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
|
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
X0V X0V '4-(TRIFLUOROMETHYL)BENZENE-1,2-DIAMI' non-polymer 19 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_X0V
#
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
X0V F3 F F 0.000 0.000 0.000 0.000
X0V C1 C CT 0.000 -0.821 -0.968 0.589
X0V F1 F F 0.000 -0.615 -0.976 1.972
X0V F2 F F 0.000 -0.506 -2.228 0.065
X0V C2 C CR6 0.000 -2.264 -0.650 0.296
X0V C7 C CR16 0.000 -3.188 -1.671 0.191
X0V H7 H H 0.000 -2.873 -2.699 0.320
X0V C8 C CR16 0.000 -4.514 -1.386 -0.077
X0V H8 H H 0.000 -5.236 -2.190 -0.159
X0V C6 C CR6 0.000 -4.920 -0.070 -0.241
X0V N2 N NH2 0.000 -6.262 0.221 -0.513
X0V H22N H H 0.000 -6.953 -0.524 -0.589
X0V H21N H H 0.000 -6.572 1.183 -0.639
X0V C3 C CR6 0.000 -3.986 0.961 -0.140
X0V N1 N NH2 0.000 -4.389 2.291 -0.309
X0V H12N H H 0.000 -5.361 2.520 -0.507
X0V H11N H H 0.000 -3.717 3.053 -0.238
X0V C4 C CR16 0.000 -2.659 0.665 0.129
X0V H4 H H 0.000 -1.932 1.464 0.209
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
X0V F3 n/a C1 START
X0V C1 F3 C2 .
X0V F1 C1 . .
X0V F2 C1 . .
X0V C2 C1 C7 .
X0V C7 C2 C8 .
X0V H7 C7 . .
X0V C8 C7 C6 .
X0V H8 C8 . .
X0V C6 C8 C3 .
X0V N2 C6 H21N .
X0V H22N N2 . .
X0V H21N N2 . .
X0V C3 C6 C4 .
X0V N1 C3 H11N .
X0V H12N N1 . .
X0V H11N N1 . .
X0V C4 C3 H4 .
X0V H4 C4 . END
X0V C2 C4 . 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
X0V C2 C1 single 1.500 0.020
X0V F1 C1 single 1.320 0.020
X0V F2 C1 single 1.320 0.020
X0V C1 F3 single 1.320 0.020
X0V C2 C4 single 1.390 0.020
X0V C7 C2 double 1.390 0.020
X0V C4 C3 double 1.390 0.020
X0V C3 C6 single 1.487 0.020
X0V N1 C3 single 1.355 0.020
X0V C6 C8 double 1.390 0.020
X0V N2 C6 single 1.355 0.020
X0V C8 C7 single 1.390 0.020
X0V H4 C4 single 1.083 0.020
X0V H7 C7 single 1.083 0.020
X0V H11N N1 single 1.010 0.020
X0V H12N N1 single 1.010 0.020
X0V H8 C8 single 1.083 0.020
X0V H21N N2 single 1.010 0.020
X0V H22N N2 single 1.010 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
X0V F3 C1 F1 109.470 3.000
X0V F3 C1 F2 109.470 3.000
X0V F3 C1 C2 109.470 3.000
X0V F1 C1 F2 109.470 3.000
X0V F1 C1 C2 109.470 3.000
X0V F2 C1 C2 109.470 3.000
X0V C1 C2 C7 120.000 3.000
X0V C1 C2 C4 120.000 3.000
X0V C7 C2 C4 120.000 3.000
X0V C2 C7 H7 120.000 3.000
X0V C2 C7 C8 120.000 3.000
X0V H7 C7 C8 120.000 3.000
X0V C7 C8 H8 120.000 3.000
X0V C7 C8 C6 120.000 3.000
X0V H8 C8 C6 120.000 3.000
X0V C8 C6 N2 120.000 3.000
X0V C8 C6 C3 120.000 3.000
X0V N2 C6 C3 120.000 3.000
X0V C6 N2 H22N 120.000 3.000
X0V C6 N2 H21N 120.000 3.000
X0V H22N N2 H21N 120.000 3.000
X0V C6 C3 N1 120.000 3.000
X0V C6 C3 C4 120.000 3.000
X0V N1 C3 C4 120.000 3.000
X0V C3 N1 H12N 120.000 3.000
X0V C3 N1 H11N 120.000 3.000
X0V H12N N1 H11N 120.000 3.000
X0V C3 C4 H4 120.000 3.000
X0V C3 C4 C2 120.000 3.000
X0V H4 C4 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
X0V var_1 F3 C1 C2 C7 149.730 20.000 1
X0V CONST_1 C1 C2 C4 C3 180.000 0.000 0
X0V CONST_2 C1 C2 C7 C8 180.000 0.000 0
X0V CONST_3 C2 C7 C8 C6 0.000 0.000 0
X0V CONST_4 C7 C8 C6 C3 0.000 0.000 0
X0V CONST_5 C8 C6 N2 H21N -179.741 0.000 0
X0V CONST_6 C8 C6 C3 C4 0.000 0.000 0
X0V CONST_7 C6 C3 N1 H11N 179.973 0.000 0
X0V CONST_8 C6 C3 C4 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
X0V chir_01 C1 C2 F1 F2 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
X0V plan-1 C2 0.020
X0V plan-1 C1 0.020
X0V plan-1 C4 0.020
X0V plan-1 C7 0.020
X0V plan-1 C3 0.020
X0V plan-1 C6 0.020
X0V plan-1 C8 0.020
X0V plan-1 N1 0.020
X0V plan-1 H4 0.020
X0V plan-1 N2 0.020
X0V plan-1 H7 0.020
X0V plan-1 H8 0.020
X0V plan-1 H12N 0.020
X0V plan-1 H11N 0.020
X0V plan-1 H22N 0.020
X0V plan-1 H21N 0.020
X0V plan-2 N1 0.020
X0V plan-2 C3 0.020
X0V plan-2 H11N 0.020
X0V plan-2 H12N 0.020
X0V plan-3 N2 0.020
X0V plan-3 C6 0.020
X0V plan-3 H21N 0.020
X0V plan-3 H22N 0.020
# ------------------------------------------------------
|
