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
|
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
MPC MPC '(1S)-MENTHYL HEXYL PHOSPHONATE GROUP' non-polymer 53 20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MPC
#
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
MPC O2 O O 0.000 0.000 0.000 0.000
MPC P1 P P 0.000 0.775 -1.250 0.298
MPC O3 O OH1 0.000 2.115 -1.014 1.174
MPC H3 H H 0.000 2.310 -0.137 1.536
MPC C1 C CH2 0.000 1.354 -2.097 -1.159
MPC H11 H H 0.000 1.919 -2.969 -0.824
MPC H12A H H 0.000 2.022 -1.414 -1.688
MPC C2 C CH2 0.000 0.237 -2.542 -2.092
MPC H21 H H 0.000 -0.347 -1.660 -2.364
MPC H22 H H 0.000 -0.399 -3.244 -1.548
MPC C3 C CH2 0.000 0.773 -3.212 -3.358
MPC H31 H H 0.000 1.376 -4.074 -3.066
MPC H32 H H 0.000 1.400 -2.494 -3.892
MPC C4 C CH2 0.000 -0.368 -3.670 -4.269
MPC H41 H H 0.000 -0.952 -2.795 -4.560
MPC H42 H H 0.000 -1.002 -4.360 -3.708
MPC C5 C CH2 0.000 0.166 -4.369 -5.519
MPC H51 H H 0.000 0.776 -5.219 -5.207
MPC H52 H H 0.000 0.787 -3.661 -6.072
MPC C6 C CH3 0.000 -0.966 -4.855 -6.410
MPC H63 H H 0.000 -1.569 -5.542 -5.875
MPC H62 H H 0.000 -1.557 -4.030 -6.714
MPC H61 H H 0.000 -0.563 -5.333 -7.266
MPC O1 O O2 0.000 -0.039 -2.346 1.156
MPC C7 C CH1 0.000 -0.643 -1.995 2.399
MPC H7 H H 0.000 0.131 -1.612 3.079
MPC C12 C CH1 0.000 -1.311 -3.222 3.039
MPC H12 H H 0.000 -2.023 -3.640 2.313
MPC C14 C CH1 0.000 -0.292 -4.311 3.385
MPC H14 H H 0.000 0.254 -4.578 2.470
MPC C16 C CH3 0.000 -1.001 -5.559 3.903
MPC H163 H H 0.000 -1.675 -5.913 3.167
MPC H162 H H 0.000 -0.284 -6.309 4.115
MPC H161 H H 0.000 -1.535 -5.321 4.786
MPC C15 C CH3 0.000 0.712 -3.795 4.411
MPC H153 H H 0.000 1.426 -4.549 4.618
MPC H152 H H 0.000 1.204 -2.940 4.024
MPC H151 H H 0.000 0.204 -3.535 5.303
MPC C11 C CH2 0.000 -2.095 -2.822 4.296
MPC H111 H H 0.000 -1.382 -2.479 5.049
MPC H112 H H 0.000 -2.619 -3.705 4.668
MPC C10 C CH2 0.000 -3.105 -1.713 4.006
MPC H101 H H 0.000 -3.581 -1.427 4.947
MPC H102 H H 0.000 -3.860 -2.106 3.323
MPC C9 C CH1 0.000 -2.433 -0.487 3.378
MPC H9 H H 0.000 -1.720 -0.074 4.106
MPC C13 C CH3 0.000 -3.467 0.590 3.058
MPC H133 H H 0.000 -4.165 0.658 3.852
MPC H132 H H 0.000 -2.980 1.523 2.937
MPC H131 H H 0.000 -3.974 0.339 2.163
MPC C8 C CH2 0.000 -1.656 -0.884 2.119
MPC H82 H H 0.000 -1.135 0.001 1.747
MPC H81 H H 0.000 -2.374 -1.224 1.369
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
MPC O2 n/a P1 START
MPC P1 O2 O1 .
MPC O3 P1 H3 .
MPC H3 O3 . .
MPC C1 P1 C2 .
MPC H11 C1 . .
MPC H12A C1 . .
MPC C2 C1 C3 .
MPC H21 C2 . .
MPC H22 C2 . .
MPC C3 C2 C4 .
MPC H31 C3 . .
MPC H32 C3 . .
MPC C4 C3 C5 .
MPC H41 C4 . .
MPC H42 C4 . .
MPC C5 C4 C6 .
MPC H51 C5 . .
MPC H52 C5 . .
MPC C6 C5 H61 .
MPC H63 C6 . .
MPC H62 C6 . .
MPC H61 C6 . .
MPC O1 P1 C7 .
MPC C7 O1 C12 .
MPC H7 C7 . .
MPC C12 C7 C11 .
MPC H12 C12 . .
MPC C14 C12 C15 .
MPC H14 C14 . .
MPC C16 C14 H161 .
MPC H163 C16 . .
MPC H162 C16 . .
MPC H161 C16 . .
MPC C15 C14 H151 .
MPC H153 C15 . .
MPC H152 C15 . .
MPC H151 C15 . .
MPC C11 C12 C10 .
MPC H111 C11 . .
MPC H112 C11 . .
MPC C10 C11 C9 .
MPC H101 C10 . .
MPC H102 C10 . .
MPC C9 C10 C8 .
MPC H9 C9 . .
MPC C13 C9 H131 .
MPC H133 C13 . .
MPC H132 C13 . .
MPC H131 C13 . .
MPC C8 C9 H81 .
MPC H82 C8 . .
MPC H81 C8 . END
MPC C7 C8 . 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
MPC C2 C1 single 1.524 0.020
MPC C1 P1 single 1.812 0.020
MPC H11 C1 single 1.092 0.020
MPC H12A C1 single 1.092 0.020
MPC C3 C2 single 1.524 0.020
MPC H21 C2 single 1.092 0.020
MPC H22 C2 single 1.092 0.020
MPC C4 C3 single 1.524 0.020
MPC H31 C3 single 1.092 0.020
MPC H32 C3 single 1.092 0.020
MPC C5 C4 single 1.524 0.020
MPC H41 C4 single 1.092 0.020
MPC H42 C4 single 1.092 0.020
MPC C6 C5 single 1.513 0.020
MPC H51 C5 single 1.092 0.020
MPC H52 C5 single 1.092 0.020
MPC H61 C6 single 1.059 0.020
MPC H62 C6 single 1.059 0.020
MPC H63 C6 single 1.059 0.020
MPC C7 C8 single 1.524 0.020
MPC C12 C7 single 1.524 0.020
MPC C7 O1 single 1.426 0.020
MPC H7 C7 single 1.099 0.020
MPC C8 C9 single 1.524 0.020
MPC H81 C8 single 1.092 0.020
MPC H82 C8 single 1.092 0.020
MPC C9 C10 single 1.524 0.020
MPC C13 C9 single 1.524 0.020
MPC H9 C9 single 1.099 0.020
MPC C10 C11 single 1.524 0.020
MPC H101 C10 single 1.092 0.020
MPC H102 C10 single 1.092 0.020
MPC C11 C12 single 1.524 0.020
MPC H111 C11 single 1.092 0.020
MPC H112 C11 single 1.092 0.020
MPC C14 C12 single 1.524 0.020
MPC H12 C12 single 1.099 0.020
MPC H131 C13 single 1.059 0.020
MPC H132 C13 single 1.059 0.020
MPC H133 C13 single 1.059 0.020
MPC C15 C14 single 1.524 0.020
MPC C16 C14 single 1.524 0.020
MPC H14 C14 single 1.099 0.020
MPC H151 C15 single 1.059 0.020
MPC H152 C15 single 1.059 0.020
MPC H153 C15 single 1.059 0.020
MPC H161 C16 single 1.059 0.020
MPC H162 C16 single 1.059 0.020
MPC H163 C16 single 1.059 0.020
MPC O1 P1 single 1.610 0.020
MPC P1 O2 double 1.480 0.020
MPC O3 P1 single 1.610 0.020
MPC H3 O3 single 0.967 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
MPC O2 P1 O3 109.500 3.000
MPC O2 P1 C1 109.500 3.000
MPC O2 P1 O1 109.500 3.000
MPC O3 P1 C1 109.500 3.000
MPC O3 P1 O1 109.500 3.000
MPC C1 P1 O1 109.500 3.000
MPC P1 O3 H3 120.000 3.000
MPC P1 C1 H11 109.500 3.000
MPC P1 C1 H12A 109.500 3.000
MPC P1 C1 C2 109.500 3.000
MPC H11 C1 H12A 107.900 3.000
MPC H11 C1 C2 109.470 3.000
MPC H12A C1 C2 109.470 3.000
MPC C1 C2 H21 109.470 3.000
MPC C1 C2 H22 109.470 3.000
MPC C1 C2 C3 111.000 3.000
MPC H21 C2 H22 107.900 3.000
MPC H21 C2 C3 109.470 3.000
MPC H22 C2 C3 109.470 3.000
MPC C2 C3 H31 109.470 3.000
MPC C2 C3 H32 109.470 3.000
MPC C2 C3 C4 111.000 3.000
MPC H31 C3 H32 107.900 3.000
MPC H31 C3 C4 109.470 3.000
MPC H32 C3 C4 109.470 3.000
MPC C3 C4 H41 109.470 3.000
MPC C3 C4 H42 109.470 3.000
MPC C3 C4 C5 111.000 3.000
MPC H41 C4 H42 107.900 3.000
MPC H41 C4 C5 109.470 3.000
MPC H42 C4 C5 109.470 3.000
MPC C4 C5 H51 109.470 3.000
MPC C4 C5 H52 109.470 3.000
MPC C4 C5 C6 111.000 3.000
MPC H51 C5 H52 107.900 3.000
MPC H51 C5 C6 109.470 3.000
MPC H52 C5 C6 109.470 3.000
MPC C5 C6 H63 109.470 3.000
MPC C5 C6 H62 109.470 3.000
MPC C5 C6 H61 109.470 3.000
MPC H63 C6 H62 109.470 3.000
MPC H63 C6 H61 109.470 3.000
MPC H62 C6 H61 109.470 3.000
MPC P1 O1 C7 120.500 3.000
MPC O1 C7 H7 109.470 3.000
MPC O1 C7 C12 109.470 3.000
MPC O1 C7 C8 109.470 3.000
MPC H7 C7 C12 108.340 3.000
MPC H7 C7 C8 108.340 3.000
MPC C12 C7 C8 111.000 3.000
MPC C7 C12 H12 108.340 3.000
MPC C7 C12 C14 111.000 3.000
MPC C7 C12 C11 111.000 3.000
MPC H12 C12 C14 108.340 3.000
MPC H12 C12 C11 108.340 3.000
MPC C14 C12 C11 111.000 3.000
MPC C12 C14 H14 108.340 3.000
MPC C12 C14 C16 111.000 3.000
MPC C12 C14 C15 111.000 3.000
MPC H14 C14 C16 108.340 3.000
MPC H14 C14 C15 108.340 3.000
MPC C16 C14 C15 111.000 3.000
MPC C14 C16 H163 109.470 3.000
MPC C14 C16 H162 109.470 3.000
MPC C14 C16 H161 109.470 3.000
MPC H163 C16 H162 109.470 3.000
MPC H163 C16 H161 109.470 3.000
MPC H162 C16 H161 109.470 3.000
MPC C14 C15 H153 109.470 3.000
MPC C14 C15 H152 109.470 3.000
MPC C14 C15 H151 109.470 3.000
MPC H153 C15 H152 109.470 3.000
MPC H153 C15 H151 109.470 3.000
MPC H152 C15 H151 109.470 3.000
MPC C12 C11 H111 109.470 3.000
MPC C12 C11 H112 109.470 3.000
MPC C12 C11 C10 111.000 3.000
MPC H111 C11 H112 107.900 3.000
MPC H111 C11 C10 109.470 3.000
MPC H112 C11 C10 109.470 3.000
MPC C11 C10 H101 109.470 3.000
MPC C11 C10 H102 109.470 3.000
MPC C11 C10 C9 111.000 3.000
MPC H101 C10 H102 107.900 3.000
MPC H101 C10 C9 109.470 3.000
MPC H102 C10 C9 109.470 3.000
MPC C10 C9 H9 108.340 3.000
MPC C10 C9 C13 111.000 3.000
MPC C10 C9 C8 109.470 3.000
MPC H9 C9 C13 108.340 3.000
MPC H9 C9 C8 108.340 3.000
MPC C13 C9 C8 111.000 3.000
MPC C9 C13 H133 109.470 3.000
MPC C9 C13 H132 109.470 3.000
MPC C9 C13 H131 109.470 3.000
MPC H133 C13 H132 109.470 3.000
MPC H133 C13 H131 109.470 3.000
MPC H132 C13 H131 109.470 3.000
MPC C9 C8 H82 109.470 3.000
MPC C9 C8 H81 109.470 3.000
MPC C9 C8 C7 111.000 3.000
MPC H82 C8 H81 107.900 3.000
MPC H82 C8 C7 109.470 3.000
MPC H81 C8 C7 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
MPC var_1 O2 P1 O3 H3 6.169 20.000 1
MPC var_2 O2 P1 C1 C2 -60.034 20.000 1
MPC var_3 P1 C1 C2 C3 177.578 20.000 3
MPC var_4 C1 C2 C3 C4 179.047 20.000 3
MPC var_5 C2 C3 C4 C5 -178.691 20.000 3
MPC var_6 C3 C4 C5 C6 178.656 20.000 3
MPC var_7 C4 C5 C6 H61 -179.990 20.000 3
MPC var_8 O2 P1 O1 C7 -54.045 20.000 1
MPC var_9 P1 O1 C7 C12 -177.953 20.000 1
MPC var_10 O1 C7 C8 C9 180.000 20.000 3
MPC var_11 O1 C7 C12 C11 180.000 20.000 3
MPC var_12 C7 C12 C14 C15 62.086 20.000 3
MPC var_13 C12 C14 C16 H161 -61.352 20.000 3
MPC var_14 C12 C14 C15 H151 61.680 20.000 3
MPC var_15 C7 C12 C11 C10 60.000 20.000 3
MPC var_16 C12 C11 C10 C9 -60.000 20.000 3
MPC var_17 C11 C10 C9 C8 60.000 20.000 3
MPC var_18 C10 C9 C13 H131 -78.766 20.000 3
MPC var_19 C10 C9 C8 C7 -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
MPC chir_01 C7 C8 C12 O1 negativ
MPC chir_02 C9 C8 C10 C13 positiv
MPC chir_03 C12 C7 C11 C14 positiv
MPC chir_04 C14 C12 C15 C16 negativ
# ------------------------------------------------------
|
