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
|
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
DA9 DA9 '2-azido-N-(2-sulfanylethyl)ethanamid' non-polymer 18 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DA9
#
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
DA9 N10 N NS -1.000 0.000 0.000 0.000
DA9 N1 N N 1.000 -0.988 -0.024 0.535
DA9 N2 N N 0.000 -1.976 -0.049 1.069
DA9 C3 C CH2 0.000 -3.005 -1.011 0.663
DA9 H3 H H 0.000 -2.633 -1.613 -0.169
DA9 H3A H H 0.000 -3.902 -0.472 0.348
DA9 C4 C C 0.000 -3.339 -1.909 1.826
DA9 O5 O O 0.000 -2.774 -1.761 2.889
DA9 N6 N NH1 0.000 -4.266 -2.877 1.684
DA9 HN6 H H 0.000 -4.736 -3.000 0.799
DA9 C7 C CH2 0.000 -4.591 -3.752 2.814
DA9 H7 H H 0.000 -4.962 -3.149 3.645
DA9 H7A H H 0.000 -3.693 -4.288 3.128
DA9 C8 C CH2 0.000 -5.665 -4.756 2.390
DA9 H8 H H 0.000 -5.292 -5.357 1.559
DA9 H8A H H 0.000 -6.561 -4.218 2.076
DA9 S9 S SH1 0.000 -6.066 -5.837 3.790
DA9 HS9 H H 0.000 -6.978 -6.562 3.148
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
DA9 N10 n/a N1 START
DA9 N1 N10 N2 .
DA9 N2 N1 C3 .
DA9 C3 N2 C4 .
DA9 H3 C3 . .
DA9 H3A C3 . .
DA9 C4 C3 N6 .
DA9 O5 C4 . .
DA9 N6 C4 C7 .
DA9 HN6 N6 . .
DA9 C7 N6 C8 .
DA9 H7 C7 . .
DA9 H7A C7 . .
DA9 C8 C7 S9 .
DA9 H8 C8 . .
DA9 H8A C8 . .
DA9 S9 C8 HS9 .
DA9 HS9 S9 . 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
DA9 N2 N1 double 1.240 0.020
DA9 N1 N10 double 1.295 0.020
DA9 C3 N2 single 1.455 0.020
DA9 C4 C3 single 1.510 0.020
DA9 H3 C3 single 1.092 0.020
DA9 H3A C3 single 1.092 0.020
DA9 O5 C4 double 1.220 0.020
DA9 N6 C4 single 1.330 0.020
DA9 C7 N6 single 1.450 0.020
DA9 HN6 N6 single 1.010 0.020
DA9 C8 C7 single 1.524 0.020
DA9 H7 C7 single 1.092 0.020
DA9 H7A C7 single 1.092 0.020
DA9 S9 C8 single 1.810 0.020
DA9 H8 C8 single 1.092 0.020
DA9 H8A C8 single 1.092 0.020
DA9 HS9 S9 single 1.330 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
DA9 N10 N1 N2 120.000 3.000
DA9 N1 N2 C3 120.000 3.000
DA9 N2 C3 H3 109.470 3.000
DA9 N2 C3 H3A 109.470 3.000
DA9 N2 C3 C4 109.500 3.000
DA9 H3 C3 H3A 107.900 3.000
DA9 H3 C3 C4 109.470 3.000
DA9 H3A C3 C4 109.470 3.000
DA9 C3 C4 O5 120.500 3.000
DA9 C3 C4 N6 116.500 3.000
DA9 O5 C4 N6 123.000 3.000
DA9 C4 N6 HN6 120.000 3.000
DA9 C4 N6 C7 121.500 3.000
DA9 HN6 N6 C7 118.500 3.000
DA9 N6 C7 H7 109.470 3.000
DA9 N6 C7 H7A 109.470 3.000
DA9 N6 C7 C8 112.000 3.000
DA9 H7 C7 H7A 107.900 3.000
DA9 H7 C7 C8 109.470 3.000
DA9 H7A C7 C8 109.470 3.000
DA9 C7 C8 H8 109.470 3.000
DA9 C7 C8 H8A 109.470 3.000
DA9 C7 C8 S9 109.470 3.000
DA9 H8 C8 H8A 107.900 3.000
DA9 H8 C8 S9 109.470 3.000
DA9 H8A C8 S9 109.470 3.000
DA9 C8 S9 HS9 96.000 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
DA9 CONST_1 N10 N1 N2 C3 -42.261 0.000 0
DA9 var_1 N1 N2 C3 C4 120.038 20.000 1
DA9 var_2 N2 C3 C4 N6 -179.969 20.000 3
DA9 CONST_2 C3 C4 N6 C7 180.000 0.000 0
DA9 var_3 C4 N6 C7 C8 179.979 20.000 3
DA9 var_4 N6 C7 C8 S9 -179.991 20.000 3
DA9 var_5 C7 C8 S9 HS9 -179.993 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
DA9 plan-1 N1 0.020
DA9 plan-1 N2 0.020
DA9 plan-1 N10 0.020
DA9 plan-1 C3 0.020
DA9 plan-2 C4 0.020
DA9 plan-2 C3 0.020
DA9 plan-2 O5 0.020
DA9 plan-2 N6 0.020
DA9 plan-2 HN6 0.020
DA9 plan-3 N6 0.020
DA9 plan-3 C4 0.020
DA9 plan-3 C7 0.020
DA9 plan-3 HN6 0.020
# ------------------------------------------------------
|
