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
|
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
SAV SAV 'N~4~-(3-methyl-1H-indazol-6-yl)-N~2~' non-polymer 52 30 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SAV
#
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
SAV C19 C CH3 0.000 0.000 0.000 0.000
SAV H19 H H 0.000 -0.364 0.371 0.923
SAV H19A H H 0.000 -0.357 -0.986 -0.149
SAV H19B H H 0.000 1.059 -0.008 0.016
SAV O2 O O2 0.000 -0.455 0.839 -1.064
SAV C18 C CR6 0.000 -1.801 0.958 -1.223
SAV C17 C CR16 0.000 -2.662 0.282 -0.373
SAV H17 H H 0.000 -2.264 -0.341 0.418
SAV C20 C CR6 0.000 -2.312 1.759 -2.237
SAV O3 O O2 0.000 -1.466 2.423 -3.072
SAV C21 C CH3 0.000 -1.072 3.741 -2.684
SAV H21B H H 0.000 -0.574 3.700 -1.749
SAV H21A H H 0.000 -0.418 4.144 -3.413
SAV H21 H H 0.000 -1.929 4.357 -2.600
SAV C2 C CR6 0.000 -3.687 1.877 -2.403
SAV O1 O O2 0.000 -4.188 2.660 -3.395
SAV C1 C CH3 0.000 -5.610 2.734 -3.507
SAV H1B H H 0.000 -6.016 3.121 -2.608
SAV H1A H H 0.000 -5.869 3.371 -4.313
SAV H1 H H 0.000 -6.003 1.766 -3.683
SAV C3 C CR16 0.000 -4.547 1.200 -1.552
SAV H3 H H 0.000 -5.619 1.291 -1.681
SAV C4 C CR6 0.000 -4.035 0.405 -0.537
SAV N1 N NH1 0.000 -4.905 -0.279 0.322
SAV HN1 H H 0.000 -4.684 -1.218 0.622
SAV C5 C CR6 0.000 -6.067 0.332 0.761
SAV N2 N NRD6 0.000 -6.285 1.603 0.455
SAV C6 C CR16 0.000 -7.385 2.223 0.857
SAV H6 H H 0.000 -7.552 3.261 0.601
SAV N6 N NRD6 0.000 -6.937 -0.369 1.474
SAV C8 C CR6 0.000 -8.061 0.189 1.910
SAV C7 C CR16 0.000 -8.314 1.530 1.607
SAV H7 H H 0.000 -9.220 2.014 1.951
SAV N3 N NH1 0.000 -8.967 -0.545 2.659
SAV HN3 H H 0.000 -9.782 -0.095 3.050
SAV C9 C CR6 0.000 -8.752 -1.909 2.875
SAV C16 C CR16 0.000 -8.209 -2.686 1.866
SAV H16 H H 0.000 -7.950 -2.239 0.914
SAV C15 C CR56 0.000 -7.996 -4.044 2.081
SAV C12 C CR56 0.000 -8.336 -4.611 3.325
SAV C11 C CR16 0.000 -8.884 -3.807 4.331
SAV H11 H H 0.000 -9.147 -4.240 5.288
SAV C10 C CR16 0.000 -9.087 -2.478 4.104
SAV H10 H H 0.000 -9.512 -1.859 4.884
SAV N5 N NR15 0.000 -7.490 -5.057 1.310
SAV HN5 H H 0.000 -7.147 -4.959 0.334
SAV N4 N NRD5 0.000 -7.509 -6.246 2.048
SAV C13 C CR5 0.000 -7.997 -6.028 3.235
SAV C14 C CH3 0.000 -8.181 -7.056 4.322
SAV H14B H H 0.000 -7.440 -7.806 4.227
SAV H14A H H 0.000 -8.091 -6.589 5.268
SAV H14 H H 0.000 -9.141 -7.494 4.235
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
SAV C19 n/a O2 START
SAV H19 C19 . .
SAV H19A C19 . .
SAV H19B C19 . .
SAV O2 C19 C18 .
SAV C18 O2 C20 .
SAV C17 C18 H17 .
SAV H17 C17 . .
SAV C20 C18 C2 .
SAV O3 C20 C21 .
SAV C21 O3 H21 .
SAV H21B C21 . .
SAV H21A C21 . .
SAV H21 C21 . .
SAV C2 C20 C3 .
SAV O1 C2 C1 .
SAV C1 O1 H1 .
SAV H1B C1 . .
SAV H1A C1 . .
SAV H1 C1 . .
SAV C3 C2 C4 .
SAV H3 C3 . .
SAV C4 C3 N1 .
SAV N1 C4 C5 .
SAV HN1 N1 . .
SAV C5 N1 N6 .
SAV N2 C5 C6 .
SAV C6 N2 H6 .
SAV H6 C6 . .
SAV N6 C5 C8 .
SAV C8 N6 N3 .
SAV C7 C8 H7 .
SAV H7 C7 . .
SAV N3 C8 C9 .
SAV HN3 N3 . .
SAV C9 N3 C16 .
SAV C16 C9 C15 .
SAV H16 C16 . .
SAV C15 C16 N5 .
SAV C12 C15 C11 .
SAV C11 C12 C10 .
SAV H11 C11 . .
SAV C10 C11 H10 .
SAV H10 C10 . .
SAV N5 C15 N4 .
SAV HN5 N5 . .
SAV N4 N5 C13 .
SAV C13 N4 C14 .
SAV C14 C13 H14 .
SAV H14B C14 . .
SAV H14A C14 . .
SAV H14 C14 . END
SAV C4 C17 . ADD
SAV C6 C7 . ADD
SAV C10 C9 . ADD
SAV C13 C12 . 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
SAV N1 C4 single 1.350 0.020
SAV C5 N1 single 1.350 0.020
SAV N3 C8 single 1.350 0.020
SAV C9 N3 single 1.350 0.020
SAV C4 C17 double 1.390 0.020
SAV C4 C3 single 1.390 0.020
SAV N2 C5 double 1.350 0.020
SAV N6 C5 single 1.350 0.020
SAV C6 C7 double 1.390 0.020
SAV C6 N2 single 1.337 0.020
SAV C7 C8 single 1.390 0.020
SAV C8 N6 double 1.350 0.020
SAV C10 C9 double 1.390 0.020
SAV C10 C11 single 1.390 0.020
SAV C13 C12 single 1.490 0.020
SAV C14 C13 single 1.506 0.020
SAV C13 N4 double 1.350 0.020
SAV C12 C15 single 1.490 0.020
SAV N5 C15 single 1.340 0.020
SAV C15 C16 double 1.390 0.020
SAV C17 C18 single 1.390 0.020
SAV C2 C20 single 1.487 0.020
SAV C20 C18 double 1.487 0.020
SAV O3 C20 single 1.370 0.020
SAV C21 O3 single 1.426 0.020
SAV C1 O1 single 1.426 0.020
SAV O1 C2 single 1.370 0.020
SAV C3 C2 double 1.390 0.020
SAV C16 C9 single 1.390 0.020
SAV C11 C12 double 1.390 0.020
SAV N4 N5 single 1.402 0.020
SAV C18 O2 single 1.370 0.020
SAV O2 C19 single 1.426 0.020
SAV HN1 N1 single 1.010 0.020
SAV HN3 N3 single 1.010 0.020
SAV H6 C6 single 1.083 0.020
SAV H7 C7 single 1.083 0.020
SAV H10 C10 single 1.083 0.020
SAV H17 C17 single 1.083 0.020
SAV H21 C21 single 1.059 0.020
SAV H21A C21 single 1.059 0.020
SAV H21B C21 single 1.059 0.020
SAV H1 C1 single 1.059 0.020
SAV H1A C1 single 1.059 0.020
SAV H1B C1 single 1.059 0.020
SAV H3 C3 single 1.083 0.020
SAV H11 C11 single 1.083 0.020
SAV H14 C14 single 1.059 0.020
SAV H14A C14 single 1.059 0.020
SAV H14B C14 single 1.059 0.020
SAV HN5 N5 single 1.040 0.020
SAV H16 C16 single 1.083 0.020
SAV H19 C19 single 1.059 0.020
SAV H19A C19 single 1.059 0.020
SAV H19B C19 single 1.059 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
SAV H19 C19 H19A 109.470 3.000
SAV H19 C19 H19B 109.470 3.000
SAV H19A C19 H19B 109.470 3.000
SAV H19 C19 O2 109.470 3.000
SAV H19A C19 O2 109.470 3.000
SAV H19B C19 O2 109.470 3.000
SAV C19 O2 C18 120.000 3.000
SAV O2 C18 C17 120.000 3.000
SAV O2 C18 C20 120.000 3.000
SAV C17 C18 C20 120.000 3.000
SAV C18 C17 H17 120.000 3.000
SAV C18 C17 C4 120.000 3.000
SAV H17 C17 C4 120.000 3.000
SAV C18 C20 O3 120.000 3.000
SAV C18 C20 C2 120.000 3.000
SAV O3 C20 C2 120.000 3.000
SAV C20 O3 C21 120.000 3.000
SAV O3 C21 H21B 109.470 3.000
SAV O3 C21 H21A 109.470 3.000
SAV O3 C21 H21 109.470 3.000
SAV H21B C21 H21A 109.470 3.000
SAV H21B C21 H21 109.470 3.000
SAV H21A C21 H21 109.470 3.000
SAV C20 C2 O1 120.000 3.000
SAV C20 C2 C3 120.000 3.000
SAV O1 C2 C3 120.000 3.000
SAV C2 O1 C1 120.000 3.000
SAV O1 C1 H1B 109.470 3.000
SAV O1 C1 H1A 109.470 3.000
SAV O1 C1 H1 109.470 3.000
SAV H1B C1 H1A 109.470 3.000
SAV H1B C1 H1 109.470 3.000
SAV H1A C1 H1 109.470 3.000
SAV C2 C3 H3 120.000 3.000
SAV C2 C3 C4 120.000 3.000
SAV H3 C3 C4 120.000 3.000
SAV C3 C4 N1 120.000 3.000
SAV C3 C4 C17 120.000 3.000
SAV N1 C4 C17 120.000 3.000
SAV C4 N1 HN1 120.000 3.000
SAV C4 N1 C5 120.000 3.000
SAV HN1 N1 C5 120.000 3.000
SAV N1 C5 N2 120.000 3.000
SAV N1 C5 N6 120.000 3.000
SAV N2 C5 N6 120.000 3.000
SAV C5 N2 C6 120.000 3.000
SAV N2 C6 H6 120.000 3.000
SAV N2 C6 C7 120.000 3.000
SAV H6 C6 C7 120.000 3.000
SAV C5 N6 C8 120.000 3.000
SAV N6 C8 C7 120.000 3.000
SAV N6 C8 N3 120.000 3.000
SAV C7 C8 N3 120.000 3.000
SAV C8 C7 H7 120.000 3.000
SAV C8 C7 C6 120.000 3.000
SAV H7 C7 C6 120.000 3.000
SAV C8 N3 HN3 120.000 3.000
SAV C8 N3 C9 120.000 3.000
SAV HN3 N3 C9 120.000 3.000
SAV N3 C9 C16 120.000 3.000
SAV N3 C9 C10 120.000 3.000
SAV C16 C9 C10 120.000 3.000
SAV C9 C16 H16 120.000 3.000
SAV C9 C16 C15 120.000 3.000
SAV H16 C16 C15 120.000 3.000
SAV C16 C15 C12 120.000 3.000
SAV C16 C15 N5 132.000 3.000
SAV C12 C15 N5 108.000 3.000
SAV C15 C12 C11 120.000 3.000
SAV C15 C12 C13 108.000 3.000
SAV C11 C12 C13 126.000 3.000
SAV C12 C11 H11 120.000 3.000
SAV C12 C11 C10 120.000 3.000
SAV H11 C11 C10 120.000 3.000
SAV C11 C10 H10 120.000 3.000
SAV C11 C10 C9 120.000 3.000
SAV H10 C10 C9 120.000 3.000
SAV C15 N5 HN5 126.000 3.000
SAV C15 N5 N4 108.000 3.000
SAV HN5 N5 N4 108.000 3.000
SAV N5 N4 C13 108.000 3.000
SAV N4 C13 C14 126.000 3.000
SAV N4 C13 C12 108.000 3.000
SAV C14 C13 C12 108.000 3.000
SAV C13 C14 H14B 109.470 3.000
SAV C13 C14 H14A 109.470 3.000
SAV C13 C14 H14 109.470 3.000
SAV H14B C14 H14A 109.470 3.000
SAV H14B C14 H14 109.470 3.000
SAV H14A C14 H14 109.470 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
SAV var_1 H19B C19 O2 C18 179.976 20.000 1
SAV var_2 C19 O2 C18 C20 179.920 20.000 1
SAV CONST_1 O2 C18 C17 C4 180.000 0.000 0
SAV CONST_2 O2 C18 C20 C2 180.000 0.000 0
SAV var_3 C18 C20 O3 C21 -90.321 20.000 1
SAV var_4 C20 O3 C21 H21 -60.007 20.000 1
SAV CONST_3 C18 C20 C2 C3 0.000 0.000 0
SAV var_5 C20 C2 O1 C1 -179.998 20.000 1
SAV var_6 C2 O1 C1 H1 -59.986 20.000 1
SAV CONST_4 C20 C2 C3 C4 0.000 0.000 0
SAV CONST_5 C2 C3 C4 N1 180.000 0.000 0
SAV CONST_6 C3 C4 C17 C18 0.000 0.000 0
SAV var_7 C3 C4 N1 C5 -39.303 20.000 1
SAV var_8 C4 N1 C5 N6 173.941 20.000 1
SAV CONST_7 N1 C5 N2 C6 180.000 0.000 0
SAV CONST_8 C5 N2 C6 C7 0.000 0.000 0
SAV CONST_9 N2 C6 C7 C8 0.000 0.000 0
SAV CONST_10 N1 C5 N6 C8 180.000 0.000 0
SAV CONST_11 C5 N6 C8 N3 180.000 0.000 0
SAV CONST_12 N6 C8 C7 C6 0.000 0.000 0
SAV var_9 N6 C8 N3 C9 -4.926 20.000 1
SAV var_10 C8 N3 C9 C16 -36.977 20.000 1
SAV CONST_13 N3 C9 C16 C15 180.000 0.000 0
SAV CONST_14 C9 C16 C15 N5 180.000 0.000 0
SAV CONST_15 C16 C15 C12 C11 0.000 0.000 0
SAV CONST_16 C15 C12 C11 C10 0.000 0.000 0
SAV CONST_17 C12 C11 C10 C9 0.000 0.000 0
SAV CONST_18 C11 C10 C9 N3 180.000 0.000 0
SAV CONST_19 C16 C15 N5 N4 180.000 0.000 0
SAV CONST_20 C15 N5 N4 C13 0.000 0.000 0
SAV CONST_21 N5 N4 C13 C14 180.000 0.000 0
SAV CONST_22 N4 C13 C12 C15 0.000 0.000 0
SAV var_11 N4 C13 C14 H14 -89.963 20.000 1
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
SAV plan-1 N1 0.020
SAV plan-1 C4 0.020
SAV plan-1 C5 0.020
SAV plan-1 HN1 0.020
SAV plan-2 N3 0.020
SAV plan-2 C8 0.020
SAV plan-2 C9 0.020
SAV plan-2 HN3 0.020
SAV plan-3 C4 0.020
SAV plan-3 N1 0.020
SAV plan-3 C17 0.020
SAV plan-3 C3 0.020
SAV plan-3 C20 0.020
SAV plan-3 C2 0.020
SAV plan-3 C18 0.020
SAV plan-3 H17 0.020
SAV plan-3 O3 0.020
SAV plan-3 O1 0.020
SAV plan-3 H3 0.020
SAV plan-3 O2 0.020
SAV plan-3 HN1 0.020
SAV plan-4 C5 0.020
SAV plan-4 N1 0.020
SAV plan-4 N2 0.020
SAV plan-4 N6 0.020
SAV plan-4 C6 0.020
SAV plan-4 C7 0.020
SAV plan-4 C8 0.020
SAV plan-4 H6 0.020
SAV plan-4 H7 0.020
SAV plan-4 N3 0.020
SAV plan-4 HN1 0.020
SAV plan-4 HN3 0.020
SAV plan-5 C10 0.020
SAV plan-5 C9 0.020
SAV plan-5 C11 0.020
SAV plan-5 H10 0.020
SAV plan-5 C16 0.020
SAV plan-5 N3 0.020
SAV plan-5 C12 0.020
SAV plan-5 H11 0.020
SAV plan-5 C13 0.020
SAV plan-5 C15 0.020
SAV plan-5 H16 0.020
SAV plan-5 N4 0.020
SAV plan-5 N5 0.020
SAV plan-5 C14 0.020
SAV plan-5 HN5 0.020
SAV plan-5 HN3 0.020
# ------------------------------------------------------
|
