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
|
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
CT0 CT0 'N1-CYCLOPENTYL-N2-(THIAZOL-2-YL)OXAL' non-polymer 29 16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CT0
#
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
CT0 O2 O O 0.000 0.000 0.000 0.000
CT0 C6 C C 0.000 -0.864 0.846 0.105
CT0 N7 N NH1 0.000 -0.524 2.134 0.318
CT0 HN7 H H 0.000 -1.242 2.838 0.405
CT0 C8 C CH1 0.000 0.888 2.510 0.422
CT0 H8 H H 0.000 1.497 1.875 -0.237
CT0 C10 C CH2 0.000 1.366 2.370 1.882
CT0 H101 H H 0.000 1.900 1.433 2.050
CT0 H102 H H 0.000 0.540 2.449 2.592
CT0 C11 C CH2 0.000 2.336 3.562 2.081
CT0 H111 H H 0.000 3.327 3.371 1.665
CT0 H112 H H 0.000 2.431 3.857 3.128
CT0 C12 C CH2 0.000 1.649 4.698 1.283
CT0 H121 H H 0.000 2.360 5.464 0.967
CT0 H122 H H 0.000 0.840 5.165 1.849
CT0 C9 C CH2 0.000 1.068 3.990 0.041
CT0 H92 H H 0.000 1.752 4.069 -0.807
CT0 H91 H H 0.000 0.100 4.417 -0.232
CT0 C1 C C 0.000 -2.302 0.463 -0.008
CT0 O O O 0.000 -3.166 1.309 0.097
CT0 N2 N NH1 0.000 -2.641 -0.822 -0.226
CT0 HN2 H H 0.000 -1.922 -1.526 -0.314
CT0 C3 C CR5 0.000 -3.979 -1.180 -0.330
CT0 S S S2 0.000 -4.671 -2.747 -0.607
CT0 C5 C CR15 0.000 -6.387 -2.250 -0.589
CT0 H5 H H 0.000 -7.281 -2.848 -0.716
CT0 C4 C CR15 0.000 -6.261 -0.917 -0.371
CT0 H4 H H 0.000 -7.135 -0.282 -0.305
CT0 N N NRD5 0.000 -5.049 -0.414 -0.241
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
CT0 O2 n/a C6 START
CT0 C6 O2 C1 .
CT0 N7 C6 C8 .
CT0 HN7 N7 . .
CT0 C8 N7 C10 .
CT0 H8 C8 . .
CT0 C10 C8 C11 .
CT0 H101 C10 . .
CT0 H102 C10 . .
CT0 C11 C10 C12 .
CT0 H111 C11 . .
CT0 H112 C11 . .
CT0 C12 C11 C9 .
CT0 H121 C12 . .
CT0 H122 C12 . .
CT0 C9 C12 H91 .
CT0 H92 C9 . .
CT0 H91 C9 . .
CT0 C1 C6 N2 .
CT0 O C1 . .
CT0 N2 C1 C3 .
CT0 HN2 N2 . .
CT0 C3 N2 S .
CT0 S C3 C5 .
CT0 C5 S C4 .
CT0 H5 C5 . .
CT0 C4 C5 N .
CT0 H4 C4 . .
CT0 N C4 . END
CT0 C3 N . ADD
CT0 C8 C9 . 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
CT0 O C1 double 1.220 0.020
CT0 N2 C1 single 1.330 0.020
CT0 C1 C6 single 1.460 0.020
CT0 C3 N2 single 1.350 0.020
CT0 HN2 N2 single 1.010 0.020
CT0 C3 N double 1.350 0.020
CT0 S C3 single 1.745 0.020
CT0 N C4 single 1.350 0.020
CT0 C5 S single 1.745 0.020
CT0 C4 C5 double 1.380 0.020
CT0 H5 C5 single 1.083 0.020
CT0 H4 C4 single 1.083 0.020
CT0 C6 O2 double 1.220 0.020
CT0 N7 C6 single 1.330 0.020
CT0 C8 N7 single 1.450 0.020
CT0 HN7 N7 single 1.010 0.020
CT0 C8 C9 single 1.524 0.020
CT0 C10 C8 single 1.524 0.020
CT0 H8 C8 single 1.099 0.020
CT0 C9 C12 single 1.524 0.020
CT0 H91 C9 single 1.092 0.020
CT0 H92 C9 single 1.092 0.020
CT0 C11 C10 single 1.524 0.020
CT0 H101 C10 single 1.092 0.020
CT0 H102 C10 single 1.092 0.020
CT0 C12 C11 single 1.524 0.020
CT0 H111 C11 single 1.092 0.020
CT0 H112 C11 single 1.092 0.020
CT0 H121 C12 single 1.092 0.020
CT0 H122 C12 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
CT0 O2 C6 N7 123.000 3.000
CT0 O2 C6 C1 120.500 3.000
CT0 N7 C6 C1 120.000 3.000
CT0 C6 N7 HN7 120.000 3.000
CT0 C6 N7 C8 121.500 3.000
CT0 HN7 N7 C8 118.500 3.000
CT0 N7 C8 H8 108.550 3.000
CT0 N7 C8 C10 110.000 3.000
CT0 N7 C8 C9 110.000 3.000
CT0 H8 C8 C10 108.340 3.000
CT0 H8 C8 C9 108.340 3.000
CT0 C10 C8 C9 109.470 3.000
CT0 C8 C10 H101 109.470 3.000
CT0 C8 C10 H102 109.470 3.000
CT0 C8 C10 C11 111.000 3.000
CT0 H101 C10 H102 107.900 3.000
CT0 H101 C10 C11 109.470 3.000
CT0 H102 C10 C11 109.470 3.000
CT0 C10 C11 H111 109.470 3.000
CT0 C10 C11 H112 109.470 3.000
CT0 C10 C11 C12 111.000 3.000
CT0 H111 C11 H112 107.900 3.000
CT0 H111 C11 C12 109.470 3.000
CT0 H112 C11 C12 109.470 3.000
CT0 C11 C12 H121 109.470 3.000
CT0 C11 C12 H122 109.470 3.000
CT0 C11 C12 C9 111.000 3.000
CT0 H121 C12 H122 107.900 3.000
CT0 H121 C12 C9 109.470 3.000
CT0 H122 C12 C9 109.470 3.000
CT0 C12 C9 H92 109.470 3.000
CT0 C12 C9 H91 109.470 3.000
CT0 C12 C9 C8 111.000 3.000
CT0 H92 C9 H91 107.900 3.000
CT0 H92 C9 C8 109.470 3.000
CT0 H91 C9 C8 109.470 3.000
CT0 C6 C1 O 120.500 3.000
CT0 C6 C1 N2 120.000 3.000
CT0 O C1 N2 123.000 3.000
CT0 C1 N2 HN2 120.000 3.000
CT0 C1 N2 C3 120.000 3.000
CT0 HN2 N2 C3 120.000 3.000
CT0 N2 C3 S 108.000 3.000
CT0 N2 C3 N 108.000 3.000
CT0 S C3 N 108.000 3.000
CT0 C3 S C5 97.487 3.000
CT0 S C5 H5 108.000 3.000
CT0 S C5 C4 108.000 3.000
CT0 H5 C5 C4 126.000 3.000
CT0 C5 C4 H4 126.000 3.000
CT0 C5 C4 N 108.000 3.000
CT0 H4 C4 N 126.000 3.000
CT0 C4 N C3 108.000 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
CT0 CONST_1 O2 C6 N7 C8 0.000 0.000 0
CT0 var_1 C6 N7 C8 C10 -87.879 20.000 3
CT0 var_2 N7 C8 C9 C12 120.000 20.000 3
CT0 var_3 N7 C8 C10 C11 -150.000 20.000 3
CT0 var_4 C8 C10 C11 C12 30.000 20.000 3
CT0 var_5 C10 C11 C12 C9 -30.000 20.000 3
CT0 var_6 C11 C12 C9 C8 30.000 20.000 3
CT0 var_7 O2 C6 C1 N2 -0.067 20.000 1
CT0 CONST_2 C6 C1 N2 C3 180.000 0.000 0
CT0 var_8 C1 N2 C3 S 179.990 20.000 1
CT0 CONST_3 N2 C3 N C4 180.000 0.000 0
CT0 CONST_4 N2 C3 S C5 180.000 0.000 0
CT0 CONST_5 C3 S C5 C4 0.000 0.000 0
CT0 CONST_6 S C5 C4 N 0.000 0.000 0
CT0 CONST_7 C5 C4 N C3 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
CT0 chir_01 C8 N7 C9 C10 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
CT0 plan-1 C1 0.020
CT0 plan-1 O 0.020
CT0 plan-1 N2 0.020
CT0 plan-1 C6 0.020
CT0 plan-1 HN2 0.020
CT0 plan-2 N2 0.020
CT0 plan-2 C1 0.020
CT0 plan-2 C3 0.020
CT0 plan-2 HN2 0.020
CT0 plan-3 C3 0.020
CT0 plan-3 N2 0.020
CT0 plan-3 N 0.020
CT0 plan-3 S 0.020
CT0 plan-3 C5 0.020
CT0 plan-3 C4 0.020
CT0 plan-3 H5 0.020
CT0 plan-3 H4 0.020
CT0 plan-3 HN2 0.020
CT0 plan-4 C6 0.020
CT0 plan-4 C1 0.020
CT0 plan-4 O2 0.020
CT0 plan-4 N7 0.020
CT0 plan-4 HN7 0.020
CT0 plan-5 N7 0.020
CT0 plan-5 C6 0.020
CT0 plan-5 C8 0.020
CT0 plan-5 HN7 0.020
# ------------------------------------------------------
|
