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
|
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
GPT GPT '(2R,3S,4R)-2-[(S)-(1S)-cyclohex-2-en' non-polymer 43 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GPT
#
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
GPT O17 O O 0.000 0.000 0.000 0.000
GPT C16 C C1 0.000 -0.646 -0.005 1.020
GPT H16 H H 0.000 -0.190 0.297 1.948
GPT C7 C CT 0.000 -2.091 -0.436 0.996
GPT C4 C CT 0.000 -2.300 -1.659 1.916
GPT O5 O OH1 0.000 -1.323 -1.690 2.958
GPT HO5 H H 0.000 -1.532 -2.405 3.573
GPT C6 C CH3 0.000 -2.278 -2.960 1.111
GPT H6B H H 0.000 -1.309 -3.112 0.709
GPT H6A H H 0.000 -2.529 -3.772 1.743
GPT H6 H H 0.000 -2.981 -2.899 0.320
GPT N18 N NH1 0.000 -2.945 0.622 1.550
GPT HN18 H H 0.000 -2.852 1.603 1.331
GPT C19 C C 0.000 -3.868 0.115 2.386
GPT O20 O O 0.000 -4.704 0.767 2.975
GPT C3 C CH1 0.000 -3.711 -1.386 2.487
GPT H3 H H 0.000 -4.476 -1.895 1.884
GPT C2 C CH2 0.000 -3.793 -1.836 3.948
GPT H2 H H 0.000 -3.120 -1.226 4.554
GPT H2A H H 0.000 -3.498 -2.885 4.022
GPT C1 C CH2 0.000 -5.228 -1.672 4.452
GPT H1A H H 0.000 -5.899 -2.281 3.843
GPT H1 H H 0.000 -5.522 -0.623 4.375
GPT F21 F F 0.000 -5.304 -2.083 5.787
GPT C8 C CH1 0.000 -2.520 -0.769 -0.434
GPT H8 H H 0.000 -1.869 -1.558 -0.838
GPT O15 O OH1 0.000 -3.875 -1.224 -0.431
GPT HO15 H H 0.000 -4.446 -0.530 -0.076
GPT C9 C CH1 0.000 -2.405 0.483 -1.306
GPT H9 H H 0.000 -1.437 0.968 -1.120
GPT C10 C C1 0.000 -3.512 1.435 -0.958
GPT H10 H H 0.000 -3.746 1.579 0.083
GPT C11 C C1 0.000 -4.203 2.093 -1.833
GPT H11 H H 0.000 -4.971 2.757 -1.473
GPT C12 C CH2 0.000 -4.003 1.988 -3.316
GPT H12 H H 0.000 -4.051 2.987 -3.754
GPT H12A H H 0.000 -4.795 1.367 -3.740
GPT C13 C CH2 0.000 -2.641 1.360 -3.621
GPT H13 H H 0.000 -1.842 2.058 -3.364
GPT H13A H H 0.000 -2.575 1.108 -4.681
GPT C14 C CH2 0.000 -2.497 0.085 -2.781
GPT H14A H H 0.000 -1.591 -0.452 -3.071
GPT H14 H H 0.000 -3.365 -0.560 -2.932
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
GPT O17 n/a C16 START
GPT C16 O17 C7 .
GPT H16 C16 . .
GPT C7 C16 C8 .
GPT C4 C7 C6 .
GPT O5 C4 HO5 .
GPT HO5 O5 . .
GPT C6 C4 H6 .
GPT H6B C6 . .
GPT H6A C6 . .
GPT H6 C6 . .
GPT N18 C7 C19 .
GPT HN18 N18 . .
GPT C19 N18 C3 .
GPT O20 C19 . .
GPT C3 C19 C2 .
GPT H3 C3 . .
GPT C2 C3 C1 .
GPT H2 C2 . .
GPT H2A C2 . .
GPT C1 C2 F21 .
GPT H1A C1 . .
GPT H1 C1 . .
GPT F21 C1 . .
GPT C8 C7 C9 .
GPT H8 C8 . .
GPT O15 C8 HO15 .
GPT HO15 O15 . .
GPT C9 C8 C10 .
GPT H9 C9 . .
GPT C10 C9 C11 .
GPT H10 C10 . .
GPT C11 C10 C12 .
GPT H11 C11 . .
GPT C12 C11 C13 .
GPT H12 C12 . .
GPT H12A C12 . .
GPT C13 C12 C14 .
GPT H13 C13 . .
GPT H13A C13 . .
GPT C14 C13 H14 .
GPT H14A C14 . .
GPT H14 C14 . END
GPT C3 C4 . ADD
GPT C9 C14 . 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
GPT C1 C2 single 1.524 0.020
GPT F21 C1 single 1.370 0.020
GPT C2 C3 single 1.524 0.020
GPT C3 C4 single 1.524 0.020
GPT C3 C19 single 1.500 0.020
GPT C6 C4 single 1.524 0.020
GPT C4 C7 single 1.524 0.020
GPT O5 C4 single 1.432 0.020
GPT O20 C19 double 1.220 0.020
GPT C19 N18 single 1.330 0.020
GPT N18 C7 single 1.450 0.020
GPT C7 C16 single 1.510 0.020
GPT C8 C7 single 1.524 0.020
GPT C16 O17 double 1.220 0.020
GPT O15 C8 single 1.432 0.020
GPT C9 C8 single 1.524 0.020
GPT C9 C14 single 1.524 0.020
GPT C10 C9 single 1.510 0.020
GPT C14 C13 single 1.524 0.020
GPT C13 C12 single 1.524 0.020
GPT C12 C11 single 1.510 0.020
GPT C11 C10 double 1.330 0.020
GPT H1 C1 single 1.092 0.020
GPT H1A C1 single 1.092 0.020
GPT H2 C2 single 1.092 0.020
GPT H2A C2 single 1.092 0.020
GPT H3 C3 single 1.099 0.020
GPT H6 C6 single 1.059 0.020
GPT H6A C6 single 1.059 0.020
GPT H6B C6 single 1.059 0.020
GPT HN18 N18 single 1.010 0.020
GPT H16 C16 single 1.077 0.020
GPT H8 C8 single 1.099 0.020
GPT HO15 O15 single 0.967 0.020
GPT H9 C9 single 1.099 0.020
GPT H14 C14 single 1.092 0.020
GPT H14A C14 single 1.092 0.020
GPT H13 C13 single 1.092 0.020
GPT H13A C13 single 1.092 0.020
GPT H12 C12 single 1.092 0.020
GPT H12A C12 single 1.092 0.020
GPT H11 C11 single 1.077 0.020
GPT H10 C10 single 1.077 0.020
GPT HO5 O5 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
GPT O17 C16 H16 123.000 3.000
GPT O17 C16 C7 120.500 3.000
GPT H16 C16 C7 120.000 3.000
GPT C16 C7 N18 111.600 3.000
GPT C16 C7 C4 111.000 3.000
GPT C16 C7 C8 109.470 3.000
GPT N18 C7 C4 110.000 3.000
GPT N18 C7 C8 110.000 3.000
GPT C4 C7 C8 111.000 3.000
GPT C7 N18 HN18 118.500 3.000
GPT C7 N18 C19 121.500 3.000
GPT HN18 N18 C19 120.000 3.000
GPT N18 C19 O20 123.000 3.000
GPT N18 C19 C3 116.500 3.000
GPT O20 C19 C3 120.500 3.000
GPT C19 C3 H3 108.810 3.000
GPT C19 C3 C2 109.470 3.000
GPT C19 C3 C4 109.470 3.000
GPT H3 C3 C2 108.340 3.000
GPT H3 C3 C4 108.340 3.000
GPT C2 C3 C4 111.000 3.000
GPT C3 C2 H2 109.470 3.000
GPT C3 C2 H2A 109.470 3.000
GPT C3 C2 C1 111.000 3.000
GPT H2 C2 H2A 107.900 3.000
GPT H2 C2 C1 109.470 3.000
GPT H2A C2 C1 109.470 3.000
GPT C2 C1 H1A 109.470 3.000
GPT C2 C1 H1 109.470 3.000
GPT C2 C1 F21 109.500 3.000
GPT H1A C1 H1 107.900 3.000
GPT H1A C1 F21 109.500 3.000
GPT H1 C1 F21 109.500 3.000
GPT C7 C4 O5 109.470 3.000
GPT C7 C4 C6 111.000 3.000
GPT C7 C4 C3 111.000 3.000
GPT O5 C4 C6 109.470 3.000
GPT O5 C4 C3 109.470 3.000
GPT C6 C4 C3 111.000 3.000
GPT C4 O5 HO5 109.470 3.000
GPT C4 C6 H6B 109.470 3.000
GPT C4 C6 H6A 109.470 3.000
GPT C4 C6 H6 109.470 3.000
GPT H6B C6 H6A 109.470 3.000
GPT H6B C6 H6 109.470 3.000
GPT H6A C6 H6 109.470 3.000
GPT C7 C8 H8 108.340 3.000
GPT C7 C8 O15 109.470 3.000
GPT C7 C8 C9 111.000 3.000
GPT H8 C8 O15 109.470 3.000
GPT H8 C8 C9 108.340 3.000
GPT O15 C8 C9 109.470 3.000
GPT C8 O15 HO15 109.470 3.000
GPT C8 C9 H9 108.340 3.000
GPT C8 C9 C10 109.470 3.000
GPT C8 C9 C14 111.000 3.000
GPT H9 C9 C10 108.810 3.000
GPT H9 C9 C14 108.340 3.000
GPT C10 C9 C14 109.470 3.000
GPT C9 C10 H10 120.000 3.000
GPT C9 C10 C11 120.000 3.000
GPT H10 C10 C11 120.000 3.000
GPT C10 C11 H11 120.000 3.000
GPT C10 C11 C12 120.000 3.000
GPT H11 C11 C12 120.000 3.000
GPT C11 C12 H12 109.470 3.000
GPT C11 C12 H12A 109.470 3.000
GPT C11 C12 C13 109.470 3.000
GPT H12 C12 H12A 107.900 3.000
GPT H12 C12 C13 109.470 3.000
GPT H12A C12 C13 109.470 3.000
GPT C12 C13 H13 109.470 3.000
GPT C12 C13 H13A 109.470 3.000
GPT C12 C13 C14 111.000 3.000
GPT H13 C13 H13A 107.900 3.000
GPT H13 C13 C14 109.470 3.000
GPT H13A C13 C14 109.470 3.000
GPT C13 C14 H14A 109.470 3.000
GPT C13 C14 H14 109.470 3.000
GPT C13 C14 C9 111.000 3.000
GPT H14A C14 H14 107.900 3.000
GPT H14A C14 C9 109.470 3.000
GPT H14 C14 C9 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
GPT var_1 O17 C16 C7 C8 -1.969 20.000 1
GPT var_2 C16 C7 N18 C19 -150.000 20.000 1
GPT CONST_1 C7 N18 C19 C3 0.000 0.000 0
GPT var_3 N18 C19 C3 C2 120.000 20.000 3
GPT var_4 C19 C3 C4 C7 -30.000 20.000 1
GPT var_5 C19 C3 C2 C1 70.222 20.000 3
GPT var_6 C3 C2 C1 F21 -179.992 20.000 3
GPT var_7 C16 C7 C4 C6 -90.000 20.000 1
GPT var_8 C7 C4 O5 HO5 173.804 20.000 1
GPT var_9 C7 C4 C6 H6 -53.775 20.000 1
GPT var_10 C16 C7 C8 C9 -62.278 20.000 1
GPT var_11 C7 C8 O15 HO15 59.996 20.000 1
GPT var_12 C7 C8 C9 C10 -73.092 20.000 3
GPT var_13 C8 C9 C14 C13 180.000 20.000 3
GPT var_14 C8 C9 C10 C11 -150.000 20.000 1
GPT var_15 C9 C10 C11 C12 0.000 20.000 1
GPT var_16 C10 C11 C12 C13 -30.000 20.000 1
GPT var_17 C11 C12 C13 C14 60.000 20.000 3
GPT var_18 C12 C13 C14 C9 -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
GPT chir_01 C3 C2 C4 C19 positiv
GPT chir_02 C4 C3 C6 C7 negativ
GPT chir_03 C7 C4 N18 C16 negativ
GPT chir_04 C8 C7 O15 C9 negativ
GPT chir_05 C9 C8 C14 C10 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
GPT plan-1 C19 0.020
GPT plan-1 C3 0.020
GPT plan-1 O20 0.020
GPT plan-1 N18 0.020
GPT plan-1 HN18 0.020
GPT plan-2 N18 0.020
GPT plan-2 C19 0.020
GPT plan-2 C7 0.020
GPT plan-2 HN18 0.020
GPT plan-3 C16 0.020
GPT plan-3 C7 0.020
GPT plan-3 O17 0.020
GPT plan-3 H16 0.020
GPT plan-4 C11 0.020
GPT plan-4 C12 0.020
GPT plan-4 C10 0.020
GPT plan-4 H11 0.020
GPT plan-4 H10 0.020
GPT plan-5 C10 0.020
GPT plan-5 C9 0.020
GPT plan-5 C11 0.020
GPT plan-5 H10 0.020
GPT plan-5 H11 0.020
# ------------------------------------------------------
|
