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
|
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
P77 P77 '2-chloro-10-[3-(4-methylpiperazin-1-' non-polymer 49 25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_P77
#
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
P77 CL CL CL 0.000 0.000 0.000 0.000
P77 C1 C CR6 0.000 -1.473 0.578 -0.715
P77 C6 C CR16 0.000 -2.677 -0.025 -0.399
P77 H6 H H 0.000 -2.697 -0.856 0.295
P77 C5 C CR66 0.000 -3.861 0.431 -0.967
P77 C4 C CR66 0.000 -3.825 1.504 -1.853
P77 C3 C CR16 0.000 -2.613 2.103 -2.167
P77 H3 H H 0.000 -2.586 2.936 -2.859
P77 C2 C CR16 0.000 -1.439 1.640 -1.600
P77 H2 H H 0.000 -0.495 2.109 -1.849
P77 N1 N NR6 0.000 -5.054 -0.203 -0.629
P77 C12 C CR66 0.000 -6.312 0.392 -0.701
P77 C11 C CR16 0.000 -7.333 -0.101 0.105
P77 H11 H H 0.000 -7.138 -0.931 0.773
P77 C10 C CR16 0.000 -8.594 0.462 0.057
P77 H10 H H 0.000 -9.384 0.072 0.687
P77 C9 C CR16 0.000 -8.849 1.521 -0.792
P77 H9 H H 0.000 -9.838 1.961 -0.827
P77 C8 C CR16 0.000 -7.841 2.021 -1.596
P77 H8 H H 0.000 -8.043 2.852 -2.260
P77 C7 C CR66 0.000 -6.572 1.460 -1.554
P77 S S S2 0.000 -5.304 2.113 -2.587
P77 C13 C CH2 0.000 -4.981 -1.592 -0.168
P77 H13 H H 0.000 -4.127 -2.086 -0.636
P77 H13A H H 0.000 -5.899 -2.116 -0.445
P77 C14 C CH2 0.000 -4.817 -1.616 1.352
P77 H14 H H 0.000 -5.671 -1.122 1.818
P77 H14A H H 0.000 -3.899 -1.091 1.627
P77 C15 C CH2 0.000 -4.740 -3.067 1.834
P77 H15 H H 0.000 -3.885 -3.560 1.367
P77 H15A H H 0.000 -5.657 -3.591 1.558
P77 N2 N NT 0.000 -4.582 -3.091 3.293
P77 C16 C CH2 0.000 -5.781 -2.566 3.962
P77 H16 H H 0.000 -6.634 -3.211 3.739
P77 H16A H H 0.000 -5.986 -1.556 3.602
P77 C17 C CH2 0.000 -5.546 -2.533 5.474
P77 H17A H H 0.000 -6.446 -2.170 5.975
P77 H17 H H 0.000 -4.711 -1.865 5.699
P77 C19 C CH2 0.000 -4.268 -4.446 3.768
P77 H19 H H 0.000 -3.368 -4.809 3.267
P77 H19A H H 0.000 -5.102 -5.113 3.543
P77 C18 C CH2 0.000 -4.033 -4.412 5.280
P77 H18 H H 0.000 -3.180 -3.767 5.502
P77 H18A H H 0.000 -3.826 -5.423 5.639
P77 N3 N NT 0.000 -5.232 -3.889 5.948
P77 C20 C CH3 0.000 -5.073 -3.912 7.408
P77 H20B H H 0.000 -4.848 -4.898 7.723
P77 H20A H H 0.000 -4.284 -3.263 7.688
P77 H20 H H 0.000 -5.973 -3.592 7.866
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
P77 CL n/a C1 START
P77 C1 CL C6 .
P77 C6 C1 C5 .
P77 H6 C6 . .
P77 C5 C6 N1 .
P77 C4 C5 C3 .
P77 C3 C4 C2 .
P77 H3 C3 . .
P77 C2 C3 H2 .
P77 H2 C2 . .
P77 N1 C5 C13 .
P77 C12 N1 C7 .
P77 C11 C12 C10 .
P77 H11 C11 . .
P77 C10 C11 C9 .
P77 H10 C10 . .
P77 C9 C10 C8 .
P77 H9 C9 . .
P77 C8 C9 H8 .
P77 H8 C8 . .
P77 C7 C12 S .
P77 S C7 . .
P77 C13 N1 C14 .
P77 H13 C13 . .
P77 H13A C13 . .
P77 C14 C13 C15 .
P77 H14 C14 . .
P77 H14A C14 . .
P77 C15 C14 N2 .
P77 H15 C15 . .
P77 H15A C15 . .
P77 N2 C15 C19 .
P77 C16 N2 C17 .
P77 H16 C16 . .
P77 H16A C16 . .
P77 C17 C16 H17 .
P77 H17A C17 . .
P77 H17 C17 . .
P77 C19 N2 C18 .
P77 H19 C19 . .
P77 H19A C19 . .
P77 C18 C19 N3 .
P77 H18 C18 . .
P77 H18A C18 . .
P77 N3 C18 C20 .
P77 C20 N3 H20 .
P77 H20B C20 . .
P77 H20A C20 . .
P77 H20 C20 . END
P77 S C4 . ADD
P77 C1 C2 . ADD
P77 N3 C17 . ADD
P77 C7 C8 . 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
P77 S C4 single 1.695 0.020
P77 S C7 single 1.695 0.020
P77 C1 CL single 1.795 0.020
P77 C1 C2 double 1.390 0.020
P77 C6 C1 single 1.390 0.020
P77 N1 C5 single 1.410 0.020
P77 C12 N1 single 1.410 0.020
P77 C13 N1 single 1.465 0.020
P77 C2 C3 single 1.390 0.020
P77 H2 C2 single 1.083 0.020
P77 C19 N2 single 1.469 0.020
P77 N2 C15 single 1.469 0.020
P77 C16 N2 single 1.469 0.020
P77 C3 C4 double 1.390 0.020
P77 H3 C3 single 1.083 0.020
P77 N3 C18 single 1.469 0.020
P77 N3 C17 single 1.469 0.020
P77 C20 N3 single 1.469 0.020
P77 C4 C5 single 1.490 0.020
P77 C5 C6 double 1.390 0.020
P77 H6 C6 single 1.083 0.020
P77 C7 C8 double 1.390 0.020
P77 C7 C12 single 1.490 0.020
P77 C8 C9 single 1.390 0.020
P77 H8 C8 single 1.083 0.020
P77 C9 C10 double 1.390 0.020
P77 H9 C9 single 1.083 0.020
P77 C10 C11 single 1.390 0.020
P77 H10 C10 single 1.083 0.020
P77 C11 C12 double 1.390 0.020
P77 H11 C11 single 1.083 0.020
P77 C14 C13 single 1.524 0.020
P77 H13 C13 single 1.092 0.020
P77 H13A C13 single 1.092 0.020
P77 C15 C14 single 1.524 0.020
P77 H14 C14 single 1.092 0.020
P77 H14A C14 single 1.092 0.020
P77 H15 C15 single 1.092 0.020
P77 H15A C15 single 1.092 0.020
P77 C17 C16 single 1.524 0.020
P77 H16 C16 single 1.092 0.020
P77 H16A C16 single 1.092 0.020
P77 H17 C17 single 1.092 0.020
P77 H17A C17 single 1.092 0.020
P77 C18 C19 single 1.524 0.020
P77 H18 C18 single 1.092 0.020
P77 H18A C18 single 1.092 0.020
P77 H19 C19 single 1.092 0.020
P77 H19A C19 single 1.092 0.020
P77 H20 C20 single 1.059 0.020
P77 H20A C20 single 1.059 0.020
P77 H20B C20 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
P77 CL C1 C6 120.000 3.000
P77 CL C1 C2 120.000 3.000
P77 C6 C1 C2 120.000 3.000
P77 C1 C6 H6 120.000 3.000
P77 C1 C6 C5 120.000 3.000
P77 H6 C6 C5 120.000 3.000
P77 C6 C5 C4 120.000 3.000
P77 C6 C5 N1 120.000 3.000
P77 C4 C5 N1 120.000 3.000
P77 C5 C4 C3 120.000 3.000
P77 C5 C4 S 120.000 3.000
P77 C3 C4 S 120.000 3.000
P77 C4 C3 H3 120.000 3.000
P77 C4 C3 C2 120.000 3.000
P77 H3 C3 C2 120.000 3.000
P77 C3 C2 H2 120.000 3.000
P77 C3 C2 C1 120.000 3.000
P77 H2 C2 C1 120.000 3.000
P77 C5 N1 C12 120.000 3.000
P77 C5 N1 C13 120.000 3.000
P77 C12 N1 C13 120.000 3.000
P77 N1 C12 C11 120.000 3.000
P77 N1 C12 C7 120.000 3.000
P77 C11 C12 C7 120.000 3.000
P77 C12 C11 H11 120.000 3.000
P77 C12 C11 C10 120.000 3.000
P77 H11 C11 C10 120.000 3.000
P77 C11 C10 H10 120.000 3.000
P77 C11 C10 C9 120.000 3.000
P77 H10 C10 C9 120.000 3.000
P77 C10 C9 H9 120.000 3.000
P77 C10 C9 C8 120.000 3.000
P77 H9 C9 C8 120.000 3.000
P77 C9 C8 H8 120.000 3.000
P77 C9 C8 C7 120.000 3.000
P77 H8 C8 C7 120.000 3.000
P77 C12 C7 S 120.000 3.000
P77 C12 C7 C8 120.000 3.000
P77 S C7 C8 120.000 3.000
P77 C7 S C4 103.402 3.000
P77 N1 C13 H13 109.470 3.000
P77 N1 C13 H13A 109.470 3.000
P77 N1 C13 C14 109.470 3.000
P77 H13 C13 H13A 107.900 3.000
P77 H13 C13 C14 109.470 3.000
P77 H13A C13 C14 109.470 3.000
P77 C13 C14 H14 109.470 3.000
P77 C13 C14 H14A 109.470 3.000
P77 C13 C14 C15 111.000 3.000
P77 H14 C14 H14A 107.900 3.000
P77 H14 C14 C15 109.470 3.000
P77 H14A C14 C15 109.470 3.000
P77 C14 C15 H15 109.470 3.000
P77 C14 C15 H15A 109.470 3.000
P77 C14 C15 N2 109.470 3.000
P77 H15 C15 H15A 107.900 3.000
P77 H15 C15 N2 109.470 3.000
P77 H15A C15 N2 109.470 3.000
P77 C15 N2 C16 109.470 3.000
P77 C15 N2 C19 109.470 3.000
P77 C16 N2 C19 109.470 3.000
P77 N2 C16 H16 109.470 3.000
P77 N2 C16 H16A 109.470 3.000
P77 N2 C16 C17 109.470 3.000
P77 H16 C16 H16A 107.900 3.000
P77 H16 C16 C17 109.470 3.000
P77 H16A C16 C17 109.470 3.000
P77 C16 C17 H17A 109.470 3.000
P77 C16 C17 H17 109.470 3.000
P77 C16 C17 N3 109.470 3.000
P77 H17A C17 H17 107.900 3.000
P77 H17A C17 N3 109.470 3.000
P77 H17 C17 N3 109.470 3.000
P77 N2 C19 H19 109.470 3.000
P77 N2 C19 H19A 109.470 3.000
P77 N2 C19 C18 109.470 3.000
P77 H19 C19 H19A 107.900 3.000
P77 H19 C19 C18 109.470 3.000
P77 H19A C19 C18 109.470 3.000
P77 C19 C18 H18 109.470 3.000
P77 C19 C18 H18A 109.470 3.000
P77 C19 C18 N3 109.470 3.000
P77 H18 C18 H18A 107.900 3.000
P77 H18 C18 N3 109.470 3.000
P77 H18A C18 N3 109.470 3.000
P77 C18 N3 C20 109.470 3.000
P77 C18 N3 C17 109.470 3.000
P77 C20 N3 C17 109.470 3.000
P77 N3 C20 H20B 109.470 3.000
P77 N3 C20 H20A 109.470 3.000
P77 N3 C20 H20 109.470 3.000
P77 H20B C20 H20A 109.470 3.000
P77 H20B C20 H20 109.470 3.000
P77 H20A C20 H20 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
P77 CONST_1 CL C1 C2 C3 180.000 0.000 0
P77 CONST_2 CL C1 C6 C5 180.000 0.000 0
P77 CONST_3 C1 C6 C5 N1 180.000 0.000 0
P77 CONST_4 C6 C5 C4 C3 0.000 0.000 0
P77 CONST_5 C5 C4 C3 C2 0.000 0.000 0
P77 CONST_6 C4 C3 C2 C1 0.000 0.000 0
P77 CONST_7 C6 C5 N1 C13 -30.000 0.000 0
P77 CONST_8 C5 N1 C12 C7 30.000 0.000 0
P77 CONST_9 N1 C12 C11 C10 180.000 0.000 0
P77 CONST_10 C12 C11 C10 C9 0.000 0.000 0
P77 CONST_11 C11 C10 C9 C8 0.000 0.000 0
P77 CONST_12 C10 C9 C8 C7 0.000 0.000 0
P77 CONST_13 N1 C12 C7 S 0.000 0.000 0
P77 CONST_14 C12 C7 C8 C9 0.000 0.000 0
P77 CONST_15 C12 C7 S C4 -30.000 0.000 0
P77 CONST_16 C7 S C4 C5 30.000 0.000 0
P77 var_1 C5 N1 C13 C14 90.058 20.000 1
P77 var_2 N1 C13 C14 C15 -179.965 20.000 3
P77 var_3 C13 C14 C15 N2 -179.986 20.000 3
P77 var_4 C14 C15 N2 C19 -170.008 20.000 1
P77 var_5 C15 N2 C16 C17 180.000 20.000 1
P77 var_6 N2 C16 C17 N3 -60.000 20.000 3
P77 var_7 C15 N2 C19 C18 180.000 20.000 1
P77 var_8 N2 C19 C18 N3 60.000 20.000 3
P77 var_9 C19 C18 N3 C20 180.000 20.000 1
P77 var_10 C18 N3 C17 C16 60.000 20.000 1
P77 var_11 C18 N3 C20 H20 -176.209 20.000 1
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
P77 chir_01 N2 C15 C16 C19 negativ
P77 chir_02 N3 C17 C18 C20 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
P77 plan-1 C1 0.020
P77 plan-1 CL 0.020
P77 plan-1 C2 0.020
P77 plan-1 C6 0.020
P77 plan-1 C3 0.020
P77 plan-1 C4 0.020
P77 plan-1 C5 0.020
P77 plan-1 H2 0.020
P77 plan-1 H3 0.020
P77 plan-1 S 0.020
P77 plan-1 N1 0.020
P77 plan-1 H6 0.020
P77 plan-1 C7 0.020
P77 plan-1 C12 0.020
P77 plan-1 C8 0.020
P77 plan-1 C9 0.020
P77 plan-1 C10 0.020
P77 plan-1 C11 0.020
P77 plan-1 C13 0.020
P77 plan-1 H8 0.020
P77 plan-1 H9 0.020
P77 plan-1 H10 0.020
P77 plan-1 H11 0.020
# ------------------------------------------------------
|
