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
|
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
2PU 2PU '1-(5-OXO-2,3,5,9B-TETRAHYDRO-1H-PYRR' non-polymer 49 27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2PU
#
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
2PU O17 O O 0.000 0.000 0.000 0.000
2PU C15 C C 0.000 0.148 -0.580 -1.058
2PU N16 N NH1 0.000 1.382 -0.935 -1.465
2PU H16 H H 0.000 1.505 -1.417 -2.344
2PU C18 C CR5 0.000 2.496 -0.636 -0.667
2PU N20 N NRD5 0.000 3.744 -0.932 -0.945
2PU N22 N NR15 0.000 4.547 -0.460 0.101
2PU H22 H H 0.000 5.582 -0.540 0.160
2PU C21 C CR5 0.000 3.744 0.119 1.018
2PU C23 C CH1 0.000 4.186 0.755 2.308
2PU H23 H H 0.000 3.318 1.135 2.865
2PU N25 N NH1 0.000 4.943 -0.218 3.135
2PU H25 H H 0.000 4.916 -1.226 3.086
2PU C27 C CH2 0.000 5.750 0.629 4.051
2PU H271 H H 0.000 6.621 0.094 4.437
2PU H272 H H 0.000 5.155 1.005 4.886
2PU C26 C CH2 0.000 6.217 1.813 3.176
2PU H261 H H 0.000 7.212 1.638 2.760
2PU H262 H H 0.000 6.218 2.751 3.736
2PU C24 C CH2 0.000 5.187 1.897 2.031
2PU H242 H H 0.000 5.656 1.743 1.057
2PU H241 H H 0.000 4.661 2.853 2.033
2PU C19 C CR15 0.000 2.470 0.025 0.571
2PU H19 H H 0.000 1.587 0.394 1.079
2PU N10 N NH1 0.000 -0.923 -0.873 -1.822
2PU H10 H H 0.000 -0.794 -1.271 -2.741
2PU C4 C CR6 0.000 -2.213 -0.625 -1.341
2PU C1 C CR56 0.000 -3.254 -0.422 -2.227
2PU C9 C CR16 0.000 -2.449 -0.578 0.029
2PU H9 H H 0.000 -1.632 -0.731 0.723
2PU C14 C CR16 0.000 -3.724 -0.335 0.505
2PU H14 H H 0.000 -3.902 -0.303 1.573
2PU C8 C CR16 0.000 -4.770 -0.134 -0.371
2PU H8 H H 0.000 -5.766 0.051 0.009
2PU C3 C CR56 0.000 -4.544 -0.170 -1.747
2PU C7 C CR5 0.000 -5.438 0.005 -2.912
2PU O13 O O 0.000 -6.652 0.022 -2.870
2PU N5 N NR5 0.000 -4.701 0.143 -4.021
2PU C2 C CH1 0.000 -3.360 -0.419 -3.725
2PU H2 H H 0.000 -3.226 -1.422 -4.152
2PU C11 C CH2 0.000 -4.621 0.631 -5.404
2PU H111 H H 0.000 -5.248 1.516 -5.539
2PU H112 H H 0.000 -4.933 -0.144 -6.107
2PU C12 C CH2 0.000 -3.145 1.000 -5.662
2PU H121 H H 0.000 -3.022 2.069 -5.849
2PU H122 H H 0.000 -2.728 0.435 -6.498
2PU C6 C CH2 0.000 -2.404 0.615 -4.356
2PU H62 H H 0.000 -2.278 1.459 -3.675
2PU H61 H H 0.000 -1.434 0.150 -4.541
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
2PU O17 n/a C15 START
2PU C15 O17 N10 .
2PU N16 C15 C18 .
2PU H16 N16 . .
2PU C18 N16 N20 .
2PU N20 C18 N22 .
2PU N22 N20 C21 .
2PU H22 N22 . .
2PU C21 N22 C19 .
2PU C23 C21 N25 .
2PU H23 C23 . .
2PU N25 C23 C27 .
2PU H25 N25 . .
2PU C27 N25 C26 .
2PU H271 C27 . .
2PU H272 C27 . .
2PU C26 C27 C24 .
2PU H261 C26 . .
2PU H262 C26 . .
2PU C24 C26 H241 .
2PU H242 C24 . .
2PU H241 C24 . .
2PU C19 C21 H19 .
2PU H19 C19 . .
2PU N10 C15 C4 .
2PU H10 N10 . .
2PU C4 N10 C9 .
2PU C1 C4 . .
2PU C9 C4 C14 .
2PU H9 C9 . .
2PU C14 C9 C8 .
2PU H14 C14 . .
2PU C8 C14 C3 .
2PU H8 C8 . .
2PU C3 C8 C7 .
2PU C7 C3 N5 .
2PU O13 C7 . .
2PU N5 C7 C11 .
2PU C2 N5 H2 .
2PU H2 C2 . .
2PU C11 N5 C12 .
2PU H111 C11 . .
2PU H112 C11 . .
2PU C12 C11 C6 .
2PU H121 C12 . .
2PU H122 C12 . .
2PU C6 C12 H61 .
2PU H62 C6 . .
2PU H61 C6 . END
2PU C1 C2 . ADD
2PU C1 C3 . ADD
2PU C2 C6 . ADD
2PU C18 C19 . ADD
2PU C23 C24 . 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
2PU C1 C2 single 1.460 0.020
2PU C1 C3 double 1.490 0.020
2PU C1 C4 single 1.490 0.020
2PU C2 N5 single 1.485 0.020
2PU C2 C6 single 1.524 0.020
2PU H2 C2 single 1.099 0.020
2PU C7 C3 single 1.490 0.020
2PU C3 C8 single 1.390 0.020
2PU C9 C4 double 1.390 0.020
2PU C4 N10 single 1.350 0.020
2PU N5 C7 single 1.337 0.020
2PU C11 N5 single 1.462 0.020
2PU C6 C12 single 1.524 0.020
2PU H61 C6 single 1.092 0.020
2PU H62 C6 single 1.092 0.020
2PU O13 C7 double 1.285 0.020
2PU C8 C14 double 1.390 0.020
2PU H8 C8 single 1.083 0.020
2PU C14 C9 single 1.390 0.020
2PU H9 C9 single 1.083 0.020
2PU N10 C15 single 1.330 0.020
2PU H10 N10 single 1.010 0.020
2PU C12 C11 single 1.524 0.020
2PU H111 C11 single 1.092 0.020
2PU H112 C11 single 1.092 0.020
2PU H121 C12 single 1.092 0.020
2PU H122 C12 single 1.092 0.020
2PU H14 C14 single 1.083 0.020
2PU N16 C15 single 1.330 0.020
2PU C15 O17 double 1.220 0.020
2PU C18 N16 single 1.350 0.020
2PU H16 N16 single 1.010 0.020
2PU C18 C19 single 1.387 0.020
2PU N20 C18 double 1.350 0.020
2PU C19 C21 double 1.387 0.020
2PU H19 C19 single 1.083 0.020
2PU N22 N20 single 1.402 0.020
2PU C21 N22 single 1.340 0.020
2PU C23 C21 single 1.480 0.020
2PU H22 N22 single 1.040 0.020
2PU C23 C24 single 1.524 0.020
2PU N25 C23 single 1.450 0.020
2PU H23 C23 single 1.099 0.020
2PU C24 C26 single 1.524 0.020
2PU H241 C24 single 1.092 0.020
2PU H242 C24 single 1.092 0.020
2PU C27 N25 single 1.450 0.020
2PU H25 N25 single 1.010 0.020
2PU C26 C27 single 1.524 0.020
2PU H261 C26 single 1.092 0.020
2PU H262 C26 single 1.092 0.020
2PU H271 C27 single 1.092 0.020
2PU H272 C27 single 1.092 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
2PU O17 C15 N16 123.000 3.000
2PU O17 C15 N10 123.000 3.000
2PU N16 C15 N10 120.000 3.000
2PU C15 N16 H16 120.000 3.000
2PU C15 N16 C18 120.000 3.000
2PU H16 N16 C18 120.000 3.000
2PU N16 C18 N20 108.000 3.000
2PU N16 C18 C19 126.000 3.000
2PU N20 C18 C19 108.000 3.000
2PU C18 N20 N22 108.000 3.000
2PU N20 N22 H22 108.000 3.000
2PU N20 N22 C21 108.000 3.000
2PU H22 N22 C21 126.000 3.000
2PU N22 C21 C23 126.000 3.000
2PU N22 C21 C19 108.000 3.000
2PU C23 C21 C19 108.000 3.000
2PU C21 C23 H23 109.470 3.000
2PU C21 C23 N25 109.470 3.000
2PU C21 C23 C24 109.470 3.000
2PU H23 C23 N25 108.550 3.000
2PU H23 C23 C24 108.340 3.000
2PU N25 C23 C24 110.000 3.000
2PU C23 N25 H25 118.500 3.000
2PU C23 N25 C27 120.000 3.000
2PU H25 N25 C27 118.500 3.000
2PU N25 C27 H271 109.470 3.000
2PU N25 C27 H272 109.470 3.000
2PU N25 C27 C26 112.000 3.000
2PU H271 C27 H272 107.900 3.000
2PU H271 C27 C26 109.470 3.000
2PU H272 C27 C26 109.470 3.000
2PU C27 C26 H261 109.470 3.000
2PU C27 C26 H262 109.470 3.000
2PU C27 C26 C24 111.000 3.000
2PU H261 C26 H262 107.900 3.000
2PU H261 C26 C24 109.470 3.000
2PU H262 C26 C24 109.470 3.000
2PU C26 C24 H242 109.470 3.000
2PU C26 C24 H241 109.470 3.000
2PU C26 C24 C23 111.000 3.000
2PU H242 C24 H241 107.900 3.000
2PU H242 C24 C23 109.470 3.000
2PU H241 C24 C23 109.470 3.000
2PU C21 C19 H19 126.000 3.000
2PU C21 C19 C18 108.000 3.000
2PU H19 C19 C18 126.000 3.000
2PU C15 N10 H10 120.000 3.000
2PU C15 N10 C4 120.000 3.000
2PU H10 N10 C4 120.000 3.000
2PU N10 C4 C1 120.000 3.000
2PU N10 C4 C9 120.000 3.000
2PU C1 C4 C9 120.000 3.000
2PU C4 C1 C2 120.000 3.000
2PU C4 C1 C3 120.000 3.000
2PU C2 C1 C3 120.000 3.000
2PU C4 C9 H9 120.000 3.000
2PU C4 C9 C14 120.000 3.000
2PU H9 C9 C14 120.000 3.000
2PU C9 C14 H14 120.000 3.000
2PU C9 C14 C8 120.000 3.000
2PU H14 C14 C8 120.000 3.000
2PU C14 C8 H8 120.000 3.000
2PU C14 C8 C3 120.000 3.000
2PU H8 C8 C3 120.000 3.000
2PU C8 C3 C7 126.000 3.000
2PU C8 C3 C1 120.000 3.000
2PU C7 C3 C1 108.000 3.000
2PU C3 C7 O13 108.000 3.000
2PU C3 C7 N5 108.000 3.000
2PU O13 C7 N5 108.000 3.000
2PU C7 N5 C2 126.000 3.000
2PU C7 N5 C11 126.000 3.000
2PU C2 N5 C11 108.000 3.000
2PU N5 C2 H2 109.470 3.000
2PU N5 C2 C1 109.500 3.000
2PU N5 C2 C6 109.470 3.000
2PU C1 C2 C6 109.500 3.000
2PU H2 C2 C1 109.500 3.000
2PU H2 C2 C6 108.340 3.000
2PU N5 C11 H111 109.500 3.000
2PU N5 C11 H112 109.500 3.000
2PU N5 C11 C12 109.500 3.000
2PU H111 C11 H112 107.900 3.000
2PU H111 C11 C12 109.470 3.000
2PU H112 C11 C12 109.470 3.000
2PU C11 C12 H121 109.470 3.000
2PU C11 C12 H122 109.470 3.000
2PU C11 C12 C6 111.000 3.000
2PU H121 C12 H122 107.900 3.000
2PU H121 C12 C6 109.470 3.000
2PU H122 C12 C6 109.470 3.000
2PU C12 C6 H62 109.470 3.000
2PU C12 C6 H61 109.470 3.000
2PU C12 C6 C2 111.000 3.000
2PU H62 C6 H61 107.900 3.000
2PU H62 C6 C2 109.470 3.000
2PU H61 C6 C2 109.470 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
2PU CONST_1 O17 C15 N16 C18 0.000 0.000 0
2PU var_1 C15 N16 C18 N20 179.673 20.000 1
2PU CONST_2 N16 C18 C19 C21 180.000 0.000 0
2PU CONST_3 N16 C18 N20 N22 180.000 0.000 0
2PU CONST_4 C18 N20 N22 C21 0.000 0.000 0
2PU CONST_5 N20 N22 C21 C19 0.000 0.000 0
2PU var_2 N22 C21 C23 N25 -56.968 20.000 1
2PU var_3 C21 C23 C24 C26 -150.000 20.000 3
2PU var_4 C21 C23 N25 C27 150.000 20.000 3
2PU var_5 C23 N25 C27 C26 -30.000 20.000 3
2PU var_6 N25 C27 C26 C24 30.000 20.000 3
2PU var_7 C27 C26 C24 C23 0.000 20.000 3
2PU CONST_6 N22 C21 C19 C18 0.000 0.000 0
2PU CONST_7 O17 C15 N10 C4 0.000 0.000 0
2PU var_8 C15 N10 C4 C9 -24.699 20.000 1
2PU CONST_8 N10 C4 C1 C2 0.000 0.000 0
2PU CONST_9 C4 C1 C2 N5 180.000 0.000 0
2PU CONST_10 C4 C1 C3 C8 0.000 0.000 0
2PU CONST_11 N10 C4 C9 C14 180.000 0.000 0
2PU CONST_12 C4 C9 C14 C8 0.000 0.000 0
2PU CONST_13 C9 C14 C8 C3 0.000 0.000 0
2PU CONST_14 C14 C8 C3 C7 180.000 0.000 0
2PU CONST_15 C8 C3 C7 N5 180.000 0.000 0
2PU CONST_16 C3 C7 N5 C11 -150.000 0.000 0
2PU CONST_17 C7 N5 C2 C1 -30.000 0.000 0
2PU var_9 N5 C2 C6 C12 -30.000 20.000 3
2PU var_10 C7 N5 C11 C12 150.000 20.000 1
2PU var_11 N5 C11 C12 C6 0.000 20.000 3
2PU var_12 C11 C12 C6 C2 30.000 20.000 3
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
2PU chir_01 C2 C1 N5 C6 negativ
2PU chir_02 C23 C21 C24 N25 positiv
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
2PU plan-1 C1 0.020
2PU plan-1 C2 0.020
2PU plan-1 C3 0.020
2PU plan-1 C4 0.020
2PU plan-1 C8 0.020
2PU plan-1 C9 0.020
2PU plan-1 C14 0.020
2PU plan-1 C7 0.020
2PU plan-1 N10 0.020
2PU plan-1 N5 0.020
2PU plan-1 O13 0.020
2PU plan-1 H8 0.020
2PU plan-1 H9 0.020
2PU plan-1 H14 0.020
2PU plan-1 C11 0.020
2PU plan-1 H10 0.020
2PU plan-2 N10 0.020
2PU plan-2 C4 0.020
2PU plan-2 C15 0.020
2PU plan-2 H10 0.020
2PU plan-3 C15 0.020
2PU plan-3 N10 0.020
2PU plan-3 N16 0.020
2PU plan-3 O17 0.020
2PU plan-3 H10 0.020
2PU plan-3 H16 0.020
2PU plan-4 N16 0.020
2PU plan-4 C15 0.020
2PU plan-4 C18 0.020
2PU plan-4 H16 0.020
2PU plan-5 C18 0.020
2PU plan-5 N16 0.020
2PU plan-5 C19 0.020
2PU plan-5 N20 0.020
2PU plan-5 C21 0.020
2PU plan-5 N22 0.020
2PU plan-5 H19 0.020
2PU plan-5 C23 0.020
2PU plan-5 H22 0.020
2PU plan-5 H16 0.020
2PU plan-6 N25 0.020
2PU plan-6 C23 0.020
2PU plan-6 C27 0.020
2PU plan-6 H25 0.020
# ------------------------------------------------------
|
