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
|
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
CXP CXP 'CYCLOHEXANE PROPIONIC ACID ' non-polymer 26 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CXP
#
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
CXP O2 O OC -0.500 0.000 0.000 0.000
CXP C9 C C 0.000 -0.846 0.411 0.825
CXP O1 O OC -0.500 -0.498 0.675 1.998
CXP C8 C CH2 0.000 -2.284 0.583 0.408
CXP H81 H H 0.000 -2.579 1.625 0.543
CXP H82 H H 0.000 -2.920 -0.057 1.024
CXP C7 C CH2 0.000 -2.439 0.193 -1.062
CXP H71 H H 0.000 -2.143 -0.849 -1.195
CXP H72 H H 0.000 -1.801 0.832 -1.677
CXP C1 C CH1 0.000 -3.898 0.369 -1.486
CXP H1 H H 0.000 -4.193 1.420 -1.353
CXP C6 C CH2 0.000 -4.790 -0.524 -0.624
CXP H61 H H 0.000 -4.679 -0.245 0.425
CXP H62 H H 0.000 -4.495 -1.567 -0.756
CXP C5 C CH2 0.000 -6.250 -0.348 -1.048
CXP H51 H H 0.000 -6.545 0.695 -0.914
CXP H52 H H 0.000 -6.887 -0.987 -0.432
CXP C4 C CH2 0.000 -6.404 -0.738 -2.519
CXP H41 H H 0.000 -7.446 -0.613 -2.821
CXP H42 H H 0.000 -6.111 -1.782 -2.651
CXP C3 C CH2 0.000 -5.512 0.155 -3.380
CXP H31 H H 0.000 -5.807 1.198 -3.248
CXP H32 H H 0.000 -5.624 -0.123 -4.430
CXP C2 C CH2 0.000 -4.053 -0.022 -2.957
CXP H22 H H 0.000 -3.416 0.615 -3.573
CXP H21 H H 0.000 -3.760 -1.065 -3.090
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
CXP O2 n/a C9 START
CXP C9 O2 C8 .
CXP O1 C9 . .
CXP C8 C9 C7 .
CXP H81 C8 . .
CXP H82 C8 . .
CXP C7 C8 C1 .
CXP H71 C7 . .
CXP H72 C7 . .
CXP C1 C7 C6 .
CXP H1 C1 . .
CXP C6 C1 C5 .
CXP H61 C6 . .
CXP H62 C6 . .
CXP C5 C6 C4 .
CXP H51 C5 . .
CXP H52 C5 . .
CXP C4 C5 C3 .
CXP H41 C4 . .
CXP H42 C4 . .
CXP C3 C4 C2 .
CXP H31 C3 . .
CXP H32 C3 . .
CXP C2 C3 H21 .
CXP H22 C2 . .
CXP H21 C2 . END
CXP 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
CXP C1 C2 single 1.524 0.020
CXP C6 C1 single 1.524 0.020
CXP C1 C7 single 1.524 0.020
CXP H1 C1 single 1.099 0.020
CXP C2 C3 single 1.524 0.020
CXP H21 C2 single 1.092 0.020
CXP H22 C2 single 1.092 0.020
CXP C3 C4 single 1.524 0.020
CXP H31 C3 single 1.092 0.020
CXP H32 C3 single 1.092 0.020
CXP C4 C5 single 1.524 0.020
CXP H41 C4 single 1.092 0.020
CXP H42 C4 single 1.092 0.020
CXP C5 C6 single 1.524 0.020
CXP H51 C5 single 1.092 0.020
CXP H52 C5 single 1.092 0.020
CXP H61 C6 single 1.092 0.020
CXP H62 C6 single 1.092 0.020
CXP C7 C8 single 1.524 0.020
CXP H71 C7 single 1.092 0.020
CXP H72 C7 single 1.092 0.020
CXP C8 C9 single 1.510 0.020
CXP H81 C8 single 1.092 0.020
CXP H82 C8 single 1.092 0.020
CXP O1 C9 deloc 1.250 0.020
CXP C9 O2 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
CXP O2 C9 O1 123.000 3.000
CXP O2 C9 C8 118.500 3.000
CXP O1 C9 C8 118.500 3.000
CXP C9 C8 H81 109.470 3.000
CXP C9 C8 H82 109.470 3.000
CXP C9 C8 C7 109.470 3.000
CXP H81 C8 H82 107.900 3.000
CXP H81 C8 C7 109.470 3.000
CXP H82 C8 C7 109.470 3.000
CXP C8 C7 H71 109.470 3.000
CXP C8 C7 H72 109.470 3.000
CXP C8 C7 C1 111.000 3.000
CXP H71 C7 H72 107.900 3.000
CXP H71 C7 C1 109.470 3.000
CXP H72 C7 C1 109.470 3.000
CXP C7 C1 H1 108.340 3.000
CXP C7 C1 C6 109.470 3.000
CXP C7 C1 C2 109.470 3.000
CXP H1 C1 C6 108.340 3.000
CXP H1 C1 C2 108.340 3.000
CXP C6 C1 C2 109.470 3.000
CXP C1 C6 H61 109.470 3.000
CXP C1 C6 H62 109.470 3.000
CXP C1 C6 C5 111.000 3.000
CXP H61 C6 H62 107.900 3.000
CXP H61 C6 C5 109.470 3.000
CXP H62 C6 C5 109.470 3.000
CXP C6 C5 H51 109.470 3.000
CXP C6 C5 H52 109.470 3.000
CXP C6 C5 C4 111.000 3.000
CXP H51 C5 H52 107.900 3.000
CXP H51 C5 C4 109.470 3.000
CXP H52 C5 C4 109.470 3.000
CXP C5 C4 H41 109.470 3.000
CXP C5 C4 H42 109.470 3.000
CXP C5 C4 C3 111.000 3.000
CXP H41 C4 H42 107.900 3.000
CXP H41 C4 C3 109.470 3.000
CXP H42 C4 C3 109.470 3.000
CXP C4 C3 H31 109.470 3.000
CXP C4 C3 H32 109.470 3.000
CXP C4 C3 C2 111.000 3.000
CXP H31 C3 H32 107.900 3.000
CXP H31 C3 C2 109.470 3.000
CXP H32 C3 C2 109.470 3.000
CXP C3 C2 H22 109.470 3.000
CXP C3 C2 H21 109.470 3.000
CXP C3 C2 C1 111.000 3.000
CXP H22 C2 H21 107.900 3.000
CXP H22 C2 C1 109.470 3.000
CXP H21 C2 C1 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
CXP var_1 O2 C9 C8 C7 -0.165 20.000 3
CXP var_2 C9 C8 C7 C1 -179.938 20.000 3
CXP var_3 C8 C7 C1 C6 -59.930 20.000 3
CXP var_4 C7 C1 C2 C3 180.000 20.000 3
CXP var_5 C7 C1 C6 C5 180.000 20.000 3
CXP var_6 C1 C6 C5 C4 60.000 20.000 3
CXP var_7 C6 C5 C4 C3 -60.000 20.000 3
CXP var_8 C5 C4 C3 C2 60.000 20.000 3
CXP var_9 C4 C3 C2 C1 -60.000 20.000 3
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
CXP chir_01 C1 C2 C6 C7 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
CXP plan-1 C9 0.020
CXP plan-1 C8 0.000
CXP plan-1 O1 0.000
CXP plan-1 O2 0.000
# ------------------------------------------------------
|
