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
|
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
DBW DBW '4,14-dihydro-8H-[1,3]dioxolo[4,5-g]i' non-polymer 38 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DBW
#
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
DBW O23 O OH1 0.000 0.000 0.000 0.000
DBW HO23 H H 0.000 0.343 0.106 0.898
DBW C21 C CR6 0.000 -1.350 -0.167 0.047
DBW C18 C CR16 0.000 -1.883 -1.444 0.142
DBW H18 H H 0.000 -1.227 -2.304 0.176
DBW C14 C CR16 0.000 -3.251 -1.616 0.192
DBW H14 H H 0.000 -3.669 -2.612 0.273
DBW C9 C CR66 0.000 -4.097 -0.503 0.139
DBW C4 C CR16 0.000 -5.552 -0.680 0.195
DBW H4 H H 0.000 -5.975 -1.674 0.279
DBW C17 C CR6 0.000 -2.186 0.943 -0.012
DBW O22 O OH1 0.000 -1.651 2.190 -0.117
DBW HO22 H H 0.000 -1.501 2.551 0.767
DBW C13 C CR66 0.000 -3.563 0.785 0.036
DBW C7 C CH2 0.000 -4.445 1.993 -0.031
DBW H7 H H 0.000 -4.217 2.506 -0.967
DBW H7A H H 0.000 -4.176 2.635 0.810
DBW N3 N NR66 0.000 -5.869 1.690 0.024
DBW C1 C CR66 0.000 -6.370 0.410 0.142
DBW C8 C CR16 0.000 -6.752 2.745 -0.044
DBW H8 H H 0.000 -6.368 3.754 -0.142
DBW C11 C CR16 0.000 -8.076 2.547 0.009
DBW H11 H H 0.000 -8.744 3.398 -0.049
DBW C5 C CR6 0.000 -8.616 1.244 0.138
DBW C10 C CH2 0.000 -10.115 1.110 0.199
DBW H10 H H 0.000 -10.561 1.779 -0.540
DBW H10A H H 0.000 -10.456 1.394 1.197
DBW C15 C C 0.000 -10.529 -0.308 -0.089
DBW O19 O O2 0.000 -11.775 -0.728 -0.446
DBW C20 C CH2 0.000 -11.772 -2.152 -0.219
DBW H20 H H 0.000 -12.345 -2.700 -0.970
DBW H20A H H 0.000 -12.129 -2.421 0.777
DBW O16 O O2 0.000 -10.375 -2.488 -0.338
DBW C12 C C 0.000 -9.707 -1.343 -0.025
DBW C6 C CH2 0.000 -8.252 -1.233 0.345
DBW H6A H H 0.000 -7.669 -1.879 -0.315
DBW H6 H H 0.000 -8.123 -1.560 1.379
DBW C2 C CR6 0.000 -7.778 0.190 0.204
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
DBW O23 n/a C21 START
DBW HO23 O23 . .
DBW C21 O23 C17 .
DBW C18 C21 C14 .
DBW H18 C18 . .
DBW C14 C18 C9 .
DBW H14 C14 . .
DBW C9 C14 C4 .
DBW C4 C9 H4 .
DBW H4 C4 . .
DBW C17 C21 C13 .
DBW O22 C17 HO22 .
DBW HO22 O22 . .
DBW C13 C17 C7 .
DBW C7 C13 N3 .
DBW H7 C7 . .
DBW H7A C7 . .
DBW N3 C7 C8 .
DBW C1 N3 . .
DBW C8 N3 C11 .
DBW H8 C8 . .
DBW C11 C8 C5 .
DBW H11 C11 . .
DBW C5 C11 C10 .
DBW C10 C5 C15 .
DBW H10 C10 . .
DBW H10A C10 . .
DBW C15 C10 O19 .
DBW O19 C15 C20 .
DBW C20 O19 O16 .
DBW H20 C20 . .
DBW H20A C20 . .
DBW O16 C20 C12 .
DBW C12 O16 C6 .
DBW C6 C12 C2 .
DBW H6A C6 . .
DBW H6 C6 . .
DBW C2 C6 . END
DBW C1 C2 . ADD
DBW C1 C4 . ADD
DBW C2 C5 . ADD
DBW C9 C13 . ADD
DBW C12 C15 . 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
DBW C1 C2 single 1.490 0.020
DBW C1 N3 single 1.379 0.020
DBW C1 C4 double 1.390 0.020
DBW C2 C5 double 1.487 0.020
DBW C2 C6 single 1.511 0.020
DBW N3 C7 single 1.457 0.020
DBW C8 N3 single 1.378 0.020
DBW C4 C9 single 1.390 0.020
DBW C10 C5 single 1.511 0.020
DBW C5 C11 single 1.390 0.020
DBW C6 C12 single 1.510 0.020
DBW C7 C13 single 1.457 0.020
DBW C11 C8 double 1.390 0.020
DBW C9 C13 double 1.490 0.020
DBW C9 C14 single 1.390 0.020
DBW C15 C10 single 1.510 0.020
DBW C12 C15 double 1.330 0.020
DBW C12 O16 single 1.454 0.020
DBW C13 C17 single 1.490 0.020
DBW C14 C18 double 1.390 0.020
DBW O19 C15 single 1.454 0.020
DBW O16 C20 single 1.426 0.020
DBW C17 C21 double 1.487 0.020
DBW O22 C17 single 1.362 0.020
DBW C18 C21 single 1.390 0.020
DBW C20 O19 single 1.426 0.020
DBW C21 O23 single 1.362 0.020
DBW H4 C4 single 1.083 0.020
DBW H6 C6 single 1.092 0.020
DBW H7 C7 single 1.092 0.020
DBW H8 C8 single 1.083 0.020
DBW H10 C10 single 1.092 0.020
DBW H11 C11 single 1.083 0.020
DBW H14 C14 single 1.083 0.020
DBW H18 C18 single 1.083 0.020
DBW H20 C20 single 1.092 0.020
DBW H20A C20 single 1.092 0.020
DBW HO22 O22 single 0.967 0.020
DBW HO23 O23 single 0.967 0.020
DBW H10A C10 single 1.092 0.020
DBW H6A C6 single 1.092 0.020
DBW H7A C7 single 1.092 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
DBW HO23 O23 C21 109.470 3.000
DBW O23 C21 C18 120.000 3.000
DBW O23 C21 C17 120.000 3.000
DBW C18 C21 C17 120.000 3.000
DBW C21 C18 H18 120.000 3.000
DBW C21 C18 C14 120.000 3.000
DBW H18 C18 C14 120.000 3.000
DBW C18 C14 H14 120.000 3.000
DBW C18 C14 C9 120.000 3.000
DBW H14 C14 C9 120.000 3.000
DBW C14 C9 C4 120.000 3.000
DBW C14 C9 C13 120.000 3.000
DBW C4 C9 C13 120.000 3.000
DBW C9 C4 H4 120.000 3.000
DBW C9 C4 C1 120.000 3.000
DBW H4 C4 C1 120.000 3.000
DBW C21 C17 O22 120.000 3.000
DBW C21 C17 C13 120.000 3.000
DBW O22 C17 C13 120.000 3.000
DBW C17 O22 HO22 109.470 3.000
DBW C17 C13 C7 120.000 3.000
DBW C17 C13 C9 120.000 3.000
DBW C7 C13 C9 120.000 3.000
DBW C13 C7 H7 109.470 3.000
DBW C13 C7 H7A 109.470 3.000
DBW C13 C7 N3 109.500 3.000
DBW H7 C7 H7A 107.900 3.000
DBW H7 C7 N3 109.500 3.000
DBW H7A C7 N3 109.500 3.000
DBW C7 N3 C1 120.000 3.000
DBW C7 N3 C8 120.000 3.000
DBW C1 N3 C8 120.000 3.000
DBW N3 C1 C2 120.000 3.000
DBW N3 C1 C4 120.000 3.000
DBW C2 C1 C4 120.000 3.000
DBW N3 C8 H8 120.000 3.000
DBW N3 C8 C11 120.000 3.000
DBW H8 C8 C11 120.000 3.000
DBW C8 C11 H11 120.000 3.000
DBW C8 C11 C5 120.000 3.000
DBW H11 C11 C5 120.000 3.000
DBW C11 C5 C10 120.000 3.000
DBW C11 C5 C2 120.000 3.000
DBW C10 C5 C2 120.000 3.000
DBW C5 C10 H10 109.470 3.000
DBW C5 C10 H10A 109.470 3.000
DBW C5 C10 C15 109.470 3.000
DBW H10 C10 H10A 107.900 3.000
DBW H10 C10 C15 109.470 3.000
DBW H10A C10 C15 109.470 3.000
DBW C10 C15 O19 120.000 3.000
DBW C10 C15 C12 120.000 3.000
DBW O19 C15 C12 120.000 3.000
DBW C15 O19 C20 120.000 3.000
DBW O19 C20 H20 109.470 3.000
DBW O19 C20 H20A 109.470 3.000
DBW O19 C20 O16 109.500 3.000
DBW H20 C20 H20A 107.900 3.000
DBW H20 C20 O16 109.470 3.000
DBW H20A C20 O16 109.470 3.000
DBW C20 O16 C12 120.000 3.000
DBW O16 C12 C6 120.000 3.000
DBW O16 C12 C15 120.000 3.000
DBW C6 C12 C15 120.000 3.000
DBW C12 C6 H6A 109.470 3.000
DBW C12 C6 H6 109.470 3.000
DBW C12 C6 C2 109.470 3.000
DBW H6A C6 H6 107.900 3.000
DBW H6A C6 C2 109.470 3.000
DBW H6 C6 C2 109.470 3.000
DBW C6 C2 C1 120.000 3.000
DBW C6 C2 C5 120.000 3.000
DBW C1 C2 C5 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
DBW var_1 HO23 O23 C21 C17 89.998 20.000 1
DBW CONST_1 O23 C21 C18 C14 180.000 0.000 0
DBW CONST_2 C21 C18 C14 C9 0.000 0.000 0
DBW CONST_3 C18 C14 C9 C4 180.000 0.000 0
DBW CONST_4 C14 C9 C13 C17 0.000 0.000 0
DBW CONST_5 C14 C9 C4 C1 180.000 0.000 0
DBW CONST_6 O23 C21 C17 C13 180.000 0.000 0
DBW var_2 C21 C17 O22 HO22 -90.009 20.000 1
DBW CONST_7 C21 C17 C13 C7 180.000 0.000 0
DBW CONST_8 C17 C13 C7 N3 180.000 0.000 0
DBW CONST_9 C13 C7 N3 C8 180.000 0.000 0
DBW CONST_10 C7 N3 C1 C2 180.000 0.000 0
DBW CONST_11 N3 C1 C2 C6 180.000 0.000 0
DBW CONST_12 N3 C1 C4 C9 0.000 0.000 0
DBW CONST_13 C7 N3 C8 C11 180.000 0.000 0
DBW CONST_14 N3 C8 C11 C5 0.000 0.000 0
DBW CONST_15 C8 C11 C5 C10 180.000 0.000 0
DBW var_3 C11 C5 C10 C15 150.000 20.000 2
DBW var_4 C5 C10 C15 O19 -150.000 20.000 3
DBW var_5 C10 C15 O19 C20 -150.000 20.000 1
DBW var_6 C15 O19 C20 O16 -30.000 20.000 1
DBW var_7 O19 C20 O16 C12 30.000 20.000 1
DBW var_8 C20 O16 C12 C6 150.000 20.000 1
DBW var_9 O16 C12 C15 C10 180.000 20.000 1
DBW var_10 O16 C12 C6 C2 150.000 20.000 3
DBW var_11 C12 C6 C2 C1 -150.000 20.000 2
DBW CONST_16 C6 C2 C5 C11 180.000 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
DBW plan-1 C1 0.020
DBW plan-1 C2 0.020
DBW plan-1 N3 0.020
DBW plan-1 C4 0.020
DBW plan-1 C7 0.020
DBW plan-1 C5 0.020
DBW plan-1 C6 0.020
DBW plan-1 C8 0.020
DBW plan-1 C11 0.020
DBW plan-1 C9 0.020
DBW plan-1 H4 0.020
DBW plan-1 C10 0.020
DBW plan-1 H8 0.020
DBW plan-1 C13 0.020
DBW plan-1 C14 0.020
DBW plan-1 C17 0.020
DBW plan-1 C18 0.020
DBW plan-1 C21 0.020
DBW plan-1 H11 0.020
DBW plan-1 H14 0.020
DBW plan-1 O22 0.020
DBW plan-1 H18 0.020
DBW plan-1 O23 0.020
DBW plan-2 C12 0.020
DBW plan-2 C6 0.020
DBW plan-2 C15 0.020
DBW plan-2 O16 0.020
DBW plan-3 C15 0.020
DBW plan-3 C10 0.020
DBW plan-3 C12 0.020
DBW plan-3 O19 0.020
# ------------------------------------------------------
|
