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
|
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
23C 23C '"2-[(1R)-1-carboxy-2-naphthalen-1-yl' non-polymer 42 29 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_23C
#
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
23C OAC O O 0.000 0.000 0.000 0.000
23C CAV C CR5 0.000 -0.879 0.221 -0.807
23C CAZ C CR56 0.000 -0.835 1.250 -1.872
23C CAO C CR16 0.000 0.102 2.191 -2.266
23C HAO H H 0.000 1.047 2.267 -1.742
23C CAK C CR16 0.000 -0.170 3.034 -3.330
23C HAK H H 0.000 0.563 3.769 -3.637
23C CAT C CR6 0.000 -1.385 2.941 -4.008
23C CAR C C 0.000 -1.669 3.847 -5.143
23C OAA O OC -0.500 -0.819 4.695 -5.494
23C OAE O OC -0.500 -2.758 3.763 -5.752
23C CAP C CR16 0.000 -2.337 1.993 -3.618
23C HAP H H 0.000 -3.281 1.920 -4.144
23C CBA C CR56 0.000 -2.065 1.150 -2.554
23C CAW C CR5 0.000 -2.812 0.063 -1.885
23C OAD O O 0.000 -3.923 -0.323 -2.187
23C N N NR5 0.000 -2.055 -0.425 -0.886
23C CA C CH1 0.000 -2.462 -1.515 0.005
23C HA H H 0.000 -3.467 -1.860 -0.274
23C C C C 0.000 -1.486 -2.657 -0.121
23C O O OC -0.500 -0.515 -2.566 -0.903
23C OXT O OC -0.500 -1.649 -3.696 0.557
23C CB C CH2 0.000 -2.478 -1.015 1.450
23C HB H H 0.000 -1.502 -0.592 1.699
23C HBA H H 0.000 -2.693 -1.849 2.121
23C CG C CR6 0.000 -3.540 0.043 1.604
23C CD2 C CR66 0.000 -4.872 -0.325 1.860
23C CD1 C CR16 0.000 -3.216 1.360 1.490
23C HD1 H H 0.000 -2.191 1.641 1.284
23C CAI C CR16 0.000 -4.184 2.352 1.635
23C HAI H H 0.000 -3.898 3.393 1.544
23C CAM C CR16 0.000 -5.482 2.034 1.889
23C HAM H H 0.000 -6.223 2.816 2.000
23C CAX C CR66 0.000 -5.856 0.685 2.008
23C CAL C CR16 0.000 -7.186 0.316 2.270
23C HAL H H 0.000 -7.949 1.076 2.384
23C CAG C CR16 0.000 -7.512 -1.001 2.379
23C HAG H H 0.000 -8.538 -1.282 2.581
23C CAH C CR16 0.000 -6.545 -1.994 2.235
23C HAH H H 0.000 -6.830 -3.034 2.326
23C CAN C CR16 0.000 -5.246 -1.674 1.980
23C HAN H H 0.000 -4.504 -2.456 1.871
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
23C OAC n/a CAV START
23C CAV OAC N .
23C CAZ CAV CBA .
23C CAO CAZ CAK .
23C HAO CAO . .
23C CAK CAO CAT .
23C HAK CAK . .
23C CAT CAK CAP .
23C CAR CAT OAE .
23C OAA CAR . .
23C OAE CAR . .
23C CAP CAT HAP .
23C HAP CAP . .
23C CBA CAZ CAW .
23C CAW CBA OAD .
23C OAD CAW . .
23C N CAV CA .
23C CA N CB .
23C HA CA . .
23C C CA OXT .
23C O C . .
23C OXT C . .
23C CB CA CG .
23C HB CB . .
23C HBA CB . .
23C CG CB CD1 .
23C CD2 CG . .
23C CD1 CG CAI .
23C HD1 CD1 . .
23C CAI CD1 CAM .
23C HAI CAI . .
23C CAM CAI CAX .
23C HAM CAM . .
23C CAX CAM CAL .
23C CAL CAX CAG .
23C HAL CAL . .
23C CAG CAL CAH .
23C HAG CAG . .
23C CAH CAG CAN .
23C HAH CAH . .
23C CAN CAH HAN .
23C HAN CAN . END
23C CD2 CAN . ADD
23C CD2 CAX . ADD
23C N CAW . ADD
23C CBA CAP . 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
23C CD2 CAN double 1.390 0.020
23C CD2 CAX single 1.490 0.020
23C CD2 CG single 1.490 0.020
23C CAN CAH single 1.390 0.020
23C HAN CAN single 1.083 0.020
23C CAH CAG double 1.390 0.020
23C HAH CAH single 1.083 0.020
23C CAG CAL single 1.390 0.020
23C HAG CAG single 1.083 0.020
23C CAL CAX double 1.390 0.020
23C HAL CAL single 1.083 0.020
23C CAX CAM single 1.390 0.020
23C CAM CAI double 1.390 0.020
23C HAM CAM single 1.083 0.020
23C CAI CD1 single 1.390 0.020
23C HAI CAI single 1.083 0.020
23C CD1 CG double 1.390 0.020
23C HD1 CD1 single 1.083 0.020
23C CG CB single 1.511 0.020
23C CB CA single 1.524 0.020
23C HB CB single 1.092 0.020
23C HBA CB single 1.092 0.020
23C C CA single 1.500 0.020
23C CA N single 1.485 0.020
23C HA CA single 1.099 0.020
23C OXT C deloc 1.250 0.020
23C O C deloc 1.250 0.020
23C N CAW single 1.337 0.020
23C N CAV single 1.337 0.020
23C OAD CAW double 1.285 0.020
23C CAW CBA single 1.490 0.020
23C CBA CAP double 1.390 0.020
23C CBA CAZ single 1.490 0.020
23C CAP CAT single 1.390 0.020
23C HAP CAP single 1.083 0.020
23C CAR CAT single 1.500 0.020
23C CAT CAK double 1.390 0.020
23C OAE CAR deloc 1.250 0.020
23C OAA CAR deloc 1.250 0.020
23C CAK CAO single 1.390 0.020
23C HAK CAK single 1.083 0.020
23C CAO CAZ double 1.390 0.020
23C HAO CAO single 1.083 0.020
23C CAZ CAV single 1.490 0.020
23C CAV OAC double 1.285 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
23C OAC CAV CAZ 108.000 3.000
23C OAC CAV N 108.000 3.000
23C CAZ CAV N 108.000 3.000
23C CAV CAZ CAO 126.000 3.000
23C CAV CAZ CBA 108.000 3.000
23C CAO CAZ CBA 120.000 3.000
23C CAZ CAO HAO 120.000 3.000
23C CAZ CAO CAK 120.000 3.000
23C HAO CAO CAK 120.000 3.000
23C CAO CAK HAK 120.000 3.000
23C CAO CAK CAT 120.000 3.000
23C HAK CAK CAT 120.000 3.000
23C CAK CAT CAR 120.000 3.000
23C CAK CAT CAP 120.000 3.000
23C CAR CAT CAP 120.000 3.000
23C CAT CAR OAA 120.000 3.000
23C CAT CAR OAE 120.000 3.000
23C OAA CAR OAE 123.000 3.000
23C CAT CAP HAP 120.000 3.000
23C CAT CAP CBA 120.000 3.000
23C HAP CAP CBA 120.000 3.000
23C CAZ CBA CAW 108.000 3.000
23C CAZ CBA CAP 120.000 3.000
23C CAW CBA CAP 126.000 3.000
23C CBA CAW OAD 108.000 3.000
23C CBA CAW N 108.000 3.000
23C OAD CAW N 108.000 3.000
23C CAV N CA 126.000 3.000
23C CAV N CAW 108.000 3.000
23C CA N CAW 126.000 3.000
23C N CA HA 109.470 3.000
23C N CA C 109.500 3.000
23C N CA CB 109.470 3.000
23C HA CA C 108.810 3.000
23C HA CA CB 108.340 3.000
23C C CA CB 109.470 3.000
23C CA C O 118.500 3.000
23C CA C OXT 118.500 3.000
23C O C OXT 123.000 3.000
23C CA CB HB 109.470 3.000
23C CA CB HBA 109.470 3.000
23C CA CB CG 109.470 3.000
23C HB CB HBA 107.900 3.000
23C HB CB CG 109.470 3.000
23C HBA CB CG 109.470 3.000
23C CB CG CD2 120.000 3.000
23C CB CG CD1 120.000 3.000
23C CD2 CG CD1 120.000 3.000
23C CG CD2 CAN 120.000 3.000
23C CG CD2 CAX 120.000 3.000
23C CAN CD2 CAX 120.000 3.000
23C CG CD1 HD1 120.000 3.000
23C CG CD1 CAI 120.000 3.000
23C HD1 CD1 CAI 120.000 3.000
23C CD1 CAI HAI 120.000 3.000
23C CD1 CAI CAM 120.000 3.000
23C HAI CAI CAM 120.000 3.000
23C CAI CAM HAM 120.000 3.000
23C CAI CAM CAX 120.000 3.000
23C HAM CAM CAX 120.000 3.000
23C CAM CAX CAL 120.000 3.000
23C CAM CAX CD2 120.000 3.000
23C CAL CAX CD2 120.000 3.000
23C CAX CAL HAL 120.000 3.000
23C CAX CAL CAG 120.000 3.000
23C HAL CAL CAG 120.000 3.000
23C CAL CAG HAG 120.000 3.000
23C CAL CAG CAH 120.000 3.000
23C HAG CAG CAH 120.000 3.000
23C CAG CAH HAH 120.000 3.000
23C CAG CAH CAN 120.000 3.000
23C HAH CAH CAN 120.000 3.000
23C CAH CAN HAN 120.000 3.000
23C CAH CAN CD2 120.000 3.000
23C HAN CAN CD2 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
23C CONST_1 OAC CAV CAZ CBA 180.000 0.000 0
23C CONST_2 CAV CAZ CAO CAK 180.000 0.000 0
23C CONST_3 CAZ CAO CAK CAT 0.000 0.000 0
23C CONST_4 CAO CAK CAT CAP 0.000 0.000 0
23C var_1 CAK CAT CAR OAE 179.970 20.000 1
23C CONST_5 CAK CAT CAP CBA 0.000 0.000 0
23C CONST_6 CAV CAZ CBA CAW 0.000 0.000 0
23C CONST_7 CAZ CBA CAP CAT 0.000 0.000 0
23C CONST_8 CAZ CBA CAW OAD 180.000 0.000 0
23C CONST_9 OAC CAV N CA 0.000 0.000 0
23C CONST_10 CAV N CAW CBA 0.000 0.000 0
23C var_2 CAV N CA CB 59.731 20.000 1
23C var_3 N CA C OXT -179.967 20.000 3
23C var_4 N CA CB CG 64.962 20.000 3
23C var_5 CA CB CG CD1 -94.755 20.000 2
23C CONST_11 CB CG CD2 CAN 0.000 0.000 0
23C CONST_12 CG CD2 CAN CAH 180.000 0.000 0
23C CONST_13 CG CD2 CAX CAM 0.000 0.000 0
23C CONST_14 CB CG CD1 CAI 180.000 0.000 0
23C CONST_15 CG CD1 CAI CAM 0.000 0.000 0
23C CONST_16 CD1 CAI CAM CAX 0.000 0.000 0
23C CONST_17 CAI CAM CAX CAL 180.000 0.000 0
23C CONST_18 CAM CAX CAL CAG 180.000 0.000 0
23C CONST_19 CAX CAL CAG CAH 0.000 0.000 0
23C CONST_20 CAL CAG CAH CAN 0.000 0.000 0
23C CONST_21 CAG CAH CAN CD2 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
23C chir_01 CA CB C N positiv
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
23C plan-1 CD2 0.020
23C plan-1 CAN 0.020
23C plan-1 CAX 0.020
23C plan-1 CG 0.020
23C plan-1 CAM 0.020
23C plan-1 CAI 0.020
23C plan-1 CD1 0.020
23C plan-1 CAH 0.020
23C plan-1 HAN 0.020
23C plan-1 CAG 0.020
23C plan-1 CAL 0.020
23C plan-1 HAH 0.020
23C plan-1 HAG 0.020
23C plan-1 HAL 0.020
23C plan-1 HAM 0.020
23C plan-1 HAI 0.020
23C plan-1 HD1 0.020
23C plan-1 CB 0.020
23C plan-2 C 0.020
23C plan-2 CA 0.020
23C plan-2 OXT 0.020
23C plan-2 O 0.020
23C plan-3 N 0.020
23C plan-3 CA 0.020
23C plan-3 CAW 0.020
23C plan-3 CAV 0.020
23C plan-3 OAD 0.020
23C plan-3 CBA 0.020
23C plan-3 CAP 0.020
23C plan-3 CAZ 0.020
23C plan-3 CAT 0.020
23C plan-3 CAK 0.020
23C plan-3 CAO 0.020
23C plan-3 HAP 0.020
23C plan-3 CAR 0.020
23C plan-3 HAK 0.020
23C plan-3 HAO 0.020
23C plan-3 OAC 0.020
23C plan-4 CAR 0.020
23C plan-4 CAT 0.020
23C plan-4 OAE 0.020
23C plan-4 OAA 0.020
# ------------------------------------------------------
|
