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
|
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
AX1 AX1 '2-amino-6-(1,3-benzodioxol-5-yl)-4-o' non-polymer 31 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AX1
#
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
AX1 NAA N NS 0.000 0.000 0.000 0.000
AX1 CAD C CSP 0.000 -0.933 -0.604 -0.236
AX1 CAR C CR5 0.000 -2.108 -1.366 -0.532
AX1 CAV C CR56 0.000 -3.358 -0.869 -1.124
AX1 CAT C CR6 0.000 -3.805 0.395 -1.565
AX1 OAC O O 0.000 -3.082 1.373 -1.495
AX1 NAJ N NR16 0.000 -5.057 0.491 -2.066
AX1 HNAJ H H 0.000 -5.414 1.410 -2.398
AX1 CAN C CR6 0.000 -5.853 -0.613 -2.137
AX1 NAB N NH2 0.000 -7.119 -0.487 -2.649
AX1 HNAA H H 0.000 -7.454 0.414 -2.970
AX1 HNAB H H 0.000 -7.728 -1.294 -2.711
AX1 NAI N NRD6 0.000 -5.446 -1.794 -1.729
AX1 CAU C CR56 0.000 -4.219 -1.970 -1.220
AX1 NAK N NR15 0.000 -3.560 -3.065 -0.734
AX1 HNAK H H 0.000 -3.961 -4.023 -0.684
AX1 CAS C CR5 0.000 -2.298 -2.724 -0.321
AX1 CAO C CR6 0.000 -1.306 -3.650 0.258
AX1 CAG C CR16 0.000 -1.090 -4.901 -0.326
AX1 HAG H H 0.000 -1.652 -5.194 -1.205
AX1 CAE C CR16 0.000 -0.577 -3.277 1.391
AX1 HAE H H 0.000 -0.740 -2.307 1.845
AX1 CAF C CR16 0.000 0.348 -4.144 1.930
AX1 HAF H H 0.000 0.911 -3.853 2.809
AX1 CAP C CR6 0.000 0.563 -5.386 1.352
AX1 CAQ C CR6 0.000 -0.160 -5.765 0.220
AX1 OAL O O2 0.000 1.407 -6.405 1.689
AX1 CAH C CH2 0.000 0.904 -7.565 1.002
AX1 HAHA H H 0.000 0.189 -8.125 1.608
AX1 HAH H H 0.000 1.705 -8.232 0.677
AX1 OAM O O2 0.000 0.235 -7.019 -0.149
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
AX1 NAA n/a CAD START
AX1 CAD NAA CAR .
AX1 CAR CAD CAS .
AX1 CAV CAR CAU .
AX1 CAT CAV NAJ .
AX1 OAC CAT . .
AX1 NAJ CAT CAN .
AX1 HNAJ NAJ . .
AX1 CAN NAJ NAI .
AX1 NAB CAN HNAB .
AX1 HNAA NAB . .
AX1 HNAB NAB . .
AX1 NAI CAN . .
AX1 CAU CAV NAK .
AX1 NAK CAU HNAK .
AX1 HNAK NAK . .
AX1 CAS CAR CAO .
AX1 CAO CAS CAE .
AX1 CAG CAO HAG .
AX1 HAG CAG . .
AX1 CAE CAO CAF .
AX1 HAE CAE . .
AX1 CAF CAE CAP .
AX1 HAF CAF . .
AX1 CAP CAF OAL .
AX1 CAQ CAP . .
AX1 OAL CAP CAH .
AX1 CAH OAL OAM .
AX1 HAHA CAH . .
AX1 HAH CAH . .
AX1 OAM CAH . END
AX1 CAG CAQ . ADD
AX1 CAQ OAM . ADD
AX1 CAS NAK . ADD
AX1 CAU NAI . 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
AX1 CAG CAQ double 1.390 0.020
AX1 CAG CAO single 1.390 0.020
AX1 CAQ OAM single 1.370 0.020
AX1 CAQ CAP single 1.487 0.020
AX1 OAM CAH single 1.426 0.020
AX1 CAH OAL single 1.426 0.020
AX1 OAL CAP single 1.370 0.020
AX1 CAP CAF double 1.390 0.020
AX1 CAF CAE single 1.390 0.020
AX1 CAE CAO double 1.390 0.020
AX1 CAO CAS single 1.490 0.020
AX1 CAS NAK single 1.340 0.020
AX1 CAS CAR double 1.490 0.020
AX1 NAK CAU single 1.340 0.020
AX1 CAU NAI single 1.355 0.020
AX1 CAU CAV double 1.490 0.020
AX1 NAI CAN double 1.350 0.020
AX1 NAB CAN single 1.355 0.020
AX1 CAN NAJ single 1.337 0.020
AX1 NAJ CAT single 1.337 0.020
AX1 OAC CAT double 1.250 0.020
AX1 CAT CAV single 1.490 0.020
AX1 CAV CAR single 1.490 0.020
AX1 CAR CAD single 1.335 0.020
AX1 CAD NAA triple 1.158 0.020
AX1 HAG CAG single 1.083 0.020
AX1 HAH CAH single 1.092 0.020
AX1 HAHA CAH single 1.092 0.020
AX1 HAF CAF single 1.083 0.020
AX1 HAE CAE single 1.083 0.020
AX1 HNAK NAK single 1.040 0.020
AX1 HNAB NAB single 1.010 0.020
AX1 HNAA NAB single 1.010 0.020
AX1 HNAJ NAJ single 1.040 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
AX1 NAA CAD CAR 180.000 3.000
AX1 CAD CAR CAV 108.000 3.000
AX1 CAD CAR CAS 108.000 3.000
AX1 CAV CAR CAS 108.000 3.000
AX1 CAR CAV CAT 132.000 3.000
AX1 CAR CAV CAU 108.000 3.000
AX1 CAT CAV CAU 120.000 3.000
AX1 CAV CAT OAC 120.000 3.000
AX1 CAV CAT NAJ 120.000 3.000
AX1 OAC CAT NAJ 120.000 3.000
AX1 CAT NAJ HNAJ 120.000 3.000
AX1 CAT NAJ CAN 120.000 3.000
AX1 HNAJ NAJ CAN 120.000 3.000
AX1 NAJ CAN NAB 120.000 3.000
AX1 NAJ CAN NAI 120.000 3.000
AX1 NAB CAN NAI 120.000 3.000
AX1 CAN NAB HNAA 120.000 3.000
AX1 CAN NAB HNAB 120.000 3.000
AX1 HNAA NAB HNAB 120.000 3.000
AX1 CAN NAI CAU 120.000 3.000
AX1 CAV CAU NAK 108.000 3.000
AX1 CAV CAU NAI 120.000 3.000
AX1 NAK CAU NAI 132.000 3.000
AX1 CAU NAK HNAK 126.000 3.000
AX1 CAU NAK CAS 108.000 3.000
AX1 HNAK NAK CAS 126.000 3.000
AX1 CAR CAS CAO 126.000 3.000
AX1 CAR CAS NAK 108.000 3.000
AX1 CAO CAS NAK 108.000 3.000
AX1 CAS CAO CAG 120.000 3.000
AX1 CAS CAO CAE 120.000 3.000
AX1 CAG CAO CAE 120.000 3.000
AX1 CAO CAG HAG 120.000 3.000
AX1 CAO CAG CAQ 120.000 3.000
AX1 HAG CAG CAQ 120.000 3.000
AX1 CAO CAE HAE 120.000 3.000
AX1 CAO CAE CAF 120.000 3.000
AX1 HAE CAE CAF 120.000 3.000
AX1 CAE CAF HAF 120.000 3.000
AX1 CAE CAF CAP 120.000 3.000
AX1 HAF CAF CAP 120.000 3.000
AX1 CAF CAP CAQ 120.000 3.000
AX1 CAF CAP OAL 120.000 3.000
AX1 CAQ CAP OAL 120.000 3.000
AX1 CAP CAQ CAG 120.000 3.000
AX1 CAP CAQ OAM 120.000 3.000
AX1 CAG CAQ OAM 120.000 3.000
AX1 CAP OAL CAH 120.000 3.000
AX1 OAL CAH HAHA 109.470 3.000
AX1 OAL CAH HAH 109.470 3.000
AX1 OAL CAH OAM 109.500 3.000
AX1 HAHA CAH HAH 107.900 3.000
AX1 HAHA CAH OAM 109.470 3.000
AX1 HAH CAH OAM 109.470 3.000
AX1 CAH OAM CAQ 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
AX1 var_1 NAA CAD CAR CAS 4.967 20.000 1
AX1 CONST_1 CAD CAR CAV CAU 180.000 0.000 0
AX1 CONST_2 CAR CAV CAT NAJ 180.000 0.000 0
AX1 CONST_3 CAV CAT NAJ CAN 0.000 0.000 0
AX1 CONST_4 CAT NAJ CAN NAI 0.000 0.000 0
AX1 CONST_5 NAJ CAN NAB HNAB -179.962 0.000 0
AX1 CONST_6 NAJ CAN NAI CAU 0.000 0.000 0
AX1 CONST_7 CAR CAV CAU NAK 0.000 0.000 0
AX1 CONST_8 CAV CAU NAI CAN 0.000 0.000 0
AX1 CONST_9 CAV CAU NAK CAS 0.000 0.000 0
AX1 CONST_10 CAD CAR CAS CAO 0.000 0.000 0
AX1 CONST_11 CAR CAS NAK CAU 0.000 0.000 0
AX1 var_2 CAR CAS CAO CAE 44.649 20.000 1
AX1 CONST_12 CAS CAO CAG CAQ 180.000 0.000 0
AX1 CONST_13 CAO CAG CAQ CAP 0.000 0.000 0
AX1 CONST_14 CAS CAO CAE CAF 180.000 0.000 0
AX1 CONST_15 CAO CAE CAF CAP 0.000 0.000 0
AX1 CONST_16 CAE CAF CAP OAL 180.000 0.000 0
AX1 CONST_17 CAF CAP CAQ CAG 0.000 0.000 0
AX1 var_3 CAP CAQ OAM CAH 30.000 20.000 1
AX1 var_4 CAF CAP OAL CAH 150.000 20.000 1
AX1 var_5 CAP OAL CAH OAM 30.000 20.000 1
AX1 var_6 OAL CAH OAM CAQ -30.000 20.000 1
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
AX1 plan-1 CAG 0.020
AX1 plan-1 CAQ 0.020
AX1 plan-1 CAO 0.020
AX1 plan-1 HAG 0.020
AX1 plan-1 CAP 0.020
AX1 plan-1 CAF 0.020
AX1 plan-1 CAE 0.020
AX1 plan-1 OAM 0.020
AX1 plan-1 OAL 0.020
AX1 plan-1 HAF 0.020
AX1 plan-1 HAE 0.020
AX1 plan-1 CAS 0.020
AX1 plan-2 CAS 0.020
AX1 plan-2 CAO 0.020
AX1 plan-2 NAK 0.020
AX1 plan-2 CAR 0.020
AX1 plan-2 CAU 0.020
AX1 plan-2 HNAK 0.020
AX1 plan-2 NAI 0.020
AX1 plan-2 CAV 0.020
AX1 plan-2 CAN 0.020
AX1 plan-2 NAJ 0.020
AX1 plan-2 CAT 0.020
AX1 plan-2 NAB 0.020
AX1 plan-2 HNAJ 0.020
AX1 plan-2 OAC 0.020
AX1 plan-2 CAD 0.020
AX1 plan-2 HNAA 0.020
AX1 plan-2 HNAB 0.020
AX1 plan-3 NAB 0.020
AX1 plan-3 CAN 0.020
AX1 plan-3 HNAB 0.020
AX1 plan-3 HNAA 0.020
# ------------------------------------------------------
|
