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
|
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
298 298 'N-[(1E,2Z)-but-2-en-1-ylidene]-N'-[(' non-polymer 34 14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_298
#
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
298 C14 C CH3 0.000 0.000 0.000 0.000
298 H14 H H 0.000 -0.678 0.812 0.050
298 H14A H H 0.000 -0.141 -0.630 0.839
298 H14B H H 0.000 0.993 0.368 -0.003
298 C13 C C1 0.000 -0.248 -0.784 -1.263
298 H13 H H 0.000 0.537 -0.891 -1.993
298 C12 C C1 0.000 -1.436 -1.343 -1.477
298 H12 H H 0.000 -1.613 -1.904 -2.380
298 C11 C C1 0.000 -2.505 -1.197 -0.482
298 H11 H H 0.000 -2.328 -0.637 0.421
298 N10 N N 0.000 -3.662 -1.741 -0.690
298 C9 C CH2 0.000 -4.731 -1.596 0.302
298 H9 H H 0.000 -4.341 -1.079 1.182
298 H9A H H 0.000 -5.094 -2.584 0.593
298 C8 C CH2 0.000 -5.880 -0.785 -0.300
298 H8 H H 0.000 -6.267 -1.303 -1.180
298 H8A H H 0.000 -5.515 0.202 -0.591
298 C7 C CH2 0.000 -6.995 -0.634 0.737
298 H7 H H 0.000 -6.606 -0.117 1.617
298 H7A H H 0.000 -7.358 -1.622 1.028
298 C6 C CH2 0.000 -8.144 0.177 0.134
298 H6 H H 0.000 -8.532 -0.341 -0.746
298 H6A H H 0.000 -7.779 1.164 -0.158
298 N5 N N 0.000 -9.212 0.322 1.127
298 C4 C C1 0.000 -9.524 1.498 1.574
298 H4 H H 0.000 -10.246 1.598 2.367
298 C3 C C1 0.000 -8.894 2.693 1.000
298 H3 H H 0.000 -8.114 2.590 0.265
298 C2 C C1 0.000 -9.288 3.904 1.388
298 H2 H H 0.000 -10.068 4.007 2.123
298 C1 C CH3 0.000 -8.641 5.131 0.798
298 H1B H H 0.000 -7.603 5.118 1.009
298 H1A H H 0.000 -8.788 5.137 -0.251
298 H1 H H 0.000 -9.078 5.998 1.221
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
298 C14 n/a C13 START
298 H14 C14 . .
298 H14A C14 . .
298 H14B C14 . .
298 C13 C14 C12 .
298 H13 C13 . .
298 C12 C13 C11 .
298 H12 C12 . .
298 C11 C12 N10 .
298 H11 C11 . .
298 N10 C11 C9 .
298 C9 N10 C8 .
298 H9 C9 . .
298 H9A C9 . .
298 C8 C9 C7 .
298 H8 C8 . .
298 H8A C8 . .
298 C7 C8 C6 .
298 H7 C7 . .
298 H7A C7 . .
298 C6 C7 N5 .
298 H6 C6 . .
298 H6A C6 . .
298 N5 C6 C4 .
298 C4 N5 C3 .
298 H4 C4 . .
298 C3 C4 C2 .
298 H3 C3 . .
298 C2 C3 C1 .
298 H2 C2 . .
298 C1 C2 H1 .
298 H1B C1 . .
298 H1A C1 . .
298 H1 C1 . 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
298 C1 C2 single 1.510 0.020
298 C2 C3 double 1.330 0.020
298 C3 C4 single 1.460 0.020
298 C4 N5 double 1.260 0.020
298 N5 C6 single 1.455 0.020
298 C6 C7 single 1.524 0.020
298 C7 C8 single 1.524 0.020
298 C8 C9 single 1.524 0.020
298 C9 N10 single 1.455 0.020
298 N10 C11 double 1.260 0.020
298 C11 C12 single 1.460 0.020
298 C12 C13 double 1.330 0.020
298 C13 C14 single 1.510 0.020
298 H1 C1 single 1.059 0.020
298 H1A C1 single 1.059 0.020
298 H1B C1 single 1.059 0.020
298 H2 C2 single 1.077 0.020
298 H3 C3 single 1.077 0.020
298 H4 C4 single 1.077 0.020
298 H6 C6 single 1.092 0.020
298 H6A C6 single 1.092 0.020
298 H7 C7 single 1.092 0.020
298 H7A C7 single 1.092 0.020
298 H8 C8 single 1.092 0.020
298 H8A C8 single 1.092 0.020
298 H9 C9 single 1.092 0.020
298 H9A C9 single 1.092 0.020
298 H11 C11 single 1.077 0.020
298 H12 C12 single 1.077 0.020
298 H13 C13 single 1.077 0.020
298 H14 C14 single 1.059 0.020
298 H14A C14 single 1.059 0.020
298 H14B C14 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
298 H14 C14 H14A 109.470 3.000
298 H14 C14 H14B 109.470 3.000
298 H14A C14 H14B 109.470 3.000
298 H14 C14 C13 109.470 3.000
298 H14A C14 C13 109.470 3.000
298 H14B C14 C13 109.470 3.000
298 C14 C13 H13 120.000 3.000
298 C14 C13 C12 120.000 3.000
298 H13 C13 C12 120.000 3.000
298 C13 C12 H12 120.000 3.000
298 C13 C12 C11 120.000 3.000
298 H12 C12 C11 120.000 3.000
298 C12 C11 H11 120.000 3.000
298 C12 C11 N10 120.000 3.000
298 H11 C11 N10 120.000 3.000
298 C11 N10 C9 120.000 3.000
298 N10 C9 H9 109.470 3.000
298 N10 C9 H9A 109.470 3.000
298 N10 C9 C8 105.000 3.000
298 H9 C9 H9A 107.900 3.000
298 H9 C9 C8 109.470 3.000
298 H9A C9 C8 109.470 3.000
298 C9 C8 H8 109.470 3.000
298 C9 C8 H8A 109.470 3.000
298 C9 C8 C7 111.000 3.000
298 H8 C8 H8A 107.900 3.000
298 H8 C8 C7 109.470 3.000
298 H8A C8 C7 109.470 3.000
298 C8 C7 H7 109.470 3.000
298 C8 C7 H7A 109.470 3.000
298 C8 C7 C6 111.000 3.000
298 H7 C7 H7A 107.900 3.000
298 H7 C7 C6 109.470 3.000
298 H7A C7 C6 109.470 3.000
298 C7 C6 H6 109.470 3.000
298 C7 C6 H6A 109.470 3.000
298 C7 C6 N5 105.000 3.000
298 H6 C6 H6A 107.900 3.000
298 H6 C6 N5 109.470 3.000
298 H6A C6 N5 109.470 3.000
298 C6 N5 C4 120.000 3.000
298 N5 C4 H4 120.000 3.000
298 N5 C4 C3 120.000 3.000
298 H4 C4 C3 120.000 3.000
298 C4 C3 H3 120.000 3.000
298 C4 C3 C2 120.000 3.000
298 H3 C3 C2 120.000 3.000
298 C3 C2 H2 120.000 3.000
298 C3 C2 C1 120.000 3.000
298 H2 C2 C1 120.000 3.000
298 C2 C1 H1B 109.470 3.000
298 C2 C1 H1A 109.470 3.000
298 C2 C1 H1 109.470 3.000
298 H1B C1 H1A 109.470 3.000
298 H1B C1 H1 109.470 3.000
298 H1A C1 H1 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
298 var_1 H14B C14 C13 C12 179.989 20.000 1
298 CONST_1 C14 C13 C12 C11 0.016 0.000 0
298 var_2 C13 C12 C11 N10 179.984 20.000 1
298 CONST_2 C12 C11 N10 C9 -179.995 0.000 0
298 var_3 C11 N10 C9 C8 114.962 20.000 1
298 var_4 N10 C9 C8 C7 179.990 20.000 3
298 var_5 C9 C8 C7 C6 -179.987 20.000 3
298 var_6 C8 C7 C6 N5 -179.977 20.000 3
298 var_7 C7 C6 N5 C4 116.086 20.000 1
298 CONST_3 C6 N5 C4 C3 5.487 0.000 0
298 var_8 N5 C4 C3 C2 174.914 20.000 1
298 CONST_4 C4 C3 C2 C1 -179.995 0.000 0
298 var_9 C3 C2 C1 H1 -179.985 20.000 1
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
298 plan-1 C2 0.020
298 plan-1 C1 0.020
298 plan-1 C3 0.020
298 plan-1 H2 0.020
298 plan-1 C4 0.020
298 plan-1 H3 0.020
298 plan-1 H4 0.020
298 plan-2 C4 0.020
298 plan-2 C3 0.020
298 plan-2 N5 0.020
298 plan-2 H4 0.020
298 plan-2 C6 0.020
298 plan-2 H3 0.020
298 plan-3 N10 0.020
298 plan-3 C9 0.020
298 plan-3 C11 0.020
298 plan-3 C12 0.020
298 plan-3 H11 0.020
298 plan-3 H12 0.020
298 plan-4 C12 0.020
298 plan-4 C11 0.020
298 plan-4 C13 0.020
298 plan-4 H12 0.020
298 plan-4 C14 0.020
298 plan-4 H13 0.020
298 plan-4 H11 0.020
# ------------------------------------------------------
|
