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
|
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
SC0 SC0 '(6E,11E)-HEPTADECA-6,11-DIENE-9,9-DI' non-polymer 59 25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SC0
#
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
SC0 OAD O O 0.000 0.000 0.000 0.000
SC0 PAY P P 0.000 -1.244 -0.577 -0.555
SC0 OAG O OH1 0.000 -0.875 -1.674 -1.674
SC0 HAG H H 0.000 -0.367 -1.416 -2.456
SC0 OAH O OH1 0.000 -2.126 0.593 -1.224
SC0 HAH H H 0.000 -2.976 0.383 -1.635
SC0 CAW C CT 0.000 -2.197 -1.369 0.781
SC0 PAX P P 0.000 -2.489 -0.162 2.116
SC0 OAC O O 0.000 -3.142 1.043 1.560
SC0 OAF O OH1 0.000 -1.081 0.250 2.783
SC0 HAF H H 0.000 -0.525 -0.425 3.195
SC0 OAE O OH1 0.000 -3.440 -0.820 3.236
SC0 HAE H H 0.000 -3.692 -0.309 4.017
SC0 CAR C CH2 0.000 -3.540 -1.855 0.231
SC0 HAR1 H H 0.000 -4.110 -2.330 1.032
SC0 HAR2 H H 0.000 -3.365 -2.578 -0.568
SC0 CAL C C1 0.000 -4.315 -0.681 -0.311
SC0 HAL H H 0.000 -4.510 0.172 0.316
SC0 CAJ C C1 0.000 -4.751 -0.699 -1.547
SC0 HAJ H H 0.000 -4.556 -1.553 -2.174
SC0 CAP C CH2 0.000 -5.526 0.474 -2.089
SC0 HAP1 H H 0.000 -5.548 1.271 -1.343
SC0 HAP2 H H 0.000 -6.547 0.161 -2.316
SC0 CAV C CH2 0.000 -4.852 0.984 -3.365
SC0 HAV1 H H 0.000 -4.830 0.185 -4.109
SC0 HAV2 H H 0.000 -3.831 1.296 -3.136
SC0 CAT C CH2 0.000 -5.639 2.175 -3.915
SC0 HAT1 H H 0.000 -5.661 2.973 -3.170
SC0 HAT2 H H 0.000 -6.660 1.863 -4.142
SC0 CAN C CH2 0.000 -4.965 2.686 -5.191
SC0 HAN1 H H 0.000 -4.944 1.887 -5.935
SC0 HAN2 H H 0.000 -3.943 2.997 -4.963
SC0 CAB C CH3 0.000 -5.751 3.877 -5.741
SC0 HAB3 H H 0.000 -5.774 4.653 -5.019
SC0 HAB2 H H 0.000 -5.287 4.234 -6.625
SC0 HAB1 H H 0.000 -6.744 3.577 -5.964
SC0 CAQ C CH2 0.000 -1.410 -2.560 1.332
SC0 HAQ1 H H 0.000 -1.237 -3.282 0.532
SC0 HAQ2 H H 0.000 -1.982 -3.035 2.132
SC0 CAK C C1 0.000 -0.088 -2.080 1.874
SC0 HAK H H 0.000 0.577 -1.513 1.245
SC0 CAI C C1 0.000 0.251 -2.354 3.109
SC0 HAI H H 0.000 -0.415 -2.920 3.738
SC0 CAO C CH2 0.000 1.574 -1.876 3.650
SC0 HAO1 H H 0.000 2.068 -1.250 2.904
SC0 HAO2 H H 0.000 2.206 -2.736 3.878
SC0 CAU C CH2 0.000 1.339 -1.062 4.925
SC0 HAU1 H H 0.000 0.844 -1.688 5.670
SC0 HAU2 H H 0.000 0.705 -0.202 4.696
SC0 CAS C CH2 0.000 2.681 -0.576 5.475
SC0 HAS1 H H 0.000 3.175 0.050 4.728
SC0 HAS2 H H 0.000 3.314 -1.436 5.702
SC0 CAM C CH2 0.000 2.447 0.237 6.749
SC0 HAM1 H H 0.000 1.953 -0.390 7.494
SC0 HAM2 H H 0.000 1.812 1.096 6.520
SC0 CAA C CH3 0.000 3.788 0.724 7.298
SC0 HAA3 H H 0.000 3.628 1.289 8.181
SC0 HAA2 H H 0.000 4.405 -0.109 7.522
SC0 HAA1 H H 0.000 4.270 1.332 6.576
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
SC0 OAD n/a PAY START
SC0 PAY OAD CAW .
SC0 OAG PAY HAG .
SC0 HAG OAG . .
SC0 OAH PAY HAH .
SC0 HAH OAH . .
SC0 CAW PAY CAQ .
SC0 PAX CAW OAE .
SC0 OAC PAX . .
SC0 OAF PAX HAF .
SC0 HAF OAF . .
SC0 OAE PAX HAE .
SC0 HAE OAE . .
SC0 CAR CAW CAL .
SC0 HAR1 CAR . .
SC0 HAR2 CAR . .
SC0 CAL CAR CAJ .
SC0 HAL CAL . .
SC0 CAJ CAL CAP .
SC0 HAJ CAJ . .
SC0 CAP CAJ CAV .
SC0 HAP1 CAP . .
SC0 HAP2 CAP . .
SC0 CAV CAP CAT .
SC0 HAV1 CAV . .
SC0 HAV2 CAV . .
SC0 CAT CAV CAN .
SC0 HAT1 CAT . .
SC0 HAT2 CAT . .
SC0 CAN CAT CAB .
SC0 HAN1 CAN . .
SC0 HAN2 CAN . .
SC0 CAB CAN HAB1 .
SC0 HAB3 CAB . .
SC0 HAB2 CAB . .
SC0 HAB1 CAB . .
SC0 CAQ CAW CAK .
SC0 HAQ1 CAQ . .
SC0 HAQ2 CAQ . .
SC0 CAK CAQ CAI .
SC0 HAK CAK . .
SC0 CAI CAK CAO .
SC0 HAI CAI . .
SC0 CAO CAI CAU .
SC0 HAO1 CAO . .
SC0 HAO2 CAO . .
SC0 CAU CAO CAS .
SC0 HAU1 CAU . .
SC0 HAU2 CAU . .
SC0 CAS CAU CAM .
SC0 HAS1 CAS . .
SC0 HAS2 CAS . .
SC0 CAM CAS CAA .
SC0 HAM1 CAM . .
SC0 HAM2 CAM . .
SC0 CAA CAM HAA1 .
SC0 HAA3 CAA . .
SC0 HAA2 CAA . .
SC0 HAA1 CAA . END
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
SC0 CAA CAM single 1.513 0.020
SC0 HAA1 CAA single 1.059 0.020
SC0 HAA2 CAA single 1.059 0.020
SC0 HAA3 CAA single 1.059 0.020
SC0 CAM CAS single 1.524 0.020
SC0 HAM1 CAM single 1.092 0.020
SC0 HAM2 CAM single 1.092 0.020
SC0 CAS CAU single 1.524 0.020
SC0 HAS1 CAS single 1.092 0.020
SC0 HAS2 CAS single 1.092 0.020
SC0 CAU CAO single 1.524 0.020
SC0 HAU1 CAU single 1.092 0.020
SC0 HAU2 CAU single 1.092 0.020
SC0 CAO CAI single 1.510 0.020
SC0 HAO1 CAO single 1.092 0.020
SC0 HAO2 CAO single 1.092 0.020
SC0 CAI CAK double 1.330 0.020
SC0 HAI CAI single 1.077 0.020
SC0 CAK CAQ single 1.510 0.020
SC0 HAK CAK single 1.077 0.020
SC0 CAQ CAW single 1.524 0.020
SC0 HAQ1 CAQ single 1.092 0.020
SC0 HAQ2 CAQ single 1.092 0.020
SC0 CAR CAW single 1.524 0.020
SC0 PAX CAW single 1.812 0.020
SC0 CAW PAY single 1.812 0.020
SC0 OAE PAX single 1.610 0.020
SC0 OAF PAX single 1.610 0.020
SC0 OAC PAX double 1.480 0.020
SC0 HAE OAE single 0.967 0.020
SC0 HAF OAF single 0.967 0.020
SC0 OAG PAY single 1.610 0.020
SC0 OAH PAY single 1.610 0.020
SC0 PAY OAD double 1.480 0.020
SC0 HAG OAG single 0.967 0.020
SC0 HAH OAH single 0.967 0.020
SC0 CAL CAR single 1.510 0.020
SC0 HAR1 CAR single 1.092 0.020
SC0 HAR2 CAR single 1.092 0.020
SC0 CAJ CAL double 1.330 0.020
SC0 HAL CAL single 1.077 0.020
SC0 CAP CAJ single 1.510 0.020
SC0 HAJ CAJ single 1.077 0.020
SC0 CAV CAP single 1.524 0.020
SC0 HAP1 CAP single 1.092 0.020
SC0 HAP2 CAP single 1.092 0.020
SC0 CAT CAV single 1.524 0.020
SC0 HAV1 CAV single 1.092 0.020
SC0 HAV2 CAV single 1.092 0.020
SC0 CAN CAT single 1.524 0.020
SC0 HAT1 CAT single 1.092 0.020
SC0 HAT2 CAT single 1.092 0.020
SC0 CAB CAN single 1.513 0.020
SC0 HAN1 CAN single 1.092 0.020
SC0 HAN2 CAN single 1.092 0.020
SC0 HAB1 CAB single 1.059 0.020
SC0 HAB2 CAB single 1.059 0.020
SC0 HAB3 CAB 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
SC0 OAD PAY OAG 109.500 3.000
SC0 OAD PAY OAH 109.500 3.000
SC0 OAD PAY CAW 109.500 3.000
SC0 OAG PAY OAH 109.500 3.000
SC0 OAG PAY CAW 109.500 3.000
SC0 OAH PAY CAW 109.500 3.000
SC0 PAY OAG HAG 120.000 3.000
SC0 PAY OAH HAH 120.000 3.000
SC0 PAY CAW CAR 109.500 3.000
SC0 PAY CAW PAX 109.500 3.000
SC0 PAY CAW CAQ 109.500 3.000
SC0 CAR CAW PAX 109.500 3.000
SC0 CAR CAW CAQ 111.000 3.000
SC0 PAX CAW CAQ 109.500 3.000
SC0 CAW CAR HAR1 109.470 3.000
SC0 CAW CAR HAR2 109.470 3.000
SC0 CAW CAR CAL 109.470 3.000
SC0 HAR1 CAR HAR2 107.900 3.000
SC0 HAR1 CAR CAL 109.470 3.000
SC0 HAR2 CAR CAL 109.470 3.000
SC0 CAR CAL HAL 120.000 3.000
SC0 CAR CAL CAJ 120.000 3.000
SC0 HAL CAL CAJ 120.000 3.000
SC0 CAL CAJ HAJ 120.000 3.000
SC0 CAL CAJ CAP 120.000 3.000
SC0 HAJ CAJ CAP 120.000 3.000
SC0 CAJ CAP HAP1 109.470 3.000
SC0 CAJ CAP HAP2 109.470 3.000
SC0 CAJ CAP CAV 109.470 3.000
SC0 HAP1 CAP HAP2 107.900 3.000
SC0 HAP1 CAP CAV 109.470 3.000
SC0 HAP2 CAP CAV 109.470 3.000
SC0 CAP CAV HAV1 109.470 3.000
SC0 CAP CAV HAV2 109.470 3.000
SC0 CAP CAV CAT 111.000 3.000
SC0 HAV1 CAV HAV2 107.900 3.000
SC0 HAV1 CAV CAT 109.470 3.000
SC0 HAV2 CAV CAT 109.470 3.000
SC0 CAV CAT HAT1 109.470 3.000
SC0 CAV CAT HAT2 109.470 3.000
SC0 CAV CAT CAN 111.000 3.000
SC0 HAT1 CAT HAT2 107.900 3.000
SC0 HAT1 CAT CAN 109.470 3.000
SC0 HAT2 CAT CAN 109.470 3.000
SC0 CAT CAN HAN1 109.470 3.000
SC0 CAT CAN HAN2 109.470 3.000
SC0 CAT CAN CAB 111.000 3.000
SC0 HAN1 CAN HAN2 107.900 3.000
SC0 HAN1 CAN CAB 109.470 3.000
SC0 HAN2 CAN CAB 109.470 3.000
SC0 CAN CAB HAB3 109.470 3.000
SC0 CAN CAB HAB2 109.470 3.000
SC0 CAN CAB HAB1 109.470 3.000
SC0 HAB3 CAB HAB2 109.470 3.000
SC0 HAB3 CAB HAB1 109.470 3.000
SC0 HAB2 CAB HAB1 109.470 3.000
SC0 CAW PAX OAC 109.500 3.000
SC0 CAW PAX OAF 109.500 3.000
SC0 CAW PAX OAE 109.500 3.000
SC0 OAC PAX OAF 109.500 3.000
SC0 OAC PAX OAE 109.500 3.000
SC0 OAF PAX OAE 109.500 3.000
SC0 PAX OAF HAF 120.000 3.000
SC0 PAX OAE HAE 120.000 3.000
SC0 CAW CAQ HAQ1 109.470 3.000
SC0 CAW CAQ HAQ2 109.470 3.000
SC0 CAW CAQ CAK 109.470 3.000
SC0 HAQ1 CAQ HAQ2 107.900 3.000
SC0 HAQ1 CAQ CAK 109.470 3.000
SC0 HAQ2 CAQ CAK 109.470 3.000
SC0 CAQ CAK HAK 120.000 3.000
SC0 CAQ CAK CAI 120.000 3.000
SC0 HAK CAK CAI 120.000 3.000
SC0 CAK CAI HAI 120.000 3.000
SC0 CAK CAI CAO 120.000 3.000
SC0 HAI CAI CAO 120.000 3.000
SC0 CAI CAO HAO1 109.470 3.000
SC0 CAI CAO HAO2 109.470 3.000
SC0 CAI CAO CAU 109.470 3.000
SC0 HAO1 CAO HAO2 107.900 3.000
SC0 HAO1 CAO CAU 109.470 3.000
SC0 HAO2 CAO CAU 109.470 3.000
SC0 CAO CAU HAU1 109.470 3.000
SC0 CAO CAU HAU2 109.470 3.000
SC0 CAO CAU CAS 111.000 3.000
SC0 HAU1 CAU HAU2 107.900 3.000
SC0 HAU1 CAU CAS 109.470 3.000
SC0 HAU2 CAU CAS 109.470 3.000
SC0 CAU CAS HAS1 109.470 3.000
SC0 CAU CAS HAS2 109.470 3.000
SC0 CAU CAS CAM 111.000 3.000
SC0 HAS1 CAS HAS2 107.900 3.000
SC0 HAS1 CAS CAM 109.470 3.000
SC0 HAS2 CAS CAM 109.470 3.000
SC0 CAS CAM HAM1 109.470 3.000
SC0 CAS CAM HAM2 109.470 3.000
SC0 CAS CAM CAA 111.000 3.000
SC0 HAM1 CAM HAM2 107.900 3.000
SC0 HAM1 CAM CAA 109.470 3.000
SC0 HAM2 CAM CAA 109.470 3.000
SC0 CAM CAA HAA3 109.470 3.000
SC0 CAM CAA HAA2 109.470 3.000
SC0 CAM CAA HAA1 109.470 3.000
SC0 HAA3 CAA HAA2 109.470 3.000
SC0 HAA3 CAA HAA1 109.470 3.000
SC0 HAA2 CAA HAA1 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
SC0 var_1 OAD PAY OAG HAG -59.944 20.000 1
SC0 var_2 OAD PAY OAH HAH 179.966 20.000 1
SC0 var_3 OAD PAY CAW CAQ -65.010 20.000 1
SC0 var_4 PAY CAW CAR CAL -59.992 20.000 1
SC0 var_5 CAW CAR CAL CAJ 125.017 20.000 1
SC0 CONST_1 CAR CAL CAJ CAP 180.000 0.000 0
SC0 var_6 CAL CAJ CAP CAV 124.979 20.000 1
SC0 var_7 CAJ CAP CAV CAT 179.991 20.000 3
SC0 var_8 CAP CAV CAT CAN 180.000 20.000 3
SC0 var_9 CAV CAT CAN CAB -179.975 20.000 3
SC0 var_10 CAT CAN CAB HAB1 -60.050 20.000 3
SC0 var_11 PAY CAW PAX OAE 175.028 20.000 1
SC0 var_12 CAW PAX OAF HAF -60.013 20.000 1
SC0 var_13 CAW PAX OAE HAE 179.968 20.000 1
SC0 var_14 PAY CAW CAQ CAK 60.018 20.000 1
SC0 var_15 CAW CAQ CAK CAI 125.037 20.000 1
SC0 CONST_2 CAQ CAK CAI CAO 179.939 0.000 0
SC0 var_16 CAK CAI CAO CAU 124.961 20.000 1
SC0 var_17 CAI CAO CAU CAS -179.977 20.000 3
SC0 var_18 CAO CAU CAS CAM -179.973 20.000 3
SC0 var_19 CAU CAS CAM CAA -179.978 20.000 3
SC0 var_20 CAS CAM CAA HAA1 59.928 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
SC0 chir_01 CAW CAQ PAX PAY 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
SC0 plan-1 CAI 0.020
SC0 plan-1 CAO 0.020
SC0 plan-1 CAK 0.020
SC0 plan-1 HAI 0.020
SC0 plan-1 CAQ 0.020
SC0 plan-1 HAK 0.020
SC0 plan-2 CAL 0.020
SC0 plan-2 CAR 0.020
SC0 plan-2 CAJ 0.020
SC0 plan-2 HAL 0.020
SC0 plan-2 CAP 0.020
SC0 plan-2 HAJ 0.020
# ------------------------------------------------------
|
