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
326
327
328
329
330
331
332
333
334
|
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
DMZ DMZ '4-METHYL-N-METHYL-N-(2-PHENYL-2H-PYR' non-polymer 40 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DMZ
#
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
DMZ O4 O OS 0.000 0.000 0.000 0.000
DMZ S2 S ST 0.000 -1.326 -0.199 0.471
DMZ O3 O OS 0.000 -2.185 -1.261 0.082
DMZ C16 C CR6 0.000 -1.199 -0.306 2.226
DMZ C21 C CR16 0.000 -2.184 -0.946 2.952
DMZ H21 H H 0.000 -3.035 -1.382 2.443
DMZ C20 C CR16 0.000 -2.084 -1.030 4.328
DMZ H20 H H 0.000 -2.856 -1.531 4.898
DMZ C19 C CR6 0.000 -0.997 -0.474 4.978
DMZ C41 C CH3 0.000 -0.889 -0.564 6.478
DMZ H413 H H 0.000 -0.363 0.278 6.846
DMZ H412 H H 0.000 -1.860 -0.586 6.902
DMZ H411 H H 0.000 -0.370 -1.449 6.742
DMZ C17 C CR16 0.000 -0.110 0.245 2.874
DMZ H17 H H 0.000 0.667 0.740 2.304
DMZ C18 C CR16 0.000 -0.012 0.165 4.252
DMZ H18 H H 0.000 0.838 0.603 4.760
DMZ N6 N N 0.000 -2.144 1.195 0.119
DMZ C31 C CH3 0.000 -1.408 2.447 -0.078
DMZ H313 H H 0.000 -0.941 2.731 0.830
DMZ H312 H H 0.000 -0.669 2.311 -0.825
DMZ H311 H H 0.000 -2.079 3.209 -0.381
DMZ C22 C CR5 0.000 -3.531 1.179 0.010
DMZ N8 N NR5 0.000 -4.248 0.823 -1.091
DMZ N7 N NRD5 0.000 -5.606 0.945 -0.773
DMZ C24 C CR15 0.000 -5.707 1.365 0.462
DMZ H24 H H 0.000 -6.632 1.559 0.991
DMZ C23 C CR15 0.000 -4.420 1.523 0.983
DMZ H23 H H 0.000 -4.174 1.858 1.983
DMZ C25 C CR6 0.000 -3.721 0.400 -2.318
DMZ C26 C CR16 0.000 -2.628 1.054 -2.869
DMZ H26 H H 0.000 -2.184 1.896 -2.352
DMZ C27 C CR16 0.000 -2.107 0.632 -4.075
DMZ H27 H H 0.000 -1.248 1.136 -4.500
DMZ C28 C CR16 0.000 -2.681 -0.435 -4.741
DMZ H28 H H 0.000 -2.274 -0.762 -5.690
DMZ C29 C CR16 0.000 -3.774 -1.084 -4.199
DMZ H29 H H 0.000 -4.222 -1.919 -4.724
DMZ C30 C CR16 0.000 -4.295 -0.670 -2.990
DMZ H30 H H 0.000 -5.151 -1.180 -2.566
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
DMZ O4 n/a S2 START
DMZ S2 O4 N6 .
DMZ O3 S2 . .
DMZ C16 S2 C17 .
DMZ C21 C16 C20 .
DMZ H21 C21 . .
DMZ C20 C21 C19 .
DMZ H20 C20 . .
DMZ C19 C20 C41 .
DMZ C41 C19 H411 .
DMZ H413 C41 . .
DMZ H412 C41 . .
DMZ H411 C41 . .
DMZ C17 C16 C18 .
DMZ H17 C17 . .
DMZ C18 C17 H18 .
DMZ H18 C18 . .
DMZ N6 S2 C22 .
DMZ C31 N6 H311 .
DMZ H313 C31 . .
DMZ H312 C31 . .
DMZ H311 C31 . .
DMZ C22 N6 N8 .
DMZ N8 C22 C25 .
DMZ N7 N8 C24 .
DMZ C24 N7 C23 .
DMZ H24 C24 . .
DMZ C23 C24 H23 .
DMZ H23 C23 . .
DMZ C25 N8 C26 .
DMZ C26 C25 C27 .
DMZ H26 C26 . .
DMZ C27 C26 C28 .
DMZ H27 C27 . .
DMZ C28 C27 C29 .
DMZ H28 C28 . .
DMZ C29 C28 C30 .
DMZ H29 C29 . .
DMZ C30 C29 H30 .
DMZ H30 C30 . END
DMZ C18 C19 . ADD
DMZ C22 C23 . ADD
DMZ C25 C30 . 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
DMZ C18 C19 double 1.390 0.020
DMZ C18 C17 single 1.390 0.020
DMZ H18 C18 single 1.083 0.020
DMZ C19 C20 single 1.390 0.020
DMZ C41 C19 single 1.506 0.020
DMZ C20 C21 double 1.390 0.020
DMZ H20 C20 single 1.083 0.020
DMZ C21 C16 single 1.390 0.020
DMZ H21 C21 single 1.083 0.020
DMZ C17 C16 double 1.390 0.020
DMZ C16 S2 single 1.595 0.020
DMZ H17 C17 single 1.083 0.020
DMZ H411 C41 single 1.059 0.020
DMZ H412 C41 single 1.059 0.020
DMZ H413 C41 single 1.059 0.020
DMZ O3 S2 double 1.436 0.020
DMZ S2 O4 double 1.436 0.020
DMZ N6 S2 single 1.520 0.020
DMZ C31 N6 single 1.455 0.020
DMZ C22 N6 single 1.365 0.020
DMZ H311 C31 single 1.059 0.020
DMZ H312 C31 single 1.059 0.020
DMZ H313 C31 single 1.059 0.020
DMZ C22 C23 double 1.387 0.020
DMZ N8 C22 single 1.337 0.020
DMZ C23 C24 single 1.380 0.020
DMZ H23 C23 single 1.083 0.020
DMZ C24 N7 double 1.350 0.020
DMZ H24 C24 single 1.083 0.020
DMZ N7 N8 single 1.402 0.020
DMZ C25 N8 single 1.337 0.020
DMZ C25 C30 double 1.390 0.020
DMZ C26 C25 single 1.390 0.020
DMZ C30 C29 single 1.390 0.020
DMZ H30 C30 single 1.083 0.020
DMZ C29 C28 double 1.390 0.020
DMZ H29 C29 single 1.083 0.020
DMZ C28 C27 single 1.390 0.020
DMZ H28 C28 single 1.083 0.020
DMZ C27 C26 double 1.390 0.020
DMZ H27 C27 single 1.083 0.020
DMZ H26 C26 single 1.083 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
DMZ O4 S2 O3 109.500 3.000
DMZ O4 S2 C16 109.500 3.000
DMZ O4 S2 N6 109.500 3.000
DMZ O3 S2 C16 109.500 3.000
DMZ O3 S2 N6 109.500 3.000
DMZ C16 S2 N6 109.500 3.000
DMZ S2 C16 C21 120.000 3.000
DMZ S2 C16 C17 120.000 3.000
DMZ C21 C16 C17 120.000 3.000
DMZ C16 C21 H21 120.000 3.000
DMZ C16 C21 C20 120.000 3.000
DMZ H21 C21 C20 120.000 3.000
DMZ C21 C20 H20 120.000 3.000
DMZ C21 C20 C19 120.000 3.000
DMZ H20 C20 C19 120.000 3.000
DMZ C20 C19 C41 120.000 3.000
DMZ C20 C19 C18 120.000 3.000
DMZ C41 C19 C18 120.000 3.000
DMZ C19 C41 H413 109.470 3.000
DMZ C19 C41 H412 109.470 3.000
DMZ C19 C41 H411 109.470 3.000
DMZ H413 C41 H412 109.470 3.000
DMZ H413 C41 H411 109.470 3.000
DMZ H412 C41 H411 109.470 3.000
DMZ C16 C17 H17 120.000 3.000
DMZ C16 C17 C18 120.000 3.000
DMZ H17 C17 C18 120.000 3.000
DMZ C17 C18 H18 120.000 3.000
DMZ C17 C18 C19 120.000 3.000
DMZ H18 C18 C19 120.000 3.000
DMZ S2 N6 C31 120.000 3.000
DMZ S2 N6 C22 120.000 3.000
DMZ C31 N6 C22 120.000 3.000
DMZ N6 C31 H313 109.470 3.000
DMZ N6 C31 H312 109.470 3.000
DMZ N6 C31 H311 109.470 3.000
DMZ H313 C31 H312 109.470 3.000
DMZ H313 C31 H311 109.470 3.000
DMZ H312 C31 H311 109.470 3.000
DMZ N6 C22 N8 108.000 3.000
DMZ N6 C22 C23 108.000 3.000
DMZ N8 C22 C23 108.000 3.000
DMZ C22 N8 N7 108.000 3.000
DMZ C22 N8 C25 108.000 3.000
DMZ N7 N8 C25 108.000 3.000
DMZ N8 N7 C24 108.000 3.000
DMZ N7 C24 H24 126.000 3.000
DMZ N7 C24 C23 108.000 3.000
DMZ H24 C24 C23 126.000 3.000
DMZ C24 C23 H23 126.000 3.000
DMZ C24 C23 C22 108.000 3.000
DMZ H23 C23 C22 126.000 3.000
DMZ N8 C25 C26 132.000 3.000
DMZ N8 C25 C30 132.000 3.000
DMZ C26 C25 C30 120.000 3.000
DMZ C25 C26 H26 120.000 3.000
DMZ C25 C26 C27 120.000 3.000
DMZ H26 C26 C27 120.000 3.000
DMZ C26 C27 H27 120.000 3.000
DMZ C26 C27 C28 120.000 3.000
DMZ H27 C27 C28 120.000 3.000
DMZ C27 C28 H28 120.000 3.000
DMZ C27 C28 C29 120.000 3.000
DMZ H28 C28 C29 120.000 3.000
DMZ C28 C29 H29 120.000 3.000
DMZ C28 C29 C30 120.000 3.000
DMZ H29 C29 C30 120.000 3.000
DMZ C29 C30 H30 120.000 3.000
DMZ C29 C30 C25 120.000 3.000
DMZ H30 C30 C25 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
DMZ var_1 O4 S2 C16 C17 22.367 20.000 1
DMZ CONST_1 S2 C16 C21 C20 180.000 0.000 0
DMZ CONST_2 C16 C21 C20 C19 0.000 0.000 0
DMZ CONST_3 C21 C20 C19 C41 180.000 0.000 0
DMZ var_2 C20 C19 C41 H411 90.009 20.000 1
DMZ CONST_4 S2 C16 C17 C18 180.000 0.000 0
DMZ CONST_5 C16 C17 C18 C19 0.000 0.000 0
DMZ CONST_6 C17 C18 C19 C20 0.000 0.000 0
DMZ var_3 O4 S2 N6 C22 157.396 20.000 1
DMZ var_4 S2 N6 C31 H311 174.782 20.000 1
DMZ var_5 S2 N6 C22 N8 -83.143 20.000 1
DMZ CONST_7 N6 C22 C23 C24 180.000 0.000 0
DMZ CONST_8 N6 C22 N8 C25 0.000 0.000 0
DMZ CONST_9 C22 N8 N7 C24 0.000 0.000 0
DMZ CONST_10 N8 N7 C24 C23 0.000 0.000 0
DMZ CONST_11 N7 C24 C23 C22 0.000 0.000 0
DMZ var_6 C22 N8 C25 C26 -42.784 20.000 1
DMZ CONST_12 N8 C25 C30 C29 180.000 0.000 0
DMZ CONST_13 N8 C25 C26 C27 180.000 0.000 0
DMZ CONST_14 C25 C26 C27 C28 0.000 0.000 0
DMZ CONST_15 C26 C27 C28 C29 0.000 0.000 0
DMZ CONST_16 C27 C28 C29 C30 0.000 0.000 0
DMZ CONST_17 C28 C29 C30 C25 0.000 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
DMZ chir_01 S2 C16 O3 O4 positiv
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
DMZ plan-1 C18 0.020
DMZ plan-1 C19 0.020
DMZ plan-1 C17 0.020
DMZ plan-1 H18 0.020
DMZ plan-1 C20 0.020
DMZ plan-1 C21 0.020
DMZ plan-1 C16 0.020
DMZ plan-1 C41 0.020
DMZ plan-1 H20 0.020
DMZ plan-1 H21 0.020
DMZ plan-1 S2 0.020
DMZ plan-1 H17 0.020
DMZ plan-2 N6 0.020
DMZ plan-2 S2 0.020
DMZ plan-2 C31 0.020
DMZ plan-2 C22 0.020
DMZ plan-3 C22 0.020
DMZ plan-3 N6 0.020
DMZ plan-3 C23 0.020
DMZ plan-3 N8 0.020
DMZ plan-3 C24 0.020
DMZ plan-3 N7 0.020
DMZ plan-3 H23 0.020
DMZ plan-3 H24 0.020
DMZ plan-3 C25 0.020
DMZ plan-4 C25 0.020
DMZ plan-4 N8 0.020
DMZ plan-4 C30 0.020
DMZ plan-4 C26 0.020
DMZ plan-4 C29 0.020
DMZ plan-4 C28 0.020
DMZ plan-4 C27 0.020
DMZ plan-4 H30 0.020
DMZ plan-4 H29 0.020
DMZ plan-4 H28 0.020
DMZ plan-4 H27 0.020
DMZ plan-4 H26 0.020
# ------------------------------------------------------
|
