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
|
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
MOC MOC '"CARBAMIC ACID 2,6-DIAMINO-5-METHYL-' non-polymer 38 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MOC
#
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
MOC O11 O O 0.000 0.000 0.000 0.000
MOC C11 C C 0.000 -0.702 -0.990 0.033
MOC N12 N NH2 0.000 -0.142 -2.215 -0.016
MOC H122 H H 0.000 -0.723 -3.045 0.012
MOC H121 H H 0.000 0.864 -2.315 -0.080
MOC O10 O O2 0.000 -2.040 -0.864 0.117
MOC C10 C CH2 0.000 -2.643 0.454 0.170
MOC H101 H H 0.000 -2.382 1.010 -0.733
MOC H102 H H 0.000 -2.271 0.990 1.045
MOC C9 C CR5 0.000 -4.141 0.318 0.262
MOC C9A C CR5 0.000 -5.008 0.258 -0.783
MOC N4 N NR5 0.000 -6.269 0.130 -0.308
MOC C3 C CH2 0.000 -7.241 0.053 -1.413
MOC H31 H H 0.000 -8.117 0.675 -1.215
MOC H32 H H 0.000 -7.559 -0.976 -1.590
MOC C2 C CH1 0.000 -6.500 0.586 -2.656
MOC H2 H H 0.000 -6.662 1.666 -2.776
MOC N2 N NH2 0.000 -6.907 -0.142 -3.864
MOC HN22 H H 0.000 -6.248 -0.743 -4.345
MOC HN21 H H 0.000 -7.849 -0.048 -4.225
MOC C1 C CH2 0.000 -5.027 0.287 -2.299
MOC H12 H H 0.000 -4.735 -0.673 -2.730
MOC H11 H H 0.000 -4.386 1.074 -2.701
MOC C8A C CR56 0.000 -4.898 0.230 1.444
MOC C4A C CR56 0.000 -6.227 0.115 1.063
MOC C8 C CR6 0.000 -4.547 0.240 2.876
MOC O8 O O 0.000 -3.388 0.337 3.223
MOC C7 C CR6 0.000 -5.624 0.128 3.895
MOC N7 N NH2 0.000 -5.306 0.136 5.237
MOC HN72 H H 0.000 -6.022 -0.030 5.936
MOC HN71 H H 0.000 -4.352 0.307 5.538
MOC C6 C CR6 0.000 -6.916 0.018 3.511
MOC CM6 C CH3 0.000 -7.997 -0.094 4.555
MOC HM63 H H 0.000 -7.929 0.726 5.222
MOC HM62 H H 0.000 -8.945 -0.087 4.083
MOC HM61 H H 0.000 -7.876 -0.998 5.093
MOC C5 C CR6 0.000 -7.274 0.001 2.091
MOC O5 O O 0.000 -8.440 -0.107 1.761
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
MOC O11 n/a C11 START
MOC C11 O11 O10 .
MOC N12 C11 H121 .
MOC H122 N12 . .
MOC H121 N12 . .
MOC O10 C11 C10 .
MOC C10 O10 C9 .
MOC H101 C10 . .
MOC H102 C10 . .
MOC C9 C10 C8A .
MOC C9A C9 C1 .
MOC N4 C9A C3 .
MOC C3 N4 C2 .
MOC H31 C3 . .
MOC H32 C3 . .
MOC C2 C3 N2 .
MOC H2 C2 . .
MOC N2 C2 HN21 .
MOC HN22 N2 . .
MOC HN21 N2 . .
MOC C1 C9A H11 .
MOC H12 C1 . .
MOC H11 C1 . .
MOC C8A C9 C8 .
MOC C4A C8A . .
MOC C8 C8A C7 .
MOC O8 C8 . .
MOC C7 C8 C6 .
MOC N7 C7 HN71 .
MOC HN72 N7 . .
MOC HN71 N7 . .
MOC C6 C7 C5 .
MOC CM6 C6 HM61 .
MOC HM63 CM6 . .
MOC HM62 CM6 . .
MOC HM61 CM6 . .
MOC C5 C6 O5 .
MOC O5 C5 . END
MOC C1 C2 . ADD
MOC N4 C4A . ADD
MOC C4A C5 . 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
MOC C1 C2 single 1.524 0.020
MOC C1 C9A single 1.510 0.020
MOC H11 C1 single 1.092 0.020
MOC H12 C1 single 1.092 0.020
MOC N2 C2 single 1.450 0.020
MOC C2 C3 single 1.524 0.020
MOC H2 C2 single 1.099 0.020
MOC HN21 N2 single 1.010 0.020
MOC HN22 N2 single 1.010 0.020
MOC C3 N4 single 1.462 0.020
MOC H31 C3 single 1.092 0.020
MOC H32 C3 single 1.092 0.020
MOC N4 C4A single 1.337 0.020
MOC N4 C9A single 1.337 0.020
MOC C4A C5 single 1.490 0.020
MOC C4A C8A double 1.490 0.020
MOC O5 C5 double 1.250 0.020
MOC C5 C6 single 1.487 0.020
MOC CM6 C6 single 1.506 0.020
MOC C6 C7 double 1.487 0.020
MOC HM61 CM6 single 1.059 0.020
MOC HM62 CM6 single 1.059 0.020
MOC HM63 CM6 single 1.059 0.020
MOC N7 C7 single 1.355 0.020
MOC C7 C8 single 1.487 0.020
MOC HN71 N7 single 1.010 0.020
MOC HN72 N7 single 1.010 0.020
MOC O8 C8 double 1.250 0.020
MOC C8 C8A single 1.490 0.020
MOC C8A C9 single 1.490 0.020
MOC C9A C9 double 1.490 0.020
MOC C9 C10 single 1.510 0.020
MOC C10 O10 single 1.426 0.020
MOC H101 C10 single 1.092 0.020
MOC H102 C10 single 1.092 0.020
MOC O10 C11 single 1.454 0.020
MOC C11 O11 double 1.220 0.020
MOC N12 C11 single 1.332 0.020
MOC H121 N12 single 1.010 0.020
MOC H122 N12 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
MOC O11 C11 N12 123.000 3.000
MOC O11 C11 O10 119.000 3.000
MOC N12 C11 O10 120.000 3.000
MOC C11 N12 H122 120.000 3.000
MOC C11 N12 H121 120.000 3.000
MOC H122 N12 H121 120.000 3.000
MOC C11 O10 C10 120.000 3.000
MOC O10 C10 H101 109.470 3.000
MOC O10 C10 H102 109.470 3.000
MOC O10 C10 C9 109.500 3.000
MOC H101 C10 H102 107.900 3.000
MOC H101 C10 C9 109.470 3.000
MOC H102 C10 C9 109.470 3.000
MOC C10 C9 C9A 126.000 3.000
MOC C10 C9 C8A 126.000 3.000
MOC C9A C9 C8A 108.000 3.000
MOC C9 C9A N4 108.000 3.000
MOC C9 C9A C1 126.000 3.000
MOC N4 C9A C1 126.000 3.000
MOC C9A N4 C3 126.000 3.000
MOC C9A N4 C4A 108.000 3.000
MOC C3 N4 C4A 126.000 3.000
MOC N4 C3 H31 109.500 3.000
MOC N4 C3 H32 109.500 3.000
MOC N4 C3 C2 109.500 3.000
MOC H31 C3 H32 107.900 3.000
MOC H31 C3 C2 109.470 3.000
MOC H32 C3 C2 109.470 3.000
MOC C3 C2 H2 108.340 3.000
MOC C3 C2 N2 109.470 3.000
MOC C3 C2 C1 109.470 3.000
MOC H2 C2 N2 109.470 3.000
MOC H2 C2 C1 108.340 3.000
MOC N2 C2 C1 109.470 3.000
MOC C2 N2 HN22 120.000 3.000
MOC C2 N2 HN21 120.000 3.000
MOC HN22 N2 HN21 120.000 3.000
MOC C9A C1 H12 109.470 3.000
MOC C9A C1 H11 109.470 3.000
MOC C9A C1 C2 109.470 3.000
MOC H12 C1 H11 107.900 3.000
MOC H12 C1 C2 109.470 3.000
MOC H11 C1 C2 109.470 3.000
MOC C9 C8A C4A 108.000 3.000
MOC C9 C8A C8 132.000 3.000
MOC C4A C8A C8 120.000 3.000
MOC C8A C4A N4 108.000 3.000
MOC C8A C4A C5 120.000 3.000
MOC N4 C4A C5 120.000 3.000
MOC C8A C8 O8 120.000 3.000
MOC C8A C8 C7 120.000 3.000
MOC O8 C8 C7 120.000 3.000
MOC C8 C7 N7 120.000 3.000
MOC C8 C7 C6 120.000 3.000
MOC N7 C7 C6 120.000 3.000
MOC C7 N7 HN72 120.000 3.000
MOC C7 N7 HN71 120.000 3.000
MOC HN72 N7 HN71 120.000 3.000
MOC C7 C6 CM6 120.000 3.000
MOC C7 C6 C5 120.000 3.000
MOC CM6 C6 C5 120.000 3.000
MOC C6 CM6 HM63 109.470 3.000
MOC C6 CM6 HM62 109.470 3.000
MOC C6 CM6 HM61 109.470 3.000
MOC HM63 CM6 HM62 109.470 3.000
MOC HM63 CM6 HM61 109.470 3.000
MOC HM62 CM6 HM61 109.470 3.000
MOC C6 C5 O5 120.000 3.000
MOC C6 C5 C4A 120.000 3.000
MOC O5 C5 C4A 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
MOC CONST_1 O11 C11 N12 H121 0.000 0.000 0
MOC var_1 O11 C11 O10 C10 -0.090 20.000 1
MOC var_2 C11 O10 C10 C9 -179.928 20.000 1
MOC var_3 O10 C10 C9 C8A 89.998 20.000 2
MOC CONST_2 C10 C9 C9A C1 0.000 0.000 0
MOC CONST_3 C9 C9A N4 C3 180.000 0.000 0
MOC CONST_4 C9A N4 C4A C8A 0.000 0.000 0
MOC var_4 C9A N4 C3 C2 -30.000 20.000 1
MOC var_5 N4 C3 C2 N2 150.000 20.000 3
MOC var_6 C3 C2 N2 HN21 67.465 20.000 1
MOC var_7 C9 C9A C1 C2 -150.000 20.000 2
MOC var_8 C9A C1 C2 C3 -30.000 20.000 3
MOC CONST_5 C10 C9 C8A C8 0.000 0.000 0
MOC CONST_6 C9 C8A C4A N4 0.000 0.000 0
MOC CONST_7 C8A C4A C5 C6 0.000 0.000 0
MOC CONST_8 C9 C8A C8 C7 180.000 0.000 0
MOC CONST_9 C8A C8 C7 C6 0.000 0.000 0
MOC CONST_10 C8 C7 N7 HN71 5.937 0.000 0
MOC CONST_11 C8 C7 C6 C5 0.000 0.000 0
MOC var_9 C7 C6 CM6 HM61 -64.800 20.000 1
MOC CONST_12 C7 C6 C5 O5 180.000 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
MOC chir_01 C2 C1 N2 C3 negativ
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
MOC plan-1 N2 0.020
MOC plan-1 C2 0.020
MOC plan-1 HN21 0.020
MOC plan-1 HN22 0.020
MOC plan-2 N4 0.020
MOC plan-2 C3 0.020
MOC plan-2 C4A 0.020
MOC plan-2 C9A 0.020
MOC plan-2 C9 0.020
MOC plan-2 C5 0.020
MOC plan-2 C8A 0.020
MOC plan-2 C6 0.020
MOC plan-2 C7 0.020
MOC plan-2 C8 0.020
MOC plan-2 O5 0.020
MOC plan-2 CM6 0.020
MOC plan-2 N7 0.020
MOC plan-2 O8 0.020
MOC plan-2 C10 0.020
MOC plan-2 C1 0.020
MOC plan-2 HN72 0.020
MOC plan-2 HN71 0.020
MOC plan-3 N7 0.020
MOC plan-3 C7 0.020
MOC plan-3 HN71 0.020
MOC plan-3 HN72 0.020
MOC plan-4 C11 0.020
MOC plan-4 O10 0.020
MOC plan-4 O11 0.020
MOC plan-4 N12 0.020
MOC plan-4 H122 0.020
MOC plan-4 H121 0.020
MOC plan-5 N12 0.020
MOC plan-5 C11 0.020
MOC plan-5 H121 0.020
MOC plan-5 H122 0.020
# ------------------------------------------------------
|
