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
|
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
DPV DPV 'dodecyl 2-(trimethylammonio)ethyl ph' non-polymer 61 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DPV
#
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
DPV O2P O OP -0.500 0.000 0.000 0.000
DPV P P P 0.000 -0.983 0.760 0.809
DPV O1P O OP -0.500 -0.895 0.331 2.226
DPV O4P O O2 0.000 -0.662 2.334 0.705
DPV C4 C CH2 0.000 0.616 2.891 1.022
DPV H4 H H 0.000 1.375 2.453 0.370
DPV H4A H H 0.000 0.860 2.670 2.063
DPV C5 C CH2 0.000 0.577 4.406 0.816
DPV H5 H H 0.000 0.213 4.626 -0.190
DPV H5A H H 0.000 1.583 4.814 0.935
DPV N N NT 1.000 -0.321 5.013 1.807
DPV C8 C CH3 0.000 -1.698 4.561 1.563
DPV H8B H H 0.000 -2.365 5.118 2.169
DPV H8A H H 0.000 -1.942 4.707 0.543
DPV H8 H H 0.000 -1.780 3.532 1.802
DPV C7 C CH3 0.000 -0.259 6.476 1.694
DPV H7B H H 0.000 -0.906 6.914 2.409
DPV H7A H H 0.000 0.733 6.803 1.869
DPV H7 H H 0.000 -0.560 6.768 0.721
DPV C6 C CH3 0.000 0.094 4.608 3.156
DPV H6B H H 0.000 -0.554 5.044 3.871
DPV H6A H H 0.000 0.050 3.553 3.238
DPV H6 H H 0.000 1.086 4.934 3.333
DPV O3P O O2 0.000 -2.468 0.477 0.255
DPV C1 C CH2 0.000 -3.011 -0.838 0.118
DPV H1 H H 0.000 -3.027 -1.326 1.095
DPV H1A H H 0.000 -2.390 -1.418 -0.567
DPV C2 C CH2 0.000 -4.435 -0.747 -0.433
DPV H2 H H 0.000 -4.417 -0.256 -1.409
DPV H2A H H 0.000 -5.055 -0.166 0.253
DPV C3 C CH2 0.000 -5.016 -2.155 -0.580
DPV H3 H H 0.000 -5.033 -2.644 0.396
DPV H3A H H 0.000 -4.395 -2.734 -1.266
DPV C15 C CH2 0.000 -6.440 -2.065 -1.131
DPV H15 H H 0.000 -6.421 -1.574 -2.107
DPV H15A H H 0.000 -7.059 -1.483 -0.445
DPV C16 C CH2 0.000 -7.021 -3.472 -1.277
DPV H16 H H 0.000 -7.037 -3.961 -0.301
DPV H16A H H 0.000 -6.400 -4.052 -1.963
DPV C17 C CH2 0.000 -8.445 -3.382 -1.829
DPV H17 H H 0.000 -8.427 -2.891 -2.804
DPV H17A H H 0.000 -9.065 -2.801 -1.142
DPV C18 C CH2 0.000 -9.026 -4.789 -1.976
DPV H18 H H 0.000 -9.043 -5.279 -1.000
DPV H18A H H 0.000 -8.405 -5.369 -2.662
DPV C19 C CH2 0.000 -10.450 -4.699 -2.527
DPV H19 H H 0.000 -10.432 -4.208 -3.503
DPV H19A H H 0.000 -11.070 -4.118 -1.841
DPV C20 C CH2 0.000 -11.031 -6.107 -2.673
DPV H20 H H 0.000 -11.047 -6.596 -1.696
DPV H20A H H 0.000 -10.409 -6.687 -3.358
DPV C21 C CH2 0.000 -12.455 -6.017 -3.224
DPV H21 H H 0.000 -12.437 -5.526 -4.200
DPV H21A H H 0.000 -13.075 -5.436 -2.538
DPV C22 C CH2 0.000 -13.036 -7.424 -3.371
DPV H22 H H 0.000 -13.053 -7.914 -2.395
DPV H22A H H 0.000 -12.415 -8.004 -4.057
DPV C23 C CH3 0.000 -14.460 -7.333 -3.923
DPV H23B H H 0.000 -14.866 -8.307 -4.025
DPV H23A H H 0.000 -15.065 -6.770 -3.258
DPV H23 H H 0.000 -14.446 -6.859 -4.871
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
DPV O2P n/a P START
DPV P O2P O3P .
DPV O1P P . .
DPV O4P P C4 .
DPV C4 O4P C5 .
DPV H4 C4 . .
DPV H4A C4 . .
DPV C5 C4 N .
DPV H5 C5 . .
DPV H5A C5 . .
DPV N C5 C6 .
DPV C8 N H8 .
DPV H8B C8 . .
DPV H8A C8 . .
DPV H8 C8 . .
DPV C7 N H7 .
DPV H7B C7 . .
DPV H7A C7 . .
DPV H7 C7 . .
DPV C6 N H6 .
DPV H6B C6 . .
DPV H6A C6 . .
DPV H6 C6 . .
DPV O3P P C1 .
DPV C1 O3P C2 .
DPV H1 C1 . .
DPV H1A C1 . .
DPV C2 C1 C3 .
DPV H2 C2 . .
DPV H2A C2 . .
DPV C3 C2 C15 .
DPV H3 C3 . .
DPV H3A C3 . .
DPV C15 C3 C16 .
DPV H15 C15 . .
DPV H15A C15 . .
DPV C16 C15 C17 .
DPV H16 C16 . .
DPV H16A C16 . .
DPV C17 C16 C18 .
DPV H17 C17 . .
DPV H17A C17 . .
DPV C18 C17 C19 .
DPV H18 C18 . .
DPV H18A C18 . .
DPV C19 C18 C20 .
DPV H19 C19 . .
DPV H19A C19 . .
DPV C20 C19 C21 .
DPV H20 C20 . .
DPV H20A C20 . .
DPV C21 C20 C22 .
DPV H21 C21 . .
DPV H21A C21 . .
DPV C22 C21 C23 .
DPV H22 C22 . .
DPV H22A C22 . .
DPV C23 C22 H23 .
DPV H23B C23 . .
DPV H23A C23 . .
DPV H23 C23 . 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
DPV N C5 single 1.469 0.020
DPV C6 N single 1.469 0.020
DPV C7 N single 1.469 0.020
DPV C8 N single 1.469 0.020
DPV O1P P deloc 1.510 0.020
DPV P O2P deloc 1.510 0.020
DPV O3P P single 1.610 0.020
DPV O4P P single 1.610 0.020
DPV C2 C1 single 1.524 0.020
DPV C1 O3P single 1.426 0.020
DPV C3 C2 single 1.524 0.020
DPV C15 C3 single 1.524 0.020
DPV C5 C4 single 1.524 0.020
DPV C4 O4P single 1.426 0.020
DPV C16 C15 single 1.524 0.020
DPV C17 C16 single 1.524 0.020
DPV C18 C17 single 1.524 0.020
DPV C19 C18 single 1.524 0.020
DPV C20 C19 single 1.524 0.020
DPV C21 C20 single 1.524 0.020
DPV C22 C21 single 1.524 0.020
DPV C23 C22 single 1.513 0.020
DPV H1 C1 single 1.092 0.020
DPV H1A C1 single 1.092 0.020
DPV H2 C2 single 1.092 0.020
DPV H2A C2 single 1.092 0.020
DPV H3 C3 single 1.092 0.020
DPV H3A C3 single 1.092 0.020
DPV H4 C4 single 1.092 0.020
DPV H4A C4 single 1.092 0.020
DPV H5 C5 single 1.092 0.020
DPV H5A C5 single 1.092 0.020
DPV H6 C6 single 1.059 0.020
DPV H6A C6 single 1.059 0.020
DPV H6B C6 single 1.059 0.020
DPV H7 C7 single 1.059 0.020
DPV H7A C7 single 1.059 0.020
DPV H7B C7 single 1.059 0.020
DPV H8 C8 single 1.059 0.020
DPV H8A C8 single 1.059 0.020
DPV H8B C8 single 1.059 0.020
DPV H15 C15 single 1.092 0.020
DPV H15A C15 single 1.092 0.020
DPV H16 C16 single 1.092 0.020
DPV H16A C16 single 1.092 0.020
DPV H17 C17 single 1.092 0.020
DPV H17A C17 single 1.092 0.020
DPV H18 C18 single 1.092 0.020
DPV H18A C18 single 1.092 0.020
DPV H19 C19 single 1.092 0.020
DPV H19A C19 single 1.092 0.020
DPV H20 C20 single 1.092 0.020
DPV H20A C20 single 1.092 0.020
DPV H21 C21 single 1.092 0.020
DPV H21A C21 single 1.092 0.020
DPV H22 C22 single 1.092 0.020
DPV H22A C22 single 1.092 0.020
DPV H23 C23 single 1.059 0.020
DPV H23A C23 single 1.059 0.020
DPV H23B C23 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
DPV O2P P O1P 119.900 3.000
DPV O2P P O4P 108.200 3.000
DPV O2P P O3P 108.200 3.000
DPV O1P P O4P 108.200 3.000
DPV O1P P O3P 108.200 3.000
DPV O4P P O3P 102.600 3.000
DPV P O4P C4 120.500 3.000
DPV O4P C4 H4 109.470 3.000
DPV O4P C4 H4A 109.470 3.000
DPV O4P C4 C5 109.470 3.000
DPV H4 C4 H4A 107.900 3.000
DPV H4 C4 C5 109.470 3.000
DPV H4A C4 C5 109.470 3.000
DPV C4 C5 H5 109.470 3.000
DPV C4 C5 H5A 109.470 3.000
DPV C4 C5 N 109.470 3.000
DPV H5 C5 H5A 107.900 3.000
DPV H5 C5 N 109.470 3.000
DPV H5A C5 N 109.470 3.000
DPV C5 N C8 109.470 3.000
DPV C5 N C7 109.470 3.000
DPV C5 N C6 109.470 3.000
DPV C8 N C7 109.470 3.000
DPV C8 N C6 109.470 3.000
DPV C7 N C6 109.470 3.000
DPV N C8 H8B 109.470 3.000
DPV N C8 H8A 109.470 3.000
DPV N C8 H8 109.470 3.000
DPV H8B C8 H8A 109.470 3.000
DPV H8B C8 H8 109.470 3.000
DPV H8A C8 H8 109.470 3.000
DPV N C7 H7B 109.470 3.000
DPV N C7 H7A 109.470 3.000
DPV N C7 H7 109.470 3.000
DPV H7B C7 H7A 109.470 3.000
DPV H7B C7 H7 109.470 3.000
DPV H7A C7 H7 109.470 3.000
DPV N C6 H6B 109.470 3.000
DPV N C6 H6A 109.470 3.000
DPV N C6 H6 109.470 3.000
DPV H6B C6 H6A 109.470 3.000
DPV H6B C6 H6 109.470 3.000
DPV H6A C6 H6 109.470 3.000
DPV P O3P C1 120.500 3.000
DPV O3P C1 H1 109.470 3.000
DPV O3P C1 H1A 109.470 3.000
DPV O3P C1 C2 109.470 3.000
DPV H1 C1 H1A 107.900 3.000
DPV H1 C1 C2 109.470 3.000
DPV H1A C1 C2 109.470 3.000
DPV C1 C2 H2 109.470 3.000
DPV C1 C2 H2A 109.470 3.000
DPV C1 C2 C3 111.000 3.000
DPV H2 C2 H2A 107.900 3.000
DPV H2 C2 C3 109.470 3.000
DPV H2A C2 C3 109.470 3.000
DPV C2 C3 H3 109.470 3.000
DPV C2 C3 H3A 109.470 3.000
DPV C2 C3 C15 111.000 3.000
DPV H3 C3 H3A 107.900 3.000
DPV H3 C3 C15 109.470 3.000
DPV H3A C3 C15 109.470 3.000
DPV C3 C15 H15 109.470 3.000
DPV C3 C15 H15A 109.470 3.000
DPV C3 C15 C16 111.000 3.000
DPV H15 C15 H15A 107.900 3.000
DPV H15 C15 C16 109.470 3.000
DPV H15A C15 C16 109.470 3.000
DPV C15 C16 H16 109.470 3.000
DPV C15 C16 H16A 109.470 3.000
DPV C15 C16 C17 111.000 3.000
DPV H16 C16 H16A 107.900 3.000
DPV H16 C16 C17 109.470 3.000
DPV H16A C16 C17 109.470 3.000
DPV C16 C17 H17 109.470 3.000
DPV C16 C17 H17A 109.470 3.000
DPV C16 C17 C18 111.000 3.000
DPV H17 C17 H17A 107.900 3.000
DPV H17 C17 C18 109.470 3.000
DPV H17A C17 C18 109.470 3.000
DPV C17 C18 H18 109.470 3.000
DPV C17 C18 H18A 109.470 3.000
DPV C17 C18 C19 111.000 3.000
DPV H18 C18 H18A 107.900 3.000
DPV H18 C18 C19 109.470 3.000
DPV H18A C18 C19 109.470 3.000
DPV C18 C19 H19 109.470 3.000
DPV C18 C19 H19A 109.470 3.000
DPV C18 C19 C20 111.000 3.000
DPV H19 C19 H19A 107.900 3.000
DPV H19 C19 C20 109.470 3.000
DPV H19A C19 C20 109.470 3.000
DPV C19 C20 H20 109.470 3.000
DPV C19 C20 H20A 109.470 3.000
DPV C19 C20 C21 111.000 3.000
DPV H20 C20 H20A 107.900 3.000
DPV H20 C20 C21 109.470 3.000
DPV H20A C20 C21 109.470 3.000
DPV C20 C21 H21 109.470 3.000
DPV C20 C21 H21A 109.470 3.000
DPV C20 C21 C22 111.000 3.000
DPV H21 C21 H21A 107.900 3.000
DPV H21 C21 C22 109.470 3.000
DPV H21A C21 C22 109.470 3.000
DPV C21 C22 H22 109.470 3.000
DPV C21 C22 H22A 109.470 3.000
DPV C21 C22 C23 111.000 3.000
DPV H22 C22 H22A 107.900 3.000
DPV H22 C22 C23 109.470 3.000
DPV H22A C22 C23 109.470 3.000
DPV C22 C23 H23B 109.470 3.000
DPV C22 C23 H23A 109.470 3.000
DPV C22 C23 H23 109.470 3.000
DPV H23B C23 H23A 109.470 3.000
DPV H23B C23 H23 109.470 3.000
DPV H23A C23 H23 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
DPV var_1 O2P P O4P C4 -54.968 20.000 1
DPV var_2 P O4P C4 C5 -179.999 20.000 1
DPV var_3 O4P C4 C5 N 67.015 20.000 3
DPV var_4 C4 C5 N C6 54.554 20.000 1
DPV var_5 C5 N C8 H8 69.357 20.000 1
DPV var_6 C5 N C7 H7 60.036 20.000 1
DPV var_7 C5 N C6 H6 60.069 20.000 1
DPV var_8 O2P P O3P C1 55.018 20.000 1
DPV var_9 P O3P C1 C2 179.986 20.000 1
DPV var_10 O3P C1 C2 C3 179.961 20.000 3
DPV var_11 C1 C2 C3 C15 -179.991 20.000 3
DPV var_12 C2 C3 C15 C16 -179.962 20.000 3
DPV var_13 C3 C15 C16 C17 179.991 20.000 3
DPV var_14 C15 C16 C17 C18 179.962 20.000 3
DPV var_15 C16 C17 C18 C19 179.999 20.000 3
DPV var_16 C17 C18 C19 C20 -179.972 20.000 3
DPV var_17 C18 C19 C20 C21 -179.999 20.000 3
DPV var_18 C19 C20 C21 C22 179.972 20.000 3
DPV var_19 C20 C21 C22 C23 179.999 20.000 3
DPV var_20 C21 C22 C23 H23 60.035 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
DPV chir_01 N C5 C6 C7 negativ
# ------------------------------------------------------
|
