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
|
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
HJ2 HJ2 '"(2R)-2-[(R)-{[(6S)-6-amino-6-carbox' non-polymer 46 26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HJ2
#
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
HJ2 O9 O OC -0.500 0.000 0.000 0.000
HJ2 C8 C C 0.000 -0.172 -0.399 -1.173
HJ2 O4 O OC -0.500 0.764 -0.955 -1.789
HJ2 C7 C CH1 0.000 -1.508 -0.210 -1.845
HJ2 H7 H H 0.000 -1.920 -1.190 -2.126
HJ2 C6 C CH1 0.000 -1.331 0.647 -3.100
HJ2 H6 H H 0.000 -2.297 0.773 -3.608
HJ2 N5 N NH1 0.000 -0.366 0.010 -4.009
HJ2 HN5 H H 0.000 -0.122 -0.961 -3.876
HJ2 C4 C C 0.000 0.214 0.726 -5.049
HJ2 C13 C C 0.000 0.891 -0.067 -6.091
HJ2 O15 O OC -0.500 1.341 0.497 -7.113
HJ2 O14 O OC -0.500 1.016 -1.304 -5.954
HJ2 C3 C C 0.000 0.225 2.028 -5.208
HJ2 C81 C CH3 0.000 0.943 2.568 -6.418
HJ2 H17 H H 0.000 1.961 2.279 -6.385
HJ2 H16 H H 0.000 0.496 2.181 -7.297
HJ2 H15 H H 0.000 0.877 3.626 -6.427
HJ2 C2 C CH2 0.000 -0.413 3.028 -4.288
HJ2 H4 H H 0.000 -1.381 3.331 -4.693
HJ2 H2 H H 0.000 0.233 3.905 -4.198
HJ2 S1 S S2 0.000 -0.649 2.276 -2.649
HJ2 N2 N NH1 0.000 -2.428 0.460 -0.923
HJ2 H5 H H 0.000 -2.538 1.463 -0.959
HJ2 C9 C C 0.000 -3.127 -0.262 -0.025
HJ2 O5 O O 0.000 -2.994 -1.467 0.019
HJ2 C10 C CH2 0.000 -4.074 0.427 0.924
HJ2 H61 H H 0.000 -4.841 0.955 0.354
HJ2 H71 H H 0.000 -3.519 1.142 1.535
HJ2 C11 C CH2 0.000 -4.735 -0.614 1.830
HJ2 H8 H H 0.000 -3.967 -1.141 2.399
HJ2 H9 H H 0.000 -5.288 -1.329 1.217
HJ2 C12 C CH2 0.000 -5.696 0.085 2.793
HJ2 H10 H H 0.000 -6.463 0.612 2.221
HJ2 H11 H H 0.000 -5.141 0.801 3.403
HJ2 C131 C CH2 0.000 -6.357 -0.956 3.699
HJ2 H12 H H 0.000 -5.588 -1.482 4.269
HJ2 H13 H H 0.000 -6.910 -1.672 3.087
HJ2 C14 C CH1 0.000 -7.318 -0.257 4.662
HJ2 H14 H H 0.000 -8.037 0.346 4.090
HJ2 N3 N NH2 0.000 -6.557 0.616 5.565
HJ2 H19 H H 0.000 -5.544 0.635 5.526
HJ2 H18 H H 0.000 -7.039 1.206 6.234
HJ2 C15 C C 0.000 -8.060 -1.290 5.471
HJ2 O6 O OC -0.500 -9.041 -1.886 4.974
HJ2 O7 O OC -0.500 -7.694 -1.552 6.638
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
HJ2 O9 n/a C8 START
HJ2 C8 O9 C7 .
HJ2 O4 C8 . .
HJ2 C7 C8 N2 .
HJ2 H7 C7 . .
HJ2 C6 C7 N5 .
HJ2 H6 C6 . .
HJ2 N5 C6 C4 .
HJ2 HN5 N5 . .
HJ2 C4 N5 C3 .
HJ2 C13 C4 O14 .
HJ2 O15 C13 . .
HJ2 O14 C13 . .
HJ2 C3 C4 C2 .
HJ2 C81 C3 H15 .
HJ2 H17 C81 . .
HJ2 H16 C81 . .
HJ2 H15 C81 . .
HJ2 C2 C3 S1 .
HJ2 H4 C2 . .
HJ2 H2 C2 . .
HJ2 S1 C2 . .
HJ2 N2 C7 C9 .
HJ2 H5 N2 . .
HJ2 C9 N2 C10 .
HJ2 O5 C9 . .
HJ2 C10 C9 C11 .
HJ2 H61 C10 . .
HJ2 H71 C10 . .
HJ2 C11 C10 C12 .
HJ2 H8 C11 . .
HJ2 H9 C11 . .
HJ2 C12 C11 C131 .
HJ2 H10 C12 . .
HJ2 H11 C12 . .
HJ2 C131 C12 C14 .
HJ2 H12 C131 . .
HJ2 H13 C131 . .
HJ2 C14 C131 C15 .
HJ2 H14 C14 . .
HJ2 N3 C14 H18 .
HJ2 H19 N3 . .
HJ2 H18 N3 . .
HJ2 C15 C14 O7 .
HJ2 O6 C15 . .
HJ2 O7 C15 . END
HJ2 C6 S1 . 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
HJ2 H7 C7 single 1.099 0.020
HJ2 C6 C7 single 1.524 0.020
HJ2 N2 C7 single 1.450 0.020
HJ2 C7 C8 single 1.500 0.020
HJ2 C6 S1 single 1.765 0.020
HJ2 N5 C6 single 1.450 0.020
HJ2 H6 C6 single 1.099 0.020
HJ2 S1 C2 single 1.762 0.020
HJ2 C2 C3 single 1.510 0.020
HJ2 H2 C2 single 1.092 0.020
HJ2 H4 C2 single 1.092 0.020
HJ2 C4 N5 single 1.330 0.020
HJ2 HN5 N5 single 1.010 0.020
HJ2 C13 C4 single 1.460 0.020
HJ2 C3 C4 double 1.330 0.020
HJ2 O14 C13 deloc 1.250 0.020
HJ2 O15 C13 deloc 1.250 0.020
HJ2 C81 C3 single 1.500 0.020
HJ2 H5 N2 single 1.010 0.020
HJ2 C9 N2 single 1.330 0.020
HJ2 H15 C81 single 1.059 0.020
HJ2 H16 C81 single 1.059 0.020
HJ2 H17 C81 single 1.059 0.020
HJ2 C10 C9 single 1.510 0.020
HJ2 O5 C9 double 1.220 0.020
HJ2 C11 C10 single 1.524 0.020
HJ2 H61 C10 single 1.092 0.020
HJ2 H71 C10 single 1.092 0.020
HJ2 C12 C11 single 1.524 0.020
HJ2 H8 C11 single 1.092 0.020
HJ2 H9 C11 single 1.092 0.020
HJ2 C131 C12 single 1.524 0.020
HJ2 H10 C12 single 1.092 0.020
HJ2 H11 C12 single 1.092 0.020
HJ2 C14 C131 single 1.524 0.020
HJ2 H12 C131 single 1.092 0.020
HJ2 H13 C131 single 1.092 0.020
HJ2 C15 C14 single 1.500 0.020
HJ2 N3 C14 single 1.450 0.020
HJ2 H14 C14 single 1.099 0.020
HJ2 O6 C15 deloc 1.250 0.020
HJ2 O7 C15 deloc 1.250 0.020
HJ2 H18 N3 single 1.010 0.020
HJ2 H19 N3 single 1.010 0.020
HJ2 O4 C8 deloc 1.250 0.020
HJ2 C8 O9 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
HJ2 O9 C8 O4 123.000 3.000
HJ2 O9 C8 C7 118.500 3.000
HJ2 O4 C8 C7 118.500 3.000
HJ2 C8 C7 H7 108.810 3.000
HJ2 C8 C7 C6 109.470 3.000
HJ2 C8 C7 N2 111.600 3.000
HJ2 H7 C7 C6 108.340 3.000
HJ2 H7 C7 N2 108.550 3.000
HJ2 C6 C7 N2 110.000 3.000
HJ2 C7 C6 H6 108.340 3.000
HJ2 C7 C6 N5 110.000 3.000
HJ2 C7 C6 S1 109.500 3.000
HJ2 H6 C6 N5 108.550 3.000
HJ2 H6 C6 S1 109.500 3.000
HJ2 N5 C6 S1 109.500 3.000
HJ2 C6 N5 HN5 118.500 3.000
HJ2 C6 N5 C4 121.500 3.000
HJ2 HN5 N5 C4 120.000 3.000
HJ2 N5 C4 C13 120.000 3.000
HJ2 N5 C4 C3 120.000 3.000
HJ2 C13 C4 C3 120.000 3.000
HJ2 C4 C13 O15 120.000 3.000
HJ2 C4 C13 O14 120.000 3.000
HJ2 O15 C13 O14 123.000 3.000
HJ2 C4 C3 C81 120.000 3.000
HJ2 C4 C3 C2 120.000 3.000
HJ2 C81 C3 C2 120.000 3.000
HJ2 C3 C81 H17 109.470 3.000
HJ2 C3 C81 H16 109.470 3.000
HJ2 C3 C81 H15 109.470 3.000
HJ2 H17 C81 H16 109.470 3.000
HJ2 H17 C81 H15 109.470 3.000
HJ2 H16 C81 H15 109.470 3.000
HJ2 C3 C2 H4 109.470 3.000
HJ2 C3 C2 H2 109.470 3.000
HJ2 C3 C2 S1 109.500 3.000
HJ2 H4 C2 H2 107.900 3.000
HJ2 H4 C2 S1 109.500 3.000
HJ2 H2 C2 S1 109.500 3.000
HJ2 C2 S1 C6 101.245 3.000
HJ2 C7 N2 H5 118.500 3.000
HJ2 C7 N2 C9 121.500 3.000
HJ2 H5 N2 C9 120.000 3.000
HJ2 N2 C9 O5 123.000 3.000
HJ2 N2 C9 C10 116.500 3.000
HJ2 O5 C9 C10 120.500 3.000
HJ2 C9 C10 H61 109.470 3.000
HJ2 C9 C10 H71 109.470 3.000
HJ2 C9 C10 C11 109.470 3.000
HJ2 H61 C10 H71 107.900 3.000
HJ2 H61 C10 C11 109.470 3.000
HJ2 H71 C10 C11 109.470 3.000
HJ2 C10 C11 H8 109.470 3.000
HJ2 C10 C11 H9 109.470 3.000
HJ2 C10 C11 C12 111.000 3.000
HJ2 H8 C11 H9 107.900 3.000
HJ2 H8 C11 C12 109.470 3.000
HJ2 H9 C11 C12 109.470 3.000
HJ2 C11 C12 H10 109.470 3.000
HJ2 C11 C12 H11 109.470 3.000
HJ2 C11 C12 C131 111.000 3.000
HJ2 H10 C12 H11 107.900 3.000
HJ2 H10 C12 C131 109.470 3.000
HJ2 H11 C12 C131 109.470 3.000
HJ2 C12 C131 H12 109.470 3.000
HJ2 C12 C131 H13 109.470 3.000
HJ2 C12 C131 C14 111.000 3.000
HJ2 H12 C131 H13 107.900 3.000
HJ2 H12 C131 C14 109.470 3.000
HJ2 H13 C131 C14 109.470 3.000
HJ2 C131 C14 H14 108.340 3.000
HJ2 C131 C14 N3 109.470 3.000
HJ2 C131 C14 C15 109.470 3.000
HJ2 H14 C14 N3 109.470 3.000
HJ2 H14 C14 C15 108.810 3.000
HJ2 N3 C14 C15 109.470 3.000
HJ2 C14 N3 H19 120.000 3.000
HJ2 C14 N3 H18 120.000 3.000
HJ2 H19 N3 H18 120.000 3.000
HJ2 C14 C15 O6 118.500 3.000
HJ2 C14 C15 O7 118.500 3.000
HJ2 O6 C15 O7 123.000 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
HJ2 var_1 O9 C8 C7 N2 -0.001 20.000 3
HJ2 var_2 C8 C7 C6 N5 57.727 20.000 3
HJ2 var_3 C7 C6 S1 C2 180.000 20.000 1
HJ2 var_4 C7 C6 N5 C4 -150.000 20.000 3
HJ2 CONST_1 C6 N5 C4 C3 0.000 0.000 0
HJ2 var_5 N5 C4 C13 O14 -5.869 20.000 1
HJ2 var_6 N5 C4 C3 C2 0.000 20.000 1
HJ2 var_7 C4 C3 C81 H15 179.992 20.000 1
HJ2 var_8 C4 C3 C2 S1 30.000 20.000 3
HJ2 var_9 C3 C2 S1 C6 -60.000 20.000 1
HJ2 var_10 C8 C7 N2 C9 -85.035 20.000 3
HJ2 CONST_2 C7 N2 C9 C10 180.000 0.000 0
HJ2 var_11 N2 C9 C10 C11 179.997 20.000 3
HJ2 var_12 C9 C10 C11 C12 -179.963 20.000 3
HJ2 var_13 C10 C11 C12 C131 -179.959 20.000 3
HJ2 var_14 C11 C12 C131 C14 180.000 20.000 3
HJ2 var_15 C12 C131 C14 C15 174.976 20.000 3
HJ2 var_16 C131 C14 N3 H18 176.038 20.000 1
HJ2 var_17 C131 C14 C15 O7 99.963 20.000 3
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
HJ2 chir_01 C7 C6 N2 C8 positiv
HJ2 chir_02 C6 C7 S1 N5 negativ
HJ2 chir_03 C14 C131 C15 N3 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
HJ2 plan-1 N5 0.020
HJ2 plan-1 C6 0.020
HJ2 plan-1 C4 0.020
HJ2 plan-1 HN5 0.020
HJ2 plan-2 C4 0.020
HJ2 plan-2 N5 0.020
HJ2 plan-2 C13 0.020
HJ2 plan-2 C3 0.020
HJ2 plan-2 HN5 0.020
HJ2 plan-3 C13 0.020
HJ2 plan-3 C4 0.020
HJ2 plan-3 O14 0.020
HJ2 plan-3 O15 0.020
HJ2 plan-4 C3 0.020
HJ2 plan-4 C2 0.020
HJ2 plan-4 C4 0.020
HJ2 plan-4 C81 0.020
HJ2 plan-5 N2 0.020
HJ2 plan-5 C7 0.020
HJ2 plan-5 C9 0.020
HJ2 plan-5 H5 0.020
HJ2 plan-6 C9 0.020
HJ2 plan-6 N2 0.020
HJ2 plan-6 C10 0.020
HJ2 plan-6 O5 0.020
HJ2 plan-6 H5 0.020
HJ2 plan-7 C15 0.020
HJ2 plan-7 C14 0.020
HJ2 plan-7 O6 0.020
HJ2 plan-7 O7 0.020
HJ2 plan-8 N3 0.020
HJ2 plan-8 C14 0.020
HJ2 plan-8 H18 0.020
HJ2 plan-8 H19 0.020
HJ2 plan-9 C8 0.020
HJ2 plan-9 C7 0.020
HJ2 plan-9 O4 0.020
HJ2 plan-9 O9 0.020
# ------------------------------------------------------
|
