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
|
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
G2N G2N '"ethyl [(2R)-5-amino-2-methyl-3-phen' non-polymer 43 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_G2N
#
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
G2N OAD O O 0.000 0.000 0.000 0.000
G2N CAQ C C 0.000 0.045 -1.191 0.238
G2N OAP O O2 0.000 1.234 -1.800 0.402
G2N CAK C CH2 0.000 2.420 -0.973 0.281
G2N HAK H H 0.000 2.389 -0.181 1.032
G2N H16 H H 0.000 2.452 -0.528 -0.715
G2N CAA C CH3 0.000 3.667 -1.835 0.497
G2N H3 H H 0.000 3.698 -2.605 -0.231
G2N HAAA H H 0.000 4.536 -1.234 0.408
G2N HAA H H 0.000 3.638 -2.268 1.464
G2N NAN N NH1 0.000 -1.096 -1.901 0.338
G2N HNAN H H 0.000 -1.058 -2.903 0.459
G2N CAU C CR6 0.000 -2.328 -1.254 0.274
G2N NAM N NRD6 0.000 -2.369 0.046 0.013
G2N CAS C CR6 0.000 -3.509 0.716 -0.065
G2N NAC N NH2 0.000 -3.495 2.076 -0.341
G2N HNAA H H 0.000 -4.364 2.600 -0.404
G2N HNAC H H 0.000 -2.617 2.566 -0.482
G2N CAW C CR66 0.000 -4.728 0.056 0.138
G2N NAL N NRD6 0.000 -5.916 0.716 0.076
G2N CAV C CR66 0.000 -4.710 -1.324 0.413
G2N CAJ C CR16 0.000 -3.494 -1.981 0.484
G2N HAJ H H 0.000 -3.452 -3.042 0.700
G2N NAO N NR16 0.000 -5.922 -1.981 0.603
G2N H18 H H 0.000 -5.992 -2.827 1.202
G2N CAX C CH1 0.000 -7.101 -1.424 -0.082
G2N H19 H H 0.000 -8.016 -1.782 0.411
G2N CAB C CH3 0.000 -7.101 -1.870 -1.545
G2N HABB H H 0.000 -7.949 -1.470 -2.038
G2N HABA H H 0.000 -6.221 -1.523 -2.021
G2N HAB H H 0.000 -7.133 -2.928 -1.593
G2N CAR C CR6 0.000 -7.045 0.080 -0.014
G2N CAT C CR6 0.000 -8.302 0.847 -0.048
G2N CAH C CR16 0.000 -9.527 0.185 -0.161
G2N HAH H H 0.000 -9.556 -0.896 -0.219
G2N CAF C CR16 0.000 -10.699 0.910 -0.198
G2N HAF H H 0.000 -11.649 0.398 -0.284
G2N CAI C CR16 0.000 -8.273 2.244 0.014
G2N HAI H H 0.000 -7.326 2.765 0.089
G2N CAG C CR16 0.000 -9.453 2.956 -0.020
G2N HAG H H 0.000 -9.433 4.037 0.036
G2N CAE C CR16 0.000 -10.663 2.292 -0.125
G2N HAE H H 0.000 -11.587 2.857 -0.150
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
G2N OAD n/a CAQ START
G2N CAQ OAD NAN .
G2N OAP CAQ CAK .
G2N CAK OAP CAA .
G2N HAK CAK . .
G2N H16 CAK . .
G2N CAA CAK HAA .
G2N H3 CAA . .
G2N HAAA CAA . .
G2N HAA CAA . .
G2N NAN CAQ CAU .
G2N HNAN NAN . .
G2N CAU NAN NAM .
G2N NAM CAU CAS .
G2N CAS NAM CAW .
G2N NAC CAS HNAC .
G2N HNAA NAC . .
G2N HNAC NAC . .
G2N CAW CAS CAV .
G2N NAL CAW . .
G2N CAV CAW NAO .
G2N CAJ CAV HAJ .
G2N HAJ CAJ . .
G2N NAO CAV CAX .
G2N H18 NAO . .
G2N CAX NAO CAR .
G2N H19 CAX . .
G2N CAB CAX HAB .
G2N HABB CAB . .
G2N HABA CAB . .
G2N HAB CAB . .
G2N CAR CAX CAT .
G2N CAT CAR CAI .
G2N CAH CAT CAF .
G2N HAH CAH . .
G2N CAF CAH HAF .
G2N HAF CAF . .
G2N CAI CAT CAG .
G2N HAI CAI . .
G2N CAG CAI CAE .
G2N HAG CAG . .
G2N CAE CAG HAE .
G2N HAE CAE . END
G2N CAE CAF . ADD
G2N CAJ CAU . ADD
G2N NAL CAR . 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
G2N NAC CAS single 1.355 0.020
G2N CAE CAF single 1.390 0.020
G2N CAF CAH double 1.390 0.020
G2N CAE CAG double 1.390 0.020
G2N CAG CAI single 1.390 0.020
G2N CAI CAT double 1.390 0.020
G2N CAJ CAU single 1.390 0.020
G2N CAA CAK single 1.513 0.020
G2N NAL CAW single 1.350 0.020
G2N NAM CAU double 1.350 0.020
G2N NAN CAQ single 1.330 0.020
G2N NAO CAV single 1.337 0.020
G2N CAK OAP single 1.426 0.020
G2N CAQ OAD double 1.220 0.020
G2N OAP CAQ single 1.454 0.020
G2N NAL CAR double 1.350 0.020
G2N CAS NAM single 1.350 0.020
G2N CAH CAT single 1.390 0.020
G2N CAT CAR single 1.487 0.020
G2N CAU NAN single 1.350 0.020
G2N CAJ CAV double 1.390 0.020
G2N CAW CAS double 1.490 0.020
G2N CAV CAW single 1.490 0.020
G2N CAB CAX single 1.524 0.020
G2N CAX NAO single 1.465 0.020
G2N CAR CAX single 1.480 0.020
G2N HAA CAA single 1.059 0.020
G2N HAAA CAA single 1.059 0.020
G2N H3 CAA single 1.059 0.020
G2N HAB CAB single 1.059 0.020
G2N HABA CAB single 1.059 0.020
G2N HABB CAB single 1.059 0.020
G2N HNAC NAC single 1.010 0.020
G2N HNAA NAC single 1.010 0.020
G2N HAE CAE single 1.083 0.020
G2N HAF CAF single 1.083 0.020
G2N HAG CAG single 1.083 0.020
G2N HAH CAH single 1.083 0.020
G2N HAI CAI single 1.083 0.020
G2N HAJ CAJ single 1.083 0.020
G2N HAK CAK single 1.092 0.020
G2N H16 CAK single 1.092 0.020
G2N HNAN NAN single 1.010 0.020
G2N H18 NAO single 1.040 0.020
G2N H19 CAX single 1.099 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
G2N OAD CAQ OAP 119.000 3.000
G2N OAD CAQ NAN 123.000 3.000
G2N OAP CAQ NAN 118.000 3.000
G2N CAQ OAP CAK 120.000 3.000
G2N OAP CAK HAK 109.470 3.000
G2N OAP CAK H16 109.470 3.000
G2N OAP CAK CAA 109.470 3.000
G2N HAK CAK H16 107.900 3.000
G2N HAK CAK CAA 109.470 3.000
G2N H16 CAK CAA 109.470 3.000
G2N CAK CAA H3 109.470 3.000
G2N CAK CAA HAAA 109.470 3.000
G2N CAK CAA HAA 109.470 3.000
G2N H3 CAA HAAA 109.470 3.000
G2N H3 CAA HAA 109.470 3.000
G2N HAAA CAA HAA 109.470 3.000
G2N CAQ NAN HNAN 120.000 3.000
G2N CAQ NAN CAU 120.000 3.000
G2N HNAN NAN CAU 120.000 3.000
G2N NAN CAU NAM 120.000 3.000
G2N NAN CAU CAJ 120.000 3.000
G2N NAM CAU CAJ 120.000 3.000
G2N CAU NAM CAS 120.000 3.000
G2N NAM CAS NAC 120.000 3.000
G2N NAM CAS CAW 120.000 3.000
G2N NAC CAS CAW 120.000 3.000
G2N CAS NAC HNAA 120.000 3.000
G2N CAS NAC HNAC 120.000 3.000
G2N HNAA NAC HNAC 120.000 3.000
G2N CAS CAW NAL 120.000 3.000
G2N CAS CAW CAV 120.000 3.000
G2N NAL CAW CAV 120.000 3.000
G2N CAW NAL CAR 120.000 3.000
G2N CAW CAV CAJ 120.000 3.000
G2N CAW CAV NAO 120.000 3.000
G2N CAJ CAV NAO 120.000 3.000
G2N CAV CAJ HAJ 120.000 3.000
G2N CAV CAJ CAU 120.000 3.000
G2N HAJ CAJ CAU 120.000 3.000
G2N CAV NAO H18 120.000 3.000
G2N CAV NAO CAX 120.000 3.000
G2N H18 NAO CAX 120.000 3.000
G2N NAO CAX H19 109.500 3.000
G2N NAO CAX CAB 109.500 3.000
G2N NAO CAX CAR 109.500 3.000
G2N H19 CAX CAB 108.340 3.000
G2N H19 CAX CAR 109.470 3.000
G2N CAB CAX CAR 109.470 3.000
G2N CAX CAB HABB 109.470 3.000
G2N CAX CAB HABA 109.470 3.000
G2N CAX CAB HAB 109.470 3.000
G2N HABB CAB HABA 109.470 3.000
G2N HABB CAB HAB 109.470 3.000
G2N HABA CAB HAB 109.470 3.000
G2N CAX CAR CAT 120.000 3.000
G2N CAX CAR NAL 120.000 3.000
G2N CAT CAR NAL 120.000 3.000
G2N CAR CAT CAH 120.000 3.000
G2N CAR CAT CAI 120.000 3.000
G2N CAH CAT CAI 120.000 3.000
G2N CAT CAH HAH 120.000 3.000
G2N CAT CAH CAF 120.000 3.000
G2N HAH CAH CAF 120.000 3.000
G2N CAH CAF HAF 120.000 3.000
G2N CAH CAF CAE 120.000 3.000
G2N HAF CAF CAE 120.000 3.000
G2N CAT CAI HAI 120.000 3.000
G2N CAT CAI CAG 120.000 3.000
G2N HAI CAI CAG 120.000 3.000
G2N CAI CAG HAG 120.000 3.000
G2N CAI CAG CAE 120.000 3.000
G2N HAG CAG CAE 120.000 3.000
G2N CAG CAE HAE 120.000 3.000
G2N CAG CAE CAF 120.000 3.000
G2N HAE CAE CAF 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
G2N var_1 OAD CAQ OAP CAK -0.017 20.000 1
G2N var_2 CAQ OAP CAK CAA -179.959 20.000 1
G2N var_3 OAP CAK CAA HAA -60.068 20.000 3
G2N CONST_1 OAD CAQ NAN CAU 0.000 0.000 0
G2N var_4 CAQ NAN CAU NAM 5.112 20.000 1
G2N CONST_2 NAN CAU NAM CAS 180.000 0.000 0
G2N CONST_3 CAU NAM CAS CAW 0.000 0.000 0
G2N CONST_4 NAM CAS NAC HNAC -0.052 0.000 0
G2N CONST_5 NAM CAS CAW CAV 0.000 0.000 0
G2N CONST_6 CAS CAW NAL CAR 180.000 0.000 0
G2N CONST_7 CAW NAL CAR CAX 0.000 0.000 0
G2N CONST_8 CAS CAW CAV NAO 180.000 0.000 0
G2N CONST_9 CAW CAV CAJ CAU 0.000 0.000 0
G2N CONST_10 CAV CAJ CAU NAN 180.000 0.000 0
G2N CONST_11 CAW CAV NAO CAX 30.000 0.000 0
G2N CONST_12 CAV NAO CAX CAR -30.000 0.000 0
G2N var_5 NAO CAX CAB HAB 60.029 20.000 3
G2N CONST_13 NAO CAX CAR CAT -150.000 0.000 0
G2N CONST_14 CAX CAR CAT CAI 180.000 0.000 0
G2N CONST_15 CAR CAT CAH CAF 180.000 0.000 0
G2N CONST_16 CAT CAH CAF CAE 0.000 0.000 0
G2N CONST_17 CAR CAT CAI CAG 180.000 0.000 0
G2N CONST_18 CAT CAI CAG CAE 0.000 0.000 0
G2N CONST_19 CAI CAG CAE CAF 0.000 0.000 0
G2N CONST_20 CAG CAE CAF CAH 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
G2N chir_01 CAX CAB NAO CAR 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
G2N plan-1 NAC 0.020
G2N plan-1 CAS 0.020
G2N plan-1 HNAC 0.020
G2N plan-1 HNAA 0.020
G2N plan-2 CAE 0.020
G2N plan-2 CAF 0.020
G2N plan-2 CAG 0.020
G2N plan-2 HAE 0.020
G2N plan-2 CAH 0.020
G2N plan-2 CAI 0.020
G2N plan-2 CAT 0.020
G2N plan-2 HAF 0.020
G2N plan-2 HAG 0.020
G2N plan-2 HAH 0.020
G2N plan-2 HAI 0.020
G2N plan-2 CAR 0.020
G2N plan-3 CAJ 0.020
G2N plan-3 CAU 0.020
G2N plan-3 CAV 0.020
G2N plan-3 HAJ 0.020
G2N plan-3 NAM 0.020
G2N plan-3 CAS 0.020
G2N plan-3 NAC 0.020
G2N plan-3 CAW 0.020
G2N plan-3 NAN 0.020
G2N plan-3 NAO 0.020
G2N plan-3 NAL 0.020
G2N plan-3 CAR 0.020
G2N plan-3 CAX 0.020
G2N plan-3 H18 0.020
G2N plan-3 CAT 0.020
G2N plan-3 HNAA 0.020
G2N plan-3 HNAC 0.020
G2N plan-3 HNAN 0.020
G2N plan-4 NAN 0.020
G2N plan-4 CAQ 0.020
G2N plan-4 CAU 0.020
G2N plan-4 HNAN 0.020
G2N plan-5 CAQ 0.020
G2N plan-5 OAD 0.020
G2N plan-5 NAN 0.020
G2N plan-5 OAP 0.020
G2N plan-5 HNAN 0.020
# ------------------------------------------------------
|
