1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
299
300
301
302
303
304
305
306
307
308
309
310
311
312
313
314
315
316
317
318
319
320
321
322
323
324
325
326
327
328
329
330
331
332
333
334
335
336
337
338
339
340
341
342
343
344
345
346
347
348
349
350
351
352
353
354
355
356
357
358
359
360
361
362
363
364
365
366
367
368
369
370
371
372
373
374
375
376
377
378
379
380
381
382
383
384
385
386
387
388
389
390
391
392
393
394
395
396
397
398
399
400
401
402
403
404
405
406
407
408
409
410
411
412
413
414
415
416
417
418
419
420
421
422
423
424
425
426
427
428
429
430
431
432
433
434
435
436
437
438
439
440
441
442
443
444
445
446
447
448
449
450
451
452
453
454
455
456
457
458
459
460
461
462
463
464
465
466
467
468
469
470
471
472
473
474
475
476
477
478
479
480
481
482
483
484
485
486
487
488
489
490
491
492
493
494
495
496
497
498
499
500
501
502
503
504
505
|
global_
_lib_name ?
_lib_version ?
_lib_update ?
# ------------------------------------------------
#
# --- LIST OF MONOMERS ---
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
TT TT '. ' non-polymer 66 39 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TT
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
TT OXT O OP -0.666 0.000 0.000 0.000
TT P P P 0.000 -0.722 1.317 -0.180
TT O1P O OP -0.666 -1.590 1.075 -1.395
TT O2P O OP -0.666 0.176 2.532 -0.259
TT "O5'" O O2 0.000 -1.776 1.324 1.049
TT "C5'" C CH2 0.000 -2.653 0.222 1.194
TT "H5'1" H H 0.000 -2.077 -0.695 1.336
TT "H5'2" H H 0.000 -3.277 0.124 0.303
TT "C4'" C CH1 0.000 -3.537 0.462 2.410
TT "H4'" H H 0.000 -2.905 0.588 3.301
TT "C3'" C CH1 0.000 -4.536 -0.672 2.651
TT "H3'" H H 0.000 -4.157 -1.629 2.266
TT "C2'" C CH2 0.000 -5.744 -0.196 1.865
TT "H2'1" H H 0.000 -6.685 -0.604 2.241
TT "H2'2" H H 0.000 -5.663 -0.398 0.795
TT "C1'" C CH1 0.000 -5.710 1.303 2.103
TT "H1'" H H 0.000 -6.185 1.505 3.073
TT "O4'" O O2 0.000 -4.318 1.661 2.202
TT N1 N NT 0.000 -6.422 2.081 1.073
TT C6 C CH1 0.000 -7.914 2.200 1.236
TT H6 H H 0.000 -8.397 1.214 1.256
TT C6T C CH1 0.000 -8.512 3.153 2.312
TT H6T H H 0.000 -9.541 2.856 2.561
TT C5T C CT 0.000 -8.513 4.270 1.260
TT C5M C CH3 0.000 -9.800 5.079 1.352
TT H5M3 H H 0.000 -10.347 4.974 0.451
TT H5M2 H H 0.000 -10.382 4.724 2.162
TT H5M1 H H 0.000 -9.565 6.099 1.506
TT C4T C C 0.000 -7.313 5.231 1.273
TT O4T O O 0.000 -7.037 6.007 0.351
TT N3T N NH1 0.000 -6.554 5.187 2.442
TT H3T H H 0.000 -5.731 5.772 2.444
TT C2T C C 0.000 -6.765 4.449 3.612
TT O2T O O 0.000 -6.124 4.715 4.634
TT C5 C CT 0.000 -8.575 3.136 0.194
TT C5A C CH3 0.000 -9.999 2.612 -0.056
TT H5A3 H H 0.000 -10.706 3.327 0.279
TT H5A2 H H 0.000 -10.139 2.441 -1.093
TT H5A1 H H 0.000 -10.142 1.704 0.472
TT C4 C C 0.000 -7.870 3.352 -1.137
TT O4 O O 0.000 -8.407 3.865 -2.124
TT N3 N NH1 0.000 -6.549 2.925 -1.161
TT H3 H H 0.000 -6.078 3.038 -2.048
TT C2 C C 0.000 -5.771 2.363 -0.145
TT O2 O O 0.000 -4.575 2.149 -0.363
TT N1T N N 0.000 -7.743 3.440 3.544
TT C1R C CH1 0.000 -8.159 2.806 4.807
TT H1R H H 0.000 -8.572 3.586 5.463
TT O4R O O2 0.000 -7.029 2.211 5.472
TT C2R C CH2 0.000 -9.169 1.669 4.726
TT H2R1 H H 0.000 -8.948 0.958 3.926
TT H2R2 H H 0.000 -10.199 2.019 4.626
TT C3R C CH1 0.000 -8.993 0.991 6.067
TT H3R H H 0.000 -9.257 -0.074 6.022
TT O3R O OH1 0.000 -9.781 1.691 7.028
TT HA H H 0.000 -10.566 1.168 7.241
TT C4R C CH1 0.000 -7.513 1.193 6.377
TT H4R H H 0.000 -7.409 1.553 7.410
TT C5R C CH2 0.000 -6.646 -0.049 6.193
TT H5R1 H H 0.000 -6.866 -0.753 6.998
TT H5R2 H H 0.000 -5.596 0.245 6.245
TT O5R O O2 0.000 -6.907 -0.670 4.931
TT C7 C CH2 0.000 -5.823 -1.504 4.521
TT H7C2 H H 0.000 -6.166 -2.155 3.713
TT H7C1 H H 0.000 -5.508 -2.115 5.369
TT "O3'" O O2 0.000 -4.729 -0.719 4.067
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
TT OXT n/a P START
TT P OXT "O5'" .
TT O1P P . .
TT O2P P . .
TT "O5'" P "C5'" .
TT "C5'" "O5'" "C4'" .
TT "H5'1" "C5'" . .
TT "H5'2" "C5'" . .
TT "C4'" "C5'" "C3'" .
TT "H4'" "C4'" . .
TT "C3'" "C4'" "C2'" .
TT "H3'" "C3'" . .
TT "C2'" "C3'" "C1'" .
TT "H2'1" "C2'" . .
TT "H2'2" "C2'" . .
TT "C1'" "C2'" N1 .
TT "H1'" "C1'" . .
TT "O4'" "C1'" . .
TT N1 "C1'" C6 .
TT C6 N1 C6T .
TT H6 C6 . .
TT C6T C6 N1T .
TT H6T C6T . .
TT C5T C6T C5 .
TT C5M C5T H5M1 .
TT H5M3 C5M . .
TT H5M2 C5M . .
TT H5M1 C5M . .
TT C4T C5T N3T .
TT O4T C4T . .
TT N3T C4T C2T .
TT H3T N3T . .
TT C2T N3T O2T .
TT O2T C2T . .
TT C5 C5T C4 .
TT C5A C5 H5A1 .
TT H5A3 C5A . .
TT H5A2 C5A . .
TT H5A1 C5A . .
TT C4 C5 N3 .
TT O4 C4 . .
TT N3 C4 C2 .
TT H3 N3 . .
TT C2 N3 O2 .
TT O2 C2 . .
TT N1T C6T C1R .
TT C1R N1T C2R .
TT H1R C1R . .
TT O4R C1R . .
TT C2R C1R C3R .
TT H2R1 C2R . .
TT H2R2 C2R . .
TT C3R C2R C4R .
TT H3R C3R . .
TT O3R C3R HA .
TT HA O3R . .
TT C4R C3R C5R .
TT H4R C4R . .
TT C5R C4R O5R .
TT H5R1 C5R . .
TT H5R2 C5R . .
TT O5R C5R C7 .
TT C7 O5R "O3'" .
TT H7C2 C7 . .
TT H7C1 C7 . .
TT "O3'" C7 . END
TT "C4'" "O4'" . ADD
TT "C3'" "O3'" . ADD
TT N1 C2 . ADD
TT C5 C6 . ADD
TT C4R O4R . ADD
TT N1T C2T . ADD
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
TT O1P P deloc 1.510 0.020
TT O2P P deloc 1.510 0.020
TT "O5'" P single 1.610 0.020
TT P OXT deloc 1.510 0.020
TT "C5'" "O5'" single 1.426 0.020
TT "C4'" "C5'" single 1.524 0.020
TT "H5'1" "C5'" single 1.092 0.020
TT "H5'2" "C5'" single 1.092 0.020
TT "C4'" "O4'" single 1.426 0.020
TT "C3'" "C4'" single 1.524 0.020
TT "H4'" "C4'" single 1.099 0.020
TT "O4'" "C1'" single 1.426 0.020
TT "C3'" "O3'" single 1.426 0.020
TT "C2'" "C3'" single 1.524 0.020
TT "H3'" "C3'" single 1.099 0.020
TT "O3'" C7 single 1.426 0.020
TT "C1'" "C2'" single 1.524 0.020
TT "H2'1" "C2'" single 1.092 0.020
TT "H2'2" "C2'" single 1.092 0.020
TT N1 "C1'" single 1.469 0.020
TT "H1'" "C1'" single 1.099 0.020
TT N1 C2 single 1.416 0.020
TT C6 N1 single 1.469 0.020
TT O2 C2 double 1.220 0.020
TT C2 N3 single 1.330 0.020
TT N3 C4 single 1.330 0.020
TT H3 N3 single 1.010 0.020
TT O4 C4 double 1.220 0.020
TT C4 C5 single 1.507 0.020
TT C5A C5 single 1.524 0.020
TT C5 C6 single 1.524 0.020
TT C5 C5T single 1.524 0.020
TT H5A1 C5A single 1.059 0.020
TT H5A2 C5A single 1.059 0.020
TT H5A3 C5A single 1.059 0.020
TT C6T C6 single 1.524 0.020
TT H6 C6 single 1.099 0.020
TT C7 O5R single 1.426 0.020
TT H7C1 C7 single 1.092 0.020
TT H7C2 C7 single 1.092 0.020
TT O5R C5R single 1.426 0.020
TT C5R C4R single 1.524 0.020
TT H5R1 C5R single 1.092 0.020
TT H5R2 C5R single 1.092 0.020
TT C4R O4R single 1.426 0.020
TT C4R C3R single 1.524 0.020
TT H4R C4R single 1.099 0.020
TT O4R C1R single 1.426 0.020
TT O3R C3R single 1.432 0.020
TT C3R C2R single 1.524 0.020
TT H3R C3R single 1.099 0.020
TT HA O3R single 0.967 0.020
TT C2R C1R single 1.524 0.020
TT H2R1 C2R single 1.092 0.020
TT H2R2 C2R single 1.092 0.020
TT C1R N1T single 1.455 0.020
TT H1R C1R single 1.099 0.020
TT N1T C2T single 1.330 0.020
TT N1T C6T single 1.455 0.020
TT O2T C2T double 1.220 0.020
TT C2T N3T single 1.330 0.020
TT N3T C4T single 1.330 0.020
TT H3T N3T single 1.010 0.020
TT O4T C4T double 1.220 0.020
TT C4T C5T single 1.507 0.020
TT C5M C5T single 1.524 0.020
TT H5M1 C5M single 1.059 0.020
TT H5M2 C5M single 1.059 0.020
TT H5M3 C5M single 1.059 0.020
TT C5T C6T single 1.524 0.020
TT H6T C6T single 1.099 0.020
loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
TT OXT P O1P 119.900 3.000
TT OXT P O2P 119.900 3.000
TT OXT P "O5'" 108.200 3.000
TT O1P P O2P 119.900 3.000
TT O1P P "O5'" 108.200 3.000
TT O2P P "O5'" 108.200 3.000
TT P "O5'" "C5'" 120.500 3.000
TT "O5'" "C5'" "H5'1" 109.470 3.000
TT "O5'" "C5'" "H5'2" 109.470 3.000
TT "O5'" "C5'" "C4'" 109.470 3.000
TT "H5'1" "C5'" "H5'2" 107.900 3.000
TT "H5'1" "C5'" "C4'" 109.470 3.000
TT "H5'2" "C5'" "C4'" 109.470 3.000
TT "C5'" "C4'" "H4'" 108.340 3.000
TT "C5'" "C4'" "C3'" 111.000 3.000
TT "C5'" "C4'" "O4'" 109.470 3.000
TT "H4'" "C4'" "C3'" 108.340 3.000
TT "H4'" "C4'" "O4'" 109.470 3.000
TT "C3'" "C4'" "O4'" 109.470 3.000
TT "C4'" "C3'" "H3'" 108.340 3.000
TT "C4'" "C3'" "C2'" 111.000 3.000
TT "C4'" "C3'" "O3'" 109.470 3.000
TT "H3'" "C3'" "C2'" 108.340 3.000
TT "H3'" "C3'" "O3'" 109.470 3.000
TT "C2'" "C3'" "O3'" 109.470 3.000
TT "C3'" "C2'" "H2'1" 109.470 3.000
TT "C3'" "C2'" "H2'2" 109.470 3.000
TT "C3'" "C2'" "C1'" 111.000 3.000
TT "H2'1" "C2'" "H2'2" 107.900 3.000
TT "H2'1" "C2'" "C1'" 109.470 3.000
TT "H2'2" "C2'" "C1'" 109.470 3.000
TT "C2'" "C1'" "H1'" 108.340 3.000
TT "C2'" "C1'" "O4'" 109.470 3.000
TT "C2'" "C1'" N1 109.500 3.000
TT "H1'" "C1'" "O4'" 109.470 3.000
TT "H1'" "C1'" N1 109.500 3.000
TT "O4'" "C1'" N1 109.500 3.000
TT "C1'" "O4'" "C4'" 111.800 3.000
TT "C1'" N1 C6 109.500 3.000
TT "C1'" N1 C2 109.470 3.000
TT C6 N1 C2 109.470 3.000
TT N1 C6 H6 109.500 3.000
TT N1 C6 C6T 109.500 3.000
TT N1 C6 C5 109.500 3.000
TT H6 C6 C6T 108.340 3.000
TT H6 C6 C5 108.340 3.000
TT C6T C6 C5 111.000 3.000
TT C6 C6T H6T 108.340 3.000
TT C6 C6T C5T 111.000 3.000
TT C6 C6T N1T 105.000 3.000
TT H6T C6T C5T 108.340 3.000
TT H6T C6T N1T 109.470 3.000
TT C5T C6T N1T 109.500 3.000
TT C6T C5T C4T 109.470 3.000
TT C6T C5T C5M 111.000 3.000
TT C6T C5T C5 111.000 3.000
TT C4T C5T C5M 109.470 3.000
TT C4T C5T C5 111.000 3.000
TT C5M C5T C5 111.000 3.000
TT C5T C4T O4T 120.500 3.000
TT C5T C4T N3T 116.500 3.000
TT O4T C4T N3T 123.000 3.000
TT C4T N3T H3T 120.000 3.000
TT C4T N3T C2T 120.000 3.000
TT H3T N3T C2T 120.000 3.000
TT N3T C2T O2T 123.000 3.000
TT N3T C2T N1T 120.000 3.000
TT O2T C2T N1T 123.000 3.000
TT C5T C5M H5M3 109.470 3.000
TT C5T C5M H5M2 109.470 3.000
TT C5T C5M H5M1 109.470 3.000
TT H5M3 C5M H5M2 109.470 3.000
TT H5M3 C5M H5M1 109.470 3.000
TT H5M2 C5M H5M1 109.470 3.000
TT C5T C5 C5A 111.000 3.000
TT C5T C5 C4 111.000 3.000
TT C5T C5 C6 111.000 3.000
TT C5A C5 C4 109.470 3.000
TT C5A C5 C6 111.000 3.000
TT C4 C5 C6 109.470 3.000
TT C5 C5A H5A3 109.470 3.000
TT C5 C5A H5A2 109.470 3.000
TT C5 C5A H5A1 109.470 3.000
TT H5A3 C5A H5A2 109.470 3.000
TT H5A3 C5A H5A1 109.470 3.000
TT H5A2 C5A H5A1 109.470 3.000
TT C5 C4 O4 120.500 3.000
TT C5 C4 N3 116.500 3.000
TT O4 C4 N3 123.000 3.000
TT C4 N3 H3 120.000 3.000
TT C4 N3 C2 120.000 3.000
TT H3 N3 C2 120.000 3.000
TT N3 C2 O2 123.000 3.000
TT N3 C2 N1 120.000 3.000
TT O2 C2 N1 120.000 3.000
TT C6T N1T C1R 120.000 3.000
TT C6T N1T C2T 121.000 3.000
TT C1R N1T C2T 121.000 3.000
TT N1T C1R H1R 109.470 3.000
TT N1T C1R O4R 109.500 3.000
TT N1T C1R C2R 105.000 3.000
TT H1R C1R O4R 109.470 3.000
TT H1R C1R C2R 108.340 3.000
TT O4R C1R C2R 109.470 3.000
TT C1R O4R C4R 111.800 3.000
TT C1R C2R H2R1 109.470 3.000
TT C1R C2R H2R2 109.470 3.000
TT C1R C2R C3R 111.000 3.000
TT H2R1 C2R H2R2 107.900 3.000
TT H2R1 C2R C3R 109.470 3.000
TT H2R2 C2R C3R 109.470 3.000
TT C2R C3R H3R 108.340 3.000
TT C2R C3R O3R 109.470 3.000
TT C2R C3R C4R 111.000 3.000
TT H3R C3R O3R 109.470 3.000
TT H3R C3R C4R 108.340 3.000
TT O3R C3R C4R 109.470 3.000
TT C3R O3R HA 109.470 3.000
TT C3R C4R H4R 108.340 3.000
TT C3R C4R C5R 111.000 3.000
TT C3R C4R O4R 109.470 3.000
TT H4R C4R C5R 108.340 3.000
TT H4R C4R O4R 109.470 3.000
TT C5R C4R O4R 109.470 3.000
TT C4R C5R H5R1 109.470 3.000
TT C4R C5R H5R2 109.470 3.000
TT C4R C5R O5R 109.470 3.000
TT H5R1 C5R H5R2 107.900 3.000
TT H5R1 C5R O5R 109.470 3.000
TT H5R2 C5R O5R 109.470 3.000
TT C5R O5R C7 111.800 3.000
TT O5R C7 H7C2 109.470 3.000
TT O5R C7 H7C1 109.470 3.000
TT O5R C7 "O3'" 109.500 3.000
TT H7C2 C7 H7C1 107.900 3.000
TT H7C2 C7 "O3'" 109.470 3.000
TT H7C1 C7 "O3'" 109.470 3.000
TT C7 "O3'" "C3'" 111.800 3.000
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
TT var_1 OXT P "O5'" "C5'" -54.167 20.000 1
TT var_2 P "O5'" "C5'" "C4'" 179.989 20.000 1
TT var_3 "O5'" "C5'" "C4'" "C3'" 179.521 20.000 3
TT var_4 "C5'" "C4'" "O4'" "C1'" 120.000 20.000 1
TT var_5 "C5'" "C4'" "C3'" "C2'" -90.000 20.000 3
TT var_6 "C4'" "C3'" "O3'" C7 167.296 20.000 1
TT var_7 "C4'" "C3'" "C2'" "C1'" -30.000 20.000 3
TT var_8 "C3'" "C2'" "C1'" N1 150.000 20.000 3
TT var_9 "C2'" "C1'" "O4'" "C4'" -30.000 20.000 1
TT var_10 "C2'" "C1'" N1 C6 82.640 20.000 1
TT var_11 "C1'" N1 C2 N3 180.000 20.000 1
TT var_12 "C1'" N1 C6 C6T 90.000 20.000 1
TT var_13 N1 C6 C6T N1T -28.654 20.000 3
TT var_14 C6 C6T C5T C5 30.000 20.000 1
TT var_15 C6T C5T C4T N3T -30.000 20.000 1
TT CONST_1 C5T C4T N3T C2T 0.000 0.000 0
TT CONST_2 C4T N3T C2T O2T 180.000 0.000 0
TT var_16 C6T C5T C5M H5M1 123.384 20.000 1
TT var_17 C6T C5T C5 C4 -146.540 20.000 1
TT var_18 C5T C5 C6 N1 -90.000 20.000 1
TT var_19 C5T C5 C5A H5A1 -100.365 20.000 1
TT var_20 C5T C5 C4 N3 90.000 20.000 1
TT CONST_3 C5 C4 N3 C2 0.000 0.000 0
TT CONST_4 C4 N3 C2 O2 180.000 0.000 0
TT var_21 C6 C6T N1T C1R -120.000 20.000 3
TT CONST_5 C6T N1T C2T N3T 0.000 0.000 0
TT var_22 C6T N1T C1R C2R 12.612 20.000 3
TT var_23 N1T C1R O4R C4R -150.000 20.000 1
TT var_24 N1T C1R C2R C3R 150.000 20.000 3
TT var_25 C1R C2R C3R C4R -30.000 20.000 3
TT var_26 C2R C3R O3R HA 105.437 20.000 1
TT var_27 C2R C3R C4R C5R -90.000 20.000 3
TT var_28 C3R C4R O4R C1R 0.000 20.000 1
TT var_29 C3R C4R C5R O5R 48.442 20.000 3
TT var_30 C4R C5R O5R C7 158.896 20.000 1
TT var_31 C5R O5R C7 "O3'" -74.774 20.000 1
TT var_32 O5R C7 "O3'" "C3'" -104.669 20.000 1
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
TT chir_01 "C4'" "C5'" "O4'" "C3'" negativ
TT chir_02 "C3'" "C4'" "O3'" "C2'" negativ
TT chir_03 "C1'" "O4'" "C2'" N1 positiv
TT chir_04 N1 "C1'" C2 C6 negativ
TT chir_05 C5 C4 C5A C6 negativ
TT chir_06 C6 N1 C5 C6T positiv
TT chir_07 C4R C5R O4R C3R negativ
TT chir_08 C3R C4R O3R C2R negativ
TT chir_09 C1R O4R C2R N1T positiv
TT chir_10 C6T C6 N1T C5T negativ
TT chir_11 C5T C5 C4T C5M negativ
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
TT plan-1 C2 0.020
TT plan-1 N1 0.020
TT plan-1 O2 0.020
TT plan-1 N3 0.020
TT plan-1 H3 0.020
TT plan-2 N3 0.020
TT plan-2 C2 0.020
TT plan-2 C4 0.020
TT plan-2 H3 0.020
TT plan-3 C4 0.020
TT plan-3 N3 0.020
TT plan-3 O4 0.020
TT plan-3 C5 0.020
TT plan-3 H3 0.020
TT plan-4 N1T 0.020
TT plan-4 C1R 0.020
TT plan-4 C2T 0.020
TT plan-4 C6T 0.020
TT plan-5 C2T 0.020
TT plan-5 N1T 0.020
TT plan-5 O2T 0.020
TT plan-5 N3T 0.020
TT plan-5 H3T 0.020
TT plan-6 N3T 0.020
TT plan-6 C2T 0.020
TT plan-6 C4T 0.020
TT plan-6 H3T 0.020
TT plan-7 C4T 0.020
TT plan-7 N3T 0.020
TT plan-7 O4T 0.020
TT plan-7 C5T 0.020
TT plan-7 H3T 0.020
# ------------------------------------------------------
|
