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
|
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
AND AND '3-BETA-HYDROXY-5-ANDROSTEN-17-ONE ' non-polymer 49 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AND
#
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
AND O17 O O 0.000 0.000 0.000 0.000
AND C17 C C 0.000 -1.110 0.117 0.460
AND C16 C CH2 0.000 -1.504 0.091 1.945
AND H161 H H 0.000 -1.075 0.943 2.477
AND H162 H H 0.000 -1.177 -0.836 2.419
AND C15 C CH2 0.000 -3.054 0.179 1.988
AND H151 H H 0.000 -3.417 1.202 2.111
AND H152 H H 0.000 -3.493 -0.456 2.760
AND C14 C CH1 0.000 -3.456 -0.345 0.603
AND H14 H H 0.000 -3.378 -1.441 0.566
AND C8 C CH1 0.000 -4.822 0.117 0.093
AND H8 H H 0.000 -4.874 1.214 0.074
AND C7 C CH2 0.000 -5.934 -0.459 0.975
AND H71 H H 0.000 -5.879 -0.012 1.970
AND H72 H H 0.000 -5.814 -1.541 1.056
AND C6 C C1 0.000 -7.266 -0.146 0.357
AND H6 H H 0.000 -8.127 -0.077 1.000
AND C13 C CT 0.000 -2.386 0.312 -0.307
AND C18 C CH3 0.000 -2.677 1.806 -0.451
AND H183 H H 0.000 -2.679 2.260 0.506
AND H182 H H 0.000 -1.930 2.256 -1.053
AND H181 H H 0.000 -3.624 1.940 -0.906
AND C12 C CH2 0.000 -2.478 -0.360 -1.663
AND H121 H H 0.000 -2.386 -1.443 -1.562
AND H122 H H 0.000 -1.696 0.010 -2.329
AND C11 C CH2 0.000 -3.857 -0.014 -2.247
AND H111 H H 0.000 -3.957 -0.517 -3.211
AND H112 H H 0.000 -3.904 1.067 -2.396
AND C9 C CH1 0.000 -4.988 -0.452 -1.322
AND H9 H H 0.000 -4.978 -1.549 -1.258
AND C10 C CT 0.000 -6.323 -0.018 -1.904
AND C1 C CH2 0.000 -6.708 -0.944 -3.068
AND H12 H H 0.000 -6.792 -1.971 -2.706
AND H11 H H 0.000 -5.940 -0.895 -3.843
AND C19 C CH3 0.000 -6.150 1.397 -2.460
AND H193 H H 0.000 -5.883 2.056 -1.675
AND H192 H H 0.000 -5.386 1.398 -3.194
AND H191 H H 0.000 -7.059 1.720 -2.898
AND C5 C C 0.000 -7.428 0.044 -0.919
AND C4 C CH2 0.000 -8.827 0.346 -1.429
AND H41 H H 0.000 -8.879 1.377 -1.787
AND H42 H H 0.000 -9.556 0.203 -0.628
AND C3 C CH1 0.000 -9.138 -0.612 -2.581
AND H3 H H 0.000 -9.170 -1.643 -2.202
AND O3 O OH1 0.000 -10.404 -0.276 -3.153
AND HO3 H H 0.000 -11.092 -0.349 -2.477
AND C2 C CH2 0.000 -8.050 -0.495 -3.648
AND H22 H H 0.000 -7.977 0.544 -3.977
AND H21 H H 0.000 -8.310 -1.128 -4.500
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
AND O17 n/a C17 START
AND C17 O17 C13 .
AND C16 C17 C15 .
AND H161 C16 . .
AND H162 C16 . .
AND C15 C16 C14 .
AND H151 C15 . .
AND H152 C15 . .
AND C14 C15 C8 .
AND H14 C14 . .
AND C8 C14 C7 .
AND H8 C8 . .
AND C7 C8 C6 .
AND H71 C7 . .
AND H72 C7 . .
AND C6 C7 H6 .
AND H6 C6 . .
AND C13 C17 C12 .
AND C18 C13 H181 .
AND H183 C18 . .
AND H182 C18 . .
AND H181 C18 . .
AND C12 C13 C11 .
AND H121 C12 . .
AND H122 C12 . .
AND C11 C12 C9 .
AND H111 C11 . .
AND H112 C11 . .
AND C9 C11 C10 .
AND H9 C9 . .
AND C10 C9 C5 .
AND C1 C10 H11 .
AND H12 C1 . .
AND H11 C1 . .
AND C19 C10 H191 .
AND H193 C19 . .
AND H192 C19 . .
AND H191 C19 . .
AND C5 C10 C4 .
AND C4 C5 C3 .
AND H41 C4 . .
AND H42 C4 . .
AND C3 C4 C2 .
AND H3 C3 . .
AND O3 C3 HO3 .
AND HO3 O3 . .
AND C2 C3 H21 .
AND H22 C2 . .
AND H21 C2 . END
AND C1 C2 . ADD
AND C5 C6 . ADD
AND C8 C9 . ADD
AND C13 C14 . 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
AND C1 C2 single 1.524 0.020
AND C1 C10 single 1.524 0.020
AND H11 C1 single 1.092 0.020
AND H12 C1 single 1.092 0.020
AND C2 C3 single 1.524 0.020
AND H21 C2 single 1.092 0.020
AND H22 C2 single 1.092 0.020
AND O3 C3 single 1.432 0.020
AND C3 C4 single 1.524 0.020
AND H3 C3 single 1.099 0.020
AND HO3 O3 single 0.967 0.020
AND C4 C5 single 1.510 0.020
AND H41 C4 single 1.092 0.020
AND H42 C4 single 1.092 0.020
AND C5 C6 double 1.340 0.020
AND C5 C10 single 1.507 0.020
AND C6 C7 single 1.510 0.020
AND H6 C6 single 1.077 0.020
AND C7 C8 single 1.524 0.020
AND H71 C7 single 1.092 0.020
AND H72 C7 single 1.092 0.020
AND C8 C9 single 1.524 0.020
AND C8 C14 single 1.524 0.020
AND H8 C8 single 1.099 0.020
AND C10 C9 single 1.524 0.020
AND C9 C11 single 1.524 0.020
AND H9 C9 single 1.099 0.020
AND C19 C10 single 1.524 0.020
AND C11 C12 single 1.524 0.020
AND H111 C11 single 1.092 0.020
AND H112 C11 single 1.092 0.020
AND C12 C13 single 1.524 0.020
AND H121 C12 single 1.092 0.020
AND H122 C12 single 1.092 0.020
AND C13 C14 single 1.524 0.020
AND C13 C17 single 1.507 0.020
AND C18 C13 single 1.524 0.020
AND C14 C15 single 1.524 0.020
AND H14 C14 single 1.099 0.020
AND C15 C16 single 1.524 0.020
AND H151 C15 single 1.092 0.020
AND H152 C15 single 1.092 0.020
AND C16 C17 single 1.510 0.020
AND H161 C16 single 1.092 0.020
AND H162 C16 single 1.092 0.020
AND C17 O17 double 1.220 0.020
AND H181 C18 single 1.059 0.020
AND H182 C18 single 1.059 0.020
AND H183 C18 single 1.059 0.020
AND H191 C19 single 1.059 0.020
AND H192 C19 single 1.059 0.020
AND H193 C19 single 1.059 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
AND O17 C17 C16 120.500 3.000
AND O17 C17 C13 120.500 3.000
AND C16 C17 C13 120.000 3.000
AND C17 C16 H161 109.470 3.000
AND C17 C16 H162 109.470 3.000
AND C17 C16 C15 109.470 3.000
AND H161 C16 H162 107.900 3.000
AND H161 C16 C15 109.470 3.000
AND H162 C16 C15 109.470 3.000
AND C16 C15 H151 109.470 3.000
AND C16 C15 H152 109.470 3.000
AND C16 C15 C14 111.000 3.000
AND H151 C15 H152 107.900 3.000
AND H151 C15 C14 109.470 3.000
AND H152 C15 C14 109.470 3.000
AND C15 C14 H14 108.340 3.000
AND C15 C14 C8 111.000 3.000
AND C15 C14 C13 111.000 3.000
AND H14 C14 C8 108.340 3.000
AND H14 C14 C13 108.340 3.000
AND C8 C14 C13 111.000 3.000
AND C14 C8 H8 108.340 3.000
AND C14 C8 C7 111.000 3.000
AND C14 C8 C9 111.000 3.000
AND H8 C8 C7 108.340 3.000
AND H8 C8 C9 108.340 3.000
AND C7 C8 C9 111.000 3.000
AND C8 C7 H71 109.470 3.000
AND C8 C7 H72 109.470 3.000
AND C8 C7 C6 109.470 3.000
AND H71 C7 H72 107.900 3.000
AND H71 C7 C6 109.470 3.000
AND H72 C7 C6 109.470 3.000
AND C7 C6 H6 120.000 3.000
AND C7 C6 C5 120.500 3.000
AND H6 C6 C5 120.000 3.000
AND C17 C13 C18 109.470 3.000
AND C17 C13 C12 109.470 3.000
AND C17 C13 C14 109.470 3.000
AND C18 C13 C12 111.000 3.000
AND C18 C13 C14 111.000 3.000
AND C12 C13 C14 111.000 3.000
AND C13 C18 H183 109.470 3.000
AND C13 C18 H182 109.470 3.000
AND C13 C18 H181 109.470 3.000
AND H183 C18 H182 109.470 3.000
AND H183 C18 H181 109.470 3.000
AND H182 C18 H181 109.470 3.000
AND C13 C12 H121 109.470 3.000
AND C13 C12 H122 109.470 3.000
AND C13 C12 C11 111.000 3.000
AND H121 C12 H122 107.900 3.000
AND H121 C12 C11 109.470 3.000
AND H122 C12 C11 109.470 3.000
AND C12 C11 H111 109.470 3.000
AND C12 C11 H112 109.470 3.000
AND C12 C11 C9 111.000 3.000
AND H111 C11 H112 107.900 3.000
AND H111 C11 C9 109.470 3.000
AND H112 C11 C9 109.470 3.000
AND C11 C9 H9 108.340 3.000
AND C11 C9 C10 111.000 3.000
AND C11 C9 C8 111.000 3.000
AND H9 C9 C10 108.340 3.000
AND H9 C9 C8 108.340 3.000
AND C10 C9 C8 111.000 3.000
AND C9 C10 C1 111.000 3.000
AND C9 C10 C19 111.000 3.000
AND C9 C10 C5 109.470 3.000
AND C1 C10 C19 111.000 3.000
AND C1 C10 C5 109.470 3.000
AND C19 C10 C5 109.470 3.000
AND C10 C1 H12 109.470 3.000
AND C10 C1 H11 109.470 3.000
AND C10 C1 C2 111.000 3.000
AND H12 C1 H11 107.900 3.000
AND H12 C1 C2 109.470 3.000
AND H11 C1 C2 109.470 3.000
AND C10 C19 H193 109.470 3.000
AND C10 C19 H192 109.470 3.000
AND C10 C19 H191 109.470 3.000
AND H193 C19 H192 109.470 3.000
AND H193 C19 H191 109.470 3.000
AND H192 C19 H191 109.470 3.000
AND C10 C5 C4 120.000 3.000
AND C10 C5 C6 120.000 3.000
AND C4 C5 C6 120.000 3.000
AND C5 C4 H41 109.470 3.000
AND C5 C4 H42 109.470 3.000
AND C5 C4 C3 109.470 3.000
AND H41 C4 H42 107.900 3.000
AND H41 C4 C3 109.470 3.000
AND H42 C4 C3 109.470 3.000
AND C4 C3 H3 108.340 3.000
AND C4 C3 O3 109.470 3.000
AND C4 C3 C2 109.470 3.000
AND H3 C3 O3 109.470 3.000
AND H3 C3 C2 108.340 3.000
AND O3 C3 C2 109.470 3.000
AND C3 O3 HO3 109.470 3.000
AND C3 C2 H22 109.470 3.000
AND C3 C2 H21 109.470 3.000
AND C3 C2 C1 111.000 3.000
AND H22 C2 H21 107.900 3.000
AND H22 C2 C1 109.470 3.000
AND H21 C2 C1 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
AND var_1 O17 C17 C16 C15 180.000 20.000 3
AND var_2 C17 C16 C15 C14 30.000 20.000 3
AND var_3 C16 C15 C14 C8 -150.000 20.000 3
AND var_4 C15 C14 C8 C7 -60.000 20.000 3
AND var_5 C14 C8 C9 C11 -60.000 20.000 3
AND var_6 C14 C8 C7 C6 180.000 20.000 3
AND var_7 C8 C7 C6 C5 30.000 20.000 1
AND var_8 O17 C17 C13 C12 30.000 20.000 1
AND var_9 C17 C13 C14 C15 30.000 20.000 1
AND var_10 C17 C13 C18 H181 -174.381 20.000 1
AND var_11 C17 C13 C12 C11 180.000 20.000 1
AND var_12 C13 C12 C11 C9 -60.000 20.000 3
AND var_13 C12 C11 C9 C10 180.000 20.000 3
AND var_14 C11 C9 C10 C5 -150.000 20.000 1
AND var_15 C9 C10 C1 C2 180.000 20.000 1
AND var_16 C10 C1 C2 C3 -60.000 20.000 3
AND var_17 C9 C10 C19 H191 178.508 20.000 1
AND var_18 C9 C10 C5 C4 180.000 20.000 1
AND var_19 C10 C5 C6 C7 0.000 20.000 1
AND var_20 C10 C5 C4 C3 60.000 20.000 3
AND var_21 C5 C4 C3 C2 -60.000 20.000 3
AND var_22 C4 C3 O3 HO3 -59.976 20.000 1
AND var_23 C4 C3 C2 C1 60.000 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
AND chir_01 C3 C2 O3 C4 positiv
AND chir_02 C8 C7 C9 C14 positiv
AND chir_03 C9 C8 C10 C11 negativ
AND chir_04 C10 C1 C5 C9 negativ
AND chir_05 C13 C12 C14 C17 negativ
AND chir_06 C14 C8 C13 C15 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
AND plan-1 C5 0.020
AND plan-1 C4 0.020
AND plan-1 C6 0.020
AND plan-1 C10 0.020
AND plan-1 H6 0.020
AND plan-2 C6 0.020
AND plan-2 C5 0.020
AND plan-2 C7 0.020
AND plan-2 H6 0.020
AND plan-3 C17 0.020
AND plan-3 C13 0.020
AND plan-3 C16 0.020
AND plan-3 O17 0.020
# ------------------------------------------------------
|
