' *)
2045 ( (7.7293), (6.4084), (~2.3392)), (* C1' *)
2046 ( (8.7078), (6.1815), (~2.7624)), (* H1' *)
2047 ( (7.1305), (5.1418), (~1.7347)), (* C2' *)
2048 ( (7.2040), (5.1982), (~0.6486)), (* H2'' *)
2049 ( (7.7417), (4.0392), (~2.3813)), (* O2' *)
2050 ( (8.6785), (4.1443), (~2.5630)), (* H2' *)
2051 ( (5.6666), (5.2728), (~2.1536)), (* C3' *)
2052 ( (5.1747), (5.9805), (~1.4863)), (* H3' *)
2053 ( (4.9997), (4.0086), (~2.1973)), (* O3' *)
2054 ( (10.3245), (8.5459), (1.5467)), (* N1 *)
2055 ( (9.8051), (6.9432), (~0.1497)), (* N3 *)
2056 ( (10.5175), (7.4328), (0.8408)), (* C2 *)
2057 ( (8.7523), (7.7422), (~0.4228)), (* C4 *)
2058 ( (8.4257), (8.9060), (0.2099)), (* C5 *)
2059 ( (9.2665), (9.3242), (1.2540)), (* C6 *)
2060 (G (
2061 ( (11.6077), (6.7966), (1.2752)), (* N2 *)
2062 ( (7.2750), (9.4537), (~0.3428)), (* N7 *)
2063 ( (7.7962), (7.5519), (~1.3859)), (* N9 *)
2064 ( (6.9479), (8.6157), (~1.2771)), (* C8 *)
2065 ( (9.0664), (10.4462), (1.9610)), (* O6 *)
2066 ( (10.9838), (8.7524), (2.2697)), (* H1 *)
2067 ( (12.2274), (7.0896), (2.0170)), (* H21 *)
2068 ( (11.8502), (5.9398), (0.7984)), (* H22 *)
2069 ( (6.0430), (8.9853), (~1.7594))) (* H8 *)
2070 )
2071 )
2072
2073val rG03
2074 = (
2075 ( (~0.5021), (0.0731), (0.8617), (* dgf-base-tfo *)
2076 (~0.8112), (0.3054), (~0.4986),
2077 (~0.2996), (~0.9494), (~0.0940),
2078 (6.4273), (~5.1944), (~3.7807)),
2079 ( (~0.8143), (~0.5091), (~0.2788), (* P-O3'-275-tfo *)
2080 (~0.0433), (~0.4257), (0.9038),
2081 (~0.5788), (0.7480), (0.3246),
2082 (1.5227), (6.9114), (~7.0765)),
2083 ( (0.3822), (~0.7477), (0.5430), (* P-O3'-180-tfo *)
2084 (0.4552), (0.6637), (0.5935),
2085 (~0.8042), (0.0203), (0.5941),
2086 (~6.9472), (~4.1186), (~5.9108)),
2087 ( (0.5640), (0.8007), (~0.2022), (* P-O3'-60-tfo *)
2088 (~0.8247), (0.5587), (~0.0878),
2089 (0.0426), (0.2162), (0.9754),
2090 (6.2694), (~7.0540), (3.3316)),
2091 ( (2.8930), (8.5380), (~3.3280)), (* P *)
2092 ( (1.6980), (7.6960), (~3.5570)), (* O1P *)
2093 ( (3.2260), (9.5010), (~4.4020)), (* O2P *)
2094 ( (4.1590), (7.6040), (~3.0340)), (* O5' *)
2095 ( (4.1214), (6.7116), (~1.9049)), (* C5' *)
2096 ( (3.3465), (5.9610), (~2.0607)), (* H5' *)
2097 ( (4.0789), (7.2928), (~0.9837)), (* H5'' *)
2098 ( (5.4170), (5.9293), (~1.8186)), (* C4' *)
2099 ( (5.4506), (5.3400), (~0.9023)), (* H4' *)
2100 ( (5.5067), (5.0417), (~2.9703)), (* O4' *)
2101 ( (6.8650), (4.9152), (~3.3612)), (* C1' *)
2102 ( (7.1090), (3.8577), (~3.2603)), (* H1' *)
2103 ( (7.7152), (5.7282), (~2.3894)), (* C2' *)
2104 ( (8.5029), (6.2356), (~2.9463)), (* H2'' *)
2105 ( (8.1036), (4.8568), (~1.3419)), (* O2' *)
2106 ( (8.3270), (3.9651), (~1.6184)), (* H2' *)
2107 ( (6.7003), (6.7565), (~1.8911)), (* C3' *)
2108 ( (6.5898), (7.5329), (~2.6482)), (* H3' *)
2109 ( (7.0505), (7.2878), (~0.6105)), (* O3' *)
2110 ( (9.6740), (4.7656), (~7.6614)), (* N1 *)
2111 ( (9.0739), (4.3013), (~5.3941)), (* N3 *)
2112 ( (9.8416), (4.2192), (~6.4581)), (* C2 *)
2113 ( (7.9885), (5.0632), (~5.6446)), (* C4 *)
2114 ( (7.6822), (5.6856), (~6.8194)), (* C5 *)
2115 ( (8.5831), (5.5215), (~7.8840)), (* C6 *)
2116 (G (
2117 ( (10.9733), (3.5117), (~6.4286)), (* N2 *)
2118 ( (6.4857), (6.3816), (~6.7035)), (* N7 *)
2119 ( (6.9740), (5.3703), (~4.7760)), (* N9 *)
2120 ( (6.1133), (6.1613), (~5.4808)), (* C8 *)
2121 ( (8.4084), (6.0747), (~9.0933)), (* O6 *)
2122 ( (10.3759), (4.5855), (~8.3504)), (* H1 *)
2123 ( (11.6254), (3.3761), (~7.1879)), (* H21 *)
2124 ( (11.1917), (3.0460), (~5.5593)), (* H22 *)
2125 ( (5.1705), (6.6830), (~5.3167))) (* H8 *)
2126 )
2127 )
2128
2129val rG04
2130 = (
2131 ( (~0.5426), (~0.8175), (0.1929), (* dgf-base-tfo *)
2132 (0.8304), (~0.5567), (~0.0237),
2133 (0.1267), (0.1473), (0.9809),
2134 (~0.5075), (8.3929), (0.2229)),
2135 ( (~0.8143), (~0.5091), (~0.2788), (* P-O3'-275-tfo *)
2136 (~0.0433), (~0.4257), (0.9038),
2137 (~0.5788), (0.7480), (0.3246),
2138 (1.5227), (6.9114), (~7.0765)),
2139 ( (0.3822), (~0.7477), (0.5430), (* P-O3'-180-tfo *)
2140 (0.4552), (0.6637), (0.5935),
2141 (~0.8042), (0.0203), (0.5941),
2142 (~6.9472), (~4.1186), (~5.9108)),
2143 ( (0.5640), (0.8007), (~0.2022), (* P-O3'-60-tfo *)
2144 (~0.8247), (0.5587), (~0.0878),
2145 (0.0426), (0.2162), (0.9754),
2146 (6.2694), (~7.0540), (3.3316)),
2147 ( (2.8930), (8.5380), (~3.3280)), (* P *)
2148 ( (1.6980), (7.6960), (~3.5570)), (* O1P *)
2149 ( (3.2260), (9.5010), (~4.4020)), (* O2P *)
2150 ( (4.1590), (7.6040), (~3.0340)), (* O5' *)
2151 ( (5.4352), (8.2183), (~2.7757)), (* C5' *)
2152 ( (5.3830), (8.7883), (~1.8481)), (* H5' *)
2153 ( (5.7729), (8.7436), (~3.6691)), (* H5'' *)
2154 ( (6.4830), (7.1518), (~2.5252)), (* C4' *)
2155 ( (7.4749), (7.5972), (~2.4482)), (* H4' *)
2156 ( (6.1626), (6.4620), (~1.2827)), (* O4' *)
2157 ( (6.5431), (5.0992), (~1.3905)), (* C1' *)
2158 ( (7.2871), (4.9328), (~0.6114)), (* H1' *)
2159 ( (7.1852), (4.8935), (~2.7592)), (* C2' *)
2160 ( (6.8573), (3.9363), (~3.1645)), (* H2'' *)
2161 ( (8.5780), (5.1025), (~2.6046)), (* O2' *)
2162 ( (8.9516), (4.7577), (~1.7902)), (* H2' *)
2163 ( (6.5522), (6.0300), (~3.5612)), (* C3' *)
2164 ( (5.5420), (5.7356), (~3.8459)), (* H3' *)
2165 ( (7.3487), (6.4089), (~4.6867)), (* O3' *)
2166 ( (3.6343), (2.6680), (2.0783)), (* N1 *)
2167 ( (5.4505), (3.9805), (1.2446)), (* N3 *)
2168 ( (4.7540), (3.3816), (2.1851)), (* C2 *)
2169 ( (4.8805), (3.7951), (0.0354)), (* C4 *)
2170 ( (3.7416), (3.0925), (~0.2305)), (* C5 *)
2171 ( (3.0873), (2.4980), (0.8606)), (* C6 *)
2172 (G (
2173 ( (5.1433), (3.4373), (3.4609)), (* N2 *)
2174 ( (3.4605), (3.1184), (~1.5906)), (* N7 *)
2175 ( (5.3247), (4.2695), (~1.1710)), (* N9 *)
2176 ( (4.4244), (3.8244), (~2.0953)), (* C8 *)
2177 ( (1.9600), (1.7805), (0.7462)), (* O6 *)
2178 ( (3.2489), (2.2879), (2.9191)), (* H1 *)
2179 ( (4.6785), (3.0243), (4.2568)), (* H21 *)
2180 ( (5.9823), (3.9654), (3.6539)), (* H22 *)
2181 ( (4.2675), (3.8876), (~3.1721))) (* H8 *)
2182 )
2183 )
2184
2185val rG05
2186 = (
2187 ( (~0.5891), (0.0449), (0.8068), (* dgf-base-tfo *)
2188 (0.5375), (0.7673), (0.3498),
2189 (~0.6034), (0.6397), (~0.4762),
2190 (~0.3019), (~3.7679), (~9.5913)),
2191 ( (~0.8143), (~0.5091), (~0.2788), (* P-O3'-275-tfo *)
2192 (~0.0433), (~0.4257), (0.9038),
2193 (~0.5788), (0.7480), (0.3246),
2194 (1.5227), (6.9114), (~7.0765)),
2195 ( (0.3822), (~0.7477), (0.5430), (* P-O3'-180-tfo *)
2196 (0.4552), (0.6637), (0.5935),
2197 (~0.8042), (0.0203), (0.5941),
2198 (~6.9472), (~4.1186), (~5.9108)),
2199 ( (0.5640), (0.8007), (~0.2022), (* P-O3'-60-tfo *)
2200 (~0.8247), (0.5587), (~0.0878),
2201 (0.0426), (0.2162), (0.9754),
2202 (6.2694), (~7.0540), (3.3316)),
2203 ( (2.8930), (8.5380), (~3.3280)), (* P *)
2204 ( (1.6980), (7.6960), (~3.5570)), (* O1P *)
2205 ( (3.2260), (9.5010), (~4.4020)), (* O2P *)
2206 ( (4.1590), (7.6040), (~3.0340)), (* O5' *)
2207 ( (4.5778), (6.6594), (~4.0364)), (* C5' *)
2208 ( (4.9220), (7.1963), (~4.9204)), (* H5' *)
2209 ( (3.7996), (5.9091), (~4.1764)), (* H5'' *)
2210 ( (5.7873), (5.8869), (~3.5482)), (* C4' *)
2211 ( (6.0405), (5.0875), (~4.2446)), (* H4' *)
2212 ( (6.9135), (6.8036), (~3.4310)), (* O4' *)
2213 ( (7.7293), (6.4084), (~2.3392)), (* C1' *)
2214 ( (8.7078), (6.1815), (~2.7624)), (* H1' *)
2215 ( (7.1305), (5.1418), (~1.7347)), (* C2' *)
2216 ( (7.2040), (5.1982), (~0.6486)), (* H2'' *)
2217 ( (7.7417), (4.0392), (~2.3813)), (* O2' *)
2218 ( (8.6785), (4.1443), (~2.5630)), (* H2' *)
2219 ( (5.6666), (5.2728), (~2.1536)), (* C3' *)
2220 ( (5.1747), (5.9805), (~1.4863)), (* H3' *)
2221 ( (4.9997), (4.0086), (~2.1973)), (* O3' *)
2222 ( (10.2594), (10.6774), (~1.0056)), (* N1 *)
2223 ( (9.7528), (8.7080), (~2.2631)), (* N3 *)
2224 ( (10.4471), (9.7876), (~1.9791)), (* C2 *)
2225 ( (8.7271), (8.5575), (~1.3991)), (* C4 *)
2226 ( (8.4100), (9.3803), (~0.3580)), (* C5 *)
2227 ( (9.2294), (10.5030), (~0.1574)), (* C6 *)
2228 (G (
2229 ( (11.5110), (10.1256), (~2.7114)), (* N2 *)
2230 ( (7.2891), (8.9068), (0.3121)), (* N7 *)
2231 ( (7.7962), (7.5519), (~1.3859)), (* N9 *)
2232 ( (6.9702), (7.8292), (~0.3353)), (* C8 *)
2233 ( (9.0349), (11.3951), (0.8250)), (* O6 *)
2234 ( (10.9013), (11.4422), (~0.9512)), (* H1 *)
2235 ( (12.1031), (10.9341), (~2.5861)), (* H21 *)
2236 ( (11.7369), (9.5180), (~3.4859)), (* H22 *)
2237 ( (6.0888), (7.3990), (0.1403))) (* H8 *)
2238 )
2239 )
2240
2241val rG06
2242 = (
2243 ( (~0.9815), (0.0731), (~0.1772), (* dgf-base-tfo *)
2244 (0.1912), (0.3054), (~0.9328),
2245 (~0.0141), (~0.9494), (~0.3137),
2246 (5.7506), (~5.1944), (4.7470)),
2247 ( (~0.8143), (~0.5091), (~0.2788), (* P-O3'-275-tfo *)
2248 (~0.0433), (~0.4257), (0.9038),
2249 (~0.5788), (0.7480), (0.3246),
2250 (1.5227), (6.9114), (~7.0765)),
2251 ( (0.3822), (~0.7477), (0.5430), (* P-O3'-180-tfo *)
2252 (0.4552), (0.6637), (0.5935),
2253 (~0.8042), (0.0203), (0.5941),
2254 (~6.9472), (~4.1186), (~5.9108)),
2255 ( (0.5640), (0.8007), (~0.2022), (* P-O3'-60-tfo *)
2256 (~0.8247), (0.5587), (~0.0878),
2257 (0.0426), (0.2162), (0.9754),
2258 (6.2694), (~7.0540), (3.3316)),
2259 ( (2.8930), (8.5380), (~3.3280)), (* P *)
2260 ( (1.6980), (7.6960), (~3.5570)), (* O1P *)
2261 ( (3.2260), (9.5010), (~4.4020)), (* O2P *)
2262 ( (4.1590), (7.6040), (~3.0340)), (* O5' *)
2263 ( (4.1214), (6.7116), (~1.9049)), (* C5' *)
2264 ( (3.3465), (5.9610), (~2.0607)), (* H5' *)
2265 ( (4.0789), (7.2928), (~0.9837)), (* H5'' *)
2266 ( (5.4170), (5.9293), (~1.8186)), (* C4' *)
2267 ( (5.4506), (5.3400), (~0.9023)), (* H4' *)
2268 ( (5.5067), (5.0417), (~2.9703)), (* O4' *)
2269 ( (6.8650), (4.9152), (~3.3612)), (* C1' *)
2270 ( (7.1090), (3.8577), (~3.2603)), (* H1' *)
2271 ( (7.7152), (5.7282), (~2.3894)), (* C2' *)
2272 ( (8.5029), (6.2356), (~2.9463)), (* H2'' *)
2273 ( (8.1036), (4.8568), (~1.3419)), (* O2' *)
2274 ( (8.3270), (3.9651), (~1.6184)), (* H2' *)
2275 ( (6.7003), (6.7565), (~1.8911)), (* C3' *)
2276 ( (6.5898), (7.5329), (~2.6482)), (* H3' *)
2277 ( (7.0505), (7.2878), (~0.6105)), (* O3' *)
2278 ( (6.6624), (3.5061), (~8.2986)), (* N1 *)
2279 ( (6.5810), (3.2570), (~5.9221)), (* N3 *)
2280 ( (6.5151), (2.8263), (~7.1625)), (* C2 *)
2281 ( (6.8364), (4.5817), (~5.8882)), (* C4 *)
2282 ( (7.0116), (5.4064), (~6.9609)), (* C5 *)
2283 ( (6.9173), (4.8260), (~8.2361)), (* C6 *)
2284 (G (
2285 ( (6.2717), (1.5402), (~7.4250)), (* N2 *)
2286 ( (7.2573), (6.7070), (~6.5394)), (* N7 *)
2287 ( (6.9740), (5.3703), (~4.7760)), (* N9 *)
2288 ( (7.2238), (6.6275), (~5.2453)), (* C8 *)
2289 ( (7.0668), (5.5163), (~9.3763)), (* O6 *)
2290 ( (6.5754), (2.9964), (~9.1545)), (* H1 *)
2291 ( (6.1908), (1.1105), (~8.3354)), (* H21 *)
2292 ( (6.1346), (0.9352), (~6.6280)), (* H22 *)
2293 ( (7.4108), (7.6227), (~4.8418))) (* H8 *)
2294 )
2295 )
2296
2297val rG07
2298 = (
2299 ( (0.0894), (~0.6059), (0.7905), (* dgf-base-tfo *)
2300 (~0.6810), (0.5420), (0.4924),
2301 (~0.7268), (~0.5824), (~0.3642),
2302 (34.1424), (45.9610), (~11.8600)),
2303 ( (~0.8644), (~0.4956), (~0.0851), (* P-O3'-275-tfo *)
2304 (~0.0427), (0.2409), (~0.9696),
2305 (0.5010), (~0.8345), (~0.2294),
2306 (4.0167), (54.5377), (12.4779)),
2307 ( (0.3706), (~0.6167), (0.6945), (* P-O3'-180-tfo *)
2308 (~0.2867), (~0.7872), (~0.5460),
2309 (0.8834), (0.0032), (~0.4686),
2310 (~52.9020), (18.6313), (~0.6709)),
2311 ( (0.4155), (0.9025), (~0.1137), (* P-O3'-60-tfo *)
2312 (0.9040), (~0.4236), (~0.0582),
2313 (~0.1007), (~0.0786), (~0.9918),
2314 (~7.6624), (~25.2080), (49.5181)),
2315 ( (31.3810), (0.1400), (47.5810)), (* P *)
2316 ( (29.9860), (0.6630), (47.6290)), (* O1P *)
2317 ( (31.7210), (~0.6460), (48.8090)), (* O2P *)
2318 ( (32.4940), (1.2540), (47.2740)), (* O5' *)
2319 ( (33.8709), (0.7918), (47.2113)), (* C5' *)
2320 ( (34.1386), (0.5870), (46.1747)), (* H5' *)
2321 ( (34.0186), (~0.0095), (47.9353)), (* H5'' *)
2322 ( (34.7297), (1.9687), (47.6685)), (* C4' *)
2323 ( (35.7723), (1.6845), (47.8113)), (* H4' *)
2324 ( (34.6455), (2.9768), (46.6660)), (* O4' *)
2325 ( (34.1690), (4.1829), (47.2627)), (* C1' *)
2326 ( (35.0437), (4.7633), (47.5560)), (* H1' *)
2327 ( (33.4145), (3.7532), (48.4954)), (* C2' *)
2328 ( (32.4340), (3.3797), (48.2001)), (* H2'' *)
2329 ( (33.3209), (4.6953), (49.5217)), (* O2' *)
2330 ( (33.2374), (5.6059), (49.2295)), (* H2' *)
2331 ( (34.2724), (2.5970), (48.9773)), (* C3' *)
2332 ( (33.6373), (1.8935), (49.5157)), (* H3' *)
2333 ( (35.3453), (3.1884), (49.7285)), (* O3' *)
2334 ( (34.0511), (7.8930), (43.7791)), (* N1 *)
2335 ( (34.9937), (6.3369), (45.3199)), (* N3 *)
2336 ( (35.0882), (7.3126), (44.4200)), (* C2 *)
2337 ( (33.7190), (5.9650), (45.5374)), (* C4 *)
2338 ( (32.5845), (6.4770), (44.9458)), (* C5 *)
2339 ( (32.7430), (7.5179), (43.9914)), (* C6 *)
2340 (G (
2341 ( (36.3030), (7.7827), (44.1036)), (* N2 *)
2342 ( (31.4499), (5.8335), (45.4368)), (* N7 *)
2343 ( (33.2760), (4.9817), (46.4043)), (* N9 *)
2344 ( (31.9235), (4.9639), (46.2934)), (* C8 *)
2345 ( (31.8602), (8.1000), (43.3695)), (* O6 *)
2346 ( (34.2623), (8.6223), (43.1283)), (* H1 *)
2347 ( (36.5188), (8.5081), (43.4347)), (* H21 *)
2348 ( (37.0888), (7.3524), (44.5699)), (* H22 *)
2349 ( (31.0815), (4.4201), (46.7218))) (* H8 *)
2350 )
2351 )
2352
2353val rG08
2354 = (
2355 ( (0.2224), (0.6335), (0.7411), (* dgf-base-tfo *)
2356 (~0.3644), (~0.6510), (0.6659),
2357 (0.9043), (~0.4181), (0.0861),
2358 (~47.6824), (~0.5823), (~31.7554)),
2359 ( (~0.8644), (~0.4956), (~0.0851), (* P-O3'-275-tfo *)
2360 (~0.0427), (0.2409), (~0.9696),
2361 (0.5010), (~0.8345), (~0.2294),
2362 (4.0167), (54.5377), (12.4779)),
2363 ( (0.3706), (~0.6167), (0.6945), (* P-O3'-180-tfo *)
2364 (~0.2867), (~0.7872), (~0.5460),
2365 (0.8834), (0.0032), (~0.4686),
2366 (~52.9020), (18.6313), (~0.6709)),
2367 ( (0.4155), (0.9025), (~0.1137), (* P-O3'-60-tfo *)
2368 (0.9040), (~0.4236), (~0.0582),
2369 (~0.1007), (~0.0786), (~0.9918),
2370 (~7.6624), (~25.2080), (49.5181)),
2371 ( (31.3810), (0.1400), (47.5810)), (* P *)
2372 ( (29.9860), (0.6630), (47.6290)), (* O1P *)
2373 ( (31.7210), (~0.6460), (48.8090)), (* O2P *)
2374 ( (32.4940), (1.2540), (47.2740)), (* O5' *)
2375 ( (32.5924), (2.3488), (48.2255)), (* C5' *)
2376 ( (33.3674), (2.1246), (48.9584)), (* H5' *)
2377 ( (31.5994), (2.5917), (48.6037)), (* H5'' *)
2378 ( (33.0722), (3.5577), (47.4258)), (* C4' *)
2379 ( (33.0310), (4.4778), (48.0089)), (* H4' *)
2380 ( (34.4173), (3.3055), (47.0316)), (* O4' *)
2381 ( (34.5056), (3.3910), (45.6094)), (* C1' *)
2382 ( (34.7881), (4.4152), (45.3663)), (* H1' *)
2383 ( (33.1122), (3.1198), (45.1010)), (* C2' *)
2384 ( (32.9230), (2.0469), (45.1369)), (* H2'' *)
2385 ( (32.7946), (3.6590), (43.8529)), (* O2' *)
2386 ( (33.5170), (3.6707), (43.2207)), (* H2' *)
2387 ( (32.2730), (3.8173), (46.1566)), (* C3' *)
2388 ( (31.3094), (3.3123), (46.2244)), (* H3' *)
2389 ( (32.2391), (5.2039), (45.7807)), (* O3' *)
2390 ( (39.3337), (2.7157), (44.1441)), (* N1 *)
2391 ( (37.4430), (3.8242), (45.0824)), (* N3 *)
2392 ( (38.7276), (3.7646), (44.7403)), (* C2 *)
2393 ( (36.7791), (2.6963), (44.7704)), (* C4 *)
2394 ( (37.2860), (1.5653), (44.1678)), (* C5 *)
2395 ( (38.6647), (1.5552), (43.8235)), (* C6 *)
2396 (G (
2397 ( (39.5123), (4.8216), (44.9936)), (* N2 *)
2398 ( (36.2829), (0.6110), (44.0078)), (* N7 *)
2399 ( (35.4394), (2.4314), (44.9931)), (* N9 *)
2400 ( (35.2180), (1.1815), (44.5128)), (* C8 *)
2401 ( (39.2907), (0.6514), (43.2796)), (* O6 *)
2402 ( (40.3076), (2.8048), (43.9352)), (* H1 *)
2403 ( (40.4994), (4.9066), (44.7977)), (* H21 *)
2404 ( (39.0738), (5.6108), (45.4464)), (* H22 *)
2405 ( (34.3856), (0.4842), (44.4185))) (* H8 *)
2406 )
2407 )
2408
2409val rG09
2410 = (
2411 ( (~0.9699), (~0.1688), (~0.1753), (* dgf-base-tfo *)
2412 (~0.1050), (~0.3598), (0.9271),
2413 (~0.2196), (0.9176), (0.3312),
2414 (45.6217), (~38.9484), (~12.3208)),
2415 ( (~0.8644), (~0.4956), (~0.0851), (* P-O3'-275-tfo *)
2416 (~0.0427), (0.2409), (~0.9696),
2417 (0.5010), (~0.8345), (~0.2294),
2418 (4.0167), (54.5377), (12.4779)),
2419 ( (0.3706), (~0.6167), (0.6945), (* P-O3'-180-tfo *)
2420 (~0.2867), (~0.7872), (~0.5460),
2421 (0.8834), (0.0032), (~0.4686),
2422 (~52.9020), (18.6313), (~0.6709)),
2423 ( (0.4155), (0.9025), (~0.1137), (* P-O3'-60-tfo *)
2424 (0.9040), (~0.4236), (~0.0582),
2425 (~0.1007), (~0.0786), (~0.9918),
2426 (~7.6624), (~25.2080), (49.5181)),
2427 ( (31.3810), (0.1400), (47.5810)), (* P *)
2428 ( (29.9860), (0.6630), (47.6290)), (* O1P *)
2429 ( (31.7210), (~0.6460), (48.8090)), (* O2P *)
2430 ( (32.4940), (1.2540), (47.2740)), (* O5' *)
2431 ( (33.8709), (0.7918), (47.2113)), (* C5' *)
2432 ( (34.1386), (0.5870), (46.1747)), (* H5' *)
2433 ( (34.0186), (~0.0095), (47.9353)), (* H5'' *)
2434 ( (34.7297), (1.9687), (47.6685)), (* C4' *)
2435 ( (34.5880), (2.8482), (47.0404)), (* H4' *)
2436 ( (34.3575), (2.2770), (49.0081)), (* O4' *)
2437 ( (35.5157), (2.1993), (49.8389)), (* C1' *)
2438 ( (35.9424), (3.2010), (49.8893)), (* H1' *)
2439 ( (36.4701), (1.2820), (49.1169)), (* C2' *)
2440 ( (36.1545), (0.2498), (49.2683)), (* H2'' *)
2441 ( (37.8262), (1.4547), (49.4008)), (* O2' *)
2442 ( (38.0227), (1.6945), (50.3094)), (* H2' *)
2443 ( (36.2242), (1.6797), (47.6725)), (* C3' *)
2444 ( (36.4297), (0.8197), (47.0351)), (* H3' *)
2445 ( (37.0289), (2.8480), (47.4426)), (* O3' *)
2446 ( (34.3005), (3.5042), (54.6070)), (* N1 *)
2447 ( (34.7693), (3.7936), (52.2874)), (* N3 *)
2448 ( (34.4484), (4.2541), (53.4939)), (* C2 *)
2449 ( (34.9354), (2.4584), (52.2785)), (* C4 *)
2450 ( (34.8092), (1.5915), (53.3422)), (* C5 *)
2451 ( (34.4646), (2.1367), (54.6085)), (* C6 *)
2452 (G (
2453 ( (34.2514), (5.5708), (53.6503)), (* N2 *)
2454 ( (35.0641), (0.2835), (52.9337)), (* N7 *)
2455 ( (35.2669), (1.6690), (51.1915)), (* N9 *)
2456 ( (35.3288), (0.3954), (51.6563)), (* C8 *)
2457 ( (34.3151), (1.5317), (55.6650)), (* O6 *)
2458 ( (34.0623), (3.9797), (55.4539)), (* H1 *)
2459 ( (33.9950), (6.0502), (54.5016)), (* H21 *)
2460 ( (34.3512), (6.1432), (52.8242)), (* H22 *)
2461 ( (35.5414), (~0.6006), (51.2679))) (* H8 *)
2462 )
2463 )
2464
2465val rG10
2466 = (
2467 ( (~0.0980), (~0.9723), (0.2122), (* dgf-base-tfo *)
2468 (~0.9731), (0.1383), (0.1841),
2469 (~0.2083), (~0.1885), (~0.9597),
2470 (17.8469), (38.8265), (37.0475)),
2471 ( (~0.8644), (~0.4956), (~0.0851), (* P-O3'-275-tfo *)
2472 (~0.0427), (0.2409), (~0.9696),
2473 (0.5010), (~0.8345), (~0.2294),
2474 (4.0167), (54.5377), (12.4779)),
2475 ( (0.3706), (~0.6167), (0.6945), (* P-O3'-180-tfo *)
2476 (~0.2867), (~0.7872), (~0.5460),
2477 (0.8834), (0.0032), (~0.4686),
2478 (~52.9020), (18.6313), (~0.6709)),
2479 ( (0.4155), (0.9025), (~0.1137), (* P-O3'-60-tfo *)
2480 (0.9040), (~0.4236), (~0.0582),
2481 (~0.1007), (~0.0786), (~0.9918),
2482 (~7.6624), (~25.2080), (49.5181)),
2483 ( (31.3810), (0.1400), (47.5810)), (* P *)
2484 ( (29.9860), (0.6630), (47.6290)), (* O1P *)
2485 ( (31.7210), (~0.6460), (48.8090)), (* O2P *)
2486 ( (32.4940), (1.2540), (47.2740)), (* O5' *)
2487 ( (32.5924), (2.3488), (48.2255)), (* C5' *)
2488 ( (33.3674), (2.1246), (48.9584)), (* H5' *)
2489 ( (31.5994), (2.5917), (48.6037)), (* H5'' *)
2490 ( (33.0722), (3.5577), (47.4258)), (* C4' *)
2491 ( (34.0333), (3.3761), (46.9447)), (* H4' *)
2492 ( (32.0890), (3.8338), (46.4332)), (* O4' *)
2493 ( (31.6377), (5.1787), (46.5914)), (* C1' *)
2494 ( (32.2499), (5.8016), (45.9392)), (* H1' *)
2495 ( (31.9167), (5.5319), (48.0305)), (* C2' *)
2496 ( (31.1507), (5.0820), (48.6621)), (* H2'' *)
2497 ( (32.0865), (6.8890), (48.3114)), (* O2' *)
2498 ( (31.5363), (7.4819), (47.7942)), (* H2' *)
2499 ( (33.2398), (4.8224), (48.2563)), (* C3' *)
2500 ( (33.3166), (4.5570), (49.3108)), (* H3' *)
2501 ( (34.2528), (5.7056), (47.7476)), (* O3' *)
2502 ( (28.2782), (6.3049), (42.9364)), (* N1 *)
2503 ( (30.4001), (5.8547), (43.9258)), (* N3 *)
2504 ( (29.6195), (6.1568), (42.8913)), (* C2 *)
2505 ( (29.7005), (5.7006), (45.0649)), (* C4 *)
2506 ( (28.3383), (5.8221), (45.2343)), (* C5 *)
2507 ( (27.5519), (6.1461), (44.0958)), (* C6 *)
2508 (G (
2509 ( (30.1838), (6.3385), (41.6890)), (* N2 *)
2510 ( (27.9936), (5.5926), (46.5651)), (* N7 *)
2511 ( (30.2046), (5.3825), (46.3136)), (* N9 *)
2512 ( (29.1371), (5.3398), (47.1506)), (* C8 *)
2513 ( (26.3361), (6.3024), (44.0495)), (* O6 *)
2514 ( (27.8122), (6.5394), (42.0833)), (* H1 *)
2515 ( (29.7125), (6.5595), (40.8235)), (* H21 *)
2516 ( (31.1859), (6.2231), (41.6389)), (* H22 *)
2517 ( (28.9406), (5.1504), (48.2059))) (* H8 *)
2518 )
2519 )
2520
2521val rGs = [rG01,rG02,rG03,rG04,rG05,rG06,rG07,rG08,rG09,rG10]
2522
2523val rU
2524 = (
2525 ( (~0.0359), (~0.8071), (0.5894), (* dgf-base-tfo *)
2526 (~0.2669), (0.5761), (0.7726),
2527 (~0.9631), (~0.1296), (~0.2361),
2528 (0.1584), (8.3434), (0.5434)),
2529 ( (~0.8313), (~0.4738), (~0.2906), (* P-O3'-275-tfo *)
2530 (0.0649), (0.4366), (~0.8973),
2531 (0.5521), (~0.7648), (~0.3322),
2532 (1.6833), (6.8060), (~7.0011)),
2533 ( (0.3445), (~0.7630), (0.5470), (* P-O3'-180-tfo *)
2534 (~0.4628), (~0.6450), (~0.6082),
2535 (0.8168), (~0.0436), (~0.5753),
2536 (~6.8179), (~3.9778), (~5.9887)),
2537 ( (0.5855), (0.7931), (~0.1682), (* P-O3'-60-tfo *)
2538 (0.8103), (~0.5790), (0.0906),
2539 (~0.0255), (~0.1894), (~0.9816),
2540 (6.1203), (~7.1051), (3.1984)),
2541 ( (2.6760), (~8.4960), (3.2880)), (* P *)
2542 ( (1.4950), (~7.6230), (3.4770)), (* O1P *)
2543 ( (2.9490), (~9.4640), (4.3740)), (* O2P *)
2544 ( (3.9730), (~7.5950), (3.0340)), (* O5' *)
2545 ( (5.2430), (~8.2420), (2.8260)), (* C5' *)
2546 ( (5.1974), (~8.8497), (1.9223)), (* H5' *)
2547 ( (5.5548), (~8.7348), (3.7469)), (* H5'' *)
2548 ( (6.3140), (~7.2060), (2.5510)), (* C4' *)
2549 ( (7.2954), (~7.6762), (2.4898)), (* H4' *)
2550 ( (6.0140), (~6.5420), (1.2890)), (* O4' *)
2551 ( (6.4190), (~5.1840), (1.3620)), (* C1' *)
2552 ( (7.1608), (~5.0495), (0.5747)), (* H1' *)
2553 ( (7.0760), (~4.9560), (2.7270)), (* C2' *)
2554 ( (6.7770), (~3.9803), (3.1099)), (* H2'' *)
2555 ( (8.4500), (~5.1930), (2.5810)), (* O2' *)
2556 ( (8.8309), (~4.8755), (1.7590)), (* H2' *)
2557 ( (6.4060), (~6.0590), (3.5580)), (* C3' *)
2558 ( (5.4021), (~5.7313), (3.8281)), (* H3' *)
2559 ( (7.1570), (~6.4240), (4.7070)), (* O3' *)
2560 ( (5.2170), (~4.3260), (1.1690)), (* N1 *)
2561 ( (4.2960), (~2.2560), (0.6290)), (* N3 *)
2562 ( (5.4330), (~3.0200), (0.7990)), (* C2 *)
2563 ( (2.9930), (~2.6780), (0.7940)), (* C4 *)
2564 ( (2.8670), (~4.0630), (1.1830)), (* C5 *)
2565 ( (3.9570), (~4.8300), (1.3550)), (* C6 *)
2566 (U (
2567 ( (6.5470), (~2.5560), (0.6290)), (* O2 *)
2568 ( (2.0540), (~1.9000), (0.6130)), (* O4 *)
2569 ( (4.4300), (~1.3020), (0.3600)), (* H3 *)
2570 ( (1.9590), (~4.4570), (1.3250)), (* H5 *)
2571 ( (3.8460), (~5.7860), (1.6240))) (* H6 *)
2572 )
2573 )
2574
2575val rU01
2576 = (
2577 ( (~0.0137), (~0.8012), (0.5983), (* dgf-base-tfo *)
2578 (~0.2523), (0.5817), (0.7733),
2579 (~0.9675), (~0.1404), (~0.2101),
2580 (0.2031), (8.3874), (0.4228)),
2581 ( (~0.8313), (~0.4738), (~0.2906), (* P-O3'-275-tfo *)
2582 (0.0649), (0.4366), (~0.8973),
2583 (0.5521), (~0.7648), (~0.3322),
2584 (1.6833), (6.8060), (~7.0011)),
2585 ( (0.3445), (~0.7630), (0.5470), (* P-O3'-180-tfo *)
2586 (~0.4628), (~0.6450), (~0.6082),
2587 (0.8168), (~0.0436), (~0.5753),
2588 (~6.8179), (~3.9778), (~5.9887)),
2589 ( (0.5855), (0.7931), (~0.1682), (* P-O3'-60-tfo *)
2590 (0.8103), (~0.5790), (0.0906),
2591 (~0.0255), (~0.1894), (~0.9816),
2592 (6.1203), (~7.1051), (3.1984)),
2593 ( (2.6760), (~8.4960), (3.2880)), (* P *)
2594 ( (1.4950), (~7.6230), (3.4770)), (* O1P *)
2595 ( (2.9490), (~9.4640), (4.3740)), (* O2P *)
2596 ( (3.9730), (~7.5950), (3.0340)), (* O5' *)
2597 ( (5.2416), (~8.2422), (2.8181)), (* C5' *)
2598 ( (5.2050), (~8.8128), (1.8901)), (* H5' *)
2599 ( (5.5368), (~8.7738), (3.7227)), (* H5'' *)
2600 ( (6.3232), (~7.2037), (2.6002)), (* C4' *)
2601 ( (7.3048), (~7.6757), (2.5577)), (* H4' *)
2602 ( (6.0635), (~6.5092), (1.3456)), (* O4' *)
2603 ( (6.4697), (~5.1547), (1.4629)), (* C1' *)
2604 ( (7.2354), (~5.0043), (0.7018)), (* H1' *)
2605 ( (7.0856), (~4.9610), (2.8521)), (* C2' *)
2606 ( (6.7777), (~3.9935), (3.2487)), (* H2'' *)
2607 ( (8.4627), (~5.1992), (2.7423)), (* O2' *)
2608 ( (8.8693), (~4.8638), (1.9399)), (* H2' *)
2609 ( (6.3877), (~6.0809), (3.6362)), (* C3' *)
2610 ( (5.3770), (~5.7562), (3.8834)), (* H3' *)
2611 ( (7.1024), (~6.4754), (4.7985)), (* O3' *)
2612 ( (5.2764), (~4.2883), (1.2538)), (* N1 *)
2613 ( (4.3777), (~2.2062), (0.7229)), (* N3 *)
2614 ( (5.5069), (~2.9779), (0.9088)), (* C2 *)
2615 ( (3.0693), (~2.6246), (0.8500)), (* C4 *)
2616 ( (2.9279), (~4.0146), (1.2149)), (* C5 *)
2617 ( (4.0101), (~4.7892), (1.4017)), (* C6 *)
2618 (U (
2619 ( (6.6267), (~2.5166), (0.7728)), (* O2 *)
2620 ( (2.1383), (~1.8396), (0.6581)), (* O4 *)
2621 ( (4.5223), (~1.2489), (0.4716)), (* H3 *)
2622 ( (2.0151), (~4.4065), (1.3290)), (* H5 *)
2623 ( (3.8886), (~5.7486), (1.6535))) (* H6 *)
2624 )
2625 )
2626
2627val rU02
2628 = (
2629 ( (0.5141), (0.0246), (0.8574), (* dgf-base-tfo *)
2630 (~0.5547), (~0.7529), (0.3542),
2631 (0.6542), (~0.6577), (~0.3734),
2632 (~9.1111), (~3.4598), (~3.2939)),
2633 ( (~0.8313), (~0.4738), (~0.2906), (* P-O3'-275-tfo *)
2634 (0.0649), (0.4366), (~0.8973),
2635 (0.5521), (~0.7648), (~0.3322),
2636 (1.6833), (6.8060), (~7.0011)),
2637 ( (0.3445), (~0.7630), (0.5470), (* P-O3'-180-tfo *)
2638 (~0.4628), (~0.6450), (~0.6082),
2639 (0.8168), (~0.0436), (~0.5753),
2640 (~6.8179), (~3.9778), (~5.9887)),
2641 ( (0.5855), (0.7931), (~0.1682), (* P-O3'-60-tfo *)
2642 (0.8103), (~0.5790), (0.0906),
2643 (~0.0255), (~0.1894), (~0.9816),
2644 (6.1203), (~7.1051), (3.1984)),
2645 ( (2.6760), (~8.4960), (3.2880)), (* P *)
2646 ( (1.4950), (~7.6230), (3.4770)), (* O1P *)
2647 ( (2.9490), (~9.4640), (4.3740)), (* O2P *)
2648 ( (3.9730), (~7.5950), (3.0340)), (* O5' *)
2649 ( (4.3825), (~6.6585), (4.0489)), (* C5' *)
2650 ( (4.6841), (~7.2019), (4.9443)), (* H5' *)
2651 ( (3.6189), (~5.8889), (4.1625)), (* H5'' *)
2652 ( (5.6255), (~5.9175), (3.5998)), (* C4' *)
2653 ( (5.8732), (~5.1228), (4.3034)), (* H4' *)
2654 ( (6.7337), (~6.8605), (3.5222)), (* O4' *)
2655 ( (7.5932), (~6.4923), (2.4548)), (* C1' *)
2656 ( (8.5661), (~6.2983), (2.9064)), (* H1' *)
2657 ( (7.0527), (~5.2012), (1.8322)), (* C2' *)
2658 ( (7.1627), (~5.2525), (0.7490)), (* H2'' *)
2659 ( (7.6666), (~4.1249), (2.4880)), (* O2' *)
2660 ( (8.5944), (~4.2543), (2.6981)), (* H2' *)
2661 ( (5.5661), (~5.3029), (2.2009)), (* C3' *)
2662 ( (5.0841), (~6.0018), (1.5172)), (* H3' *)
2663 ( (4.9062), (~4.0452), (2.2042)), (* O3' *)
2664 ( (7.6298), (~7.6136), (1.4752)), (* N1 *)
2665 ( (8.6945), (~8.7046), (~0.2857)), (* N3 *)
2666 ( (8.6943), (~7.6514), (0.6066)), (* C2 *)
2667 ( (7.7426), (~9.6987), (~0.3801)), (* C4 *)
2668 ( (6.6642), (~9.5742), (0.5722)), (* C5 *)
2669 ( (6.6391), (~8.5592), (1.4526)), (* C6 *)
2670 (U (
2671 ( (9.5840), (~6.8186), (0.6136)), (* O2 *)
2672 ( (7.8505), (~10.5925), (~1.2223)), (* O4 *)
2673 ( (9.4601), (~8.7514), (~0.9277)), (* H3 *)
2674 ( (5.9281), (~10.2509), (0.5782)), (* H5 *)
2675 ( (5.8831), (~8.4931), (2.1028))) (* H6 *)
2676 )
2677 )
2678
2679val rU03
2680 = (
2681 ( (~0.4993), (0.0476), (0.8651), (* dgf-base-tfo *)
2682 (0.8078), (~0.3353), (0.4847),
2683 (0.3132), (0.9409), (0.1290),
2684 (6.2989), (~5.2303), (~3.8577)),
2685 ( (~0.8313), (~0.4738), (~0.2906), (* P-O3'-275-tfo *)
2686 (0.0649), (0.4366), (~0.8973),
2687 (0.5521), (~0.7648), (~0.3322),
2688 (1.6833), (6.8060), (~7.0011)),
2689 ( (0.3445), (~0.7630), (0.5470), (* P-O3'-180-tfo *)
2690 (~0.4628), (~0.6450), (~0.6082),
2691 (0.8168), (~0.0436), (~0.5753),
2692 (~6.8179), (~3.9778), (~5.9887)),
2693 ( (0.5855), (0.7931), (~0.1682), (* P-O3'-60-tfo *)
2694 (0.8103), (~0.5790), (0.0906),
2695 (~0.0255), (~0.1894), (~0.9816),
2696 (6.1203), (~7.1051), (3.1984)),
2697 ( (2.6760), (~8.4960), (3.2880)), (* P *)
2698 ( (1.4950), (~7.6230), (3.4770)), (* O1P *)
2699 ( (2.9490), (~9.4640), (4.3740)), (* O2P *)
2700 ( (3.9730), (~7.5950), (3.0340)), (* O5' *)
2701 ( (3.9938), (~6.7042), (1.9023)), (* C5' *)
2702 ( (3.2332), (~5.9343), (2.0319)), (* H5' *)
2703 ( (3.9666), (~7.2863), (0.9812)), (* H5'' *)
2704 ( (5.3098), (~5.9546), (1.8564)), (* C4' *)
2705 ( (5.3863), (~5.3702), (0.9395)), (* H4' *)
2706 ( (5.3851), (~5.0642), (3.0076)), (* O4' *)
2707 ( (6.7315), (~4.9724), (3.4462)), (* C1' *)
2708 ( (7.0033), (~3.9202), (3.3619)), (* H1' *)
2709 ( (7.5997), (~5.8018), (2.4948)), (* C2' *)
2710 ( (8.3627), (~6.3254), (3.0707)), (* H2'' *)
2711 ( (8.0410), (~4.9501), (1.4724)), (* O2' *)
2712 ( (8.2781), (~4.0644), (1.7570)), (* H2' *)
2713 ( (6.5701), (~6.8129), (1.9714)), (* C3' *)
2714 ( (6.4186), (~7.5809), (2.7299)), (* H3' *)
2715 ( (6.9357), (~7.3841), (0.7235)), (* O3' *)
2716 ( (6.8024), (~5.4718), (4.8475)), (* N1 *)
2717 ( (7.9218), (~5.5700), (6.8877)), (* N3 *)
2718 ( (7.8908), (~5.0886), (5.5944)), (* C2 *)
2719 ( (6.9789), (~6.3827), (7.4823)), (* C4 *)
2720 ( (5.8742), (~6.7319), (6.6202)), (* C5 *)
2721 ( (5.8182), (~6.2769), (5.3570)), (* C6 *)
2722 (U (
2723 ( (8.7747), (~4.3728), (5.1568)), (* O2 *)
2724 ( (7.1154), (~6.7509), (8.6509)), (* O4 *)
2725 ( (8.7055), (~5.3037), (7.4491)), (* H3 *)
2726 ( (5.1416), (~7.3178), (6.9665)), (* H5 *)
2727 ( (5.0441), (~6.5310), (4.7784))) (* H6 *)
2728 )
2729 )
2730
2731val rU04
2732 = (
2733 ( (~0.5669), (~0.8012), (0.1918), (* dgf-base-tfo *)
2734 (~0.8129), (0.5817), (0.0273),
2735 (~0.1334), (~0.1404), (~0.9811),
2736 (~0.3279), (8.3874), (0.3355)),
2737 ( (~0.8313), (~0.4738), (~0.2906), (* P-O3'-275-tfo *)
2738 (0.0649), (0.4366), (~0.8973),
2739 (0.5521), (~0.7648), (~0.3322),
2740 (1.6833), (6.8060), (~7.0011)),
2741 ( (0.3445), (~0.7630), (0.5470), (* P-O3'-180-tfo *)
2742 (~0.4628), (~0.6450), (~0.6082),
2743 (0.8168), (~0.0436), (~0.5753),
2744 (~6.8179), (~3.9778), (~5.9887)),
2745 ( (0.5855), (0.7931), (~0.1682), (* P-O3'-60-tfo *)
2746 (0.8103), (~0.5790), (0.0906),
2747 (~0.0255), (~0.1894), (~0.9816),
2748 (6.1203), (~7.1051), (3.1984)),
2749 ( (2.6760), (~8.4960), (3.2880)), (* P *)
2750 ( (1.4950), (~7.6230), (3.4770)), (* O1P *)
2751 ( (2.9490), (~9.4640), (4.3740)), (* O2P *)
2752 ( (3.9730), (~7.5950), (3.0340)), (* O5' *)
2753 ( (5.2416), (~8.2422), (2.8181)), (* C5' *)
2754 ( (5.2050), (~8.8128), (1.8901)), (* H5' *)
2755 ( (5.5368), (~8.7738), (3.7227)), (* H5'' *)
2756 ( (6.3232), (~7.2037), (2.6002)), (* C4' *)
2757 ( (7.3048), (~7.6757), (2.5577)), (* H4' *)
2758 ( (6.0635), (~6.5092), (1.3456)), (* O4' *)
2759 ( (6.4697), (~5.1547), (1.4629)), (* C1' *)
2760 ( (7.2354), (~5.0043), (0.7018)), (* H1' *)
2761 ( (7.0856), (~4.9610), (2.8521)), (* C2' *)
2762 ( (6.7777), (~3.9935), (3.2487)), (* H2'' *)
2763 ( (8.4627), (~5.1992), (2.7423)), (* O2' *)
2764 ( (8.8693), (~4.8638), (1.9399)), (* H2' *)
2765 ( (6.3877), (~6.0809), (3.6362)), (* C3' *)
2766 ( (5.3770), (~5.7562), (3.8834)), (* H3' *)
2767 ( (7.1024), (~6.4754), (4.7985)), (* O3' *)
2768 ( (5.2764), (~4.2883), (1.2538)), (* N1 *)
2769 ( (3.8961), (~3.0896), (~0.1893)), (* N3 *)
2770 ( (5.0095), (~3.8907), (~0.0346)), (* C2 *)
2771 ( (3.0480), (~2.6632), (0.8116)), (* C4 *)
2772 ( (3.4093), (~3.1310), (2.1292)), (* C5 *)
2773 ( (4.4878), (~3.9124), (2.3088)), (* C6 *)
2774 (U (
2775 ( (5.7005), (~4.2164), (~0.9842)), (* O2 *)
2776 ( (2.0800), (~1.9458), (0.5503)), (* O4 *)
2777 ( (3.6834), (~2.7882), (~1.1190)), (* H3 *)
2778 ( (2.8508), (~2.8721), (2.9172)), (* H5 *)
2779 ( (4.7188), (~4.2247), (3.2295))) (* H6 *)
2780 )
2781 )
2782
2783val rU05
2784 = (
2785 ( (~0.6298), (0.0246), (0.7763), (* dgf-base-tfo *)
2786 (~0.5226), (~0.7529), (~0.4001),
2787 (0.5746), (~0.6577), (0.4870),
2788 (~0.0208), (~3.4598), (~9.6882)),
2789 ( (~0.8313), (~0.4738), (~0.2906), (* P-O3'-275-tfo *)
2790 (0.0649), (0.4366), (~0.8973),
2791 (0.5521), (~0.7648), (~0.3322),
2792 (1.6833), (6.8060), (~7.0011)),
2793 ( (0.3445), (~0.7630), (0.5470), (* P-O3'-180-tfo *)
2794 (~0.4628), (~0.6450), (~0.6082),
2795 (0.8168), (~0.0436), (~0.5753),
2796 (~6.8179), (~3.9778), (~5.9887)),
2797 ( (0.5855), (0.7931), (~0.1682), (* P-O3'-60-tfo *)
2798 (0.8103), (~0.5790), (0.0906),
2799 (~0.0255), (~0.1894), (~0.9816),
2800 (6.1203), (~7.1051), (3.1984)),
2801 ( (2.6760), (~8.4960), (3.2880)), (* P *)
2802 ( (1.4950), (~7.6230), (3.4770)), (* O1P *)
2803 ( (2.9490), (~9.4640), (4.3740)), (* O2P *)
2804 ( (3.9730), (~7.5950), (3.0340)), (* O5' *)
2805 ( (4.3825), (~6.6585), (4.0489)), (* C5' *)
2806 ( (4.6841), (~7.2019), (4.9443)), (* H5' *)
2807 ( (3.6189), (~5.8889), (4.1625)), (* H5'' *)
2808 ( (5.6255), (~5.9175), (3.5998)), (* C4' *)
2809 ( (5.8732), (~5.1228), (4.3034)), (* H4' *)
2810 ( (6.7337), (~6.8605), (3.5222)), (* O4' *)
2811 ( (7.5932), (~6.4923), (2.4548)), (* C1' *)
2812 ( (8.5661), (~6.2983), (2.9064)), (* H1' *)
2813 ( (7.0527), (~5.2012), (1.8322)), (* C2' *)
2814 ( (7.1627), (~5.2525), (0.7490)), (* H2'' *)
2815 ( (7.6666), (~4.1249), (2.4880)), (* O2' *)
2816 ( (8.5944), (~4.2543), (2.6981)), (* H2' *)
2817 ( (5.5661), (~5.3029), (2.2009)), (* C3' *)
2818 ( (5.0841), (~6.0018), (1.5172)), (* H3' *)
2819 ( (4.9062), (~4.0452), (2.2042)), (* O3' *)
2820 ( (7.6298), (~7.6136), (1.4752)), (* N1 *)
2821 ( (8.5977), (~9.5977), (0.7329)), (* N3 *)
2822 ( (8.5951), (~8.5745), (1.6594)), (* C2 *)
2823 ( (7.7372), (~9.7371), (~0.3364)), (* C4 *)
2824 ( (6.7596), (~8.6801), (~0.4476)), (* C5 *)
2825 ( (6.7338), (~7.6721), (0.4408)), (* C6 *)
2826 (U (
2827 ( (9.3993), (~8.5377), (2.5743)), (* O2 *)
2828 ( (7.8374), (~10.6990), (~1.1008)), (* O4 *)
2829 ( (9.2924), (~10.3081), (0.8477)), (* H3 *)
2830 ( (6.0932), (~8.6982), (~1.1929)), (* H5 *)
2831 ( (6.0481), (~6.9515), (0.3446))) (* H6 *)
2832 )
2833 )
2834
2835val rU06
2836 = (
2837 ( (~0.9837), (0.0476), (~0.1733), (* dgf-base-tfo *)
2838 (~0.1792), (~0.3353), (0.9249),
2839 (~0.0141), (0.9409), (0.3384),
2840 (5.7793), (~5.2303), (4.5997)),
2841 ( (~0.8313), (~0.4738), (~0.2906), (* P-O3'-275-tfo *)
2842 (0.0649), (0.4366), (~0.8973),
2843 (0.5521), (~0.7648), (~0.3322),
2844 (1.6833), (6.8060), (~7.0011)),
2845 ( (0.3445), (~0.7630), (0.5470), (* P-O3'-180-tfo *)
2846 (~0.4628), (~0.6450), (~0.6082),
2847 (0.8168), (~0.0436), (~0.5753),
2848 (~6.8179), (~3.9778), (~5.9887)),
2849 ( (0.5855), (0.7931), (~0.1682), (* P-O3'-60-tfo *)
2850 (0.8103), (~0.5790), (0.0906),
2851 (~0.0255), (~0.1894), (~0.9816),
2852 (6.1203), (~7.1051), (3.1984)),
2853 ( (2.6760), (~8.4960), (3.2880)), (* P *)
2854 ( (1.4950), (~7.6230), (3.4770)), (* O1P *)
2855 ( (2.9490), (~9.4640), (4.3740)), (* O2P *)
2856 ( (3.9730), (~7.5950), (3.0340)), (* O5' *)
2857 ( (3.9938), (~6.7042), (1.9023)), (* C5' *)
2858 ( (3.2332), (~5.9343), (2.0319)), (* H5' *)
2859 ( (3.9666), (~7.2863), (0.9812)), (* H5'' *)
2860 ( (5.3098), (~5.9546), (1.8564)), (* C4' *)
2861 ( (5.3863), (~5.3702), (0.9395)), (* H4' *)
2862 ( (5.3851), (~5.0642), (3.0076)), (* O4' *)
2863 ( (6.7315), (~4.9724), (3.4462)), (* C1' *)
2864 ( (7.0033), (~3.9202), (3.3619)), (* H1' *)
2865 ( (7.5997), (~5.8018), (2.4948)), (* C2' *)
2866 ( (8.3627), (~6.3254), (3.0707)), (* H2'' *)
2867 ( (8.0410), (~4.9501), (1.4724)), (* O2' *)
2868 ( (8.2781), (~4.0644), (1.7570)), (* H2' *)
2869 ( (6.5701), (~6.8129), (1.9714)), (* C3' *)
2870 ( (6.4186), (~7.5809), (2.7299)), (* H3' *)
2871 ( (6.9357), (~7.3841), (0.7235)), (* O3' *)
2872 ( (6.8024), (~5.4718), (4.8475)), (* N1 *)
2873 ( (6.6920), (~5.0495), (7.1354)), (* N3 *)
2874 ( (6.6201), (~4.5500), (5.8506)), (* C2 *)
2875 ( (6.9254), (~6.3614), (7.4926)), (* C4 *)
2876 ( (7.1046), (~7.2543), (6.3718)), (* C5 *)
2877 ( (7.0391), (~6.7951), (5.1106)), (* C6 *)
2878 (U (
2879 ( (6.4083), (~3.3696), (5.6340)), (* O2 *)
2880 ( (6.9679), (~6.6901), (8.6800)), (* O4 *)
2881 ( (6.5626), (~4.3957), (7.8812)), (* H3 *)
2882 ( (7.2781), (~8.2254), (6.5350)), (* H5 *)
2883 ( (7.1657), (~7.4312), (4.3503))) (* H6 *)
2884 )
2885 )
2886
2887val rU07
2888 = (
2889 ( (~0.9434), (0.3172), (0.0971), (* dgf-base-tfo *)
2890 (0.2294), (0.4125), (0.8816),
2891 (0.2396), (0.8539), (~0.4619),
2892 (8.3625), (~52.7147), (1.3745)),
2893 ( (0.2765), (~0.1121), (~0.9545), (* P-O3'-275-tfo *)
2894 (~0.8297), (0.4733), (~0.2959),
2895 (0.4850), (0.8737), (0.0379),
2896 (~14.7774), (~45.2464), (21.9088)),
2897 ( (0.1063), (~0.6334), (~0.7665), (* P-O3'-180-tfo *)
2898 (~0.5932), (~0.6591), (0.4624),
2899 (~0.7980), (0.4055), (~0.4458),
2900 (43.7634), (4.3296), (28.4890)),
2901 ( (0.7136), (~0.5032), (~0.4873), (* P-O3'-60-tfo *)
2902 (0.6803), (0.3317), (0.6536),
2903 (~0.1673), (~0.7979), (0.5791),
2904 (~17.1858), (41.4390), (~27.0751)),
2905 ( (21.3880), (15.0780), (45.5770)), (* P *)
2906 ( (21.9980), (14.5500), (46.8210)), (* O1P *)
2907 ( (21.1450), (14.0270), (44.5420)), (* O2P *)
2908 ( (22.1250), (16.3600), (44.9460)), (* O5' *)
2909 ( (21.5037), (16.8594), (43.7323)), (* C5' *)
2910 ( (20.8147), (17.6663), (43.9823)), (* H5' *)
2911 ( (21.1086), (16.0230), (43.1557)), (* H5'' *)
2912 ( (22.5654), (17.4874), (42.8616)), (* C4' *)
2913 ( (22.1584), (17.7243), (41.8785)), (* H4' *)
2914 ( (23.0557), (18.6826), (43.4751)), (* O4' *)
2915 ( (24.4788), (18.6151), (43.6455)), (* C1' *)
2916 ( (24.9355), (19.0840), (42.7739)), (* H1' *)
2917 ( (24.7958), (17.1427), (43.6474)), (* C2' *)
2918 ( (24.5652), (16.7400), (44.6336)), (* H2'' *)
2919 ( (26.1041), (16.8773), (43.2455)), (* O2' *)
2920 ( (26.7516), (17.5328), (43.5149)), (* H2' *)
2921 ( (23.8109), (16.5979), (42.6377)), (* C3' *)
2922 ( (23.5756), (15.5686), (42.9084)), (* H3' *)
2923 ( (24.2890), (16.7447), (41.2729)), (* O3' *)
2924 ( (24.9420), (19.2174), (44.8923)), (* N1 *)
2925 ( (25.2655), (20.5636), (44.8883)), (* N3 *)
2926 ( (25.1663), (21.2219), (43.8561)), (* C2 *)
2927 ( (25.6911), (21.1219), (46.0494)), (* C4 *)
2928 ( (25.8051), (20.4068), (47.2048)), (* C5 *)
2929 ( (26.2093), (20.9962), (48.2534)), (* C6 *)
2930 (U (
2931 ( (25.4692), (19.0221), (47.2053)), (* O2 *)
2932 ( (25.0502), (18.4827), (46.0370)), (* O4 *)
2933 ( (25.9599), (22.1772), (46.0966)), (* H3 *)
2934 ( (25.5545), (18.4409), (48.1234)), (* H5 *)
2935 ( (24.7854), (17.4265), (45.9883))) (* H6 *)
2936 )
2937 )
2938
2939val rU08
2940 = (
2941 ( (~0.0080), (~0.7928), (0.6094), (* dgf-base-tfo *)
2942 (~0.7512), (0.4071), (0.5197),
2943 (~0.6601), (~0.4536), (~0.5988),
2944 (44.1482), (30.7036), (2.1088)),
2945 ( (0.2765), (~0.1121), (~0.9545), (* P-O3'-275-tfo *)
2946 (~0.8297), (0.4733), (~0.2959),
2947 (0.4850), (0.8737), (0.0379),
2948 (~14.7774), (~45.2464), (21.9088)),
2949 ( (0.1063), (~0.6334), (~0.7665), (* P-O3'-180-tfo *)
2950 (~0.5932), (~0.6591), (0.4624),
2951 (~0.7980), (0.4055), (~0.4458),
2952 (43.7634), (4.3296), (28.4890)),
2953 ( (0.7136), (~0.5032), (~0.4873), (* P-O3'-60-tfo *)
2954 (0.6803), (0.3317), (0.6536),
2955 (~0.1673), (~0.7979), (0.5791),
2956 (~17.1858), (41.4390), (~27.0751)),
2957 ( (21.3880), (15.0780), (45.5770)), (* P *)
2958 ( (21.9980), (14.5500), (46.8210)), (* O1P *)
2959 ( (21.1450), (14.0270), (44.5420)), (* O2P *)
2960 ( (22.1250), (16.3600), (44.9460)), (* O5' *)
2961 ( (23.5096), (16.1227), (44.5783)), (* C5' *)
2962 ( (23.5649), (15.8588), (43.5222)), (* H5' *)
2963 ( (23.9621), (15.4341), (45.2919)), (* H5'' *)
2964 ( (24.2805), (17.4138), (44.7151)), (* C4' *)
2965 ( (25.3492), (17.2309), (44.6030)), (* H4' *)
2966 ( (23.8497), (18.3471), (43.7208)), (* O4' *)
2967 ( (23.4090), (19.5681), (44.3321)), (* C1' *)
2968 ( (24.2595), (20.2496), (44.3524)), (* H1' *)
2969 ( (23.0418), (19.1813), (45.7407)), (* C2' *)
2970 ( (22.0532), (18.7224), (45.7273)), (* H2'' *)
2971 ( (23.1307), (20.2521), (46.6291)), (* O2' *)
2972 ( (22.8888), (21.1051), (46.2611)), (* H2' *)
2973 ( (24.0799), (18.1326), (46.0700)), (* C3' *)
2974 ( (23.6490), (17.4370), (46.7900)), (* H3' *)
2975 ( (25.3329), (18.7227), (46.5109)), (* O3' *)
2976 ( (22.2515), (20.1624), (43.6698)), (* N1 *)
2977 ( (22.4760), (21.0609), (42.6406)), (* N3 *)
2978 ( (23.6229), (21.3462), (42.3061)), (* C2 *)
2979 ( (21.3986), (21.6081), (42.0236)), (* C4 *)
2980 ( (20.1189), (21.3012), (42.3804)), (* C5 *)
2981 ( (19.1599), (21.8516), (41.7578)), (* C6 *)
2982 (U (
2983 ( (19.8919), (20.3745), (43.4387)), (* O2 *)
2984 ( (20.9790), (19.8423), (44.0440)), (* O4 *)
2985 ( (21.5235), (22.3222), (41.2097)), (* H3 *)
2986 ( (18.8732), (20.1200), (43.7312)), (* H5 *)
2987 ( (20.8545), (19.1313), (44.8608))) (* H6 *)
2988 )
2989 )
2990
2991val rU09
2992 = (
2993 ( (~0.0317), (0.1374), (0.9900), (* dgf-base-tfo *)
2994 (~0.3422), (~0.9321), (0.1184),
2995 (0.9391), (~0.3351), (0.0765),
2996 (~32.1929), (25.8198), (~28.5088)),
2997 ( (0.2765), (~0.1121), (~0.9545), (* P-O3'-275-tfo *)
2998 (~0.8297), (0.4733), (~0.2959),
2999 (0.4850), (0.8737), (0.0379),
3000 (~14.7774), (~45.2464), (21.9088)),
3001 ( (0.1063), (~0.6334), (~0.7665), (* P-O3'-180-tfo *)
3002 (~0.5932), (~0.6591), (0.4624),
3003 (~0.7980), (0.4055), (~0.4458),
3004 (43.7634), (4.3296), (28.4890)),
3005 ( (0.7136), (~0.5032), (~0.4873), (* P-O3'-60-tfo *)
3006 (0.6803), (0.3317), (0.6536),
3007 (~0.1673), (~0.7979), (0.5791),
3008 (~17.1858), (41.4390), (~27.0751)),
3009 ( (21.3880), (15.0780), (45.5770)), (* P *)
3010 ( (21.9980), (14.5500), (46.8210)), (* O1P *)
3011 ( (21.1450), (14.0270), (44.5420)), (* O2P *)
3012 ( (22.1250), (16.3600), (44.9460)), (* O5' *)
3013 ( (21.5037), (16.8594), (43.7323)), (* C5' *)
3014 ( (20.8147), (17.6663), (43.9823)), (* H5' *)
3015 ( (21.1086), (16.0230), (43.1557)), (* H5'' *)
3016 ( (22.5654), (17.4874), (42.8616)), (* C4' *)
3017 ( (23.0565), (18.3036), (43.3915)), (* H4' *)
3018 ( (23.5375), (16.5054), (42.4925)), (* O4' *)
3019 ( (23.6574), (16.4257), (41.0649)), (* C1' *)
3020 ( (24.4701), (17.0882), (40.7671)), (* H1' *)
3021 ( (22.3525), (16.9643), (40.5396)), (* C2' *)
3022 ( (21.5993), (16.1799), (40.6133)), (* H2'' *)
3023 ( (22.4693), (17.4849), (39.2515)), (* O2' *)
3024 ( (23.0899), (17.0235), (38.6827)), (* H2' *)
3025 ( (22.0341), (18.0633), (41.5279)), (* C3' *)
3026 ( (20.9509), (18.1709), (41.5846)), (* H3' *)
3027 ( (22.7249), (19.3020), (41.2100)), (* O3' *)
3028 ( (23.8580), (15.0648), (40.5757)), (* N1 *)
3029 ( (25.1556), (14.5982), (40.4523)), (* N3 *)
3030 ( (26.1047), (15.3210), (40.7448)), (* C2 *)
3031 ( (25.3391), (13.3315), (40.0020)), (* C4 *)
3032 ( (24.2974), (12.5148), (39.6749)), (* C5 *)
3033 ( (24.5450), (11.3410), (39.2610)), (* C6 *)
3034 (U (
3035 ( (22.9633), (12.9979), (39.8053)), (* O2 *)
3036 ( (22.8009), (14.2648), (40.2524)), (* O4 *)
3037 ( (26.3414), (12.9194), (39.8855)), (* H3 *)
3038 ( (22.1227), (12.3533), (39.5486)), (* H5 *)
3039 ( (21.7989), (14.6788), (40.3650))) (* H6 *)
3040 )
3041 )
3042
3043val rU10
3044 = (
3045 ( (~0.9674), (0.1021), (~0.2318), (* dgf-base-tfo *)
3046 (~0.2514), (~0.2766), (0.9275),
3047 (0.0306), (0.9555), (0.2933),
3048 (27.8571), (~42.1305), (~24.4563)),
3049 ( (0.2765), (~0.1121), (~0.9545), (* P-O3'-275-tfo *)
3050 (~0.8297), (0.4733), (~0.2959),
3051 (0.4850), (0.8737), (0.0379),
3052 (~14.7774), (~45.2464), (21.9088)),
3053 ( (0.1063), (~0.6334), (~0.7665), (* P-O3'-180-tfo *)
3054 (~0.5932), (~0.6591), (0.4624),
3055 (~0.7980), (0.4055), (~0.4458),
3056 (43.7634), (4.3296), (28.4890)),
3057 ( (0.7136), (~0.5032), (~0.4873), (* P-O3'-60-tfo *)
3058 (0.6803), (0.3317), (0.6536),
3059 (~0.1673), (~0.7979), (0.5791),
3060 (~17.1858), (41.4390), (~27.0751)),
3061 ( (21.3880), (15.0780), (45.5770)), (* P *)
3062 ( (21.9980), (14.5500), (46.8210)), (* O1P *)
3063 ( (21.1450), (14.0270), (44.5420)), (* O2P *)
3064 ( (22.1250), (16.3600), (44.9460)), (* O5' *)
3065 ( (23.5096), (16.1227), (44.5783)), (* C5' *)
3066 ( (23.5649), (15.8588), (43.5222)), (* H5' *)
3067 ( (23.9621), (15.4341), (45.2919)), (* H5'' *)
3068 ( (24.2805), (17.4138), (44.7151)), (* C4' *)
3069 ( (23.8509), (18.1819), (44.0720)), (* H4' *)
3070 ( (24.2506), (17.8583), (46.0741)), (* O4' *)
3071 ( (25.5830), (18.0320), (46.5775)), (* C1' *)
3072 ( (25.8569), (19.0761), (46.4256)), (* H1' *)
3073 ( (26.4410), (17.1555), (45.7033)), (* C2' *)
3074 ( (26.3459), (16.1253), (46.0462)), (* H2'' *)
3075 ( (27.7649), (17.5888), (45.6478)), (* O2' *)
3076 ( (28.1004), (17.9719), (46.4616)), (* H2' *)
3077 ( (25.7796), (17.2997), (44.3513)), (* C3' *)
3078 ( (25.9478), (16.3824), (43.7871)), (* H3' *)
3079 ( (26.2154), (18.4984), (43.6541)), (* O3' *)
3080 ( (25.7321), (17.6281), (47.9726)), (* N1 *)
3081 ( (25.5136), (18.5779), (48.9560)), (* N3 *)
3082 ( (25.2079), (19.7276), (48.6503)), (* C2 *)
3083 ( (25.6482), (18.1987), (50.2518)), (* C4 *)
3084 ( (25.9847), (16.9266), (50.6092)), (* C5 *)
3085 ( (26.0918), (16.6439), (51.8416)), (* C6 *)
3086 (U (
3087 ( (26.2067), (15.9515), (49.5943)), (* O2 *)
3088 ( (26.0713), (16.3497), (48.3080)), (* O4 *)
3089 ( (25.4890), (18.9105), (51.0618)), (* H3 *)
3090 ( (26.4742), (14.9310), (49.8682)), (* H5 *)
3091 ( (26.2346), (15.6394), (47.4975))) (* H6 *)
3092 )
3093 )
3094
3095val rUs = [rU01,rU02,rU03,rU04,rU05,rU06,rU07,rU08,rU09,rU10]
3096
3097val rG'
3098 = (
3099 ( (~0.2067), (~0.0264), (0.9780), (* dgf-base-tfo *)
3100 (0.9770), (~0.0586), (0.2049),
3101 (0.0519), (0.9979), (0.0379),
3102 (1.0331), (~46.8078), (~36.4742)),
3103 ( (~0.8644), (~0.4956), (~0.0851), (* P-O3'-275-tfo *)
3104 (~0.0427), (0.2409), (~0.9696),
3105 (0.5010), (~0.8345), (~0.2294),
3106 (4.0167), (54.5377), (12.4779)),
3107 ( (0.3706), (~0.6167), (0.6945), (* P-O3'-180-tfo *)
3108 (~0.2867), (~0.7872), (~0.5460),
3109 (0.8834), (0.0032), (~0.4686),
3110 (~52.9020), (18.6313), (~0.6709)),
3111 ( (0.4155), (0.9025), (~0.1137), (* P-O3'-60-tfo *)
3112 (0.9040), (~0.4236), (~0.0582),
3113 (~0.1007), (~0.0786), (~0.9918),
3114 (~7.6624), (~25.2080), (49.5181)),
3115 ( (31.3810), (0.1400), (47.5810)), (* P *)
3116 ( (29.9860), (0.6630), (47.6290)), (* O1P *)
3117 ( (31.7210), (~0.6460), (48.8090)), (* O2P *)
3118 ( (32.4940), (1.2540), (47.2740)), (* O5' *)
3119 ( (32.1610), (2.2370), (46.2560)), (* C5' *)
3120 ( (31.2986), (2.8190), (46.5812)), (* H5' *)
3121 ( (32.0980), (1.7468), (45.2845)), (* H5'' *)
3122 ( (33.3476), (3.1959), (46.1947)), (* C4' *)
3123 ( (33.2668), (3.8958), (45.3630)), (* H4' *)
3124 ( (33.3799), (3.9183), (47.4216)), (* O4' *)
3125 ( (34.6515), (3.7222), (48.0398)), (* C1' *)
3126 ( (35.2947), (4.5412), (47.7180)), (* H1' *)
3127 ( (35.1756), (2.4228), (47.4827)), (* C2' *)
3128 ( (34.6778), (1.5937), (47.9856)), (* H2'' *)
3129 ( (36.5631), (2.2672), (47.4798)), (* O2' *)
3130 ( (37.0163), (2.6579), (48.2305)), (* H2' *)
3131 ( (34.6953), (2.5043), (46.0448)), (* C3' *)
3132 ( (34.5444), (1.4917), (45.6706)), (* H3' *)
3133 ( (35.6679), (3.3009), (45.3487)), (* O3' *)
3134 ( (37.4804), (4.0914), (52.2559)), (* N1 *)
3135 ( (36.9670), (4.1312), (49.9281)), (* N3 *)
3136 ( (37.8045), (4.2519), (50.9550)), (* C2 *)
3137 ( (35.7171), (3.8264), (50.3222)), (* C4 *)
3138 ( (35.2668), (3.6420), (51.6115)), (* C5 *)
3139 ( (36.2037), (3.7829), (52.6706)), (* C6 *)
3140 (G (
3141 ( (39.0869), (4.5552), (50.7092)), (* N2 *)
3142 ( (33.9075), (3.3338), (51.6102)), (* N7 *)
3143 ( (34.6126), (3.6358), (49.5108)), (* N9 *)
3144 ( (33.5805), (3.3442), (50.3425)), (* C8 *)
3145 ( (35.9958), (3.6512), (53.8724)), (* O6 *)
3146 ( (38.2106), (4.2053), (52.9295)), (* H1 *)
3147 ( (39.8218), (4.6863), (51.3896)), (* H21 *)
3148 ( (39.3420), (4.6857), (49.7407)), (* H22 *)
3149 ( (32.5194), (3.1070), (50.2664))) (* H8 *)
3150 )
3151 )
3152
3153val rU'
3154 = (
3155 ( (~0.0109), (0.5907), (0.8068), (* dgf-base-tfo *)
3156 (0.2217), (~0.7853), (0.5780),
3157 (0.9751), (0.1852), (~0.1224),
3158 (~1.4225), (~11.0956), (~2.5217)),
3159 ( (~0.8313), (~0.4738), (~0.2906), (* P-O3'-275-tfo *)
3160 (0.0649), (0.4366), (~0.8973),
3161 (0.5521), (~0.7648), (~0.3322),
3162 (1.6833), (6.8060), (~7.0011)),
3163 ( (0.3445), (~0.7630), (0.5470), (* P-O3'-180-tfo *)
3164 (~0.4628), (~0.6450), (~0.6082),
3165 (0.8168), (~0.0436), (~0.5753),
3166 (~6.8179), (~3.9778), (~5.9887)),
3167 ( (0.5855), (0.7931), (~0.1682), (* P-O3'-60-tfo *)
3168 (0.8103), (~0.5790), (0.0906),
3169 (~0.0255), (~0.1894), (~0.9816),
3170 (6.1203), (~7.1051), (3.1984)),
3171 ( (2.6760), (~8.4960), (3.2880)), (* P *)
3172 ( (1.4950), (~7.6230), (3.4770)), (* O1P *)
3173 ( (2.9490), (~9.4640), (4.3740)), (* O2P *)
3174 ( (3.9730), (~7.5950), (3.0340)), (* O5' *)
3175 ( (5.2430), (~8.2420), (2.8260)), (* C5' *)
3176 ( (5.1974), (~8.8497), (1.9223)), (* H5' *)
3177 ( (5.5548), (~8.7348), (3.7469)), (* H5'' *)
3178 ( (6.3140), (~7.2060), (2.5510)), (* C4' *)
3179 ( (5.8744), (~6.2116), (2.4731)), (* H4' *)
3180 ( (7.2798), (~7.2260), (3.6420)), (* O4' *)
3181 ( (8.5733), (~6.9410), (3.1329)), (* C1' *)
3182 ( (8.9047), (~6.0374), (3.6446)), (* H1' *)
3183 ( (8.4429), (~6.6596), (1.6327)), (* C2' *)
3184 ( (9.2880), (~7.1071), (1.1096)), (* H2'' *)
3185 ( (8.2502), (~5.2799), (1.4754)), (* O2' *)
3186 ( (8.7676), (~4.7284), (2.0667)), (* H2' *)
3187 ( (7.1642), (~7.4416), (1.3021)), (* C3' *)
3188 ( (7.4125), (~8.5002), (1.2260)), (* H3' *)
3189 ( (6.5160), (~6.9772), (0.1267)), (* O3' *)
3190 ( (9.4531), (~8.1107), (3.4087)), (* N1 *)
3191 ( (11.5931), (~9.0015), (3.6357)), (* N3 *)
3192 ( (10.8101), (~7.8950), (3.3748)), (* C2 *)
3193 ( (11.1439), (~10.2744), (3.9206)), (* C4 *)
3194 ( (9.7056), (~10.4026), (3.9332)), (* C5 *)
3195 ( (8.9192), (~9.3419), (3.6833)), (* C6 *)
3196 (U (
3197 ( (11.3013), (~6.8063), (3.1326)), (* O2 *)
3198 ( (11.9431), (~11.1876), (4.1375)), (* O4 *)
3199 ( (12.5840), (~8.8673), (3.6158)), (* H3 *)
3200 ( (9.2891), (~11.2898), (4.1313)), (* H5 *)
3201 ( (7.9263), (~9.4537), (3.6977))) (* H6 *)
3202 )
3203 )
3204
3205(* -- PARTIAL INSTANTIATIONS ------------------------------------------------*)
3206
3207type var = intg*tfo*nuc
3208
3209fun atom_pos atom (i,t,n) = tfo_apply t (atom n)
3210
3211fun get_var id ((i,t,n)::rest)
3212 = if id = i then (i,t,n) else get_var id rest
3213
3214(* -- SEARCH ----------------------------------------------------------------*)
3215
3216(* Queue operations (to efficiently append two lists of solutions) *)
3217
3218fun queue_to_list q = q
3219
3220val make_empty_queue = []
3221
3222fun make_singleton_queue item = [item]
3223
3224fun append_queues q1 q2 = q1 @ q2
3225
3226(* Sequential backtracking algorithm *)
3227
3228fun
3229search partial_inst [] constraint
3230 = make_singleton_queue partial_inst
3231|
3232search partial_inst (h::t) constraint
3233 = search_aux partial_inst t constraint (h partial_inst)
3234
3235and
3236
3237search_aux partial_inst domains constraint []
3238 = make_empty_queue
3239|
3240search_aux partial_inst domains constraint (h::t)
3241 = if constraint h partial_inst then
3242 append_queues
3243 (search (h::partial_inst) domains constraint)
3244 (search_aux partial_inst domains constraint t)
3245 else
3246 search_aux partial_inst domains constraint t
3247
3248(* -- DOMAINS ---------------------------------------------------------------*)
3249
3250(* Primary structure: strand A CUGCCACGUCUG, strand B CAGACGUGGCAG
3251||
3252|| Secondary structure: strand A CUGCCACGUCUG
3253|| ||||||||||||
3254|| GACGGUGCAGAC strand B
3255||
3256|| Tertiary structure:
3257||
3258|| 5' end of strand A C1----G12 3' end of strand B
3259|| U2-------A11
3260|| G3-------C10
3261|| C4-----G9
3262|| C5---G8
3263|| A6
3264|| G6-C7
3265|| C5----G8
3266|| A4-------U9
3267|| G3--------C10
3268|| A2-------U11
3269|| 5' end of strand B C1----G12 3' end of strand A
3270||
3271|| "helix", "stacked" and "connected" describe the spatial relationship
3272|| between two consecutive nucleotides. E.g. the nucleotides C1 and U2
3273|| from the strand A.
3274||
3275|| "wc" (stands for Watson-Crick and is a type of base-pairing),
3276|| and "wc-dumas" describe the spatial relationship between
3277|| nucleotides from two chains that are growing in opposite directions.
3278|| E.g. the nucleotides C1 from strand A and G12 from strand B.
3279*)
3280
3281(* Dynamic Domains *)
3282
3283(* Given,
3284|| "ref" a nucleotide which is already positioned,
3285|| "nuc" the nucleotide to be placed,
3286|| and "tfo" a transformation matrix which expresses the desired
3287|| relationship between "ref" and "nuc",
3288|| the function "dgf-base" computes the transformation matrix that
3289|| places the nucleotide "nuc" in the given relationship to "ref".
3290*)
3291
3292fun
3293dgf_base tfo (i,t,n) nuc
3294 = let
3295 val x = if is_A n then
3296 tfo_align (tfo_apply t (nuc_C1' n))
3297 (tfo_apply t (rA_N9 n))
3298 (tfo_apply t (nuc_C4 n))
3299 else if is_C n then
3300 tfo_align (tfo_apply t (nuc_C1' n))
3301 (tfo_apply t (nuc_N1 n))
3302 (tfo_apply t (nuc_C2 n))
3303 else if is_G n then
3304 tfo_align (tfo_apply t (nuc_C1' n))
3305 (tfo_apply t (rG_N9 n))
3306 (tfo_apply t (nuc_C4 n))
3307 else
3308 tfo_align (tfo_apply t (nuc_C1' n))
3309 (tfo_apply t (nuc_N1 n))
3310 (tfo_apply t (nuc_C2 n))
3311 in
3312 tfo_combine (nuc_dgf_base_tfo nuc)
3313 (tfo_combine tfo (tfo_inv_ortho x))
3314 end
3315
3316(* Placement of first nucleotide. *)
3317
3318fun
3319reference nuc i partial_inst = [ (i,tfo_id,nuc) ]
3320
3321(* The transformation matrix for wc is from:
3322||
3323|| Chandrasekaran R. et al (1989) A Re-Examination of the Crystal
3324|| Structure of A-DNA Using Fiber Diffraction Data. J. Biomol.
3325|| Struct. & Dynamics 6(6):1189-1202.
3326*)
3327
3328val wc_tfo
3329 = (
3330 (~1.0000), (0.0028), (~0.0019),
3331 (0.0028), (0.3468), (~0.9379),
3332 (~0.0019), (~0.9379), (~0.3468),
3333 (~0.0080), (6.0730), (8.7208)
3334 )
3335
3336fun
3337wc nuc i j partial_inst
3338 = [ (i,(dgf_base wc_tfo (get_var j partial_inst) nuc),nuc) ]
3339
3340val wc_Dumas_tfo
3341 = (
3342 (~0.9737), (~0.1834), (0.1352),
3343 (~0.1779), (0.2417), (~0.9539),
3344 (0.1422), (~0.9529), (~0.2679),
3345 (0.4837), (6.2649), (8.0285)
3346 )
3347
3348fun
3349wc_Dumas nuc i j partial_inst
3350 = [ (i,(dgf_base wc_Dumas_tfo (get_var j partial_inst) nuc),nuc) ]
3351
3352val helix5'_tfo
3353 = (
3354 (0.9886), (~0.0961), (0.1156),
3355 (0.1424), (0.8452), (~0.5152),
3356 (~0.0482), (0.5258), (0.8492),
3357 (~3.8737), (0.5480), (3.8024)
3358 )
3359
3360fun
3361helix5' nuc i j partial_inst
3362 = [ (i,(dgf_base helix5'_tfo (get_var j partial_inst) nuc),nuc) ]
3363
3364val helix3'_tfo
3365 = (
3366 (0.9886), (0.1424), (~0.0482),
3367 (~0.0961), (0.8452), (0.5258),
3368 (0.1156), (~0.5152), (0.8492),
3369 (3.4426), (2.0474), (~3.7042)
3370 )
3371
3372fun
3373helix3' nuc i j partial_inst
3374 = [ (i,(dgf_base helix3'_tfo (get_var j partial_inst) nuc),nuc) ]
3375
3376val g37_a38_tfo
3377 = (
3378 (0.9991), (0.0164), (~0.0387),
3379 (~0.0375), (0.7616), (~0.6470),
3380 (0.0189), (0.6478), (0.7615),
3381 (~3.3018), (0.9975), (2.5585)
3382 )
3383
3384fun
3385g37_a38 nuc i j partial_inst
3386 = (i,(dgf_base g37_a38_tfo (get_var j partial_inst) nuc),nuc)
3387
3388fun
3389stacked5' nuc i j partial_inst
3390 = (g37_a38 nuc i j partial_inst) :: (helix5' nuc i j partial_inst)
3391
3392val a38_g37_tfo
3393 = (
3394 (0.9991), (~0.0375), (0.0189),
3395 (0.0164), (0.7616), (0.6478),
3396 (~0.0387), (~0.6470), (0.7615),
3397 (3.3819), (0.7718), (~2.5321)
3398 )
3399
3400fun
3401a38_g37 nuc i j partial_inst
3402 = (i,(dgf_base a38_g37_tfo (get_var j partial_inst) nuc),nuc)
3403
3404fun
3405stacked3' nuc i j partial_inst
3406 = (a38_g37 nuc i j partial_inst) :: (helix3' nuc i j partial_inst)
3407
3408fun
3409p_o3' nucs i j partial_inst
3410 = let
3411 val (k,t,n) = get_var j partial_inst
3412 val align = tfo_inv_ortho
3413 (tfo_align (tfo_apply t (nuc_O3' n))
3414 (tfo_apply t (nuc_C3' n))
3415 (tfo_apply t (nuc_C4' n)))
3416 in
3417 List.concat
3418 (map (fn nuc =>
3419 [ (i,(tfo_combine (nuc_p_o3'_60_tfo nuc) align),nuc),
3420 (i,(tfo_combine (nuc_p_o3'_180_tfo nuc) align),nuc),
3421 (i,(tfo_combine (nuc_p_o3'_275_tfo nuc) align),nuc) ])
3422 nucs)
3423 end
3424
3425(* -- PROBLEM STATEMENT -----------------------------------------------------*)
3426
3427(* Define anticodon problem -- Science 253:1255 Figure 3a, 3b and 3c *)
3428
3429fun anticodon_domains ()
3430 = [
3431 reference rC 27,
3432 helix5' rC 28 27,
3433 helix5' rA 29 28,
3434 helix5' rG 30 29,
3435 helix5' rA 31 30,
3436 wc rU 39 31,
3437 helix5' rC 40 39,
3438 helix5' rU 41 40,
3439 helix5' rG 42 41,
3440 helix5' rG 43 42,
3441 stacked3' rA 38 39,
3442 stacked3' rG 37 38,
3443 stacked3' rA 36 37,
3444 stacked3' rA 35 36,
3445 stacked3' rG 34 35, (*<-. Distan, *)
3446 p_o3' rCs 32 31, (* | Constraint *)
3447 p_o3' rUs 33 32 (*<-' 3.0 Angstrom *)
3448 ]
3449
3450(* Anticodon constraint *)
3451
3452fun anticodon_constraint (i,t,n) partial_inst
3453 = if i = 33 then
3454 let
3455 val p = atom_pos nuc_P (get_var 34 partial_inst)
3456 val o3' = atom_pos nuc_O3' (i,t,n)
3457 in
3458 (pt_dist p o3') <= 3.0
3459 end
3460 else
3461 true
3462
3463(* Anticodon*)
3464
3465 fun anticodon () =
3466 queue_to_list (search [] (anticodon_domains ()) anticodon_constraint)
3467
3468 fun anticodon_length () = length(anticodon())
3469
3470
3471 fun pseudoknot_domains () =
3472 [
3473 reference rA 23,
3474 wc_Dumas rU 8 23,
3475 helix3' rG 22 23,
3476 wc_Dumas rC 9 22,
3477 helix3' rG 21 22,
3478 wc_Dumas rC 10 21,
3479 helix3' rC 20 21,
3480 wc_Dumas rG 11 20,
3481 helix3' rU' 19 20, (* <-. *)
3482 wc_Dumas rA 12 19, (* | Distance *)
3483(* | Constraint *)
3484(* ; Helix 1 ; | 4.0 Angstroms *)
3485 helix3' rC 3 19, (* | *)
3486 wc_Dumas rG 13 3, (* | *)
3487 helix3' rC 2 3, (* | *)
3488 wc_Dumas rG 14 2, (* | *)
3489 helix3' rC 1 2, (* | *)
3490 wc_Dumas rG' 15 1, (* | *)
3491(* | *)
3492(* L2 LOOP | *)
3493 p_o3' rUs 16 15, (* | *)
3494 p_o3' rCs 17 16, (* | *)
3495 p_o3' rAs 18 17, (* <-' *)
3496(* *)
3497(* L1 LOOP *)
3498 helix3' rU 7 8, (* <-. *)
3499 p_o3' rCs 4 3, (* | Constraint *)
3500 stacked5' rU 5 4, (* | 4.5 Angstroms *)
3501 stacked5' rC 6 5 (* <-' *)
3502 ]
3503
3504 fun pseudoknot_constraint (i, t, n) partial_inst =
3505 case i of
3506 18 =>
3507 let
3508 val p = atom_pos nuc_P (get_var 19 partial_inst)
3509 val o3' = atom_pos nuc_O3' (i, t, n)
3510 in
3511 pt_dist p o3' <= 4.0
3512 end
3513 | 6 =>
3514 let
3515 val p = atom_pos nuc_P (get_var 7 partial_inst)
3516 val o3' = atom_pos nuc_O3' (i, t, n)
3517 in
3518 pt_dist p o3' <= 4.5
3519 end
3520 | _ => true
3521
3522 fun pseudoknot () =
3523 search [] (pseudoknot_domains ()) pseudoknot_constraint
3524
3525 fun maximum (xs: real list) =
3526 let
3527 fun loop (m, l) =
3528 case l of
3529 [] => m
3530 | x :: l => loop (if x > m then x else m, l)
3531 in
3532 case xs of
3533 [] => raise Fail "bug"
3534 | x :: xs => loop (x, xs)
3535 end
3536
3537 fun list_of_common_atoms n =
3538 [
3539 nuc_P n,
3540 nuc_O1P n,
3541 nuc_O2P n,
3542 nuc_O5' n,
3543 nuc_C5' n,
3544 nuc_H5' n,
3545 nuc_H5'' n,
3546 nuc_C4' n,
3547 nuc_H4' n,
3548 nuc_O4' n,
3549 nuc_C1' n,
3550 nuc_H1' n,
3551 nuc_C2' n,
3552 nuc_H2'' n,
3553 nuc_O2' n,
3554 nuc_H2' n,
3555 nuc_C3' n,
3556 nuc_H3' n,
3557 nuc_O3' n,
3558 nuc_N1 n,
3559 nuc_N3 n,
3560 nuc_C2 n,
3561 nuc_C4 n,
3562 nuc_C5 n,
3563 nuc_C6 n
3564 ]
3565
3566 fun list_of_specific_atoms n =
3567 if is_A n
3568 then [
3569 rA_N6 n,
3570 rA_N7 n,
3571 rA_N9 n,
3572 rA_C8 n,
3573 rA_H2 n,
3574 rA_H61 n,
3575 rA_H62 n,
3576 rA_H8 n
3577 ]
3578 else if is_C n
3579 then [
3580 rC_N4 n,
3581 rC_O2 n,
3582 rC_H41 n,
3583 rC_H42 n,
3584 rC_H5 n,
3585 rC_H6 n
3586 ]
3587 else if is_G n
3588 then [
3589 rG_N2 n,
3590 rG_N7 n,
3591 rG_N9 n,
3592 rG_C8 n,
3593 rG_O6 n,
3594 rG_H1 n,
3595 rG_H21 n,
3596 rG_H22 n,
3597 rG_H8 n
3598 ]
3599 else [
3600 rU_O2 n,
3601 rU_O4 n,
3602 rU_H3 n,
3603 rU_H5 n,
3604 rU_H6 n
3605 ]
3606
3607 fun list_of_atoms n =
3608 List.@ (list_of_common_atoms n,
3609 list_of_specific_atoms n)
3610
3611 fun var_most_distant_atom (i, t, n) =
3612 let
3613 fun distance pos =
3614 let
3615 val (x, y, z) = tfo_apply t pos
3616 in
3617 Real.Math.sqrt (x * x + y * y + z * z)
3618 end
3619 in
3620 maximum (List.map distance (list_of_atoms n))
3621 end
3622
3623 fun sol_most_distant_atom s =
3624 maximum (List.map var_most_distant_atom s)
3625
3626 fun most_distant_atom sols =
3627 maximum (List.map sol_most_distant_atom sols)
3628
3629 fun doit () =
3630 let
3631 val result = most_distant_atom (pseudoknot ())
3632 val x = result / 33.797594890762724
3633 val _ =
3634 if x > 0.999999 andalso x < 1.000001
3635 then ()
3636 else raise Fail "bug"
3637 in
3638 ()
3639 end
3640end;
3641
3642signature BMARK =
3643 sig
3644 val doit : int -> unit
3645 end;
3646(* main.sml
3647 *
3648 * COPYRIGHT (c) 1996 AT&T Research.
3649 *)
3650
3651structure Main : BMARK =
3652 struct
3653 val doit = Nucleic.doit
3654
3655 val doit =
3656 fn size =>
3657 let
3658 fun loop n =
3659 if n = 0
3660 then ()
3661 else (doit();
3662 loop(n-1))
3663 in
3664 loop size
3665 end
3666 end;
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