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
|
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
PFP PFP '2-[5,6-BIS-(4-METHOXY-PHENYL)-FURO[2' non-polymer 50 29 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PFP
#
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
PFP OAC O OH1 0.000 0.000 0.000 0.000
PFP HAC H H 0.000 0.676 0.187 0.665
PFP CAM C CH2 0.000 -0.105 1.108 -0.894
PFP HAM1 H H 0.000 0.856 1.271 -1.386
PFP HAM2 H H 0.000 -0.382 2.003 -0.333
PFP CAN C CH2 0.000 -1.174 0.814 -1.948
PFP HAN1 H H 0.000 -0.895 -0.079 -2.509
PFP HAN2 H H 0.000 -1.254 1.662 -2.631
PFP NAQ N NH1 0.000 -2.464 0.594 -1.287
PFP HAQ H H 0.000 -2.532 0.651 -0.281
PFP CAY C CR6 0.000 -3.588 0.309 -2.041
PFP NAO N NRD6 0.000 -3.517 0.232 -3.368
PFP CAL C CR16 0.000 -4.590 -0.041 -4.087
PFP HAL H H 0.000 -4.492 -0.096 -5.164
PFP NAP N NRD6 0.000 -5.774 -0.247 -3.552
PFP CBB C CR56 0.000 -5.944 -0.190 -2.233
PFP CBC C CR56 0.000 -4.829 0.097 -1.427
PFP OAT O O2 0.000 -7.004 -0.352 -1.423
PFP CAZ C CR5 0.000 -6.658 -0.190 -0.129
PFP CAW C CR6 0.000 -7.578 -0.300 1.018
PFP CAI C CR16 0.000 -7.215 -1.050 2.139
PFP HAI H H 0.000 -6.257 -1.554 2.167
PFP CAE C CR16 0.000 -8.077 -1.146 3.210
PFP HAE H H 0.000 -7.793 -1.722 4.082
PFP CAU C CR6 0.000 -9.309 -0.508 3.173
PFP OAR O O2 0.000 -10.157 -0.609 4.228
PFP CAA C CH3 0.000 -9.509 -1.429 5.201
PFP HAA3 H H 0.000 -9.312 -2.383 4.785
PFP HAA2 H H 0.000 -8.597 -0.977 5.494
PFP HAA1 H H 0.000 -10.137 -1.536 6.047
PFP CAD C CR16 0.000 -9.674 0.239 2.060
PFP HAD H H 0.000 -10.635 0.740 2.037
PFP CAH C CR16 0.000 -8.817 0.345 0.987
PFP HAH H H 0.000 -9.104 0.928 0.120
PFP CBA C CR5 0.000 -5.323 0.097 -0.044
PFP CAX C CR6 0.000 -4.540 0.354 1.184
PFP CAK C CR16 0.000 -4.779 1.502 1.939
PFP HAK H H 0.000 -5.540 2.208 1.626
PFP CAG C CR16 0.000 -4.048 1.738 3.082
PFP HAG H H 0.000 -4.234 2.630 3.669
PFP CAJ C CR16 0.000 -3.563 -0.553 1.593
PFP HAJ H H 0.000 -3.379 -1.449 1.014
PFP CAF C CR16 0.000 -2.831 -0.307 2.735
PFP HAF H H 0.000 -2.067 -1.008 3.049
PFP CAV C CR6 0.000 -3.073 0.836 3.484
PFP OAS O O2 0.000 -2.353 1.072 4.613
PFP CAB C CH3 0.000 -1.443 -0.019 4.758
PFP HAB3 H H 0.000 -1.987 -0.924 4.842
PFP HAB2 H H 0.000 -0.809 -0.066 3.911
PFP HAB1 H H 0.000 -0.858 0.123 5.630
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
PFP OAC n/a CAM START
PFP HAC OAC . .
PFP CAM OAC CAN .
PFP HAM1 CAM . .
PFP HAM2 CAM . .
PFP CAN CAM NAQ .
PFP HAN1 CAN . .
PFP HAN2 CAN . .
PFP NAQ CAN CAY .
PFP HAQ NAQ . .
PFP CAY NAQ NAO .
PFP NAO CAY CAL .
PFP CAL NAO NAP .
PFP HAL CAL . .
PFP NAP CAL CBB .
PFP CBB NAP OAT .
PFP CBC CBB . .
PFP OAT CBB CAZ .
PFP CAZ OAT CBA .
PFP CAW CAZ CAI .
PFP CAI CAW CAE .
PFP HAI CAI . .
PFP CAE CAI CAU .
PFP HAE CAE . .
PFP CAU CAE CAD .
PFP OAR CAU CAA .
PFP CAA OAR HAA1 .
PFP HAA3 CAA . .
PFP HAA2 CAA . .
PFP HAA1 CAA . .
PFP CAD CAU CAH .
PFP HAD CAD . .
PFP CAH CAD HAH .
PFP HAH CAH . .
PFP CBA CAZ CAX .
PFP CAX CBA CAJ .
PFP CAK CAX CAG .
PFP HAK CAK . .
PFP CAG CAK HAG .
PFP HAG CAG . .
PFP CAJ CAX CAF .
PFP HAJ CAJ . .
PFP CAF CAJ CAV .
PFP HAF CAF . .
PFP CAV CAF OAS .
PFP OAS CAV CAB .
PFP CAB OAS HAB1 .
PFP HAB3 CAB . .
PFP HAB2 CAB . .
PFP HAB1 CAB . END
PFP CAV CAG . ADD
PFP CBA CBC . ADD
PFP CBC CAY . ADD
PFP CAW CAH . 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
PFP CAB OAS single 1.426 0.020
PFP HAB1 CAB single 1.059 0.020
PFP HAB2 CAB single 1.059 0.020
PFP HAB3 CAB single 1.059 0.020
PFP OAS CAV single 1.370 0.020
PFP CAV CAG double 1.390 0.020
PFP CAV CAF single 1.390 0.020
PFP CAG CAK single 1.390 0.020
PFP HAG CAG single 1.083 0.020
PFP CAK CAX double 1.390 0.020
PFP HAK CAK single 1.083 0.020
PFP CAF CAJ double 1.390 0.020
PFP HAF CAF single 1.083 0.020
PFP CAJ CAX single 1.390 0.020
PFP HAJ CAJ single 1.083 0.020
PFP CAX CBA single 1.490 0.020
PFP CBA CBC single 1.490 0.020
PFP CBA CAZ double 1.490 0.020
PFP CBC CAY double 1.490 0.020
PFP CBC CBB single 1.490 0.020
PFP CAY NAQ single 1.350 0.020
PFP NAO CAY single 1.350 0.020
PFP NAQ CAN single 1.450 0.020
PFP HAQ NAQ single 1.010 0.020
PFP CAN CAM single 1.524 0.020
PFP HAN1 CAN single 1.092 0.020
PFP HAN2 CAN single 1.092 0.020
PFP CAM OAC single 1.432 0.020
PFP HAM1 CAM single 1.092 0.020
PFP HAM2 CAM single 1.092 0.020
PFP HAC OAC single 0.967 0.020
PFP CAL NAO double 1.337 0.020
PFP NAP CAL single 1.337 0.020
PFP HAL CAL single 1.083 0.020
PFP CBB NAP double 1.355 0.020
PFP OAT CBB single 1.329 0.020
PFP CAZ OAT single 1.370 0.020
PFP CAW CAZ single 1.490 0.020
PFP CAW CAH double 1.390 0.020
PFP CAI CAW single 1.390 0.020
PFP CAH CAD single 1.390 0.020
PFP HAH CAH single 1.083 0.020
PFP CAD CAU double 1.390 0.020
PFP HAD CAD single 1.083 0.020
PFP OAR CAU single 1.370 0.020
PFP CAU CAE single 1.390 0.020
PFP CAA OAR single 1.426 0.020
PFP HAA1 CAA single 1.059 0.020
PFP HAA2 CAA single 1.059 0.020
PFP HAA3 CAA single 1.059 0.020
PFP CAE CAI double 1.390 0.020
PFP HAE CAE single 1.083 0.020
PFP HAI CAI single 1.083 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
PFP HAC OAC CAM 109.470 3.000
PFP OAC CAM HAM1 109.470 3.000
PFP OAC CAM HAM2 109.470 3.000
PFP OAC CAM CAN 109.470 3.000
PFP HAM1 CAM HAM2 107.900 3.000
PFP HAM1 CAM CAN 109.470 3.000
PFP HAM2 CAM CAN 109.470 3.000
PFP CAM CAN HAN1 109.470 3.000
PFP CAM CAN HAN2 109.470 3.000
PFP CAM CAN NAQ 112.000 3.000
PFP HAN1 CAN HAN2 107.900 3.000
PFP HAN1 CAN NAQ 109.470 3.000
PFP HAN2 CAN NAQ 109.470 3.000
PFP CAN NAQ HAQ 118.500 3.000
PFP CAN NAQ CAY 120.000 3.000
PFP HAQ NAQ CAY 120.000 3.000
PFP NAQ CAY NAO 120.000 3.000
PFP NAQ CAY CBC 120.000 3.000
PFP NAO CAY CBC 120.000 3.000
PFP CAY NAO CAL 120.000 3.000
PFP NAO CAL HAL 120.000 3.000
PFP NAO CAL NAP 120.000 3.000
PFP HAL CAL NAP 120.000 3.000
PFP CAL NAP CBB 120.000 3.000
PFP NAP CBB CBC 120.000 3.000
PFP NAP CBB OAT 120.000 3.000
PFP CBC CBB OAT 120.000 3.000
PFP CBB CBC CBA 108.000 3.000
PFP CBB CBC CAY 120.000 3.000
PFP CBA CBC CAY 132.000 3.000
PFP CBB OAT CAZ 120.000 3.000
PFP OAT CAZ CAW 126.000 3.000
PFP OAT CAZ CBA 108.000 3.000
PFP CAW CAZ CBA 126.000 3.000
PFP CAZ CAW CAI 120.000 3.000
PFP CAZ CAW CAH 120.000 3.000
PFP CAI CAW CAH 120.000 3.000
PFP CAW CAI HAI 120.000 3.000
PFP CAW CAI CAE 120.000 3.000
PFP HAI CAI CAE 120.000 3.000
PFP CAI CAE HAE 120.000 3.000
PFP CAI CAE CAU 120.000 3.000
PFP HAE CAE CAU 120.000 3.000
PFP CAE CAU OAR 120.000 3.000
PFP CAE CAU CAD 120.000 3.000
PFP OAR CAU CAD 120.000 3.000
PFP CAU OAR CAA 120.000 3.000
PFP OAR CAA HAA3 109.470 3.000
PFP OAR CAA HAA2 109.470 3.000
PFP OAR CAA HAA1 109.470 3.000
PFP HAA3 CAA HAA2 109.470 3.000
PFP HAA3 CAA HAA1 109.470 3.000
PFP HAA2 CAA HAA1 109.470 3.000
PFP CAU CAD HAD 120.000 3.000
PFP CAU CAD CAH 120.000 3.000
PFP HAD CAD CAH 120.000 3.000
PFP CAD CAH HAH 120.000 3.000
PFP CAD CAH CAW 120.000 3.000
PFP HAH CAH CAW 120.000 3.000
PFP CAZ CBA CAX 126.000 3.000
PFP CAZ CBA CBC 108.000 3.000
PFP CAX CBA CBC 126.000 3.000
PFP CBA CAX CAK 120.000 3.000
PFP CBA CAX CAJ 120.000 3.000
PFP CAK CAX CAJ 120.000 3.000
PFP CAX CAK HAK 120.000 3.000
PFP CAX CAK CAG 120.000 3.000
PFP HAK CAK CAG 120.000 3.000
PFP CAK CAG HAG 120.000 3.000
PFP CAK CAG CAV 120.000 3.000
PFP HAG CAG CAV 120.000 3.000
PFP CAX CAJ HAJ 120.000 3.000
PFP CAX CAJ CAF 120.000 3.000
PFP HAJ CAJ CAF 120.000 3.000
PFP CAJ CAF HAF 120.000 3.000
PFP CAJ CAF CAV 120.000 3.000
PFP HAF CAF CAV 120.000 3.000
PFP CAF CAV OAS 120.000 3.000
PFP CAF CAV CAG 120.000 3.000
PFP OAS CAV CAG 120.000 3.000
PFP CAV OAS CAB 120.000 3.000
PFP OAS CAB HAB3 109.470 3.000
PFP OAS CAB HAB2 109.470 3.000
PFP OAS CAB HAB1 109.470 3.000
PFP HAB3 CAB HAB2 109.470 3.000
PFP HAB3 CAB HAB1 109.470 3.000
PFP HAB2 CAB HAB1 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
PFP var_1 HAC OAC CAM CAN 179.979 20.000 1
PFP var_2 OAC CAM CAN NAQ 59.944 20.000 3
PFP var_3 CAM CAN NAQ CAY -179.984 20.000 3
PFP var_4 CAN NAQ CAY NAO -0.036 20.000 1
PFP CONST_1 NAQ CAY NAO CAL 180.000 0.000 0
PFP CONST_2 CAY NAO CAL NAP 0.000 0.000 0
PFP CONST_3 NAO CAL NAP CBB 0.000 0.000 0
PFP CONST_4 CAL NAP CBB OAT 180.000 0.000 0
PFP CONST_5 NAP CBB CBC CBA 180.000 0.000 0
PFP CONST_6 CBB CBC CAY NAQ 180.000 0.000 0
PFP CONST_7 NAP CBB OAT CAZ 180.000 0.000 0
PFP CONST_8 CBB OAT CAZ CBA 0.000 0.000 0
PFP var_5 OAT CAZ CAW CAI 133.075 20.000 1
PFP CONST_9 CAZ CAW CAH CAD 180.000 0.000 0
PFP CONST_10 CAZ CAW CAI CAE 180.000 0.000 0
PFP CONST_11 CAW CAI CAE CAU 0.000 0.000 0
PFP CONST_12 CAI CAE CAU CAD 0.000 0.000 0
PFP var_6 CAE CAU OAR CAA -0.229 20.000 1
PFP var_7 CAU OAR CAA HAA1 179.981 20.000 1
PFP CONST_13 CAE CAU CAD CAH 0.000 0.000 0
PFP CONST_14 CAU CAD CAH CAW 0.000 0.000 0
PFP CONST_15 OAT CAZ CBA CAX 180.000 0.000 0
PFP CONST_16 CAZ CBA CBC CBB 0.000 0.000 0
PFP var_8 CAZ CBA CAX CAJ 112.359 20.000 1
PFP CONST_17 CBA CAX CAK CAG 180.000 0.000 0
PFP CONST_18 CAX CAK CAG CAV 0.000 0.000 0
PFP CONST_19 CBA CAX CAJ CAF 180.000 0.000 0
PFP CONST_20 CAX CAJ CAF CAV 0.000 0.000 0
PFP CONST_21 CAJ CAF CAV OAS 180.000 0.000 0
PFP CONST_22 CAF CAV CAG CAK 0.000 0.000 0
PFP var_9 CAF CAV OAS CAB 0.013 20.000 1
PFP var_10 CAV OAS CAB HAB1 179.973 20.000 1
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
PFP plan-1 CAV 0.020
PFP plan-1 OAS 0.020
PFP plan-1 CAG 0.020
PFP plan-1 CAF 0.020
PFP plan-1 CAK 0.020
PFP plan-1 CAJ 0.020
PFP plan-1 CAX 0.020
PFP plan-1 HAG 0.020
PFP plan-1 HAK 0.020
PFP plan-1 HAF 0.020
PFP plan-1 HAJ 0.020
PFP plan-1 CBA 0.020
PFP plan-2 CBA 0.020
PFP plan-2 CAX 0.020
PFP plan-2 CBC 0.020
PFP plan-2 CAZ 0.020
PFP plan-2 OAT 0.020
PFP plan-2 CAY 0.020
PFP plan-2 CBB 0.020
PFP plan-2 NAO 0.020
PFP plan-2 CAL 0.020
PFP plan-2 NAP 0.020
PFP plan-2 NAQ 0.020
PFP plan-2 HAL 0.020
PFP plan-2 CAW 0.020
PFP plan-2 HAQ 0.020
PFP plan-3 NAQ 0.020
PFP plan-3 CAY 0.020
PFP plan-3 CAN 0.020
PFP plan-3 HAQ 0.020
PFP plan-4 CAW 0.020
PFP plan-4 CAZ 0.020
PFP plan-4 CAH 0.020
PFP plan-4 CAI 0.020
PFP plan-4 CAD 0.020
PFP plan-4 CAU 0.020
PFP plan-4 CAE 0.020
PFP plan-4 HAH 0.020
PFP plan-4 HAD 0.020
PFP plan-4 OAR 0.020
PFP plan-4 HAE 0.020
PFP plan-4 HAI 0.020
# ------------------------------------------------------
|
