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
|
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
ACC ACC 'N-[N-[2-AMINO-6-OXO-HEXANOIC ACID-6-' non-polymer 46 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ACC
#
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
ACC O27 O O 0.000 0.000 0.000 0.000
ACC C8 C C 0.000 -1.150 0.039 0.384
ACC C9 C CH2 0.000 -1.453 0.361 1.826
ACC H92 H H 0.000 -1.993 -0.473 2.279
ACC H91 H H 0.000 -2.069 1.261 1.876
ACC C10 C CH2 0.000 -0.144 0.593 2.582
ACC H102 H H 0.000 0.395 1.427 2.127
ACC H101 H H 0.000 0.471 -0.308 2.530
ACC C13 C CH2 0.000 -0.451 0.920 4.045
ACC H132 H H 0.000 -0.990 0.086 4.498
ACC H131 H H 0.000 -1.067 1.820 4.095
ACC C16 C CH1 0.000 0.858 1.154 4.801
ACC H16 H H 0.000 1.441 1.933 4.291
ACC C20 C C 0.000 0.553 1.595 6.209
ACC O22 O OC -0.500 0.607 0.771 7.149
ACC O21 O OC -0.500 0.245 2.785 6.439
ACC N19 N NT3 1.000 1.633 -0.094 4.836
ACC H191 H H 0.000 1.840 -0.394 3.870
ACC H192 H H 0.000 2.515 0.067 5.346
ACC H193 H H 0.000 1.082 -0.823 5.315
ACC N7 N NH1 0.000 -2.157 -0.206 -0.477
ACC H7 H H 0.000 -3.114 -0.175 -0.158
ACC C3 C CH1 0.000 -1.863 -0.519 -1.878
ACC H3 H H 0.000 -0.984 0.055 -2.205
ACC C35 C CH2 0.000 -1.576 -2.015 -2.017
ACC H352 H H 0.000 -1.357 -2.248 -3.062
ACC H351 H H 0.000 -2.450 -2.585 -1.694
ACC S37 S SH1 0.000 -0.149 -2.456 -0.986
ACC H37 H H 0.000 -0.144 -3.748 -1.300
ACC C1 C C 0.000 -3.047 -0.153 -2.734
ACC O6 O O 0.000 -4.040 0.323 -2.225
ACC N2 N NH1 0.000 -3.004 -0.353 -4.066
ACC H2 H H 0.000 -2.178 -0.749 -4.491
ACC C4 C CH1 0.000 -4.155 0.002 -4.899
ACC H4 H H 0.000 -5.083 -0.190 -4.342
ACC C23 C C 0.000 -4.081 1.463 -5.262
ACC O26 O OC -0.500 -3.127 2.161 -4.852
ACC O25 O OC -0.500 -4.972 1.977 -5.974
ACC C5 C CH2 0.000 -4.143 -0.842 -6.175
ACC H52 H H 0.000 -3.185 -0.718 -6.683
ACC H51 H H 0.000 -4.949 -0.515 -6.835
ACC S41 S S2 0.000 -4.382 -2.589 -5.746
ACC C42 C CH3 0.000 -4.325 -3.330 -7.401
ACC H421 H H 0.000 -5.100 -2.927 -8.007
ACC H422 H H 0.000 -3.388 -3.125 -7.859
ACC H423 H H 0.000 -4.453 -4.382 -7.333
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
ACC O27 n/a C8 START
ACC C8 O27 N7 .
ACC C9 C8 C10 .
ACC H92 C9 . .
ACC H91 C9 . .
ACC C10 C9 C13 .
ACC H102 C10 . .
ACC H101 C10 . .
ACC C13 C10 C16 .
ACC H132 C13 . .
ACC H131 C13 . .
ACC C16 C13 N19 .
ACC H16 C16 . .
ACC C20 C16 O21 .
ACC O22 C20 . .
ACC O21 C20 . .
ACC N19 C16 H193 .
ACC H191 N19 . .
ACC H192 N19 . .
ACC H193 N19 . .
ACC N7 C8 C3 .
ACC H7 N7 . .
ACC C3 N7 C1 .
ACC H3 C3 . .
ACC C35 C3 S37 .
ACC H352 C35 . .
ACC H351 C35 . .
ACC S37 C35 H37 .
ACC H37 S37 . .
ACC C1 C3 N2 .
ACC O6 C1 . .
ACC N2 C1 C4 .
ACC H2 N2 . .
ACC C4 N2 C5 .
ACC H4 C4 . .
ACC C23 C4 O25 .
ACC O26 C23 . .
ACC O25 C23 . .
ACC C5 C4 S41 .
ACC H52 C5 . .
ACC H51 C5 . .
ACC S41 C5 C42 .
ACC C42 S41 H423 .
ACC H421 C42 . .
ACC H422 C42 . .
ACC H423 C42 . END
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
ACC N2 C1 single 1.330 0.020
ACC C1 C3 single 1.500 0.020
ACC O6 C1 double 1.220 0.020
ACC C4 N2 single 1.450 0.020
ACC H2 N2 single 1.010 0.020
ACC C3 N7 single 1.450 0.020
ACC C35 C3 single 1.524 0.020
ACC H3 C3 single 1.099 0.020
ACC C5 C4 single 1.524 0.020
ACC C23 C4 single 1.500 0.020
ACC H4 C4 single 1.099 0.020
ACC S41 C5 single 1.762 0.020
ACC H52 C5 single 1.092 0.020
ACC H51 C5 single 1.092 0.020
ACC N7 C8 single 1.330 0.020
ACC H7 N7 single 1.010 0.020
ACC C9 C8 single 1.510 0.020
ACC C8 O27 double 1.220 0.020
ACC C10 C9 single 1.524 0.020
ACC H92 C9 single 1.092 0.020
ACC H91 C9 single 1.092 0.020
ACC C13 C10 single 1.524 0.020
ACC H102 C10 single 1.092 0.020
ACC H101 C10 single 1.092 0.020
ACC C16 C13 single 1.524 0.020
ACC H132 C13 single 1.092 0.020
ACC H131 C13 single 1.092 0.020
ACC N19 C16 single 1.488 0.020
ACC C20 C16 single 1.500 0.020
ACC H16 C16 single 1.099 0.020
ACC H193 N19 single 1.033 0.020
ACC H192 N19 single 1.033 0.020
ACC H191 N19 single 1.033 0.020
ACC O21 C20 deloc 1.250 0.020
ACC O22 C20 deloc 1.250 0.020
ACC O25 C23 deloc 1.250 0.020
ACC O26 C23 deloc 1.250 0.020
ACC S37 C35 single 1.810 0.020
ACC H352 C35 single 1.092 0.020
ACC H351 C35 single 1.092 0.020
ACC H37 S37 single 1.330 0.020
ACC C42 S41 single 1.762 0.020
ACC H423 C42 single 1.059 0.020
ACC H422 C42 single 1.059 0.020
ACC H421 C42 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
ACC O27 C8 C9 120.500 3.000
ACC O27 C8 N7 123.000 3.000
ACC C9 C8 N7 116.500 3.000
ACC C8 C9 H92 109.470 3.000
ACC C8 C9 H91 109.470 3.000
ACC C8 C9 C10 109.470 3.000
ACC H92 C9 H91 107.900 3.000
ACC H92 C9 C10 109.470 3.000
ACC H91 C9 C10 109.470 3.000
ACC C9 C10 H102 109.470 3.000
ACC C9 C10 H101 109.470 3.000
ACC C9 C10 C13 111.000 3.000
ACC H102 C10 H101 107.900 3.000
ACC H102 C10 C13 109.470 3.000
ACC H101 C10 C13 109.470 3.000
ACC C10 C13 H132 109.470 3.000
ACC C10 C13 H131 109.470 3.000
ACC C10 C13 C16 111.000 3.000
ACC H132 C13 H131 107.900 3.000
ACC H132 C13 C16 109.470 3.000
ACC H131 C13 C16 109.470 3.000
ACC C13 C16 H16 108.340 3.000
ACC C13 C16 C20 109.470 3.000
ACC C13 C16 N19 110.000 3.000
ACC H16 C16 C20 108.810 3.000
ACC H16 C16 N19 108.550 3.000
ACC C20 C16 N19 111.600 3.000
ACC C16 C20 O22 118.500 3.000
ACC C16 C20 O21 118.500 3.000
ACC O22 C20 O21 123.000 3.000
ACC C16 N19 H191 109.470 3.000
ACC C16 N19 H192 109.470 3.000
ACC C16 N19 H193 109.470 3.000
ACC H191 N19 H192 109.470 3.000
ACC H191 N19 H193 109.470 3.000
ACC H192 N19 H193 109.470 3.000
ACC C8 N7 H7 120.000 3.000
ACC C8 N7 C3 121.500 3.000
ACC H7 N7 C3 118.500 3.000
ACC N7 C3 H3 108.550 3.000
ACC N7 C3 C35 110.000 3.000
ACC N7 C3 C1 111.600 3.000
ACC H3 C3 C35 108.340 3.000
ACC H3 C3 C1 108.810 3.000
ACC C35 C3 C1 109.470 3.000
ACC C3 C35 H352 109.470 3.000
ACC C3 C35 H351 109.470 3.000
ACC C3 C35 S37 112.500 3.000
ACC H352 C35 H351 107.900 3.000
ACC H352 C35 S37 109.470 3.000
ACC H351 C35 S37 109.470 3.000
ACC C35 S37 H37 96.000 3.000
ACC C3 C1 O6 120.500 3.000
ACC C3 C1 N2 116.500 3.000
ACC O6 C1 N2 123.000 3.000
ACC C1 N2 H2 120.000 3.000
ACC C1 N2 C4 121.500 3.000
ACC H2 N2 C4 118.500 3.000
ACC N2 C4 H4 108.550 3.000
ACC N2 C4 C23 111.600 3.000
ACC N2 C4 C5 110.000 3.000
ACC H4 C4 C23 108.810 3.000
ACC H4 C4 C5 108.340 3.000
ACC C23 C4 C5 109.470 3.000
ACC C4 C23 O26 118.500 3.000
ACC C4 C23 O25 118.500 3.000
ACC O26 C23 O25 123.000 3.000
ACC C4 C5 H52 109.470 3.000
ACC C4 C5 H51 109.470 3.000
ACC C4 C5 S41 109.500 3.000
ACC H52 C5 H51 107.900 3.000
ACC H52 C5 S41 109.500 3.000
ACC H51 C5 S41 109.500 3.000
ACC C5 S41 C42 99.999 3.000
ACC S41 C42 H421 109.500 3.000
ACC S41 C42 H422 109.500 3.000
ACC S41 C42 H423 109.500 3.000
ACC H421 C42 H422 109.470 3.000
ACC H421 C42 H423 109.470 3.000
ACC H422 C42 H423 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
ACC var_1 O27 C8 C9 C10 -0.027 20.000 3
ACC var_2 C8 C9 C10 C13 -179.996 20.000 3
ACC var_3 C9 C10 C13 C16 -179.964 20.000 3
ACC var_4 C10 C13 C16 N19 -65.012 20.000 3
ACC var_5 C13 C16 C20 O21 -79.983 20.000 3
ACC var_6 C13 C16 N19 H193 -60.019 20.000 1
ACC CONST_1 O27 C8 N7 C3 0.000 0.000 0
ACC var_7 C8 N7 C3 C1 -154.974 20.000 3
ACC var_8 N7 C3 C35 S37 -59.965 20.000 3
ACC var_9 C3 C35 S37 H37 -179.990 20.000 1
ACC var_10 N7 C3 C1 N2 -179.998 20.000 3
ACC CONST_2 C3 C1 N2 C4 180.000 0.000 0
ACC var_11 C1 N2 C4 C5 -154.990 20.000 3
ACC var_12 N2 C4 C23 O25 -179.997 20.000 3
ACC var_13 N2 C4 C5 S41 64.969 20.000 3
ACC var_14 C4 C5 S41 C42 179.998 20.000 1
ACC var_15 C5 S41 C42 H423 -179.973 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
ACC chir_01 C3 C1 N7 C35 negativ
ACC chir_02 C4 N2 C5 C23 positiv
ACC chir_03 C16 C13 N19 C20 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
ACC plan-1 C1 0.020
ACC plan-1 N2 0.020
ACC plan-1 C3 0.020
ACC plan-1 O6 0.020
ACC plan-1 H2 0.020
ACC plan-2 N2 0.020
ACC plan-2 C1 0.020
ACC plan-2 C4 0.020
ACC plan-2 H2 0.020
ACC plan-3 N7 0.020
ACC plan-3 C3 0.020
ACC plan-3 C8 0.020
ACC plan-3 H7 0.020
ACC plan-4 C8 0.020
ACC plan-4 N7 0.020
ACC plan-4 C9 0.020
ACC plan-4 O27 0.020
ACC plan-4 H7 0.020
ACC plan-5 C20 0.020
ACC plan-5 C16 0.020
ACC plan-5 O21 0.020
ACC plan-5 O22 0.020
ACC plan-6 C23 0.020
ACC plan-6 C4 0.020
ACC plan-6 O25 0.020
ACC plan-6 O26 0.020
# ------------------------------------------------------
|
