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
|
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
M1A M1A '6-AMINO-1-METHYLPURINE ' non-polymer 19 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_M1A
#
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
M1A N6 N NH2 0.000 0.000 0.000 0.000
M1A HN61 H H 0.000 0.054 -1.014 -0.001
M1A HN62 H H 0.000 0.861 0.538 -0.001
M1A C6 C CR6 0.000 -1.228 0.639 0.003
M1A N1 N NR6 1.000 -1.305 1.965 0.008
M1A CN1 C CH3 0.000 -0.073 2.757 0.013
M1A H13 H H 0.000 0.693 2.221 -0.484
M1A H12 H H 0.000 -0.242 3.675 -0.487
M1A H11 H H 0.000 0.220 2.947 1.012
M1A C2 C CR16 0.000 -2.473 2.583 0.004
M1A H2 H H 0.000 -2.490 3.666 0.003
M1A N3 N NRD6 0.000 -3.617 1.931 0.000
M1A C4 C CR56 0.000 -3.639 0.603 -0.001
M1A N9 N NR15 0.000 -4.627 -0.349 -0.005
M1A HN9 H H 0.000 -5.652 -0.173 -0.009
M1A C5 C CR56 0.000 -2.423 -0.102 0.004
M1A N7 N NRD5 0.000 -2.726 -1.422 0.003
M1A C8 C CR15 0.000 -4.019 -1.570 -0.003
M1A H8 H H 0.000 -4.536 -2.522 -0.005
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
M1A N6 n/a C6 START
M1A HN61 N6 . .
M1A HN62 N6 . .
M1A C6 N6 N1 .
M1A N1 C6 C2 .
M1A CN1 N1 H11 .
M1A H13 CN1 . .
M1A H12 CN1 . .
M1A H11 CN1 . .
M1A C2 N1 N3 .
M1A H2 C2 . .
M1A N3 C2 C4 .
M1A C4 N3 C5 .
M1A N9 C4 HN9 .
M1A HN9 N9 . .
M1A C5 C4 N7 .
M1A N7 C5 C8 .
M1A C8 N7 H8 .
M1A H8 C8 . END
M1A N9 C8 . ADD
M1A C5 C6 . 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
M1A N9 C8 single 1.350 0.020
M1A N9 C4 single 1.340 0.020
M1A HN9 N9 single 1.040 0.020
M1A C8 N7 double 1.350 0.020
M1A H8 C8 single 1.083 0.020
M1A N7 C5 single 1.350 0.020
M1A C5 C6 single 1.490 0.020
M1A C5 C4 double 1.490 0.020
M1A C6 N6 single 1.355 0.020
M1A N1 C6 double 1.337 0.020
M1A HN61 N6 single 1.010 0.020
M1A HN62 N6 single 1.010 0.020
M1A C2 N1 single 1.337 0.020
M1A CN1 N1 single 1.465 0.020
M1A N3 C2 double 1.337 0.020
M1A H2 C2 single 1.083 0.020
M1A C4 N3 single 1.355 0.020
M1A H11 CN1 single 1.059 0.020
M1A H12 CN1 single 1.059 0.020
M1A H13 CN1 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
M1A HN61 N6 HN62 120.000 3.000
M1A HN61 N6 C6 120.000 3.000
M1A HN62 N6 C6 120.000 3.000
M1A N6 C6 N1 120.000 3.000
M1A N6 C6 C5 120.000 3.000
M1A N1 C6 C5 120.000 3.000
M1A C6 N1 CN1 120.000 3.000
M1A C6 N1 C2 120.000 3.000
M1A CN1 N1 C2 120.000 3.000
M1A N1 CN1 H13 109.470 3.000
M1A N1 CN1 H12 109.470 3.000
M1A N1 CN1 H11 109.470 3.000
M1A H13 CN1 H12 109.470 3.000
M1A H13 CN1 H11 109.470 3.000
M1A H12 CN1 H11 109.470 3.000
M1A N1 C2 H2 120.000 3.000
M1A N1 C2 N3 120.000 3.000
M1A H2 C2 N3 120.000 3.000
M1A C2 N3 C4 120.000 3.000
M1A N3 C4 N9 132.000 3.000
M1A N3 C4 C5 120.000 3.000
M1A N9 C4 C5 108.000 3.000
M1A C4 N9 HN9 126.000 3.000
M1A C4 N9 C8 108.000 3.000
M1A HN9 N9 C8 126.000 3.000
M1A C4 C5 N7 108.000 3.000
M1A C4 C5 C6 120.000 3.000
M1A N7 C5 C6 132.000 3.000
M1A C5 N7 C8 108.000 3.000
M1A N7 C8 H8 126.000 3.000
M1A N7 C8 N9 108.000 3.000
M1A H8 C8 N9 126.000 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
M1A CONST_1 HN62 N6 C6 N1 -0.161 0.000 0
M1A CONST_2 N6 C6 N1 C2 180.000 0.000 0
M1A var_1 C6 N1 CN1 H11 -90.215 20.000 1
M1A CONST_3 C6 N1 C2 N3 0.000 0.000 0
M1A CONST_4 N1 C2 N3 C4 0.000 0.000 0
M1A CONST_5 C2 N3 C4 C5 0.000 0.000 0
M1A CONST_6 N3 C4 N9 C8 180.000 0.000 0
M1A CONST_7 C4 N9 C8 N7 0.000 0.000 0
M1A CONST_8 N3 C4 C5 N7 180.000 0.000 0
M1A CONST_9 C4 C5 C6 N6 180.000 0.000 0
M1A CONST_10 C4 C5 N7 C8 0.000 0.000 0
M1A CONST_11 C5 N7 C8 N9 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
M1A plan-1 N9 0.020
M1A plan-1 C8 0.020
M1A plan-1 C4 0.020
M1A plan-1 HN9 0.020
M1A plan-1 N7 0.020
M1A plan-1 H8 0.020
M1A plan-1 C5 0.020
M1A plan-1 C6 0.020
M1A plan-1 N1 0.020
M1A plan-1 C2 0.020
M1A plan-1 N3 0.020
M1A plan-1 N6 0.020
M1A plan-1 CN1 0.020
M1A plan-1 H2 0.020
M1A plan-1 HN61 0.020
M1A plan-1 HN62 0.020
M1A plan-2 N6 0.020
M1A plan-2 C6 0.020
M1A plan-2 HN61 0.020
M1A plan-2 HN62 0.020
# ------------------------------------------------------
|
