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
|
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
I1P I1P '2-[4-(N-(3-DIMETHYLAMINOPROPYL)SULPH' non-polymer 56 32 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_I1P
#
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
I1P O32 O OS 0.000 0.000 0.000 0.000
I1P S23 S ST 0.000 -0.923 -1.066 -0.173
I1P O31 O OS 0.000 -0.907 -2.291 0.547
I1P N24 N NH1 0.000 -0.832 -1.483 -1.773
I1P H24 H H 0.000 -0.669 -2.445 -2.035
I1P C25 C CH2 0.000 -0.989 -0.459 -2.807
I1P H251 H H 0.000 -0.214 0.301 -2.686
I1P H252 H H 0.000 -1.972 0.008 -2.709
I1P C26 C CH2 0.000 -0.864 -1.103 -4.189
I1P H261 H H 0.000 -1.639 -1.863 -4.306
I1P H262 H H 0.000 0.119 -1.570 -4.283
I1P C27 C CH2 0.000 -1.028 -0.033 -5.269
I1P H271 H H 0.000 -0.252 0.726 -5.148
I1P H272 H H 0.000 -2.010 0.434 -5.171
I1P N28 N NT 0.000 -0.907 -0.653 -6.595
I1P C30 C CH3 0.000 0.478 -1.126 -6.716
I1P H303 H H 0.000 0.644 -1.485 -7.698
I1P H302 H H 0.000 1.143 -0.326 -6.516
I1P H301 H H 0.000 0.646 -1.907 -6.021
I1P C29 C CH3 0.000 -1.073 0.423 -7.581
I1P H293 H H 0.000 -2.025 0.870 -7.459
I1P H292 H H 0.000 -0.319 1.152 -7.437
I1P H291 H H 0.000 -0.994 0.021 -8.558
I1P C20 C CR6 0.000 -2.517 -0.371 0.101
I1P C21 C CR16 0.000 -2.711 0.992 -0.046
I1P H21 H H 0.000 -1.880 1.629 -0.324
I1P C22 C CR16 0.000 -3.960 1.540 0.163
I1P H22 H H 0.000 -4.113 2.605 0.039
I1P C19 C CR16 0.000 -3.573 -1.184 0.467
I1P H19 H H 0.000 -3.418 -2.250 0.585
I1P C18 C CR16 0.000 -4.824 -0.642 0.683
I1P H18 H H 0.000 -5.650 -1.281 0.970
I1P C17 C CR6 0.000 -5.023 0.724 0.532
I1P N16 N NH1 0.000 -6.287 1.277 0.750
I1P H16 H H 0.000 -6.372 2.207 1.135
I1P C14 C CR6 0.000 -7.424 0.550 0.438
I1P N13 N NRD6 0.000 -7.295 -0.621 -0.169
I1P C13 C CR16 0.000 -8.356 -1.349 -0.484
I1P H13 H H 0.000 -8.236 -2.305 -0.979
I1P C11 C CR16 0.000 -9.616 -0.877 -0.175
I1P H11 H H 0.000 -10.499 -1.452 -0.422
I1P N15 N NRD6 0.000 -8.611 1.039 0.758
I1P C10 C CR6 0.000 -9.724 0.365 0.466
I1P C7 C CR5 0.000 -11.046 0.913 0.817
I1P C9 C CR15 0.000 -11.379 1.588 1.976
I1P H9 H H 0.000 -10.707 1.810 2.796
I1P N8 N NRD5 0.000 -12.662 1.917 1.912
I1P C3 C CR56 0.000 -13.175 1.486 0.764
I1P C2 C CR16 0.000 -14.464 1.573 0.210
I1P H2 H H 0.000 -15.261 2.069 0.750
I1P N4 N NR56 0.000 -12.186 0.859 0.054
I1P N5 N NRD6 0.000 -12.466 0.303 -1.197
I1P C6 C CR16 0.000 -13.666 0.386 -1.709
I1P H6 H H 0.000 -13.863 -0.045 -2.682
I1P C1 C CR16 0.000 -14.699 1.025 -1.015
I1P H1 H H 0.000 -15.688 1.085 -1.453
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
I1P O32 n/a S23 START
I1P S23 O32 C20 .
I1P O31 S23 . .
I1P N24 S23 C25 .
I1P H24 N24 . .
I1P C25 N24 C26 .
I1P H251 C25 . .
I1P H252 C25 . .
I1P C26 C25 C27 .
I1P H261 C26 . .
I1P H262 C26 . .
I1P C27 C26 N28 .
I1P H271 C27 . .
I1P H272 C27 . .
I1P N28 C27 C29 .
I1P C30 N28 H301 .
I1P H303 C30 . .
I1P H302 C30 . .
I1P H301 C30 . .
I1P C29 N28 H291 .
I1P H293 C29 . .
I1P H292 C29 . .
I1P H291 C29 . .
I1P C20 S23 C19 .
I1P C21 C20 C22 .
I1P H21 C21 . .
I1P C22 C21 H22 .
I1P H22 C22 . .
I1P C19 C20 C18 .
I1P H19 C19 . .
I1P C18 C19 C17 .
I1P H18 C18 . .
I1P C17 C18 N16 .
I1P N16 C17 C14 .
I1P H16 N16 . .
I1P C14 N16 N15 .
I1P N13 C14 C13 .
I1P C13 N13 C11 .
I1P H13 C13 . .
I1P C11 C13 H11 .
I1P H11 C11 . .
I1P N15 C14 C10 .
I1P C10 N15 C7 .
I1P C7 C10 N4 .
I1P C9 C7 N8 .
I1P H9 C9 . .
I1P N8 C9 C3 .
I1P C3 N8 C2 .
I1P C2 C3 H2 .
I1P H2 C2 . .
I1P N4 C7 N5 .
I1P N5 N4 C6 .
I1P C6 N5 C1 .
I1P H6 C6 . .
I1P C1 C6 H1 .
I1P H1 C1 . END
I1P C22 C17 . ADD
I1P C1 C2 . ADD
I1P C3 N4 . ADD
I1P C11 C10 . 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
I1P C22 C17 double 1.390 0.020
I1P C22 C21 single 1.390 0.020
I1P H22 C22 single 1.083 0.020
I1P C1 C2 double 1.390 0.020
I1P C1 C6 single 1.390 0.020
I1P H1 C1 single 1.083 0.020
I1P C2 C3 single 1.390 0.020
I1P H2 C2 single 1.083 0.020
I1P C7 C10 single 1.490 0.020
I1P C9 C7 double 1.387 0.020
I1P N4 C7 single 1.337 0.020
I1P C6 N5 double 1.337 0.020
I1P H6 C6 single 1.083 0.020
I1P C3 N4 single 1.337 0.020
I1P C3 N8 double 1.350 0.020
I1P N5 N4 single 1.400 0.020
I1P C11 C10 double 1.390 0.020
I1P C11 C13 single 1.390 0.020
I1P H11 C11 single 1.083 0.020
I1P C10 N15 single 1.350 0.020
I1P N8 C9 single 1.350 0.020
I1P H9 C9 single 1.083 0.020
I1P C17 C18 single 1.390 0.020
I1P N16 C17 single 1.350 0.020
I1P N15 C14 double 1.350 0.020
I1P N13 C14 single 1.350 0.020
I1P C14 N16 single 1.350 0.020
I1P C13 N13 double 1.337 0.020
I1P H13 C13 single 1.083 0.020
I1P C18 C19 double 1.390 0.020
I1P H18 C18 single 1.083 0.020
I1P C19 C20 single 1.390 0.020
I1P H19 C19 single 1.083 0.020
I1P C21 C20 double 1.390 0.020
I1P C20 S23 single 1.595 0.020
I1P H16 N16 single 1.010 0.020
I1P H21 C21 single 1.083 0.020
I1P N24 S23 single 1.600 0.020
I1P O31 S23 double 1.436 0.020
I1P S23 O32 double 1.436 0.020
I1P C25 N24 single 1.450 0.020
I1P H24 N24 single 1.010 0.020
I1P C26 C25 single 1.524 0.020
I1P H251 C25 single 1.092 0.020
I1P H252 C25 single 1.092 0.020
I1P C27 C26 single 1.524 0.020
I1P H261 C26 single 1.092 0.020
I1P H262 C26 single 1.092 0.020
I1P N28 C27 single 1.469 0.020
I1P H271 C27 single 1.092 0.020
I1P H272 C27 single 1.092 0.020
I1P C29 N28 single 1.469 0.020
I1P C30 N28 single 1.469 0.020
I1P H291 C29 single 1.059 0.020
I1P H292 C29 single 1.059 0.020
I1P H293 C29 single 1.059 0.020
I1P H301 C30 single 1.059 0.020
I1P H302 C30 single 1.059 0.020
I1P H303 C30 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
I1P O32 S23 O31 109.500 3.000
I1P O32 S23 N24 109.500 3.000
I1P O32 S23 C20 109.500 3.000
I1P O31 S23 N24 109.500 3.000
I1P O31 S23 C20 109.500 3.000
I1P N24 S23 C20 109.500 3.000
I1P S23 N24 H24 120.000 3.000
I1P S23 N24 C25 120.000 3.000
I1P H24 N24 C25 118.500 3.000
I1P N24 C25 H251 109.470 3.000
I1P N24 C25 H252 109.470 3.000
I1P N24 C25 C26 112.000 3.000
I1P H251 C25 H252 107.900 3.000
I1P H251 C25 C26 109.470 3.000
I1P H252 C25 C26 109.470 3.000
I1P C25 C26 H261 109.470 3.000
I1P C25 C26 H262 109.470 3.000
I1P C25 C26 C27 111.000 3.000
I1P H261 C26 H262 107.900 3.000
I1P H261 C26 C27 109.470 3.000
I1P H262 C26 C27 109.470 3.000
I1P C26 C27 H271 109.470 3.000
I1P C26 C27 H272 109.470 3.000
I1P C26 C27 N28 109.470 3.000
I1P H271 C27 H272 107.900 3.000
I1P H271 C27 N28 109.470 3.000
I1P H272 C27 N28 109.470 3.000
I1P C27 N28 C30 109.470 3.000
I1P C27 N28 C29 109.470 3.000
I1P C30 N28 C29 109.470 3.000
I1P N28 C30 H303 109.470 3.000
I1P N28 C30 H302 109.470 3.000
I1P N28 C30 H301 109.470 3.000
I1P H303 C30 H302 109.470 3.000
I1P H303 C30 H301 109.470 3.000
I1P H302 C30 H301 109.470 3.000
I1P N28 C29 H293 109.470 3.000
I1P N28 C29 H292 109.470 3.000
I1P N28 C29 H291 109.470 3.000
I1P H293 C29 H292 109.470 3.000
I1P H293 C29 H291 109.470 3.000
I1P H292 C29 H291 109.470 3.000
I1P S23 C20 C21 120.000 3.000
I1P S23 C20 C19 120.000 3.000
I1P C21 C20 C19 120.000 3.000
I1P C20 C21 H21 120.000 3.000
I1P C20 C21 C22 120.000 3.000
I1P H21 C21 C22 120.000 3.000
I1P C21 C22 H22 120.000 3.000
I1P C21 C22 C17 120.000 3.000
I1P H22 C22 C17 120.000 3.000
I1P C20 C19 H19 120.000 3.000
I1P C20 C19 C18 120.000 3.000
I1P H19 C19 C18 120.000 3.000
I1P C19 C18 H18 120.000 3.000
I1P C19 C18 C17 120.000 3.000
I1P H18 C18 C17 120.000 3.000
I1P C18 C17 N16 120.000 3.000
I1P C18 C17 C22 120.000 3.000
I1P N16 C17 C22 120.000 3.000
I1P C17 N16 H16 120.000 3.000
I1P C17 N16 C14 120.000 3.000
I1P H16 N16 C14 120.000 3.000
I1P N16 C14 N13 120.000 3.000
I1P N16 C14 N15 120.000 3.000
I1P N13 C14 N15 120.000 3.000
I1P C14 N13 C13 120.000 3.000
I1P N13 C13 H13 120.000 3.000
I1P N13 C13 C11 120.000 3.000
I1P H13 C13 C11 120.000 3.000
I1P C13 C11 H11 120.000 3.000
I1P C13 C11 C10 120.000 3.000
I1P H11 C11 C10 120.000 3.000
I1P C14 N15 C10 120.000 3.000
I1P N15 C10 C7 120.000 3.000
I1P N15 C10 C11 120.000 3.000
I1P C7 C10 C11 120.000 3.000
I1P C10 C7 C9 126.000 3.000
I1P C10 C7 N4 108.000 3.000
I1P C9 C7 N4 108.000 3.000
I1P C7 C9 H9 126.000 3.000
I1P C7 C9 N8 108.000 3.000
I1P H9 C9 N8 126.000 3.000
I1P C9 N8 C3 108.000 3.000
I1P N8 C3 C2 132.000 3.000
I1P N8 C3 N4 108.000 3.000
I1P C2 C3 N4 120.000 3.000
I1P C3 C2 H2 120.000 3.000
I1P C3 C2 C1 120.000 3.000
I1P H2 C2 C1 120.000 3.000
I1P C7 N4 N5 120.000 3.000
I1P C7 N4 C3 108.000 3.000
I1P N5 N4 C3 120.000 3.000
I1P N4 N5 C6 120.000 3.000
I1P N5 C6 H6 120.000 3.000
I1P N5 C6 C1 120.000 3.000
I1P H6 C6 C1 120.000 3.000
I1P C6 C1 H1 120.000 3.000
I1P C6 C1 C2 120.000 3.000
I1P H1 C1 C2 120.000 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
I1P var_1 O32 S23 N24 C25 -52.701 20.000 1
I1P var_2 S23 N24 C25 C26 -179.992 20.000 3
I1P var_3 N24 C25 C26 C27 -179.995 20.000 3
I1P var_4 C25 C26 C27 N28 179.997 20.000 3
I1P var_5 C26 C27 N28 C29 -179.982 20.000 1
I1P var_6 C27 N28 C30 H301 66.202 20.000 1
I1P var_7 C27 N28 C29 H291 -179.957 20.000 1
I1P var_8 O32 S23 C20 C19 -157.418 20.000 1
I1P CONST_1 S23 C20 C21 C22 180.000 0.000 0
I1P CONST_2 C20 C21 C22 C17 0.000 0.000 0
I1P CONST_3 C21 C22 C17 C18 0.000 0.000 0
I1P CONST_4 S23 C20 C19 C18 180.000 0.000 0
I1P CONST_5 C20 C19 C18 C17 0.000 0.000 0
I1P CONST_6 C19 C18 C17 N16 180.000 0.000 0
I1P var_9 C18 C17 N16 C14 -33.409 20.000 1
I1P var_10 C17 N16 C14 N15 174.123 20.000 1
I1P CONST_7 N16 C14 N13 C13 180.000 0.000 0
I1P CONST_8 C14 N13 C13 C11 0.000 0.000 0
I1P CONST_9 N13 C13 C11 C10 0.000 0.000 0
I1P CONST_10 C13 C11 C10 N15 0.000 0.000 0
I1P CONST_11 N16 C14 N15 C10 180.000 0.000 0
I1P CONST_12 C14 N15 C10 C7 180.000 0.000 0
I1P var_11 N15 C10 C7 N4 140.218 20.000 1
I1P CONST_13 C10 C7 C9 N8 180.000 0.000 0
I1P CONST_14 C7 C9 N8 C3 0.000 0.000 0
I1P CONST_15 C9 N8 C3 C2 180.000 0.000 0
I1P CONST_16 N8 C3 N4 C7 0.000 0.000 0
I1P CONST_17 N8 C3 C2 C1 180.000 0.000 0
I1P CONST_18 C10 C7 N4 N5 0.000 0.000 0
I1P CONST_19 C7 N4 N5 C6 180.000 0.000 0
I1P CONST_20 N4 N5 C6 C1 0.000 0.000 0
I1P CONST_21 N5 C6 C1 C2 0.000 0.000 0
I1P CONST_22 C6 C1 C2 C3 0.000 0.000 0
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
I1P chir_01 S23 C20 N24 O31 positiv
I1P chir_02 N28 C27 C29 C30 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
I1P plan-1 C22 0.020
I1P plan-1 C17 0.020
I1P plan-1 C21 0.020
I1P plan-1 H22 0.020
I1P plan-1 C18 0.020
I1P plan-1 C19 0.020
I1P plan-1 C20 0.020
I1P plan-1 N16 0.020
I1P plan-1 H18 0.020
I1P plan-1 H19 0.020
I1P plan-1 S23 0.020
I1P plan-1 H21 0.020
I1P plan-1 H16 0.020
I1P plan-2 C1 0.020
I1P plan-2 C2 0.020
I1P plan-2 C6 0.020
I1P plan-2 H1 0.020
I1P plan-2 N5 0.020
I1P plan-2 C3 0.020
I1P plan-2 H2 0.020
I1P plan-2 H6 0.020
I1P plan-2 N4 0.020
I1P plan-2 N8 0.020
I1P plan-2 C7 0.020
I1P plan-2 C9 0.020
I1P plan-2 C10 0.020
I1P plan-2 H9 0.020
I1P plan-3 C11 0.020
I1P plan-3 C10 0.020
I1P plan-3 C13 0.020
I1P plan-3 H11 0.020
I1P plan-3 C14 0.020
I1P plan-3 N15 0.020
I1P plan-3 N13 0.020
I1P plan-3 C7 0.020
I1P plan-3 N16 0.020
I1P plan-3 H13 0.020
I1P plan-3 H16 0.020
I1P plan-4 N16 0.020
I1P plan-4 C17 0.020
I1P plan-4 C14 0.020
I1P plan-4 H16 0.020
I1P plan-5 N24 0.020
I1P plan-5 S23 0.020
I1P plan-5 C25 0.020
I1P plan-5 H24 0.020
# ------------------------------------------------------
|
