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
|
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
IPE IPE '3-METHYLBUT-3-ENYL TRIHYDROGEN DIPHO' non-polymer 23 14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IPE
#
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
IPE O3B O OP -0.666 0.000 0.000 0.000
IPE PB P P 0.000 -1.418 0.325 -0.415
IPE O1B O OP -0.666 -1.482 1.749 -0.920
IPE O2B O OP -0.666 -1.851 -0.620 -1.515
IPE O3A O O2 0.000 -2.399 0.159 0.851
IPE PA P P 0.000 -3.890 -0.012 0.266
IPE O1A O OP -0.500 -3.869 -0.969 -0.866
IPE O2A O OP -0.500 -4.388 1.302 -0.207
IPE O1 O O2 0.000 -4.860 -0.569 1.424
IPE C1 C CH2 0.000 -6.131 -0.811 0.816
IPE H11 H H 0.000 -6.017 -1.546 0.017
IPE H12 H H 0.000 -6.518 0.121 0.399
IPE C2 C CH2 0.000 -7.105 -1.345 1.867
IPE H21 H H 0.000 -7.216 -0.609 2.667
IPE H22 H H 0.000 -6.716 -2.277 2.283
IPE C3 C C 0.000 -8.445 -1.599 1.227
IPE C5 C CH3 0.000 -9.440 -0.475 1.087
IPE H53 H H 0.000 -9.684 -0.095 2.046
IPE H52 H H 0.000 -9.019 0.300 0.499
IPE H51 H H 0.000 -10.318 -0.835 0.617
IPE C4 C C2 0.000 -8.746 -2.798 0.792
IPE H42 H H 0.000 -8.035 -3.597 0.893
IPE H41 H H 0.000 -9.703 -2.976 0.337
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
IPE O3B n/a PB START
IPE PB O3B O3A .
IPE O1B PB . .
IPE O2B PB . .
IPE O3A PB PA .
IPE PA O3A O1 .
IPE O1A PA . .
IPE O2A PA . .
IPE O1 PA C1 .
IPE C1 O1 C2 .
IPE H11 C1 . .
IPE H12 C1 . .
IPE C2 C1 C3 .
IPE H21 C2 . .
IPE H22 C2 . .
IPE C3 C2 C4 .
IPE C5 C3 H51 .
IPE H53 C5 . .
IPE H52 C5 . .
IPE H51 C5 . .
IPE C4 C3 H41 .
IPE H42 C4 . .
IPE H41 C4 . END
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
IPE C1 O1 single 1.426 0.020
IPE C2 C1 single 1.524 0.020
IPE H11 C1 single 1.092 0.020
IPE H12 C1 single 1.092 0.020
IPE O1 PA single 1.610 0.020
IPE C3 C2 single 1.510 0.020
IPE H21 C2 single 1.092 0.020
IPE H22 C2 single 1.092 0.020
IPE C4 C3 double 1.320 0.020
IPE C5 C3 single 1.500 0.020
IPE H41 C4 single 1.077 0.020
IPE H42 C4 single 1.077 0.020
IPE H51 C5 single 1.059 0.020
IPE H52 C5 single 1.059 0.020
IPE H53 C5 single 1.059 0.020
IPE O1A PA deloc 1.510 0.020
IPE O2A PA deloc 1.510 0.020
IPE PA O3A single 1.610 0.020
IPE O3A PB single 1.610 0.020
IPE O1B PB deloc 1.510 0.020
IPE O2B PB deloc 1.510 0.020
IPE PB O3B deloc 1.510 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
IPE O3B PB O1B 119.900 3.000
IPE O3B PB O2B 119.900 3.000
IPE O3B PB O3A 108.200 3.000
IPE O1B PB O2B 119.900 3.000
IPE O1B PB O3A 108.200 3.000
IPE O2B PB O3A 108.200 3.000
IPE PB O3A PA 120.500 3.000
IPE O3A PA O1A 108.200 3.000
IPE O3A PA O2A 108.200 3.000
IPE O3A PA O1 102.600 3.000
IPE O1A PA O2A 119.900 3.000
IPE O1A PA O1 108.200 3.000
IPE O2A PA O1 108.200 3.000
IPE PA O1 C1 120.500 3.000
IPE O1 C1 H11 109.470 3.000
IPE O1 C1 H12 109.470 3.000
IPE O1 C1 C2 109.470 3.000
IPE H11 C1 H12 107.900 3.000
IPE H11 C1 C2 109.470 3.000
IPE H12 C1 C2 109.470 3.000
IPE C1 C2 H21 109.470 3.000
IPE C1 C2 H22 109.470 3.000
IPE C1 C2 C3 109.470 3.000
IPE H21 C2 H22 107.900 3.000
IPE H21 C2 C3 109.470 3.000
IPE H22 C2 C3 109.470 3.000
IPE C2 C3 C5 120.000 3.000
IPE C2 C3 C4 120.000 3.000
IPE C5 C3 C4 120.000 3.000
IPE C3 C5 H53 109.470 3.000
IPE C3 C5 H52 109.470 3.000
IPE C3 C5 H51 109.470 3.000
IPE H53 C5 H52 109.470 3.000
IPE H53 C5 H51 109.470 3.000
IPE H52 C5 H51 109.470 3.000
IPE C3 C4 H42 120.000 3.000
IPE C3 C4 H41 120.000 3.000
IPE H42 C4 H41 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
IPE var_1 O3B PB O3A PA -159.998 20.000 1
IPE var_2 PB O3A PA O1 164.998 20.000 1
IPE var_3 O3A PA O1 C1 -174.969 20.000 1
IPE var_4 PA O1 C1 C2 179.987 20.000 1
IPE var_5 O1 C1 C2 C3 179.956 20.000 3
IPE var_6 C1 C2 C3 C4 94.977 20.000 3
IPE var_7 C2 C3 C5 H51 179.946 20.000 1
IPE CONST_1 C2 C3 C4 H41 179.950 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
IPE plan-1 C3 0.020
IPE plan-1 C2 0.020
IPE plan-1 C4 0.020
IPE plan-1 C5 0.020
IPE plan-1 H41 0.020
IPE plan-1 H42 0.020
# ------------------------------------------------------
|
