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
335
336
337
338
339
340
341
342
343
344
345
346
347
348
349
350
351
352
353
354
355
356
357
358
359
360
361
362
363
364
365
366
367
368
369
370
371
372
373
374
375
376
377
378
379
380
381
382
383
384
385
386
387
388
389
390
391
392
393
394
395
396
397
398
399
400
401
402
403
404
405
406
407
408
409
410
411
412
413
414
415
416
417
418
419
420
421
422
423
424
425
426
427
428
429
430
|
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
CTZ CTZ 'C2-HYDROXY-COELENTERAZINE ' non-polymer 54 33 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CTZ
#
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
CTZ O18 O O 0.000 0.000 0.000 0.000
CTZ C3 C CR5 0.000 -1.165 -0.099 0.320
CTZ C2 C CT 0.000 -1.724 -0.263 1.717
CTZ O33 O OH1 0.000 -1.246 -1.473 2.310
CTZ H33 H H 0.000 -1.485 -2.223 1.748
CTZ C10 C CH2 0.000 -1.358 0.939 2.588
CTZ H101 H H 0.000 -1.741 1.852 2.126
CTZ H102 H H 0.000 -0.271 1.006 2.676
CTZ C11 C CR6 0.000 -1.966 0.773 3.957
CTZ C16 C CR16 0.000 -3.231 1.265 4.213
CTZ H16 H H 0.000 -3.783 1.773 3.432
CTZ C15 C CR16 0.000 -3.794 1.109 5.465
CTZ H15 H H 0.000 -4.790 1.487 5.663
CTZ C14 C CR6 0.000 -3.082 0.469 6.469
CTZ O17 O OH1 0.000 -3.630 0.320 7.704
CTZ H17 H H 0.000 -3.398 1.081 8.253
CTZ C13 C CR16 0.000 -1.812 -0.023 6.210
CTZ H13 H H 0.000 -1.256 -0.527 6.991
CTZ C12 C CR16 0.000 -1.257 0.130 4.953
CTZ H12 H H 0.000 -0.265 -0.254 4.750
CTZ N4 N NR56 0.000 -2.244 -0.082 -0.496
CTZ C9 C CR56 0.000 -3.409 -0.221 0.229
CTZ N1 N NRD5 0.000 -3.179 -0.330 1.515
CTZ C8 C CR6 0.000 -4.683 -0.225 -0.504
CTZ C26 C CH2 0.000 -5.987 -0.372 0.239
CTZ H261 H H 0.000 -6.096 0.451 0.948
CTZ H262 H H 0.000 -5.992 -1.320 0.780
CTZ C27 C CR6 0.000 -7.130 -0.345 -0.742
CTZ C32 C CR16 0.000 -7.728 0.855 -1.074
CTZ H32 H H 0.000 -7.378 1.777 -0.626
CTZ C31 C CR16 0.000 -8.774 0.879 -1.977
CTZ H31 H H 0.000 -9.238 1.821 -2.243
CTZ C30 C CR16 0.000 -9.228 -0.297 -2.542
CTZ H30 H H 0.000 -10.050 -0.278 -3.247
CTZ C29 C CR16 0.000 -8.634 -1.499 -2.206
CTZ H29 H H 0.000 -8.990 -2.421 -2.648
CTZ C28 C CR16 0.000 -7.585 -1.523 -1.305
CTZ H28 H H 0.000 -7.119 -2.464 -1.041
CTZ N7 N NRD6 0.000 -4.678 -0.100 -1.802
CTZ C6 C CR6 0.000 -3.530 0.032 -2.485
CTZ C5 C CR16 0.000 -2.325 0.043 -1.861
CTZ H5 H H 0.000 -1.419 0.153 -2.445
CTZ C19 C CR6 0.000 -3.581 0.170 -3.961
CTZ C24 C CR16 0.000 -2.728 1.061 -4.608
CTZ H24 H H 0.000 -2.030 1.658 -4.034
CTZ C23 C CR16 0.000 -2.774 1.185 -5.981
CTZ H23 H H 0.000 -2.106 1.872 -6.485
CTZ C22 C CR6 0.000 -3.675 0.428 -6.717
CTZ O25 O OH1 0.000 -3.722 0.555 -8.069
CTZ H25 H H 0.000 -4.355 1.246 -8.305
CTZ C21 C CR16 0.000 -4.530 -0.456 -6.074
CTZ H21 H H 0.000 -5.234 -1.044 -6.651
CTZ C20 C CR16 0.000 -4.485 -0.587 -4.702
CTZ H20 H H 0.000 -5.153 -1.278 -4.202
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
CTZ O18 n/a C3 START
CTZ C3 O18 N4 .
CTZ C2 C3 C10 .
CTZ O33 C2 H33 .
CTZ H33 O33 . .
CTZ C10 C2 C11 .
CTZ H101 C10 . .
CTZ H102 C10 . .
CTZ C11 C10 C16 .
CTZ C16 C11 C15 .
CTZ H16 C16 . .
CTZ C15 C16 C14 .
CTZ H15 C15 . .
CTZ C14 C15 C13 .
CTZ O17 C14 H17 .
CTZ H17 O17 . .
CTZ C13 C14 C12 .
CTZ H13 C13 . .
CTZ C12 C13 H12 .
CTZ H12 C12 . .
CTZ N4 C3 C9 .
CTZ C9 N4 C8 .
CTZ N1 C9 . .
CTZ C8 C9 N7 .
CTZ C26 C8 C27 .
CTZ H261 C26 . .
CTZ H262 C26 . .
CTZ C27 C26 C32 .
CTZ C32 C27 C31 .
CTZ H32 C32 . .
CTZ C31 C32 C30 .
CTZ H31 C31 . .
CTZ C30 C31 C29 .
CTZ H30 C30 . .
CTZ C29 C30 C28 .
CTZ H29 C29 . .
CTZ C28 C29 H28 .
CTZ H28 C28 . .
CTZ N7 C8 C6 .
CTZ C6 N7 C19 .
CTZ C5 C6 H5 .
CTZ H5 C5 . .
CTZ C19 C6 C24 .
CTZ C24 C19 C23 .
CTZ H24 C24 . .
CTZ C23 C24 C22 .
CTZ H23 C23 . .
CTZ C22 C23 C21 .
CTZ O25 C22 H25 .
CTZ H25 O25 . .
CTZ C21 C22 C20 .
CTZ H21 C21 . .
CTZ C20 C21 H20 .
CTZ H20 C20 . END
CTZ N1 C2 . ADD
CTZ N4 C5 . ADD
CTZ C11 C12 . ADD
CTZ C19 C20 . ADD
CTZ C27 C28 . 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
CTZ N1 C2 single 1.464 0.020
CTZ N1 C9 double 1.350 0.020
CTZ C2 C3 single 1.500 0.020
CTZ C10 C2 single 1.524 0.020
CTZ O33 C2 single 1.432 0.020
CTZ N4 C3 single 1.337 0.020
CTZ C3 O18 double 1.285 0.020
CTZ N4 C5 single 1.337 0.020
CTZ C9 N4 single 1.337 0.020
CTZ C5 C6 double 1.390 0.020
CTZ H5 C5 single 1.083 0.020
CTZ C6 N7 single 1.350 0.020
CTZ C19 C6 single 1.487 0.020
CTZ N7 C8 double 1.350 0.020
CTZ C8 C9 single 1.490 0.020
CTZ C26 C8 single 1.511 0.020
CTZ C11 C10 single 1.511 0.020
CTZ H101 C10 single 1.092 0.020
CTZ H102 C10 single 1.092 0.020
CTZ C11 C12 double 1.390 0.020
CTZ C16 C11 single 1.390 0.020
CTZ C12 C13 single 1.390 0.020
CTZ H12 C12 single 1.083 0.020
CTZ C13 C14 double 1.390 0.020
CTZ H13 C13 single 1.083 0.020
CTZ C14 C15 single 1.390 0.020
CTZ O17 C14 single 1.362 0.020
CTZ C15 C16 double 1.390 0.020
CTZ H15 C15 single 1.083 0.020
CTZ H16 C16 single 1.083 0.020
CTZ H17 O17 single 0.967 0.020
CTZ C19 C20 double 1.390 0.020
CTZ C24 C19 single 1.390 0.020
CTZ C20 C21 single 1.390 0.020
CTZ H20 C20 single 1.083 0.020
CTZ C21 C22 double 1.390 0.020
CTZ H21 C21 single 1.083 0.020
CTZ C22 C23 single 1.390 0.020
CTZ O25 C22 single 1.362 0.020
CTZ C23 C24 double 1.390 0.020
CTZ H23 C23 single 1.083 0.020
CTZ H24 C24 single 1.083 0.020
CTZ H25 O25 single 0.967 0.020
CTZ C27 C26 single 1.511 0.020
CTZ H261 C26 single 1.092 0.020
CTZ H262 C26 single 1.092 0.020
CTZ C27 C28 double 1.390 0.020
CTZ C32 C27 single 1.390 0.020
CTZ C28 C29 single 1.390 0.020
CTZ H28 C28 single 1.083 0.020
CTZ C29 C30 double 1.390 0.020
CTZ H29 C29 single 1.083 0.020
CTZ C30 C31 single 1.390 0.020
CTZ H30 C30 single 1.083 0.020
CTZ C31 C32 double 1.390 0.020
CTZ H31 C31 single 1.083 0.020
CTZ H32 C32 single 1.083 0.020
CTZ H33 O33 single 0.967 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
CTZ O18 C3 C2 108.000 3.000
CTZ O18 C3 N4 108.000 3.000
CTZ C2 C3 N4 108.000 3.000
CTZ C3 C2 O33 109.500 3.000
CTZ C3 C2 C10 109.470 3.000
CTZ C3 C2 N1 109.500 3.000
CTZ O33 C2 C10 109.470 3.000
CTZ O33 C2 N1 109.500 3.000
CTZ C10 C2 N1 109.500 3.000
CTZ C2 O33 H33 109.470 3.000
CTZ C2 C10 H101 109.470 3.000
CTZ C2 C10 H102 109.470 3.000
CTZ C2 C10 C11 109.470 3.000
CTZ H101 C10 H102 107.900 3.000
CTZ H101 C10 C11 109.470 3.000
CTZ H102 C10 C11 109.470 3.000
CTZ C10 C11 C16 120.000 3.000
CTZ C10 C11 C12 120.000 3.000
CTZ C16 C11 C12 120.000 3.000
CTZ C11 C16 H16 120.000 3.000
CTZ C11 C16 C15 120.000 3.000
CTZ H16 C16 C15 120.000 3.000
CTZ C16 C15 H15 120.000 3.000
CTZ C16 C15 C14 120.000 3.000
CTZ H15 C15 C14 120.000 3.000
CTZ C15 C14 O17 120.000 3.000
CTZ C15 C14 C13 120.000 3.000
CTZ O17 C14 C13 120.000 3.000
CTZ C14 O17 H17 109.470 3.000
CTZ C14 C13 H13 120.000 3.000
CTZ C14 C13 C12 120.000 3.000
CTZ H13 C13 C12 120.000 3.000
CTZ C13 C12 H12 120.000 3.000
CTZ C13 C12 C11 120.000 3.000
CTZ H12 C12 C11 120.000 3.000
CTZ C3 N4 C9 108.000 3.000
CTZ C3 N4 C5 132.000 3.000
CTZ C9 N4 C5 120.000 3.000
CTZ N4 C9 N1 108.000 3.000
CTZ N4 C9 C8 120.000 3.000
CTZ N1 C9 C8 132.000 3.000
CTZ C9 N1 C2 108.000 3.000
CTZ C9 C8 C26 120.000 3.000
CTZ C9 C8 N7 120.000 3.000
CTZ C26 C8 N7 120.000 3.000
CTZ C8 C26 H261 109.470 3.000
CTZ C8 C26 H262 109.470 3.000
CTZ C8 C26 C27 109.470 3.000
CTZ H261 C26 H262 107.900 3.000
CTZ H261 C26 C27 109.470 3.000
CTZ H262 C26 C27 109.470 3.000
CTZ C26 C27 C32 120.000 3.000
CTZ C26 C27 C28 120.000 3.000
CTZ C32 C27 C28 120.000 3.000
CTZ C27 C32 H32 120.000 3.000
CTZ C27 C32 C31 120.000 3.000
CTZ H32 C32 C31 120.000 3.000
CTZ C32 C31 H31 120.000 3.000
CTZ C32 C31 C30 120.000 3.000
CTZ H31 C31 C30 120.000 3.000
CTZ C31 C30 H30 120.000 3.000
CTZ C31 C30 C29 120.000 3.000
CTZ H30 C30 C29 120.000 3.000
CTZ C30 C29 H29 120.000 3.000
CTZ C30 C29 C28 120.000 3.000
CTZ H29 C29 C28 120.000 3.000
CTZ C29 C28 H28 120.000 3.000
CTZ C29 C28 C27 120.000 3.000
CTZ H28 C28 C27 120.000 3.000
CTZ C8 N7 C6 120.000 3.000
CTZ N7 C6 C5 120.000 3.000
CTZ N7 C6 C19 120.000 3.000
CTZ C5 C6 C19 120.000 3.000
CTZ C6 C5 H5 120.000 3.000
CTZ C6 C5 N4 120.000 3.000
CTZ H5 C5 N4 120.000 3.000
CTZ C6 C19 C24 120.000 3.000
CTZ C6 C19 C20 120.000 3.000
CTZ C24 C19 C20 120.000 3.000
CTZ C19 C24 H24 120.000 3.000
CTZ C19 C24 C23 120.000 3.000
CTZ H24 C24 C23 120.000 3.000
CTZ C24 C23 H23 120.000 3.000
CTZ C24 C23 C22 120.000 3.000
CTZ H23 C23 C22 120.000 3.000
CTZ C23 C22 O25 120.000 3.000
CTZ C23 C22 C21 120.000 3.000
CTZ O25 C22 C21 120.000 3.000
CTZ C22 O25 H25 109.470 3.000
CTZ C22 C21 H21 120.000 3.000
CTZ C22 C21 C20 120.000 3.000
CTZ H21 C21 C20 120.000 3.000
CTZ C21 C20 H20 120.000 3.000
CTZ C21 C20 C19 120.000 3.000
CTZ H20 C20 C19 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
CTZ var_1 O18 C3 C2 C10 60.000 20.000 1
CTZ var_2 C3 C2 O33 H33 -57.307 20.000 1
CTZ var_3 C3 C2 C10 C11 178.034 20.000 1
CTZ var_4 C2 C10 C11 C16 -89.949 20.000 2
CTZ CONST_1 C10 C11 C12 C13 180.000 0.000 0
CTZ CONST_2 C10 C11 C16 C15 180.000 0.000 0
CTZ CONST_3 C11 C16 C15 C14 0.000 0.000 0
CTZ CONST_4 C16 C15 C14 C13 0.000 0.000 0
CTZ var_5 C15 C14 O17 H17 -90.281 20.000 1
CTZ CONST_5 C15 C14 C13 C12 0.000 0.000 0
CTZ CONST_6 C14 C13 C12 C11 0.000 0.000 0
CTZ CONST_7 O18 C3 N4 C9 180.000 0.000 0
CTZ CONST_8 C3 N4 C5 C6 180.000 0.000 0
CTZ CONST_9 C3 N4 C9 C8 180.000 0.000 0
CTZ CONST_10 N4 C9 N1 C2 0.000 0.000 0
CTZ CONST_11 C9 N1 C2 C3 0.000 0.000 0
CTZ CONST_12 N4 C9 C8 N7 0.000 0.000 0
CTZ var_6 C9 C8 C26 C27 -179.988 20.000 2
CTZ var_7 C8 C26 C27 C32 -90.350 20.000 2
CTZ CONST_13 C26 C27 C28 C29 180.000 0.000 0
CTZ CONST_14 C26 C27 C32 C31 180.000 0.000 0
CTZ CONST_15 C27 C32 C31 C30 0.000 0.000 0
CTZ CONST_16 C32 C31 C30 C29 0.000 0.000 0
CTZ CONST_17 C31 C30 C29 C28 0.000 0.000 0
CTZ CONST_18 C30 C29 C28 C27 0.000 0.000 0
CTZ CONST_19 C9 C8 N7 C6 0.000 0.000 0
CTZ CONST_20 C8 N7 C6 C19 180.000 0.000 0
CTZ CONST_21 N7 C6 C5 N4 0.000 0.000 0
CTZ CONST_22 N7 C6 C19 C24 180.000 0.000 0
CTZ CONST_23 C6 C19 C20 C21 180.000 0.000 0
CTZ CONST_24 C6 C19 C24 C23 180.000 0.000 0
CTZ CONST_25 C19 C24 C23 C22 0.000 0.000 0
CTZ CONST_26 C24 C23 C22 C21 0.000 0.000 0
CTZ var_8 C23 C22 O25 H25 -89.960 20.000 1
CTZ CONST_27 C23 C22 C21 C20 0.000 0.000 0
CTZ CONST_28 C22 C21 C20 C19 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
CTZ chir_01 C2 N1 C3 C10 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
CTZ plan-1 N1 0.020
CTZ plan-1 C2 0.020
CTZ plan-1 C9 0.020
CTZ plan-1 C3 0.020
CTZ plan-1 N4 0.020
CTZ plan-1 O18 0.020
CTZ plan-1 C5 0.020
CTZ plan-1 C6 0.020
CTZ plan-1 N7 0.020
CTZ plan-1 C8 0.020
CTZ plan-1 H5 0.020
CTZ plan-1 C19 0.020
CTZ plan-1 C26 0.020
CTZ plan-2 C11 0.020
CTZ plan-2 C10 0.020
CTZ plan-2 C12 0.020
CTZ plan-2 C16 0.020
CTZ plan-2 C13 0.020
CTZ plan-2 C14 0.020
CTZ plan-2 C15 0.020
CTZ plan-2 H12 0.020
CTZ plan-2 H13 0.020
CTZ plan-2 O17 0.020
CTZ plan-2 H15 0.020
CTZ plan-2 H16 0.020
CTZ plan-3 C19 0.020
CTZ plan-3 C6 0.020
CTZ plan-3 C20 0.020
CTZ plan-3 C24 0.020
CTZ plan-3 C21 0.020
CTZ plan-3 C22 0.020
CTZ plan-3 C23 0.020
CTZ plan-3 H20 0.020
CTZ plan-3 H21 0.020
CTZ plan-3 O25 0.020
CTZ plan-3 H23 0.020
CTZ plan-3 H24 0.020
CTZ plan-4 C27 0.020
CTZ plan-4 C26 0.020
CTZ plan-4 C28 0.020
CTZ plan-4 C32 0.020
CTZ plan-4 C29 0.020
CTZ plan-4 C30 0.020
CTZ plan-4 C31 0.020
CTZ plan-4 H28 0.020
CTZ plan-4 H29 0.020
CTZ plan-4 H30 0.020
CTZ plan-4 H31 0.020
CTZ plan-4 H32 0.020
# ------------------------------------------------------
|
