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
|
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
CWR CWR '(4-methyl-5-oxo-2,5-dihydro-1H-imida' non-polymer 18 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CWR
#
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
CWR OXT O OC -0.500 0.000 0.000 0.000
CWR C3 C C 0.000 -1.231 -0.138 -0.172
CWR O3 O OC -0.500 -1.697 -0.206 -1.331
CWR CA3 C CH2 0.000 -2.153 -0.222 1.016
CWR HA31 H H 0.000 -2.069 0.693 1.606
CWR HA32 H H 0.000 -1.875 -1.078 1.633
CWR N3 N NR5 0.000 -3.534 -0.380 0.553
CWR C1 C CH2 0.000 -4.237 -1.643 0.291
CWR H12 H H 0.000 -4.299 -2.250 1.197
CWR H11 H H 0.000 -3.736 -2.213 -0.494
CWR C2 C CR5 0.000 -4.415 0.606 0.280
CWR O2 O O 0.000 -4.200 1.797 0.378
CWR CA2 C CR5 0.000 -5.688 -0.010 -0.157
CWR N2 N NRD5 0.000 -5.588 -1.282 -0.151
CWR CB2 C CH3 0.000 -6.925 0.756 -0.553
CWR HB23 H H 0.000 -6.704 1.383 -1.377
CWR HB22 H H 0.000 -7.691 0.076 -0.823
CWR HB21 H H 0.000 -7.251 1.348 0.263
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
CWR OXT n/a C3 START
CWR C3 OXT CA3 .
CWR O3 C3 . .
CWR CA3 C3 N3 .
CWR HA31 CA3 . .
CWR HA32 CA3 . .
CWR N3 CA3 C2 .
CWR C1 N3 H11 .
CWR H12 C1 . .
CWR H11 C1 . .
CWR C2 N3 CA2 .
CWR O2 C2 . .
CWR CA2 C2 CB2 .
CWR N2 CA2 . .
CWR CB2 CA2 HB21 .
CWR HB23 CB2 . .
CWR HB22 CB2 . .
CWR HB21 CB2 . END
CWR C1 N2 . 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
CWR C1 N2 single 1.464 0.020
CWR C1 N3 single 1.462 0.020
CWR N2 CA2 double 1.350 0.020
CWR C2 N3 single 1.337 0.020
CWR N3 CA3 single 1.462 0.020
CWR O2 C2 double 1.285 0.020
CWR CA2 C2 single 1.490 0.020
CWR CB2 CA2 single 1.506 0.020
CWR CA3 C3 single 1.510 0.020
CWR O3 C3 deloc 1.250 0.020
CWR C3 OXT deloc 1.250 0.020
CWR H11 C1 single 1.092 0.020
CWR H12 C1 single 1.092 0.020
CWR HB23 CB2 single 1.059 0.020
CWR HA31 CA3 single 1.092 0.020
CWR HA32 CA3 single 1.092 0.020
CWR HB21 CB2 single 1.059 0.020
CWR HB22 CB2 single 1.059 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
CWR OXT C3 O3 123.000 3.000
CWR OXT C3 CA3 118.500 3.000
CWR O3 C3 CA3 118.500 3.000
CWR C3 CA3 HA31 109.470 3.000
CWR C3 CA3 HA32 109.470 3.000
CWR C3 CA3 N3 109.500 3.000
CWR HA31 CA3 HA32 107.900 3.000
CWR HA31 CA3 N3 109.500 3.000
CWR HA32 CA3 N3 109.500 3.000
CWR CA3 N3 C1 108.000 3.000
CWR CA3 N3 C2 126.000 3.000
CWR C1 N3 C2 126.000 3.000
CWR N3 C1 H12 109.500 3.000
CWR N3 C1 H11 109.500 3.000
CWR N3 C1 N2 109.500 3.000
CWR H12 C1 H11 107.900 3.000
CWR H12 C1 N2 109.500 3.000
CWR H11 C1 N2 109.500 3.000
CWR N3 C2 O2 108.000 3.000
CWR N3 C2 CA2 108.000 3.000
CWR O2 C2 CA2 108.000 3.000
CWR C2 CA2 N2 108.000 3.000
CWR C2 CA2 CB2 126.000 3.000
CWR N2 CA2 CB2 126.000 3.000
CWR CA2 N2 C1 108.000 3.000
CWR CA2 CB2 HB23 109.470 3.000
CWR CA2 CB2 HB22 109.470 3.000
CWR CA2 CB2 HB21 109.470 3.000
CWR HB23 CB2 HB22 109.470 3.000
CWR HB23 CB2 HB21 109.470 3.000
CWR HB22 CB2 HB21 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
CWR var_1 OXT C3 CA3 N3 179.978 20.000 3
CWR var_2 C3 CA3 N3 C2 -89.997 20.000 1
CWR CONST_1 CA3 N3 C1 N2 180.000 0.000 0
CWR CONST_2 N3 C1 N2 CA2 0.000 0.000 0
CWR CONST_3 CA3 N3 C2 CA2 180.000 0.000 0
CWR CONST_4 N3 C2 CA2 CB2 180.000 0.000 0
CWR CONST_5 C2 CA2 N2 C1 0.000 0.000 0
CWR var_3 C2 CA2 CB2 HB21 -60.009 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
CWR plan-1 N2 0.020
CWR plan-1 C1 0.020
CWR plan-1 CA2 0.020
CWR plan-1 N3 0.020
CWR plan-1 C2 0.020
CWR plan-1 CA3 0.020
CWR plan-1 O2 0.020
CWR plan-1 CB2 0.020
CWR plan-2 C3 0.020
CWR plan-2 CA3 0.020
CWR plan-2 O3 0.020
CWR plan-2 OXT 0.020
# ------------------------------------------------------
|
