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
|
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
N69 N69 '6-(CYCLOHEXYLMETHOXY)-8-ISOPROPYL-9H' non-polymer 44 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_N69
#
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
N69 N2 N NH2 0.000 0.000 0.000 0.000
N69 H2N1 H H 0.000 0.609 -0.446 -0.680
N69 H2N2 H H 0.000 0.417 0.541 0.751
N69 C2 C CR6 0.000 -1.376 -0.128 -0.096
N69 N3 N NRD6 0.000 -1.884 -0.841 -1.088
N69 C4 C CR56 0.000 -3.198 -0.985 -1.212
N69 C5 C CR56 0.000 -4.046 -0.369 -0.276
N69 N7 N NRD5 0.000 -5.320 -0.668 -0.632
N69 C8 C CR5 0.000 -5.306 -1.415 -1.698
N69 C17 C CH1 0.000 -6.532 -1.952 -2.392
N69 H17 H H 0.000 -7.360 -2.021 -1.673
N69 C18 C CH3 0.000 -6.230 -3.340 -2.958
N69 H183 H H 0.000 -5.957 -3.992 -2.169
N69 H182 H H 0.000 -7.091 -3.719 -3.445
N69 H181 H H 0.000 -5.433 -3.274 -3.652
N69 C19 C CH3 0.000 -6.925 -1.011 -3.532
N69 H193 H H 0.000 -6.127 -0.943 -4.226
N69 H192 H H 0.000 -7.786 -1.387 -4.021
N69 H191 H H 0.000 -7.134 -0.048 -3.141
N69 N9 N NR15 0.000 -4.021 -1.636 -2.096
N69 H9 H H 0.000 -3.720 -2.196 -2.919
N69 C6 C CR6 0.000 -3.463 0.377 0.760
N69 N1 N NRD6 0.000 -2.140 0.469 0.809
N69 O6 O O2 0.000 -4.234 0.991 1.689
N69 C10 C CH2 0.000 -3.346 1.656 2.589
N69 H101 H H 0.000 -2.748 2.385 2.038
N69 H102 H H 0.000 -2.685 0.923 3.056
N69 C11 C CH1 0.000 -4.158 2.374 3.669
N69 H11 H H 0.000 -4.825 1.655 4.165
N69 C16 C CH2 0.000 -4.991 3.485 3.028
N69 H161 H H 0.000 -5.669 3.052 2.289
N69 H162 H H 0.000 -4.327 4.200 2.536
N69 C15 C CH2 0.000 -5.803 4.202 4.108
N69 H151 H H 0.000 -6.466 3.487 4.600
N69 H152 H H 0.000 -6.400 4.994 3.650
N69 C14 C CH2 0.000 -4.852 4.811 5.141
N69 H141 H H 0.000 -5.431 5.325 5.910
N69 H142 H H 0.000 -4.189 5.525 4.647
N69 C13 C CH2 0.000 -4.018 3.700 5.783
N69 H131 H H 0.000 -4.682 2.986 6.276
N69 H132 H H 0.000 -3.341 4.134 6.521
N69 C12 C CH2 0.000 -3.206 2.982 4.702
N69 H122 H H 0.000 -2.611 2.189 5.161
N69 H121 H H 0.000 -2.543 3.696 4.211
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
N69 N2 n/a C2 START
N69 H2N1 N2 . .
N69 H2N2 N2 . .
N69 C2 N2 N3 .
N69 N3 C2 C4 .
N69 C4 N3 C5 .
N69 C5 C4 C6 .
N69 N7 C5 C8 .
N69 C8 N7 N9 .
N69 C17 C8 C19 .
N69 H17 C17 . .
N69 C18 C17 H181 .
N69 H183 C18 . .
N69 H182 C18 . .
N69 H181 C18 . .
N69 C19 C17 H191 .
N69 H193 C19 . .
N69 H192 C19 . .
N69 H191 C19 . .
N69 N9 C8 H9 .
N69 H9 N9 . .
N69 C6 C5 O6 .
N69 N1 C6 . .
N69 O6 C6 C10 .
N69 C10 O6 C11 .
N69 H101 C10 . .
N69 H102 C10 . .
N69 C11 C10 C16 .
N69 H11 C11 . .
N69 C16 C11 C15 .
N69 H161 C16 . .
N69 H162 C16 . .
N69 C15 C16 C14 .
N69 H151 C15 . .
N69 H152 C15 . .
N69 C14 C15 C13 .
N69 H141 C14 . .
N69 H142 C14 . .
N69 C13 C14 C12 .
N69 H131 C13 . .
N69 H132 C13 . .
N69 C12 C13 H121 .
N69 H122 C12 . .
N69 H121 C12 . END
N69 C2 N1 . ADD
N69 C4 N9 . ADD
N69 C11 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
N69 C2 N2 single 1.355 0.020
N69 H2N1 N2 single 1.010 0.020
N69 H2N2 N2 single 1.010 0.020
N69 C2 N1 double 1.350 0.020
N69 N3 C2 single 1.350 0.020
N69 N1 C6 single 1.350 0.020
N69 C4 N3 double 1.355 0.020
N69 C4 N9 single 1.340 0.020
N69 C5 C4 single 1.490 0.020
N69 N9 C8 single 1.340 0.020
N69 H9 N9 single 1.040 0.020
N69 C17 C8 single 1.480 0.020
N69 C8 N7 double 1.350 0.020
N69 C19 C17 single 1.524 0.020
N69 C18 C17 single 1.524 0.020
N69 H17 C17 single 1.099 0.020
N69 H191 C19 single 1.059 0.020
N69 H192 C19 single 1.059 0.020
N69 H193 C19 single 1.059 0.020
N69 H181 C18 single 1.059 0.020
N69 H182 C18 single 1.059 0.020
N69 H183 C18 single 1.059 0.020
N69 N7 C5 single 1.350 0.020
N69 C6 C5 double 1.490 0.020
N69 O6 C6 single 1.370 0.020
N69 C10 O6 single 1.426 0.020
N69 C11 C10 single 1.524 0.020
N69 H101 C10 single 1.092 0.020
N69 H102 C10 single 1.092 0.020
N69 C11 C12 single 1.524 0.020
N69 C16 C11 single 1.524 0.020
N69 H11 C11 single 1.099 0.020
N69 C12 C13 single 1.524 0.020
N69 H121 C12 single 1.092 0.020
N69 H122 C12 single 1.092 0.020
N69 C13 C14 single 1.524 0.020
N69 H131 C13 single 1.092 0.020
N69 H132 C13 single 1.092 0.020
N69 C14 C15 single 1.524 0.020
N69 H141 C14 single 1.092 0.020
N69 H142 C14 single 1.092 0.020
N69 C15 C16 single 1.524 0.020
N69 H151 C15 single 1.092 0.020
N69 H152 C15 single 1.092 0.020
N69 H161 C16 single 1.092 0.020
N69 H162 C16 single 1.092 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
N69 H2N1 N2 H2N2 120.000 3.000
N69 H2N1 N2 C2 120.000 3.000
N69 H2N2 N2 C2 120.000 3.000
N69 N2 C2 N3 120.000 3.000
N69 N2 C2 N1 120.000 3.000
N69 N3 C2 N1 120.000 3.000
N69 C2 N3 C4 120.000 3.000
N69 N3 C4 C5 120.000 3.000
N69 N3 C4 N9 132.000 3.000
N69 C5 C4 N9 108.000 3.000
N69 C4 C5 N7 108.000 3.000
N69 C4 C5 C6 120.000 3.000
N69 N7 C5 C6 132.000 3.000
N69 C5 N7 C8 108.000 3.000
N69 N7 C8 C17 126.000 3.000
N69 N7 C8 N9 108.000 3.000
N69 C17 C8 N9 126.000 3.000
N69 C8 C17 H17 109.470 3.000
N69 C8 C17 C18 109.470 3.000
N69 C8 C17 C19 109.470 3.000
N69 H17 C17 C18 108.340 3.000
N69 H17 C17 C19 108.340 3.000
N69 C18 C17 C19 111.000 3.000
N69 C17 C18 H183 109.470 3.000
N69 C17 C18 H182 109.470 3.000
N69 C17 C18 H181 109.470 3.000
N69 H183 C18 H182 109.470 3.000
N69 H183 C18 H181 109.470 3.000
N69 H182 C18 H181 109.470 3.000
N69 C17 C19 H193 109.470 3.000
N69 C17 C19 H192 109.470 3.000
N69 C17 C19 H191 109.470 3.000
N69 H193 C19 H192 109.470 3.000
N69 H193 C19 H191 109.470 3.000
N69 H192 C19 H191 109.470 3.000
N69 C8 N9 H9 126.000 3.000
N69 C8 N9 C4 108.000 3.000
N69 H9 N9 C4 126.000 3.000
N69 C5 C6 N1 120.000 3.000
N69 C5 C6 O6 120.000 3.000
N69 N1 C6 O6 120.000 3.000
N69 C6 N1 C2 120.000 3.000
N69 C6 O6 C10 120.000 3.000
N69 O6 C10 H101 109.470 3.000
N69 O6 C10 H102 109.470 3.000
N69 O6 C10 C11 109.470 3.000
N69 H101 C10 H102 107.900 3.000
N69 H101 C10 C11 109.470 3.000
N69 H102 C10 C11 109.470 3.000
N69 C10 C11 H11 108.340 3.000
N69 C10 C11 C16 109.470 3.000
N69 C10 C11 C12 109.470 3.000
N69 H11 C11 C16 108.340 3.000
N69 H11 C11 C12 108.340 3.000
N69 C16 C11 C12 109.470 3.000
N69 C11 C16 H161 109.470 3.000
N69 C11 C16 H162 109.470 3.000
N69 C11 C16 C15 111.000 3.000
N69 H161 C16 H162 107.900 3.000
N69 H161 C16 C15 109.470 3.000
N69 H162 C16 C15 109.470 3.000
N69 C16 C15 H151 109.470 3.000
N69 C16 C15 H152 109.470 3.000
N69 C16 C15 C14 111.000 3.000
N69 H151 C15 H152 107.900 3.000
N69 H151 C15 C14 109.470 3.000
N69 H152 C15 C14 109.470 3.000
N69 C15 C14 H141 109.470 3.000
N69 C15 C14 H142 109.470 3.000
N69 C15 C14 C13 111.000 3.000
N69 H141 C14 H142 107.900 3.000
N69 H141 C14 C13 109.470 3.000
N69 H142 C14 C13 109.470 3.000
N69 C14 C13 H131 109.470 3.000
N69 C14 C13 H132 109.470 3.000
N69 C14 C13 C12 111.000 3.000
N69 H131 C13 H132 107.900 3.000
N69 H131 C13 C12 109.470 3.000
N69 H132 C13 C12 109.470 3.000
N69 C13 C12 H122 109.470 3.000
N69 C13 C12 H121 109.470 3.000
N69 C13 C12 C11 111.000 3.000
N69 H122 C12 H121 107.900 3.000
N69 H122 C12 C11 109.470 3.000
N69 H121 C12 C11 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
N69 CONST_1 H2N2 N2 C2 N3 -179.996 0.000 0
N69 CONST_2 N2 C2 N1 C6 180.000 0.000 0
N69 CONST_3 N2 C2 N3 C4 180.000 0.000 0
N69 CONST_4 C2 N3 C4 C5 0.000 0.000 0
N69 CONST_5 N3 C4 N9 C8 180.000 0.000 0
N69 CONST_6 N3 C4 C5 C6 0.000 0.000 0
N69 CONST_7 C4 C5 N7 C8 0.000 0.000 0
N69 CONST_8 C5 N7 C8 N9 0.000 0.000 0
N69 var_1 N7 C8 C17 C19 94.727 20.000 1
N69 var_2 C8 C17 C18 H181 -60.046 20.000 3
N69 var_3 C8 C17 C19 H191 -60.011 20.000 3
N69 CONST_9 N7 C8 N9 C4 0.000 0.000 0
N69 CONST_10 C4 C5 C6 O6 180.000 0.000 0
N69 CONST_11 C5 C6 N1 C2 0.000 0.000 0
N69 var_4 C5 C6 O6 C10 -179.961 20.000 1
N69 var_5 C6 O6 C10 C11 -179.990 20.000 1
N69 var_6 O6 C10 C11 C16 -65.022 20.000 3
N69 var_7 C10 C11 C12 C13 180.000 20.000 3
N69 var_8 C10 C11 C16 C15 180.000 20.000 3
N69 var_9 C11 C16 C15 C14 60.000 20.000 3
N69 var_10 C16 C15 C14 C13 -60.000 20.000 3
N69 var_11 C15 C14 C13 C12 60.000 20.000 3
N69 var_12 C14 C13 C12 C11 -60.000 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
N69 chir_01 C17 C8 C19 C18 negativ
N69 chir_02 C11 C10 C12 C16 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
N69 plan-1 N2 0.020
N69 plan-1 C2 0.020
N69 plan-1 H2N1 0.020
N69 plan-1 H2N2 0.020
N69 plan-2 C2 0.020
N69 plan-2 N2 0.020
N69 plan-2 N1 0.020
N69 plan-2 N3 0.020
N69 plan-2 C6 0.020
N69 plan-2 C4 0.020
N69 plan-2 N9 0.020
N69 plan-2 C5 0.020
N69 plan-2 C8 0.020
N69 plan-2 N7 0.020
N69 plan-2 H9 0.020
N69 plan-2 C17 0.020
N69 plan-2 O6 0.020
N69 plan-2 H2N1 0.020
N69 plan-2 H2N2 0.020
# ------------------------------------------------------
|
