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
|
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
DX2 DX2 '6-phenylpteridine-2,4,7-triamine ' non-polymer 30 19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DX2
#
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
DX2 NAB N NH2 0.000 0.000 0.000 0.000
DX2 HNAB H H 0.000 0.520 -0.872 -0.009
DX2 HNAA H H 0.000 0.511 0.877 0.007
DX2 C7 C CR6 0.000 -1.383 -0.007 0.002
DX2 N8 N NRD6 0.000 -2.046 1.124 -0.159
DX2 C8A C CR66 0.000 -3.382 1.114 -0.156
DX2 N1 N NRD6 0.000 -4.090 2.241 -0.316
DX2 C2 C CR6 0.000 -5.410 2.210 -0.310
DX2 N3 N NRD6 0.000 -6.102 1.087 -0.149
DX2 N2 N NH2 0.000 -6.100 3.395 -0.479
DX2 HN2A H H 0.000 -7.115 3.404 -0.479
DX2 HN2 H H 0.000 -5.600 4.269 -0.606
DX2 C4A C CR66 0.000 -4.076 -0.108 0.020
DX2 C4 C CR6 0.000 -5.495 -0.080 0.017
DX2 N4 N NH2 0.000 -6.224 -1.237 0.189
DX2 HN4A H H 0.000 -5.753 -2.126 0.316
DX2 HN4 H H 0.000 -7.238 -1.210 0.191
DX2 N5 N NRD6 0.000 -3.401 -1.243 0.181
DX2 C6 C CR6 0.000 -2.080 -1.225 0.177
DX2 CAN C CR6 0.000 -1.324 -2.488 0.357
DX2 CAG C CR16 0.000 -0.220 -2.527 1.207
DX2 HAG H H 0.000 0.089 -1.635 1.738
DX2 CAH C CR16 0.000 -1.716 -3.641 -0.323
DX2 HAH H H 0.000 -2.573 -3.616 -0.984
DX2 CAF C CR16 0.000 -1.008 -4.813 -0.152
DX2 HAF H H 0.000 -1.310 -5.709 -0.680
DX2 CAD C CR16 0.000 0.087 -4.846 0.693
DX2 HAD H H 0.000 0.638 -5.768 0.824
DX2 CAE C CR16 0.000 0.480 -3.706 1.370
DX2 HAE H H 0.000 1.338 -3.738 2.030
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
DX2 NAB n/a C7 START
DX2 HNAB NAB . .
DX2 HNAA NAB . .
DX2 C7 NAB N8 .
DX2 N8 C7 C8A .
DX2 C8A N8 C4A .
DX2 N1 C8A C2 .
DX2 C2 N1 N2 .
DX2 N3 C2 . .
DX2 N2 C2 HN2 .
DX2 HN2A N2 . .
DX2 HN2 N2 . .
DX2 C4A C8A N5 .
DX2 C4 C4A N4 .
DX2 N4 C4 HN4 .
DX2 HN4A N4 . .
DX2 HN4 N4 . .
DX2 N5 C4A C6 .
DX2 C6 N5 CAN .
DX2 CAN C6 CAH .
DX2 CAG CAN HAG .
DX2 HAG CAG . .
DX2 CAH CAN CAF .
DX2 HAH CAH . .
DX2 CAF CAH CAD .
DX2 HAF CAF . .
DX2 CAD CAF CAE .
DX2 HAD CAD . .
DX2 CAE CAD HAE .
DX2 HAE CAE . END
DX2 C4 N3 . ADD
DX2 C6 C7 . ADD
DX2 CAG CAE . 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
DX2 C4 N3 double 1.350 0.020
DX2 C4 C4A single 1.490 0.020
DX2 N4 C4 single 1.355 0.020
DX2 C6 C7 double 1.487 0.020
DX2 CAN C6 single 1.487 0.020
DX2 C6 N5 single 1.350 0.020
DX2 N8 C7 single 1.350 0.020
DX2 C7 NAB single 1.355 0.020
DX2 C2 N1 double 1.350 0.020
DX2 N1 C8A single 1.350 0.020
DX2 N2 C2 single 1.355 0.020
DX2 N3 C2 single 1.350 0.020
DX2 CAG CAE double 1.390 0.020
DX2 CAG CAN single 1.390 0.020
DX2 CAE CAD single 1.390 0.020
DX2 CAD CAF double 1.390 0.020
DX2 CAF CAH single 1.390 0.020
DX2 CAH CAN double 1.390 0.020
DX2 N5 C4A double 1.350 0.020
DX2 C4A C8A single 1.490 0.020
DX2 C8A N8 double 1.350 0.020
DX2 HN2 N2 single 1.010 0.020
DX2 HN2A N2 single 1.010 0.020
DX2 HAG CAG single 1.083 0.020
DX2 HAE CAE single 1.083 0.020
DX2 HAD CAD single 1.083 0.020
DX2 HAF CAF single 1.083 0.020
DX2 HAH CAH single 1.083 0.020
DX2 HN4 N4 single 1.010 0.020
DX2 HN4A N4 single 1.010 0.020
DX2 HNAB NAB single 1.010 0.020
DX2 HNAA NAB 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
DX2 HNAB NAB HNAA 120.000 3.000
DX2 HNAB NAB C7 120.000 3.000
DX2 HNAA NAB C7 120.000 3.000
DX2 NAB C7 N8 120.000 3.000
DX2 NAB C7 C6 120.000 3.000
DX2 N8 C7 C6 120.000 3.000
DX2 C7 N8 C8A 120.000 3.000
DX2 N8 C8A N1 120.000 3.000
DX2 N8 C8A C4A 120.000 3.000
DX2 N1 C8A C4A 120.000 3.000
DX2 C8A N1 C2 120.000 3.000
DX2 N1 C2 N3 120.000 3.000
DX2 N1 C2 N2 120.000 3.000
DX2 N3 C2 N2 120.000 3.000
DX2 C2 N3 C4 120.000 3.000
DX2 C2 N2 HN2A 120.000 3.000
DX2 C2 N2 HN2 120.000 3.000
DX2 HN2A N2 HN2 120.000 3.000
DX2 C8A C4A C4 120.000 3.000
DX2 C8A C4A N5 120.000 3.000
DX2 C4 C4A N5 120.000 3.000
DX2 C4A C4 N4 120.000 3.000
DX2 C4A C4 N3 120.000 3.000
DX2 N4 C4 N3 120.000 3.000
DX2 C4 N4 HN4A 120.000 3.000
DX2 C4 N4 HN4 120.000 3.000
DX2 HN4A N4 HN4 120.000 3.000
DX2 C4A N5 C6 120.000 3.000
DX2 N5 C6 CAN 120.000 3.000
DX2 N5 C6 C7 120.000 3.000
DX2 CAN C6 C7 120.000 3.000
DX2 C6 CAN CAG 120.000 3.000
DX2 C6 CAN CAH 120.000 3.000
DX2 CAG CAN CAH 120.000 3.000
DX2 CAN CAG HAG 120.000 3.000
DX2 CAN CAG CAE 120.000 3.000
DX2 HAG CAG CAE 120.000 3.000
DX2 CAN CAH HAH 120.000 3.000
DX2 CAN CAH CAF 120.000 3.000
DX2 HAH CAH CAF 120.000 3.000
DX2 CAH CAF HAF 120.000 3.000
DX2 CAH CAF CAD 120.000 3.000
DX2 HAF CAF CAD 120.000 3.000
DX2 CAF CAD HAD 120.000 3.000
DX2 CAF CAD CAE 120.000 3.000
DX2 HAD CAD CAE 120.000 3.000
DX2 CAD CAE HAE 120.000 3.000
DX2 CAD CAE CAG 120.000 3.000
DX2 HAE CAE CAG 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
DX2 CONST_1 HNAA NAB C7 N8 8.665 0.000 0
DX2 CONST_2 NAB C7 N8 C8A 180.000 0.000 0
DX2 CONST_3 C7 N8 C8A C4A 0.000 0.000 0
DX2 CONST_4 N8 C8A N1 C2 180.000 0.000 0
DX2 CONST_5 C8A N1 C2 N2 180.000 0.000 0
DX2 CONST_6 N1 C2 N3 C4 0.000 0.000 0
DX2 CONST_7 N1 C2 N2 HN2 0.057 0.000 0
DX2 CONST_8 N8 C8A C4A N5 0.000 0.000 0
DX2 CONST_9 C8A C4A C4 N4 180.000 0.000 0
DX2 CONST_10 C4A C4 N3 C2 0.000 0.000 0
DX2 CONST_11 C4A C4 N4 HN4 179.738 0.000 0
DX2 CONST_12 C8A C4A N5 C6 0.000 0.000 0
DX2 CONST_13 C4A N5 C6 CAN 180.000 0.000 0
DX2 CONST_14 N5 C6 C7 NAB 180.000 0.000 0
DX2 CONST_15 N5 C6 CAN CAH 0.000 0.000 0
DX2 CONST_16 C6 CAN CAG CAE 180.000 0.000 0
DX2 CONST_17 CAN CAG CAE CAD 0.000 0.000 0
DX2 CONST_18 C6 CAN CAH CAF 180.000 0.000 0
DX2 CONST_19 CAN CAH CAF CAD 0.000 0.000 0
DX2 CONST_20 CAH CAF CAD CAE 0.000 0.000 0
DX2 CONST_21 CAF CAD CAE CAG 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
DX2 plan-1 C4 0.020
DX2 plan-1 N3 0.020
DX2 plan-1 C4A 0.020
DX2 plan-1 N4 0.020
DX2 plan-1 N1 0.020
DX2 plan-1 C2 0.020
DX2 plan-1 C8A 0.020
DX2 plan-1 N5 0.020
DX2 plan-1 N2 0.020
DX2 plan-1 N8 0.020
DX2 plan-1 C7 0.020
DX2 plan-1 C6 0.020
DX2 plan-1 CAN 0.020
DX2 plan-1 NAB 0.020
DX2 plan-1 HN4A 0.020
DX2 plan-1 HN4 0.020
DX2 plan-1 HN2A 0.020
DX2 plan-1 HN2 0.020
DX2 plan-1 HNAB 0.020
DX2 plan-1 HNAA 0.020
DX2 plan-2 N2 0.020
DX2 plan-2 C2 0.020
DX2 plan-2 HN2 0.020
DX2 plan-2 HN2A 0.020
DX2 plan-3 CAG 0.020
DX2 plan-3 CAE 0.020
DX2 plan-3 CAN 0.020
DX2 plan-3 HAG 0.020
DX2 plan-3 CAD 0.020
DX2 plan-3 CAF 0.020
DX2 plan-3 CAH 0.020
DX2 plan-3 HAE 0.020
DX2 plan-3 HAD 0.020
DX2 plan-3 HAF 0.020
DX2 plan-3 HAH 0.020
DX2 plan-3 C6 0.020
DX2 plan-4 N4 0.020
DX2 plan-4 C4 0.020
DX2 plan-4 HN4 0.020
DX2 plan-4 HN4A 0.020
DX2 plan-5 NAB 0.020
DX2 plan-5 C7 0.020
DX2 plan-5 HNAB 0.020
DX2 plan-5 HNAA 0.020
# ------------------------------------------------------
|
