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
|
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
TMM TMM '1,3,5-BENZENETRICARBOXYLIC ACID ' non-polymer 18 15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TMM
#
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
TMM O6A O OC -0.500 0.000 0.000 0.000
TMM C5A C C 0.000 -1.060 0.000 0.665
TMM O5A O OC -0.500 -1.013 0.001 1.915
TMM C5 C CR6 0.000 -2.366 0.000 -0.026
TMM C6 C CR16 0.000 -2.418 -0.004 -1.420
TMM H6 H H 0.000 -1.501 -0.010 -1.996
TMM C1 C CR6 0.000 -3.649 0.000 -2.071
TMM C1A C C 0.000 -3.704 0.000 -3.548
TMM O2A O OC -0.500 -2.644 0.001 -4.213
TMM O1A O OC -0.500 -4.810 0.000 -4.132
TMM C4 C CR16 0.000 -3.546 0.000 0.715
TMM H4 H H 0.000 -3.506 0.000 1.798
TMM C3 C CR6 0.000 -4.778 0.000 0.063
TMM C2 C CR16 0.000 -4.830 0.000 -1.331
TMM H2 H H 0.000 -5.787 0.000 -1.838
TMM C3A C C 0.000 -6.030 0.000 0.849
TMM O3A O OC -0.500 -7.136 0.000 0.264
TMM O4A O OC -0.500 -5.984 0.000 2.099
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
TMM O6A n/a C5A START
TMM C5A O6A C5 .
TMM O5A C5A . .
TMM C5 C5A C4 .
TMM C6 C5 C1 .
TMM H6 C6 . .
TMM C1 C6 C1A .
TMM C1A C1 O1A .
TMM O2A C1A . .
TMM O1A C1A . .
TMM C4 C5 C3 .
TMM H4 C4 . .
TMM C3 C4 C3A .
TMM C2 C3 H2 .
TMM H2 C2 . .
TMM C3A C3 O4A .
TMM O3A C3A . .
TMM O4A C3A . END
TMM C1 C2 . 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
TMM C1 C2 double 1.390 0.020
TMM C1 C6 single 1.390 0.020
TMM C1A C1 single 1.500 0.020
TMM C2 C3 single 1.390 0.020
TMM H2 C2 single 1.083 0.020
TMM C3 C4 double 1.390 0.020
TMM C3A C3 single 1.500 0.020
TMM C4 C5 single 1.390 0.020
TMM H4 C4 single 1.083 0.020
TMM C6 C5 double 1.390 0.020
TMM C5 C5A single 1.500 0.020
TMM H6 C6 single 1.083 0.020
TMM O1A C1A deloc 1.250 0.020
TMM O2A C1A deloc 1.250 0.020
TMM O3A C3A deloc 1.250 0.020
TMM O4A C3A deloc 1.250 0.020
TMM O5A C5A deloc 1.250 0.020
TMM C5A O6A deloc 1.250 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
TMM O6A C5A O5A 123.000 3.000
TMM O6A C5A C5 120.000 3.000
TMM O5A C5A C5 120.000 3.000
TMM C5A C5 C6 120.000 3.000
TMM C5A C5 C4 120.000 3.000
TMM C6 C5 C4 120.000 3.000
TMM C5 C6 H6 120.000 3.000
TMM C5 C6 C1 120.000 3.000
TMM H6 C6 C1 120.000 3.000
TMM C6 C1 C1A 120.000 3.000
TMM C6 C1 C2 120.000 3.000
TMM C1A C1 C2 120.000 3.000
TMM C1 C1A O2A 120.000 3.000
TMM C1 C1A O1A 120.000 3.000
TMM O2A C1A O1A 123.000 3.000
TMM C5 C4 H4 120.000 3.000
TMM C5 C4 C3 120.000 3.000
TMM H4 C4 C3 120.000 3.000
TMM C4 C3 C2 120.000 3.000
TMM C4 C3 C3A 120.000 3.000
TMM C2 C3 C3A 120.000 3.000
TMM C3 C2 H2 120.000 3.000
TMM C3 C2 C1 120.000 3.000
TMM H2 C2 C1 120.000 3.000
TMM C3 C3A O3A 120.000 3.000
TMM C3 C3A O4A 120.000 3.000
TMM O3A C3A O4A 123.000 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
TMM var_1 O6A C5A C5 C4 180.000 20.000 1
TMM CONST_1 C5A C5 C6 C1 180.000 0.000 0
TMM CONST_2 C5 C6 C1 C1A 180.000 0.000 0
TMM CONST_3 C6 C1 C2 C3 0.000 0.000 0
TMM var_2 C6 C1 C1A O1A 179.810 20.000 1
TMM CONST_4 C5A C5 C4 C3 180.000 0.000 0
TMM CONST_5 C5 C4 C3 C3A 180.000 0.000 0
TMM CONST_6 C4 C3 C2 C1 0.000 0.000 0
TMM var_3 C4 C3 C3A O4A 0.000 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
TMM plan-1 C1 0.020
TMM plan-1 C2 0.020
TMM plan-1 C6 0.020
TMM plan-1 C1A 0.020
TMM plan-1 C3 0.020
TMM plan-1 C4 0.020
TMM plan-1 C5 0.020
TMM plan-1 H2 0.020
TMM plan-1 C3A 0.020
TMM plan-1 H4 0.020
TMM plan-1 C5A 0.020
TMM plan-1 H6 0.020
TMM plan-2 C1A 0.020
TMM plan-2 C1 0.020
TMM plan-2 O1A 0.020
TMM plan-2 O2A 0.020
TMM plan-3 C3A 0.020
TMM plan-3 C3 0.020
TMM plan-3 O3A 0.020
TMM plan-3 O4A 0.020
TMM plan-4 C5A 0.020
TMM plan-4 C5 0.020
TMM plan-4 O5A 0.020
TMM plan-4 O6A 0.020
# ------------------------------------------------------
|
