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
|
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
ACF ACF '"3-{[(2R,5S)-5-{[(2S)-2-(AMINOMETHYL' non-polymer 49 26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ACF
#
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
ACF O26 O OC -0.500 0.000 0.000 0.000
ACF C24 C C 0.000 0.000 0.000 0.000
ACF O25 O OC -0.500 0.000 0.000 0.000
ACF C15 C CR6 0.000 0.000 0.000 0.000
ACF C14 C CR16 0.000 0.000 0.000 0.000
ACF H14 H H 0.000 0.000 0.000 0.000
ACF C13 C CR16 0.000 0.000 0.000 0.000
ACF H13 H H 0.000 0.000 0.000 0.000
ACF C12 C CR6 0.000 0.000 0.000 0.000
ACF CL23 CL CL 0.000 0.000 0.000 0.000
ACF C16 C CR16 0.000 0.000 0.000 0.000
ACF H16 H H 0.000 0.000 0.000 0.000
ACF C10 C CR6 0.000 0.000 0.000 0.000
ACF O11 O O2 0.000 0.000 0.000 0.000
ACF C9 C CH2 0.000 0.000 0.000 0.000
ACF H91 H H 0.000 0.000 0.000 0.000
ACF H92 H H 0.000 0.000 0.000 0.000
ACF C6 C CH1 0.000 0.000 0.000 0.000
ACF H6 H H 0.000 0.000 0.000 0.000
ACF C5 C CH2 0.000 0.000 0.000 0.000
ACF H51 H H 0.000 0.000 0.000 0.000
ACF H52 H H 0.000 0.000 0.000 0.000
ACF C4 C CH2 0.000 0.000 0.000 0.000
ACF H42 H H 0.000 0.000 0.000 0.000
ACF H41 H H 0.000 0.000 0.000 0.000
ACF N7 N NH1 0.000 0.000 0.000 0.000
ACF HN7 H H 0.000 0.000 0.000 0.000
ACF C2 C CH1 0.000 0.000 0.000 0.000
ACF H2 H H 0.000 0.000 0.000 0.000
ACF C1 C C 0.000 0.000 0.000 0.000
ACF O3 O O 0.000 0.000 0.000 0.000
ACF N8 N N 0.000 0.000 0.000 0.000
ACF C20 C CH2 0.000 0.000 0.000 0.000
ACF H201 H H 0.000 0.000 0.000 0.000
ACF H202 H H 0.000 0.000 0.000 0.000
ACF C19 C CH2 0.000 0.000 0.000 0.000
ACF H191 H H 0.000 0.000 0.000 0.000
ACF H192 H H 0.000 0.000 0.000 0.000
ACF C18 C CH2 0.000 0.000 0.000 0.000
ACF H181 H H 0.000 0.000 0.000 0.000
ACF H182 H H 0.000 0.000 0.000 0.000
ACF C17 C CH1 0.000 0.000 0.000 0.000
ACF H17 H H 0.000 0.000 0.000 0.000
ACF C21 C CH2 0.000 0.000 0.000 0.000
ACF H211 H H 0.000 0.000 0.000 0.000
ACF H212 H H 0.000 0.000 0.000 0.000
ACF N22 N NH2 0.000 0.000 0.000 0.000
ACF H222 H H 0.000 0.000 0.000 0.000
ACF H221 H H 0.000 0.000 0.000 0.000
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
ACF O26 n/a C24 START
ACF C24 O26 C15 .
ACF O25 C24 . .
ACF C15 C24 C16 .
ACF C14 C15 C13 .
ACF H14 C14 . .
ACF C13 C14 C12 .
ACF H13 C13 . .
ACF C12 C13 CL23 .
ACF CL23 C12 . .
ACF C16 C15 C10 .
ACF H16 C16 . .
ACF C10 C16 O11 .
ACF O11 C10 C9 .
ACF C9 O11 C6 .
ACF H91 C9 . .
ACF H92 C9 . .
ACF C6 C9 N7 .
ACF H6 C6 . .
ACF C5 C6 C4 .
ACF H51 C5 . .
ACF H52 C5 . .
ACF C4 C5 H41 .
ACF H42 C4 . .
ACF H41 C4 . .
ACF N7 C6 C2 .
ACF HN7 N7 . .
ACF C2 N7 C1 .
ACF H2 C2 . .
ACF C1 C2 N8 .
ACF O3 C1 . .
ACF N8 C1 C20 .
ACF C20 N8 C19 .
ACF H201 C20 . .
ACF H202 C20 . .
ACF C19 C20 C18 .
ACF H191 C19 . .
ACF H192 C19 . .
ACF C18 C19 C17 .
ACF H181 C18 . .
ACF H182 C18 . .
ACF C17 C18 C21 .
ACF H17 C17 . .
ACF C21 C17 N22 .
ACF H211 C21 . .
ACF H212 C21 . .
ACF N22 C21 H221 .
ACF H222 N22 . .
ACF H221 N22 . END
ACF C2 C4 . ADD
ACF N8 C17 . ADD
ACF C10 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
ACF C1 C2 single 1.500 0.020
ACF O3 C1 double 1.220 0.020
ACF N8 C1 single 1.330 0.020
ACF C2 C4 single 1.524 0.020
ACF C2 N7 single 1.450 0.020
ACF H2 C2 single 1.099 0.020
ACF C4 C5 single 1.524 0.020
ACF H41 C4 single 1.092 0.020
ACF H42 C4 single 1.092 0.020
ACF C5 C6 single 1.524 0.020
ACF H51 C5 single 1.092 0.020
ACF H52 C5 single 1.092 0.020
ACF C6 C9 single 1.524 0.020
ACF N7 C6 single 1.450 0.020
ACF H6 C6 single 1.099 0.020
ACF C9 O11 single 1.426 0.020
ACF H91 C9 single 1.092 0.020
ACF H92 C9 single 1.092 0.020
ACF HN7 N7 single 1.010 0.020
ACF N8 C17 single 1.455 0.020
ACF C20 N8 single 1.455 0.020
ACF O11 C10 single 1.370 0.020
ACF C10 C12 double 1.487 0.020
ACF C10 C16 single 1.390 0.020
ACF C12 C13 single 1.390 0.020
ACF CL23 C12 single 1.795 0.020
ACF C13 C14 double 1.390 0.020
ACF H13 C13 single 1.083 0.020
ACF C14 C15 single 1.390 0.020
ACF H14 C14 single 1.083 0.020
ACF C16 C15 double 1.390 0.020
ACF C15 C24 single 1.500 0.020
ACF H16 C16 single 1.083 0.020
ACF C17 C18 single 1.524 0.020
ACF C21 C17 single 1.524 0.020
ACF H17 C17 single 1.099 0.020
ACF C18 C19 single 1.524 0.020
ACF H181 C18 single 1.092 0.020
ACF H182 C18 single 1.092 0.020
ACF C19 C20 single 1.524 0.020
ACF H191 C19 single 1.092 0.020
ACF H192 C19 single 1.092 0.020
ACF H201 C20 single 1.092 0.020
ACF H202 C20 single 1.092 0.020
ACF N22 C21 single 1.450 0.020
ACF H211 C21 single 1.092 0.020
ACF H212 C21 single 1.092 0.020
ACF H221 N22 single 1.010 0.020
ACF H222 N22 single 1.010 0.020
ACF O25 C24 deloc 1.250 0.020
ACF C24 O26 deloc 1.250 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
ACF O26 C24 O25 123.000 3.000
ACF O26 C24 C15 120.000 3.000
ACF O25 C24 C15 120.000 3.000
ACF C24 C15 C14 120.000 3.000
ACF C24 C15 C16 120.000 3.000
ACF C14 C15 C16 120.000 3.000
ACF C15 C14 H14 120.000 3.000
ACF C15 C14 C13 120.000 3.000
ACF H14 C14 C13 120.000 3.000
ACF C14 C13 H13 120.000 3.000
ACF C14 C13 C12 120.000 3.000
ACF H13 C13 C12 120.000 3.000
ACF C13 C12 CL23 120.000 3.000
ACF C13 C12 C10 120.000 3.000
ACF CL23 C12 C10 120.000 3.000
ACF C15 C16 H16 120.000 3.000
ACF C15 C16 C10 120.000 3.000
ACF H16 C16 C10 120.000 3.000
ACF C16 C10 O11 120.000 3.000
ACF C16 C10 C12 120.000 3.000
ACF O11 C10 C12 120.000 3.000
ACF C10 O11 C9 120.000 3.000
ACF O11 C9 H91 109.470 3.000
ACF O11 C9 H92 109.470 3.000
ACF O11 C9 C6 109.470 3.000
ACF H91 C9 H92 107.900 3.000
ACF H91 C9 C6 109.470 3.000
ACF H92 C9 C6 109.470 3.000
ACF C9 C6 H6 108.340 3.000
ACF C9 C6 C5 109.470 3.000
ACF C9 C6 N7 110.000 3.000
ACF H6 C6 C5 108.340 3.000
ACF H6 C6 N7 108.550 3.000
ACF C5 C6 N7 110.000 3.000
ACF C6 C5 H51 109.470 3.000
ACF C6 C5 H52 109.470 3.000
ACF C6 C5 C4 111.000 3.000
ACF H51 C5 H52 107.900 3.000
ACF H51 C5 C4 109.470 3.000
ACF H52 C5 C4 109.470 3.000
ACF C5 C4 H42 109.470 3.000
ACF C5 C4 H41 109.470 3.000
ACF C5 C4 C2 111.000 3.000
ACF H42 C4 H41 107.900 3.000
ACF H42 C4 C2 109.470 3.000
ACF H41 C4 C2 109.470 3.000
ACF C6 N7 HN7 118.500 3.000
ACF C6 N7 C2 120.000 3.000
ACF HN7 N7 C2 118.500 3.000
ACF N7 C2 H2 108.550 3.000
ACF N7 C2 C1 111.600 3.000
ACF N7 C2 C4 110.000 3.000
ACF H2 C2 C1 108.810 3.000
ACF H2 C2 C4 108.340 3.000
ACF C1 C2 C4 109.470 3.000
ACF C2 C1 O3 120.500 3.000
ACF C2 C1 N8 116.500 3.000
ACF O3 C1 N8 123.000 3.000
ACF C1 N8 C20 127.000 3.000
ACF C1 N8 C17 121.000 3.000
ACF C20 N8 C17 112.000 3.000
ACF N8 C20 H201 109.470 3.000
ACF N8 C20 H202 109.470 3.000
ACF N8 C20 C19 105.000 3.000
ACF H201 C20 H202 107.900 3.000
ACF H201 C20 C19 109.470 3.000
ACF H202 C20 C19 109.470 3.000
ACF C20 C19 H191 109.470 3.000
ACF C20 C19 H192 109.470 3.000
ACF C20 C19 C18 111.000 3.000
ACF H191 C19 H192 107.900 3.000
ACF H191 C19 C18 109.470 3.000
ACF H192 C19 C18 109.470 3.000
ACF C19 C18 H181 109.470 3.000
ACF C19 C18 H182 109.470 3.000
ACF C19 C18 C17 111.000 3.000
ACF H181 C18 H182 107.900 3.000
ACF H181 C18 C17 109.470 3.000
ACF H182 C18 C17 109.470 3.000
ACF C18 C17 H17 108.340 3.000
ACF C18 C17 C21 109.470 3.000
ACF C18 C17 N8 105.000 3.000
ACF H17 C17 C21 108.340 3.000
ACF H17 C17 N8 109.470 3.000
ACF C21 C17 N8 105.000 3.000
ACF C17 C21 H211 109.470 3.000
ACF C17 C21 H212 109.470 3.000
ACF C17 C21 N22 109.470 3.000
ACF H211 C21 H212 107.900 3.000
ACF H211 C21 N22 109.470 3.000
ACF H212 C21 N22 109.470 3.000
ACF C21 N22 H222 120.000 3.000
ACF C21 N22 H221 120.000 3.000
ACF H222 N22 H221 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
ACF var_1 O26 C24 C15 C16 0.000 20.000 1
ACF CONST_1 C24 C15 C14 C13 0.000 0.000 0
ACF CONST_2 C15 C14 C13 C12 0.000 0.000 0
ACF CONST_3 C14 C13 C12 CL23 0.000 0.000 0
ACF CONST_4 C24 C15 C16 C10 0.000 0.000 0
ACF CONST_5 C15 C16 C10 O11 0.000 0.000 0
ACF CONST_6 C16 C10 C12 C13 0.000 0.000 0
ACF var_2 C16 C10 O11 C9 0.000 20.000 1
ACF var_3 C10 O11 C9 C6 0.000 20.000 1
ACF var_4 O11 C9 C6 N7 0.000 20.000 3
ACF var_5 C9 C6 C5 C4 0.000 20.000 3
ACF var_6 C6 C5 C4 C2 0.000 20.000 3
ACF var_7 C9 C6 N7 C2 0.000 20.000 3
ACF var_8 C6 N7 C2 C1 0.000 20.000 3
ACF var_9 N7 C2 C4 C5 0.000 20.000 3
ACF var_10 N7 C2 C1 N8 0.000 20.000 3
ACF CONST_7 C2 C1 N8 C20 0.000 0.000 0
ACF var_11 C1 N8 C17 C18 0.000 20.000 3
ACF var_12 C1 N8 C20 C19 0.000 20.000 1
ACF var_13 N8 C20 C19 C18 0.000 20.000 3
ACF var_14 C20 C19 C18 C17 0.000 20.000 3
ACF var_15 C19 C18 C17 C21 0.000 20.000 3
ACF var_16 C18 C17 C21 N22 0.000 20.000 3
ACF var_17 C17 C21 N22 H221 0.000 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
ACF chir_01 C2 C1 C4 N7 positiv
ACF chir_02 C6 C5 C9 N7 positiv
ACF chir_03 C17 N8 C18 C21 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
ACF plan-1 C1 0.020
ACF plan-1 C2 0.020
ACF plan-1 O3 0.020
ACF plan-1 N8 0.020
ACF plan-2 N7 0.020
ACF plan-2 C2 0.020
ACF plan-2 C6 0.020
ACF plan-2 HN7 0.020
ACF plan-3 N8 0.020
ACF plan-3 C1 0.020
ACF plan-3 C17 0.020
ACF plan-3 C20 0.020
ACF plan-4 C10 0.020
ACF plan-4 O11 0.020
ACF plan-4 C12 0.020
ACF plan-4 C16 0.020
ACF plan-4 C13 0.020
ACF plan-4 C14 0.020
ACF plan-4 C15 0.020
ACF plan-4 CL23 0.020
ACF plan-4 H13 0.020
ACF plan-4 H14 0.020
ACF plan-4 C24 0.020
ACF plan-4 H16 0.020
ACF plan-5 N22 0.020
ACF plan-5 C21 0.020
ACF plan-5 H221 0.020
ACF plan-5 H222 0.020
ACF plan-6 C24 0.020
ACF plan-6 C15 0.020
ACF plan-6 O25 0.020
ACF plan-6 O26 0.020
# ------------------------------------------------------
|
