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
|
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
TH4 TH4 '{(2Z)-3-[(6-chloropyridin-3-yl)methy' non-polymer 25 16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TH4
#
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
TH4 N16 N NS 0.000 0.000 0.000 0.000
TH4 C15 C CSP 0.000 -1.032 0.289 -0.377
TH4 N14 N N 0.000 -2.262 0.633 -0.829
TH4 C10 C C 0.000 -3.094 -0.301 -1.261
TH4 S11 S S2 0.000 -2.747 -2.034 -1.307
TH4 C12 C CH2 0.000 -4.351 -2.533 -2.008
TH4 H12 H H 0.000 -4.902 -3.196 -1.338
TH4 H12A H H 0.000 -4.240 -3.013 -2.982
TH4 C13 C CH2 0.000 -5.118 -1.216 -2.171
TH4 H13A H H 0.000 -6.035 -1.280 -1.581
TH4 H13 H H 0.000 -5.373 -1.098 -3.226
TH4 N9 N N 0.000 -4.339 -0.080 -1.732
TH4 C8 C CH2 0.000 -4.885 1.278 -1.802
TH4 H8 H H 0.000 -4.451 1.885 -1.006
TH4 H8A H H 0.000 -5.970 1.240 -1.680
TH4 C4 C CR6 0.000 -4.550 1.886 -3.140
TH4 C5 C CR16 0.000 -5.413 1.736 -4.215
TH4 H5 H H 0.000 -6.336 1.178 -4.111
TH4 C3 C CR16 0.000 -3.383 2.604 -3.308
TH4 H3 H H 0.000 -2.704 2.725 -2.472
TH4 N2 N NRD6 0.000 -3.084 3.143 -4.474
TH4 C1 C CR6 0.000 -3.880 3.021 -5.519
TH4 CL7 CL CL 0.000 -3.435 3.754 -7.028
TH4 C6 C CR16 0.000 -5.067 2.316 -5.425
TH4 H6 H H 0.000 -5.717 2.218 -6.285
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
TH4 N16 n/a C15 START
TH4 C15 N16 N14 .
TH4 N14 C15 C10 .
TH4 C10 N14 N9 .
TH4 S11 C10 C12 .
TH4 C12 S11 C13 .
TH4 H12 C12 . .
TH4 H12A C12 . .
TH4 C13 C12 H13 .
TH4 H13A C13 . .
TH4 H13 C13 . .
TH4 N9 C10 C8 .
TH4 C8 N9 C4 .
TH4 H8 C8 . .
TH4 H8A C8 . .
TH4 C4 C8 C3 .
TH4 C5 C4 H5 .
TH4 H5 C5 . .
TH4 C3 C4 N2 .
TH4 H3 C3 . .
TH4 N2 C3 C1 .
TH4 C1 N2 C6 .
TH4 CL7 C1 . .
TH4 C6 C1 H6 .
TH4 H6 C6 . END
TH4 C5 C6 . ADD
TH4 N9 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
TH4 C5 C6 double 1.390 0.020
TH4 C5 C4 single 1.390 0.020
TH4 H5 C5 single 1.083 0.020
TH4 C6 C1 single 1.390 0.020
TH4 H6 C6 single 1.083 0.020
TH4 CL7 C1 single 1.795 0.020
TH4 C1 N2 double 1.350 0.020
TH4 N2 C3 single 1.337 0.020
TH4 C3 C4 double 1.390 0.020
TH4 H3 C3 single 1.083 0.020
TH4 C4 C8 single 1.511 0.020
TH4 C8 N9 single 1.455 0.020
TH4 H8 C8 single 1.092 0.020
TH4 H8A C8 single 1.092 0.020
TH4 N9 C10 single 1.330 0.020
TH4 N9 C13 single 1.455 0.020
TH4 C13 C12 single 1.524 0.020
TH4 H13 C13 single 1.092 0.020
TH4 H13A C13 single 1.092 0.020
TH4 C12 S11 single 1.762 0.020
TH4 H12 C12 single 1.092 0.020
TH4 H12A C12 single 1.092 0.020
TH4 S11 C10 single 1.665 0.020
TH4 C10 N14 double 1.260 0.020
TH4 N14 C15 single 1.210 0.020
TH4 C15 N16 triple 1.158 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
TH4 N16 C15 N14 180.000 3.000
TH4 C15 N14 C10 120.000 3.000
TH4 N14 C10 S11 120.000 3.000
TH4 N14 C10 N9 120.000 3.000
TH4 S11 C10 N9 120.000 3.000
TH4 C10 S11 C12 96.095 3.000
TH4 S11 C12 H12 109.500 3.000
TH4 S11 C12 H12A 109.500 3.000
TH4 S11 C12 C13 109.500 3.000
TH4 H12 C12 H12A 107.900 3.000
TH4 H12 C12 C13 109.470 3.000
TH4 H12A C12 C13 109.470 3.000
TH4 C12 C13 H13A 109.470 3.000
TH4 C12 C13 H13 109.470 3.000
TH4 C12 C13 N9 105.000 3.000
TH4 H13A C13 H13 107.900 3.000
TH4 H13A C13 N9 109.470 3.000
TH4 H13 C13 N9 109.470 3.000
TH4 C10 N9 C8 127.000 3.000
TH4 C10 N9 C13 127.000 3.000
TH4 C8 N9 C13 120.000 3.000
TH4 N9 C8 H8 109.470 3.000
TH4 N9 C8 H8A 109.470 3.000
TH4 N9 C8 C4 109.470 3.000
TH4 H8 C8 H8A 107.900 3.000
TH4 H8 C8 C4 109.470 3.000
TH4 H8A C8 C4 109.470 3.000
TH4 C8 C4 C5 120.000 3.000
TH4 C8 C4 C3 120.000 3.000
TH4 C5 C4 C3 120.000 3.000
TH4 C4 C5 H5 120.000 3.000
TH4 C4 C5 C6 120.000 3.000
TH4 H5 C5 C6 120.000 3.000
TH4 C4 C3 H3 120.000 3.000
TH4 C4 C3 N2 120.000 3.000
TH4 H3 C3 N2 120.000 3.000
TH4 C3 N2 C1 120.000 3.000
TH4 N2 C1 CL7 120.000 3.000
TH4 N2 C1 C6 120.000 3.000
TH4 CL7 C1 C6 120.000 3.000
TH4 C1 C6 H6 120.000 3.000
TH4 C1 C6 C5 120.000 3.000
TH4 H6 C6 C5 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
TH4 var_1 N16 C15 N14 C10 91.518 20.000 1
TH4 CONST_1 C15 N14 C10 N9 180.000 0.000 0
TH4 var_2 N14 C10 S11 C12 180.000 20.000 1
TH4 var_3 C10 S11 C12 C13 0.000 20.000 1
TH4 var_4 S11 C12 C13 N9 0.000 20.000 3
TH4 CONST_2 N14 C10 N9 C8 0.000 0.000 0
TH4 var_5 C10 N9 C13 C12 0.000 20.000 1
TH4 var_6 C10 N9 C8 C4 89.965 20.000 1
TH4 var_7 N9 C8 C4 C3 -90.250 20.000 2
TH4 CONST_3 C8 C4 C5 C6 180.000 0.000 0
TH4 CONST_4 C4 C5 C6 C1 0.000 0.000 0
TH4 CONST_5 C8 C4 C3 N2 180.000 0.000 0
TH4 CONST_6 C4 C3 N2 C1 0.000 0.000 0
TH4 CONST_7 C3 N2 C1 C6 0.000 0.000 0
TH4 CONST_8 N2 C1 C6 C5 0.000 0.000 0
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
TH4 plan-1 C5 0.020
TH4 plan-1 C6 0.020
TH4 plan-1 C4 0.020
TH4 plan-1 H5 0.020
TH4 plan-1 C1 0.020
TH4 plan-1 N2 0.020
TH4 plan-1 C3 0.020
TH4 plan-1 H6 0.020
TH4 plan-1 CL7 0.020
TH4 plan-1 H3 0.020
TH4 plan-1 C8 0.020
TH4 plan-2 N9 0.020
TH4 plan-2 C8 0.020
TH4 plan-2 C13 0.020
TH4 plan-2 C10 0.020
TH4 plan-3 C10 0.020
TH4 plan-3 N9 0.020
TH4 plan-3 S11 0.020
TH4 plan-3 N14 0.020
TH4 plan-3 C15 0.020
# ------------------------------------------------------
|
