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
|
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
L03 L03 '3-(4-CHLOROPHENYL)-5-(METHYLTHIO)-4H' non-polymer 22 14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_L03
#
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
L03 CL12 CL CL 0.000 0.000 0.000 0.000
L03 C11 C CR6 0.000 -1.688 -0.027 0.400
L03 C10 C CR16 0.000 -2.106 0.383 1.654
L03 H10 H H 0.000 -1.379 0.720 2.382
L03 C9 C CR16 0.000 -3.448 0.365 1.978
L03 H9 H H 0.000 -3.773 0.685 2.960
L03 C13 C CR16 0.000 -2.612 -0.458 -0.537
L03 H13 H H 0.000 -2.280 -0.774 -1.517
L03 C14 C CR16 0.000 -3.955 -0.486 -0.223
L03 H14 H H 0.000 -4.676 -0.831 -0.954
L03 C8 C CR6 0.000 -4.384 -0.068 1.037
L03 C6 C CR5 0.000 -5.821 -0.091 1.378
L03 N5 N NRD5 0.000 -6.345 -0.451 2.526
L03 N4 N NRD5 0.000 -7.625 -0.345 2.478
L03 N7 N NR15 0.000 -6.862 0.259 0.552
L03 H7 H H 0.000 -6.800 0.592 -0.431
L03 C3 C CR5 0.000 -7.997 0.080 1.291
L03 S2 S S2 0.000 -9.650 0.371 0.756
L03 C1 C CH3 0.000 -10.551 -0.086 2.258
L03 H1C3 H H 0.000 -10.353 -1.100 2.506
L03 H1C2 H H 0.000 -10.246 0.533 3.066
L03 H1C1 H H 0.000 -11.595 0.035 2.106
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
L03 CL12 n/a C11 START
L03 C11 CL12 C13 .
L03 C10 C11 C9 .
L03 H10 C10 . .
L03 C9 C10 H9 .
L03 H9 C9 . .
L03 C13 C11 C14 .
L03 H13 C13 . .
L03 C14 C13 C8 .
L03 H14 C14 . .
L03 C8 C14 C6 .
L03 C6 C8 N7 .
L03 N5 C6 N4 .
L03 N4 N5 . .
L03 N7 C6 C3 .
L03 H7 N7 . .
L03 C3 N7 S2 .
L03 S2 C3 C1 .
L03 C1 S2 H1C1 .
L03 H1C3 C1 . .
L03 H1C2 C1 . .
L03 H1C1 C1 . END
L03 C3 N4 . ADD
L03 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
L03 C1 S2 single 1.762 0.020
L03 H1C1 C1 single 1.059 0.020
L03 H1C2 C1 single 1.059 0.020
L03 H1C3 C1 single 1.059 0.020
L03 S2 C3 single 1.745 0.020
L03 C3 N4 double 1.350 0.020
L03 C3 N7 single 1.340 0.020
L03 N4 N5 single 1.404 0.020
L03 N5 C6 double 1.350 0.020
L03 N7 C6 single 1.340 0.020
L03 C6 C8 single 1.490 0.020
L03 H7 N7 single 1.040 0.020
L03 C8 C9 double 1.390 0.020
L03 C8 C14 single 1.390 0.020
L03 C9 C10 single 1.390 0.020
L03 H9 C9 single 1.083 0.020
L03 C10 C11 double 1.390 0.020
L03 H10 C10 single 1.083 0.020
L03 C11 CL12 single 1.795 0.020
L03 C13 C11 single 1.390 0.020
L03 C14 C13 double 1.390 0.020
L03 H13 C13 single 1.083 0.020
L03 H14 C14 single 1.083 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
L03 CL12 C11 C10 120.000 3.000
L03 CL12 C11 C13 120.000 3.000
L03 C10 C11 C13 120.000 3.000
L03 C11 C10 H10 120.000 3.000
L03 C11 C10 C9 120.000 3.000
L03 H10 C10 C9 120.000 3.000
L03 C10 C9 H9 120.000 3.000
L03 C10 C9 C8 120.000 3.000
L03 H9 C9 C8 120.000 3.000
L03 C11 C13 H13 120.000 3.000
L03 C11 C13 C14 120.000 3.000
L03 H13 C13 C14 120.000 3.000
L03 C13 C14 H14 120.000 3.000
L03 C13 C14 C8 120.000 3.000
L03 H14 C14 C8 120.000 3.000
L03 C14 C8 C6 120.000 3.000
L03 C14 C8 C9 120.000 3.000
L03 C6 C8 C9 120.000 3.000
L03 C8 C6 N5 126.000 3.000
L03 C8 C6 N7 108.000 3.000
L03 N5 C6 N7 108.000 3.000
L03 C6 N5 N4 108.000 3.000
L03 N5 N4 C3 108.000 3.000
L03 C6 N7 H7 126.000 3.000
L03 C6 N7 C3 108.000 3.000
L03 H7 N7 C3 126.000 3.000
L03 N7 C3 S2 108.000 3.000
L03 N7 C3 N4 108.000 3.000
L03 S2 C3 N4 108.000 3.000
L03 C3 S2 C1 100.002 3.000
L03 S2 C1 H1C3 109.500 3.000
L03 S2 C1 H1C2 109.500 3.000
L03 S2 C1 H1C1 109.500 3.000
L03 H1C3 C1 H1C2 109.470 3.000
L03 H1C3 C1 H1C1 109.470 3.000
L03 H1C2 C1 H1C1 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
L03 CONST_1 CL12 C11 C10 C9 180.000 0.000 0
L03 CONST_2 C11 C10 C9 C8 0.000 0.000 0
L03 CONST_3 CL12 C11 C13 C14 180.000 0.000 0
L03 CONST_4 C11 C13 C14 C8 0.000 0.000 0
L03 CONST_5 C13 C14 C8 C6 180.000 0.000 0
L03 CONST_6 C14 C8 C9 C10 0.000 0.000 0
L03 var_1 C14 C8 C6 N7 -40.027 20.000 1
L03 CONST_7 C8 C6 N5 N4 180.000 0.000 0
L03 CONST_8 C6 N5 N4 C3 0.000 0.000 0
L03 CONST_9 C8 C6 N7 C3 180.000 0.000 0
L03 CONST_10 C6 N7 C3 S2 180.000 0.000 0
L03 CONST_11 N7 C3 N4 N5 0.000 0.000 0
L03 var_2 N7 C3 S2 C1 179.974 20.000 1
L03 var_3 C3 S2 C1 H1C1 179.960 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
L03 plan-1 C3 0.020
L03 plan-1 S2 0.020
L03 plan-1 N4 0.020
L03 plan-1 N7 0.020
L03 plan-1 N5 0.020
L03 plan-1 C6 0.020
L03 plan-1 C8 0.020
L03 plan-1 H7 0.020
L03 plan-2 C8 0.020
L03 plan-2 C6 0.020
L03 plan-2 C9 0.020
L03 plan-2 C14 0.020
L03 plan-2 C10 0.020
L03 plan-2 C11 0.020
L03 plan-2 C13 0.020
L03 plan-2 H9 0.020
L03 plan-2 H10 0.020
L03 plan-2 CL12 0.020
L03 plan-2 H13 0.020
L03 plan-2 H14 0.020
# ------------------------------------------------------
|
