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
384
385
386
387
388
389
390
391
392
393
394
395
396
397
398
399
400
401
|
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
TNC TNC '"4-DIMETHYLAMINO-1,10,11,12-TETRAHYD' non-polymer 49 29 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TNC
#
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
TNC O6 O O 0.000 0.000 0.000 0.000
TNC C19 C C 0.000 -0.970 -0.649 -0.375
TNC N2 N NH2 0.000 -2.145 0.020 -0.489
TNC HN22 H H 0.000 -2.984 -0.461 -0.795
TNC HN21 H H 0.000 -2.197 1.010 -0.269
TNC C17 C C 0.000 -1.011 -2.060 -0.746
TNC C16 C C 0.000 -2.216 -2.710 -0.716
TNC O5 O O 0.000 -3.393 -2.068 -0.354
TNC C15 C CH1 0.000 -2.232 -4.071 -0.949
TNC HC15 H H 0.000 -2.084 -4.386 0.093
TNC N1 N NT 0.000 -3.555 -4.580 -1.095
TNC C21 C CH3 0.000 -3.489 -5.996 -0.810
TNC H213 H H 0.000 -4.467 -6.398 -0.817
TNC H212 H H 0.000 -2.901 -6.472 -1.548
TNC H211 H H 0.000 -3.052 -6.139 0.142
TNC C20 C CH3 0.000 -4.424 -3.919 -0.154
TNC H203 H H 0.000 -5.420 -4.230 -0.324
TNC H202 H H 0.000 -4.132 -4.176 0.828
TNC H201 H H 0.000 -4.348 -2.873 -0.288
TNC C12 C CH1 0.000 -1.157 -4.749 -1.480
TNC HC12 H H 0.000 -1.393 -4.580 -2.540
TNC C11 C CH2 0.000 -1.142 -6.144 -1.520
TNC H111 H H 0.000 -2.143 -6.441 -1.841
TNC H112 H H 0.000 -0.982 -6.467 -0.489
TNC C8 C CR6 0.000 -0.182 -6.745 -2.356
TNC C7 C CR16 0.000 -0.256 -8.109 -2.639
TNC HC7 H H 0.000 -1.152 -8.662 -2.387
TNC C2 C CR66 0.000 0.819 -8.766 -3.247
TNC C18 C C 0.000 0.132 -2.758 -1.119
TNC O4 O OH1 0.000 1.291 -1.992 -1.102
TNC HO4 H H 0.000 1.088 -1.082 -0.828
TNC C13 C C 0.000 0.079 -4.094 -1.464
TNC C14 C C 0.000 1.181 -4.826 -1.890
TNC O3 O OH1 0.000 2.424 -4.202 -1.886
TNC HO3 H H 0.000 2.346 -3.299 -1.534
TNC C9 C CR6 0.000 1.069 -6.124 -2.355
TNC C10 C CR6 0.000 2.159 -6.867 -2.768
TNC O2 O OH1 0.000 3.412 -6.323 -2.775
TNC HO2 H H 0.000 3.372 -5.417 -2.439
TNC C3 C CR66 0.000 2.066 -8.171 -3.227
TNC C4 C CR6 0.000 3.196 -8.842 -3.675
TNC O1 O OH1 0.000 4.424 -8.216 -3.647
TNC HO1 H H 0.000 4.324 -7.316 -3.303
TNC C5 C CR16 0.000 3.107 -10.158 -4.141
TNC HC5 H H 0.000 3.982 -10.693 -4.487
TNC C6 C CR16 0.000 1.863 -10.746 -4.142
TNC HC6 H H 0.000 1.762 -11.761 -4.506
TNC C1 C CR16 0.000 0.738 -10.078 -3.689
TNC HC1 H H 0.000 -0.219 -10.586 -3.680
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
TNC O6 n/a C19 START
TNC C19 O6 C17 .
TNC N2 C19 HN21 .
TNC HN22 N2 . .
TNC HN21 N2 . .
TNC C17 C19 C18 .
TNC C16 C17 C15 .
TNC O5 C16 . .
TNC C15 C16 C12 .
TNC HC15 C15 . .
TNC N1 C15 C20 .
TNC C21 N1 H211 .
TNC H213 C21 . .
TNC H212 C21 . .
TNC H211 C21 . .
TNC C20 N1 H201 .
TNC H203 C20 . .
TNC H202 C20 . .
TNC H201 C20 . .
TNC C12 C15 C11 .
TNC HC12 C12 . .
TNC C11 C12 C8 .
TNC H111 C11 . .
TNC H112 C11 . .
TNC C8 C11 C7 .
TNC C7 C8 C2 .
TNC HC7 C7 . .
TNC C2 C7 . .
TNC C18 C17 C13 .
TNC O4 C18 HO4 .
TNC HO4 O4 . .
TNC C13 C18 C14 .
TNC C14 C13 C9 .
TNC O3 C14 HO3 .
TNC HO3 O3 . .
TNC C9 C14 C10 .
TNC C10 C9 C3 .
TNC O2 C10 HO2 .
TNC HO2 O2 . .
TNC C3 C10 C4 .
TNC C4 C3 C5 .
TNC O1 C4 HO1 .
TNC HO1 O1 . .
TNC C5 C4 C6 .
TNC HC5 C5 . .
TNC C6 C5 C1 .
TNC HC6 C6 . .
TNC C1 C6 HC1 .
TNC HC1 C1 . END
TNC C2 C1 . ADD
TNC C2 C3 . ADD
TNC C8 C9 . ADD
TNC C12 C13 . 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
TNC C2 C1 double 1.390 0.020
TNC C2 C3 single 1.490 0.020
TNC C2 C7 single 1.390 0.020
TNC C1 C6 single 1.390 0.020
TNC HC1 C1 single 1.083 0.020
TNC C6 C5 double 1.390 0.020
TNC HC6 C6 single 1.083 0.020
TNC C5 C4 single 1.390 0.020
TNC HC5 C5 single 1.083 0.020
TNC C4 C3 double 1.490 0.020
TNC O1 C4 single 1.362 0.020
TNC C3 C10 single 1.490 0.020
TNC HO1 O1 single 0.967 0.020
TNC C7 C8 double 1.390 0.020
TNC C8 C9 single 1.487 0.020
TNC C8 C11 single 1.511 0.020
TNC HC7 C7 single 1.083 0.020
TNC C10 C9 double 1.487 0.020
TNC O2 C10 single 1.362 0.020
TNC C9 C14 single 1.500 0.020
TNC HO2 O2 single 0.967 0.020
TNC C11 C12 single 1.524 0.020
TNC C12 C13 single 1.500 0.020
TNC C12 C15 single 1.524 0.020
TNC HC12 C12 single 1.099 0.020
TNC H111 C11 single 1.092 0.020
TNC H112 C11 single 1.092 0.020
TNC C14 C13 double 1.330 0.020
TNC O3 C14 single 1.330 0.020
TNC C13 C18 single 1.460 0.020
TNC HO3 O3 single 0.967 0.020
TNC C15 C16 single 1.500 0.020
TNC N1 C15 single 1.469 0.020
TNC HC15 C15 single 1.099 0.020
TNC C16 C17 single 1.460 0.020
TNC O5 C16 double 1.220 0.020
TNC C18 C17 double 1.330 0.020
TNC C17 C19 single 1.460 0.020
TNC O4 C18 single 1.330 0.020
TNC HO4 O4 single 0.967 0.020
TNC N2 C19 single 1.332 0.020
TNC C19 O6 double 1.220 0.020
TNC HN21 N2 single 1.010 0.020
TNC HN22 N2 single 1.010 0.020
TNC C20 N1 single 1.469 0.020
TNC C21 N1 single 1.469 0.020
TNC H201 C20 single 1.059 0.020
TNC H202 C20 single 1.059 0.020
TNC H203 C20 single 1.059 0.020
TNC H211 C21 single 1.059 0.020
TNC H212 C21 single 1.059 0.020
TNC H213 C21 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
TNC O6 C19 N2 123.000 3.000
TNC O6 C19 C17 120.500 3.000
TNC N2 C19 C17 120.000 3.000
TNC C19 N2 HN22 120.000 3.000
TNC C19 N2 HN21 120.000 3.000
TNC HN22 N2 HN21 120.000 3.000
TNC C19 C17 C16 120.000 3.000
TNC C19 C17 C18 120.000 3.000
TNC C16 C17 C18 120.000 3.000
TNC C17 C16 O5 120.500 3.000
TNC C17 C16 C15 120.000 3.000
TNC O5 C16 C15 120.500 3.000
TNC C16 C15 HC15 108.810 3.000
TNC C16 C15 N1 109.500 3.000
TNC C16 C15 C12 109.470 3.000
TNC HC15 C15 N1 109.500 3.000
TNC HC15 C15 C12 108.340 3.000
TNC N1 C15 C12 109.500 3.000
TNC C15 N1 C21 109.470 3.000
TNC C15 N1 C20 109.470 3.000
TNC C21 N1 C20 109.470 3.000
TNC N1 C21 H213 109.470 3.000
TNC N1 C21 H212 109.470 3.000
TNC N1 C21 H211 109.470 3.000
TNC H213 C21 H212 109.470 3.000
TNC H213 C21 H211 109.470 3.000
TNC H212 C21 H211 109.470 3.000
TNC N1 C20 H203 109.470 3.000
TNC N1 C20 H202 109.470 3.000
TNC N1 C20 H201 109.470 3.000
TNC H203 C20 H202 109.470 3.000
TNC H203 C20 H201 109.470 3.000
TNC H202 C20 H201 109.470 3.000
TNC C15 C12 HC12 108.340 3.000
TNC C15 C12 C11 111.000 3.000
TNC C15 C12 C13 109.470 3.000
TNC HC12 C12 C11 108.340 3.000
TNC HC12 C12 C13 108.810 3.000
TNC C11 C12 C13 109.470 3.000
TNC C12 C11 H111 109.470 3.000
TNC C12 C11 H112 109.470 3.000
TNC C12 C11 C8 109.470 3.000
TNC H111 C11 H112 107.900 3.000
TNC H111 C11 C8 109.470 3.000
TNC H112 C11 C8 109.470 3.000
TNC C11 C8 C7 120.000 3.000
TNC C11 C8 C9 120.000 3.000
TNC C7 C8 C9 120.000 3.000
TNC C8 C7 HC7 120.000 3.000
TNC C8 C7 C2 120.000 3.000
TNC HC7 C7 C2 120.000 3.000
TNC C7 C2 C1 120.000 3.000
TNC C7 C2 C3 120.000 3.000
TNC C1 C2 C3 120.000 3.000
TNC C17 C18 O4 120.000 3.000
TNC C17 C18 C13 120.000 3.000
TNC O4 C18 C13 120.000 3.000
TNC C18 O4 HO4 109.470 3.000
TNC C18 C13 C14 120.000 3.000
TNC C18 C13 C12 120.000 3.000
TNC C14 C13 C12 120.000 3.000
TNC C13 C14 O3 120.000 3.000
TNC C13 C14 C9 120.000 3.000
TNC O3 C14 C9 120.000 3.000
TNC C14 O3 HO3 109.470 3.000
TNC C14 C9 C10 120.000 3.000
TNC C14 C9 C8 120.000 3.000
TNC C10 C9 C8 120.000 3.000
TNC C9 C10 O2 120.000 3.000
TNC C9 C10 C3 120.000 3.000
TNC O2 C10 C3 120.000 3.000
TNC C10 O2 HO2 109.470 3.000
TNC C10 C3 C4 120.000 3.000
TNC C10 C3 C2 120.000 3.000
TNC C4 C3 C2 120.000 3.000
TNC C3 C4 O1 120.000 3.000
TNC C3 C4 C5 120.000 3.000
TNC O1 C4 C5 120.000 3.000
TNC C4 O1 HO1 109.470 3.000
TNC C4 C5 HC5 120.000 3.000
TNC C4 C5 C6 120.000 3.000
TNC HC5 C5 C6 120.000 3.000
TNC C5 C6 HC6 120.000 3.000
TNC C5 C6 C1 120.000 3.000
TNC HC6 C6 C1 120.000 3.000
TNC C6 C1 HC1 120.000 3.000
TNC C6 C1 C2 120.000 3.000
TNC HC1 C1 C2 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
TNC CONST_1 O6 C19 N2 HN21 0.000 0.000 0
TNC var_1 O6 C19 C17 C18 -20.751 20.000 1
TNC var_2 C19 C17 C16 C15 180.000 20.000 1
TNC var_3 C17 C16 C15 C12 0.000 20.000 3
TNC var_4 C16 C15 N1 C20 -38.808 20.000 1
TNC var_5 C15 N1 C21 H211 54.734 20.000 1
TNC var_6 C15 N1 C20 H201 54.716 20.000 1
TNC var_7 C16 C15 C12 C11 180.000 20.000 3
TNC var_8 C15 C12 C13 C18 0.000 20.000 3
TNC var_9 C15 C12 C11 C8 150.000 20.000 3
TNC var_10 C12 C11 C8 C7 180.000 20.000 2
TNC CONST_2 C11 C8 C9 C14 -30.000 0.000 0
TNC CONST_3 C11 C8 C7 C2 180.000 0.000 0
TNC CONST_4 C8 C7 C2 C1 180.000 0.000 0
TNC CONST_5 C7 C2 C1 C6 180.000 0.000 0
TNC CONST_6 C7 C2 C3 C10 0.000 0.000 0
TNC var_11 C19 C17 C18 C13 180.000 20.000 1
TNC var_12 C17 C18 O4 HO4 -0.182 20.000 1
TNC var_13 C17 C18 C13 C14 180.000 20.000 1
TNC var_14 C18 C13 C14 C9 180.000 20.000 1
TNC var_15 C13 C14 O3 HO3 2.168 20.000 1
TNC var_16 C13 C14 C9 C10 180.000 20.000 1
TNC CONST_7 C14 C9 C10 C3 180.000 0.000 0
TNC var_17 C9 C10 O2 HO2 1.621 20.000 1
TNC CONST_8 C9 C10 C3 C4 180.000 0.000 0
TNC CONST_9 C10 C3 C4 C5 180.000 0.000 0
TNC var_18 C3 C4 O1 HO1 -0.905 20.000 1
TNC CONST_10 C3 C4 C5 C6 0.000 0.000 0
TNC CONST_11 C4 C5 C6 C1 0.000 0.000 0
TNC CONST_12 C5 C6 C1 C2 0.000 0.000 0
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
TNC chir_01 C12 C11 C13 C15 positiv
TNC chir_02 C15 C12 C16 N1 negativ
TNC chir_03 N1 C15 C20 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
TNC plan-1 C2 0.020
TNC plan-1 C1 0.020
TNC plan-1 C3 0.020
TNC plan-1 C7 0.020
TNC plan-1 C8 0.020
TNC plan-1 C10 0.020
TNC plan-1 C9 0.020
TNC plan-1 C6 0.020
TNC plan-1 HC1 0.020
TNC plan-1 C5 0.020
TNC plan-1 C4 0.020
TNC plan-1 HC6 0.020
TNC plan-1 HC5 0.020
TNC plan-1 O1 0.020
TNC plan-1 C11 0.020
TNC plan-1 HC7 0.020
TNC plan-1 O2 0.020
TNC plan-1 C14 0.020
TNC plan-2 C14 0.020
TNC plan-2 C9 0.020
TNC plan-2 C13 0.020
TNC plan-2 O3 0.020
TNC plan-3 C13 0.020
TNC plan-3 C12 0.020
TNC plan-3 C14 0.020
TNC plan-3 C18 0.020
TNC plan-4 C16 0.020
TNC plan-4 C15 0.020
TNC plan-4 C17 0.020
TNC plan-4 O5 0.020
TNC plan-5 C17 0.020
TNC plan-5 C16 0.020
TNC plan-5 C18 0.020
TNC plan-5 C19 0.020
TNC plan-6 C18 0.020
TNC plan-6 C13 0.020
TNC plan-6 C17 0.020
TNC plan-6 O4 0.020
TNC plan-7 C19 0.020
TNC plan-7 C17 0.020
TNC plan-7 N2 0.020
TNC plan-7 O6 0.020
TNC plan-7 HN22 0.020
TNC plan-7 HN21 0.020
TNC plan-8 N2 0.020
TNC plan-8 C19 0.020
TNC plan-8 HN21 0.020
TNC plan-8 HN22 0.020
# ------------------------------------------------------
|
