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
|
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
CLT CLT '4-PHENYL-BUTANOIC ACID ' non-polymer 23 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CLT
#
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
CLT OG2 O OC -0.500 0.000 0.000 0.000
CLT CB2 C C 0.000 -1.182 0.315 -0.261
CLT OG1 O OC -0.500 -1.504 1.520 -0.351
CLT CA C CH2 0.000 -2.219 -0.758 -0.471
CLT HA1 H H 0.000 -2.301 -1.365 0.433
CLT HA2 H H 0.000 -1.922 -1.392 -1.309
CLT CB1 C CH2 0.000 -3.571 -0.109 -0.776
CLT HB11 H H 0.000 -3.488 0.498 -1.680
CLT HB12 H H 0.000 -3.866 0.527 0.062
CLT CG C CH2 0.000 -4.623 -1.199 -0.987
CLT HG1 H H 0.000 -4.705 -1.805 -0.082
CLT HG2 H H 0.000 -4.326 -1.834 -1.824
CLT CD C CR6 0.000 -5.954 -0.560 -1.287
CLT CE2 C CR16 0.000 -6.822 -0.252 -0.256
CLT HE2 H H 0.000 -6.546 -0.472 0.768
CLT CZ2 C CR16 0.000 -8.041 0.338 -0.531
CLT HZ2 H H 0.000 -8.718 0.584 0.278
CLT CH C CR16 0.000 -8.397 0.613 -1.837
CLT HH H H 0.000 -9.353 1.073 -2.052
CLT CZ1 C CR16 0.000 -7.532 0.301 -2.869
CLT HZ1 H H 0.000 -7.811 0.515 -3.893
CLT CE1 C CR16 0.000 -6.310 -0.285 -2.593
CLT HE1 H H 0.000 -5.632 -0.529 -3.402
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
CLT OG2 n/a CB2 START
CLT CB2 OG2 CA .
CLT OG1 CB2 . .
CLT CA CB2 CB1 .
CLT HA1 CA . .
CLT HA2 CA . .
CLT CB1 CA CG .
CLT HB11 CB1 . .
CLT HB12 CB1 . .
CLT CG CB1 CD .
CLT HG1 CG . .
CLT HG2 CG . .
CLT CD CG CE2 .
CLT CE2 CD CZ2 .
CLT HE2 CE2 . .
CLT CZ2 CE2 CH .
CLT HZ2 CZ2 . .
CLT CH CZ2 CZ1 .
CLT HH CH . .
CLT CZ1 CH CE1 .
CLT HZ1 CZ1 . .
CLT CE1 CZ1 HE1 .
CLT HE1 CE1 . END
CLT CD CE1 . 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
CLT CB1 CA single 1.524 0.020
CLT CA CB2 single 1.510 0.020
CLT HA1 CA single 1.092 0.020
CLT HA2 CA single 1.092 0.020
CLT CG CB1 single 1.524 0.020
CLT HB11 CB1 single 1.092 0.020
CLT HB12 CB1 single 1.092 0.020
CLT CD CG single 1.511 0.020
CLT HG1 CG single 1.092 0.020
CLT HG2 CG single 1.092 0.020
CLT CD CE1 double 1.390 0.020
CLT CE2 CD single 1.390 0.020
CLT CE1 CZ1 single 1.390 0.020
CLT HE1 CE1 single 1.083 0.020
CLT CZ2 CE2 double 1.390 0.020
CLT HE2 CE2 single 1.083 0.020
CLT CZ1 CH double 1.390 0.020
CLT HZ1 CZ1 single 1.083 0.020
CLT CH CZ2 single 1.390 0.020
CLT HZ2 CZ2 single 1.083 0.020
CLT HH CH single 1.083 0.020
CLT OG1 CB2 deloc 1.250 0.020
CLT CB2 OG2 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
CLT OG2 CB2 OG1 123.000 3.000
CLT OG2 CB2 CA 118.500 3.000
CLT OG1 CB2 CA 118.500 3.000
CLT CB2 CA HA1 109.470 3.000
CLT CB2 CA HA2 109.470 3.000
CLT CB2 CA CB1 109.470 3.000
CLT HA1 CA HA2 107.900 3.000
CLT HA1 CA CB1 109.470 3.000
CLT HA2 CA CB1 109.470 3.000
CLT CA CB1 HB11 109.470 3.000
CLT CA CB1 HB12 109.470 3.000
CLT CA CB1 CG 111.000 3.000
CLT HB11 CB1 HB12 107.900 3.000
CLT HB11 CB1 CG 109.470 3.000
CLT HB12 CB1 CG 109.470 3.000
CLT CB1 CG HG1 109.470 3.000
CLT CB1 CG HG2 109.470 3.000
CLT CB1 CG CD 109.470 3.000
CLT HG1 CG HG2 107.900 3.000
CLT HG1 CG CD 109.470 3.000
CLT HG2 CG CD 109.470 3.000
CLT CG CD CE2 120.000 3.000
CLT CG CD CE1 120.000 3.000
CLT CE2 CD CE1 120.000 3.000
CLT CD CE2 HE2 120.000 3.000
CLT CD CE2 CZ2 120.000 3.000
CLT HE2 CE2 CZ2 120.000 3.000
CLT CE2 CZ2 HZ2 120.000 3.000
CLT CE2 CZ2 CH 120.000 3.000
CLT HZ2 CZ2 CH 120.000 3.000
CLT CZ2 CH HH 120.000 3.000
CLT CZ2 CH CZ1 120.000 3.000
CLT HH CH CZ1 120.000 3.000
CLT CH CZ1 HZ1 120.000 3.000
CLT CH CZ1 CE1 120.000 3.000
CLT HZ1 CZ1 CE1 120.000 3.000
CLT CZ1 CE1 HE1 120.000 3.000
CLT CZ1 CE1 CD 120.000 3.000
CLT HE1 CE1 CD 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
CLT var_1 OG2 CB2 CA CB1 -179.942 20.000 3
CLT var_2 CB2 CA CB1 CG -179.934 20.000 3
CLT var_3 CA CB1 CG CD -179.992 20.000 3
CLT var_4 CB1 CG CD CE2 -90.261 20.000 2
CLT CONST_1 CG CD CE1 CZ1 180.000 0.000 0
CLT CONST_2 CG CD CE2 CZ2 180.000 0.000 0
CLT CONST_3 CD CE2 CZ2 CH 0.000 0.000 0
CLT CONST_4 CE2 CZ2 CH CZ1 0.000 0.000 0
CLT CONST_5 CZ2 CH CZ1 CE1 0.000 0.000 0
CLT CONST_6 CH CZ1 CE1 CD 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
CLT plan-1 CD 0.020
CLT plan-1 CG 0.020
CLT plan-1 CE1 0.020
CLT plan-1 CE2 0.020
CLT plan-1 CZ1 0.020
CLT plan-1 CZ2 0.020
CLT plan-1 CH 0.020
CLT plan-1 HE1 0.020
CLT plan-1 HE2 0.020
CLT plan-1 HZ1 0.020
CLT plan-1 HZ2 0.020
CLT plan-1 HH 0.020
CLT plan-2 CB2 0.020
CLT plan-2 CA 0.020
CLT plan-2 OG1 0.020
CLT plan-2 OG2 0.020
# ------------------------------------------------------
|
