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
|
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
DX6 DX6 '2-amino-5-(2-phenylethyl)-3,7-dihydr' non-polymer 33 19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DX6
#
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
DX6 OAB O O 0.000 0.000 0.000 0.000
DX6 CAQ C CR6 0.000 0.101 1.141 0.418
DX6 NAM N NR16 0.000 1.276 1.600 0.907
DX6 HNAM H H 0.000 2.104 0.972 0.941
DX6 CAO C CR6 0.000 1.377 2.882 1.357
DX6 NAA N NH2 0.000 2.582 3.322 1.845
DX6 HNAB H H 0.000 3.385 2.704 1.859
DX6 HNAA H H 0.000 2.678 4.268 2.196
DX6 NAK N NRD6 0.000 0.355 3.706 1.354
DX6 CAS C CR56 0.000 -1.004 2.020 0.402
DX6 CAR C CR56 0.000 -0.843 3.325 0.888
DX6 NAL N NR15 0.000 -2.049 3.953 0.766
DX6 HNAL H H 0.000 -2.241 4.935 1.049
DX6 CAH C CR15 0.000 -2.971 3.099 0.215
DX6 HAH H H 0.000 -4.006 3.346 0.010
DX6 CAP C CR5 0.000 -2.396 1.911 -0.031
DX6 CAJ C CH2 0.000 -3.059 0.698 -0.633
DX6 HAJ H H 0.000 -2.342 0.166 -1.261
DX6 HAJA H H 0.000 -3.910 1.012 -1.240
DX6 CAI C CH2 0.000 -3.542 -0.226 0.486
DX6 HAI H H 0.000 -4.258 0.309 1.114
DX6 HAIA H H 0.000 -2.690 -0.538 1.093
DX6 CAN C CR6 0.000 -4.205 -1.439 -0.114
DX6 CAF C CR16 0.000 -3.455 -2.563 -0.404
DX6 HAF H H 0.000 -2.392 -2.572 -0.200
DX6 CAG C CR16 0.000 -5.563 -1.427 -0.374
DX6 HAG H H 0.000 -6.150 -0.546 -0.146
DX6 CAE C CR16 0.000 -6.171 -2.540 -0.926
DX6 HAE H H 0.000 -7.234 -2.530 -1.130
DX6 CAC C CR16 0.000 -5.420 -3.664 -1.216
DX6 HAC H H 0.000 -5.896 -4.535 -1.648
DX6 CAD C CR16 0.000 -4.063 -3.676 -0.955
DX6 HAD H H 0.000 -3.476 -4.557 -1.182
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
DX6 OAB n/a CAQ START
DX6 CAQ OAB CAS .
DX6 NAM CAQ CAO .
DX6 HNAM NAM . .
DX6 CAO NAM NAK .
DX6 NAA CAO HNAA .
DX6 HNAB NAA . .
DX6 HNAA NAA . .
DX6 NAK CAO . .
DX6 CAS CAQ CAP .
DX6 CAR CAS NAL .
DX6 NAL CAR CAH .
DX6 HNAL NAL . .
DX6 CAH NAL HAH .
DX6 HAH CAH . .
DX6 CAP CAS CAJ .
DX6 CAJ CAP CAI .
DX6 HAJ CAJ . .
DX6 HAJA CAJ . .
DX6 CAI CAJ CAN .
DX6 HAI CAI . .
DX6 HAIA CAI . .
DX6 CAN CAI CAG .
DX6 CAF CAN HAF .
DX6 HAF CAF . .
DX6 CAG CAN CAE .
DX6 HAG CAG . .
DX6 CAE CAG CAC .
DX6 HAE CAE . .
DX6 CAC CAE CAD .
DX6 HAC CAC . .
DX6 CAD CAC HAD .
DX6 HAD CAD . END
DX6 CAF CAD . ADD
DX6 CAP CAH . ADD
DX6 CAR NAK . 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
DX6 CAF CAD double 1.390 0.020
DX6 CAF CAN single 1.390 0.020
DX6 CAD CAC single 1.390 0.020
DX6 CAC CAE double 1.390 0.020
DX6 CAE CAG single 1.390 0.020
DX6 CAG CAN double 1.390 0.020
DX6 CAN CAI single 1.511 0.020
DX6 CAI CAJ single 1.524 0.020
DX6 CAJ CAP single 1.510 0.020
DX6 CAP CAH double 1.387 0.020
DX6 CAP CAS single 1.490 0.020
DX6 CAH NAL single 1.350 0.020
DX6 NAL CAR single 1.340 0.020
DX6 CAR NAK single 1.355 0.020
DX6 CAR CAS double 1.490 0.020
DX6 NAK CAO double 1.350 0.020
DX6 CAS CAQ single 1.490 0.020
DX6 CAQ OAB double 1.250 0.020
DX6 NAM CAQ single 1.337 0.020
DX6 CAO NAM single 1.337 0.020
DX6 NAA CAO single 1.355 0.020
DX6 HAF CAF single 1.083 0.020
DX6 HAD CAD single 1.083 0.020
DX6 HAC CAC single 1.083 0.020
DX6 HAE CAE single 1.083 0.020
DX6 HAG CAG single 1.083 0.020
DX6 HAI CAI single 1.092 0.020
DX6 HAIA CAI single 1.092 0.020
DX6 HAJ CAJ single 1.092 0.020
DX6 HAJA CAJ single 1.092 0.020
DX6 HAH CAH single 1.083 0.020
DX6 HNAL NAL single 1.040 0.020
DX6 HNAM NAM single 1.040 0.020
DX6 HNAA NAA single 1.010 0.020
DX6 HNAB NAA single 1.010 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
DX6 OAB CAQ NAM 120.000 3.000
DX6 OAB CAQ CAS 120.000 3.000
DX6 NAM CAQ CAS 120.000 3.000
DX6 CAQ NAM HNAM 120.000 3.000
DX6 CAQ NAM CAO 120.000 3.000
DX6 HNAM NAM CAO 120.000 3.000
DX6 NAM CAO NAA 120.000 3.000
DX6 NAM CAO NAK 120.000 3.000
DX6 NAA CAO NAK 120.000 3.000
DX6 CAO NAA HNAB 120.000 3.000
DX6 CAO NAA HNAA 120.000 3.000
DX6 HNAB NAA HNAA 120.000 3.000
DX6 CAO NAK CAR 120.000 3.000
DX6 CAQ CAS CAR 120.000 3.000
DX6 CAQ CAS CAP 132.000 3.000
DX6 CAR CAS CAP 108.000 3.000
DX6 CAS CAR NAL 108.000 3.000
DX6 CAS CAR NAK 120.000 3.000
DX6 NAL CAR NAK 132.000 3.000
DX6 CAR NAL HNAL 126.000 3.000
DX6 CAR NAL CAH 108.000 3.000
DX6 HNAL NAL CAH 126.000 3.000
DX6 NAL CAH HAH 126.000 3.000
DX6 NAL CAH CAP 108.000 3.000
DX6 HAH CAH CAP 126.000 3.000
DX6 CAS CAP CAJ 126.000 3.000
DX6 CAS CAP CAH 108.000 3.000
DX6 CAJ CAP CAH 126.000 3.000
DX6 CAP CAJ HAJ 109.470 3.000
DX6 CAP CAJ HAJA 109.470 3.000
DX6 CAP CAJ CAI 109.470 3.000
DX6 HAJ CAJ HAJA 107.900 3.000
DX6 HAJ CAJ CAI 109.470 3.000
DX6 HAJA CAJ CAI 109.470 3.000
DX6 CAJ CAI HAI 109.470 3.000
DX6 CAJ CAI HAIA 109.470 3.000
DX6 CAJ CAI CAN 109.470 3.000
DX6 HAI CAI HAIA 107.900 3.000
DX6 HAI CAI CAN 109.470 3.000
DX6 HAIA CAI CAN 109.470 3.000
DX6 CAI CAN CAF 120.000 3.000
DX6 CAI CAN CAG 120.000 3.000
DX6 CAF CAN CAG 120.000 3.000
DX6 CAN CAF HAF 120.000 3.000
DX6 CAN CAF CAD 120.000 3.000
DX6 HAF CAF CAD 120.000 3.000
DX6 CAN CAG HAG 120.000 3.000
DX6 CAN CAG CAE 120.000 3.000
DX6 HAG CAG CAE 120.000 3.000
DX6 CAG CAE HAE 120.000 3.000
DX6 CAG CAE CAC 120.000 3.000
DX6 HAE CAE CAC 120.000 3.000
DX6 CAE CAC HAC 120.000 3.000
DX6 CAE CAC CAD 120.000 3.000
DX6 HAC CAC CAD 120.000 3.000
DX6 CAC CAD HAD 120.000 3.000
DX6 CAC CAD CAF 120.000 3.000
DX6 HAD CAD 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
DX6 CONST_1 OAB CAQ NAM CAO 180.000 0.000 0
DX6 CONST_2 CAQ NAM CAO NAK 0.000 0.000 0
DX6 CONST_3 NAM CAO NAA HNAA -179.194 0.000 0
DX6 CONST_4 NAM CAO NAK CAR 0.000 0.000 0
DX6 CONST_5 OAB CAQ CAS CAP 0.000 0.000 0
DX6 CONST_6 CAQ CAS CAR NAL 180.000 0.000 0
DX6 CONST_7 CAS CAR NAK CAO 0.000 0.000 0
DX6 CONST_8 CAS CAR NAL CAH 0.000 0.000 0
DX6 CONST_9 CAR NAL CAH CAP 0.000 0.000 0
DX6 CONST_10 CAQ CAS CAP CAJ 0.000 0.000 0
DX6 CONST_11 CAS CAP CAH NAL 0.000 0.000 0
DX6 var_1 CAS CAP CAJ CAI 84.724 20.000 2
DX6 var_2 CAP CAJ CAI CAN 179.997 20.000 3
DX6 var_3 CAJ CAI CAN CAG -90.049 20.000 2
DX6 CONST_12 CAI CAN CAF CAD 180.000 0.000 0
DX6 CONST_13 CAN CAF CAD CAC 0.000 0.000 0
DX6 CONST_14 CAI CAN CAG CAE 180.000 0.000 0
DX6 CONST_15 CAN CAG CAE CAC 0.000 0.000 0
DX6 CONST_16 CAG CAE CAC CAD 0.000 0.000 0
DX6 CONST_17 CAE CAC CAD CAF 0.000 0.000 0
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
DX6 plan-1 CAF 0.020
DX6 plan-1 CAD 0.020
DX6 plan-1 CAN 0.020
DX6 plan-1 HAF 0.020
DX6 plan-1 CAC 0.020
DX6 plan-1 CAE 0.020
DX6 plan-1 CAG 0.020
DX6 plan-1 HAD 0.020
DX6 plan-1 HAC 0.020
DX6 plan-1 HAE 0.020
DX6 plan-1 HAG 0.020
DX6 plan-1 CAI 0.020
DX6 plan-2 CAP 0.020
DX6 plan-2 CAJ 0.020
DX6 plan-2 CAH 0.020
DX6 plan-2 CAS 0.020
DX6 plan-2 NAL 0.020
DX6 plan-2 HAH 0.020
DX6 plan-2 CAR 0.020
DX6 plan-2 HNAL 0.020
DX6 plan-2 NAK 0.020
DX6 plan-2 CAQ 0.020
DX6 plan-2 NAM 0.020
DX6 plan-2 CAO 0.020
DX6 plan-2 OAB 0.020
DX6 plan-2 HNAM 0.020
DX6 plan-2 NAA 0.020
DX6 plan-2 HNAB 0.020
DX6 plan-2 HNAA 0.020
DX6 plan-3 NAA 0.020
DX6 plan-3 CAO 0.020
DX6 plan-3 HNAA 0.020
DX6 plan-3 HNAB 0.020
# ------------------------------------------------------
|
