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
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
|
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
2T4 2T4 '{[(2-amino-8H-indeno[1,2-d][1,3]thia' non-polymer 30 19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2T4
#
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
2T4 O19 O O 0.000 0.000 0.000 0.000
2T4 P16 P P 0.000 -0.381 -1.259 -0.676
2T4 O17 O OH1 0.000 -0.684 -2.391 0.428
2T4 HO17 H H 0.000 -0.948 -3.279 0.151
2T4 O18 O OH1 0.000 0.826 -1.745 -1.625
2T4 HO18 H H 0.000 1.694 -1.938 -1.243
2T4 C15 C CH2 0.000 -1.872 -0.980 -1.686
2T4 H15 H H 0.000 -2.152 -1.910 -2.185
2T4 H15A H H 0.000 -1.665 -0.213 -2.435
2T4 O14 O O2 0.000 -2.944 -0.548 -0.844
2T4 C1 C CR6 0.000 -2.898 0.733 -0.394
2T4 C6 C CR56 0.000 -3.915 1.227 0.430
2T4 C9 C CR55 0.000 -5.146 0.567 0.965
2T4 N12 N NRD5 0.000 -5.733 -0.648 0.889
2T4 C11 C CR5 0.000 -6.842 -0.820 1.524
2T4 N13 N NH2 0.000 -7.574 -1.996 1.555
2T4 HN1A H H 0.000 -7.252 -2.817 1.052
2T4 HN13 H H 0.000 -8.441 -2.051 2.081
2T4 S10 S S2 0.000 -7.281 0.671 2.349
2T4 C8 C CR55 0.000 -5.830 1.448 1.719
2T4 C7 C CH2 0.000 -5.080 2.764 1.729
2T4 H7 H H 0.000 -4.775 3.039 2.741
2T4 H7A H H 0.000 -5.682 3.567 1.301
2T4 C5 C CR56 0.000 -3.858 2.540 0.877
2T4 C4 C CR16 0.000 -2.808 3.356 0.513
2T4 H4 H H 0.000 -2.770 4.380 0.864
2T4 C3 C CR16 0.000 -1.802 2.866 -0.303
2T4 H3 H H 0.000 -0.977 3.508 -0.587
2T4 C2 C CR16 0.000 -1.847 1.560 -0.755
2T4 H2 H H 0.000 -1.057 1.182 -1.393
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
2T4 O19 n/a P16 START
2T4 P16 O19 C15 .
2T4 O17 P16 HO17 .
2T4 HO17 O17 . .
2T4 O18 P16 HO18 .
2T4 HO18 O18 . .
2T4 C15 P16 O14 .
2T4 H15 C15 . .
2T4 H15A C15 . .
2T4 O14 C15 C1 .
2T4 C1 O14 C6 .
2T4 C6 C1 C9 .
2T4 C9 C6 N12 .
2T4 N12 C9 C11 .
2T4 C11 N12 S10 .
2T4 N13 C11 HN13 .
2T4 HN1A N13 . .
2T4 HN13 N13 . .
2T4 S10 C11 C8 .
2T4 C8 S10 C7 .
2T4 C7 C8 C5 .
2T4 H7 C7 . .
2T4 H7A C7 . .
2T4 C5 C7 C4 .
2T4 C4 C5 C3 .
2T4 H4 C4 . .
2T4 C3 C4 C2 .
2T4 H3 C3 . .
2T4 C2 C3 H2 .
2T4 H2 C2 . END
2T4 C1 C2 . ADD
2T4 C5 C6 . ADD
2T4 C8 C9 . 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
2T4 C1 C2 double 1.390 0.020
2T4 C6 C1 single 1.490 0.020
2T4 C1 O14 single 1.370 0.020
2T4 C2 C3 single 1.390 0.020
2T4 C3 C4 double 1.390 0.020
2T4 C4 C5 single 1.390 0.020
2T4 C5 C6 double 1.490 0.020
2T4 C5 C7 single 1.457 0.020
2T4 C9 C6 single 1.390 0.020
2T4 C7 C8 single 1.457 0.020
2T4 C8 C9 double 1.390 0.020
2T4 C8 S10 single 1.695 0.020
2T4 N12 C9 single 1.397 0.020
2T4 S10 C11 single 1.745 0.020
2T4 C11 N12 double 1.350 0.020
2T4 N13 C11 single 1.355 0.020
2T4 O14 C15 single 1.426 0.020
2T4 C15 P16 single 1.812 0.020
2T4 O17 P16 single 1.610 0.020
2T4 O18 P16 single 1.610 0.020
2T4 P16 O19 double 1.480 0.020
2T4 H2 C2 single 1.083 0.020
2T4 H3 C3 single 1.083 0.020
2T4 H4 C4 single 1.083 0.020
2T4 H7 C7 single 1.092 0.020
2T4 H7A C7 single 1.092 0.020
2T4 HN13 N13 single 1.010 0.020
2T4 HN1A N13 single 1.010 0.020
2T4 H15 C15 single 1.092 0.020
2T4 H15A C15 single 1.092 0.020
2T4 HO17 O17 single 0.967 0.020
2T4 HO18 O18 single 0.967 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
2T4 O19 P16 O17 109.500 3.000
2T4 O19 P16 O18 109.500 3.000
2T4 O19 P16 C15 109.500 3.000
2T4 O17 P16 O18 109.500 3.000
2T4 O17 P16 C15 109.500 3.000
2T4 O18 P16 C15 109.500 3.000
2T4 P16 O17 HO17 120.000 3.000
2T4 P16 O18 HO18 120.000 3.000
2T4 P16 C15 H15 109.500 3.000
2T4 P16 C15 H15A 109.500 3.000
2T4 P16 C15 O14 109.500 3.000
2T4 H15 C15 H15A 107.900 3.000
2T4 H15 C15 O14 109.470 3.000
2T4 H15A C15 O14 109.470 3.000
2T4 C15 O14 C1 120.000 3.000
2T4 O14 C1 C6 120.000 3.000
2T4 O14 C1 C2 120.000 3.000
2T4 C6 C1 C2 120.000 3.000
2T4 C1 C6 C9 120.000 3.000
2T4 C1 C6 C5 120.000 3.000
2T4 C9 C6 C5 120.000 3.000
2T4 C6 C9 N12 108.000 3.000
2T4 C6 C9 C8 108.000 3.000
2T4 N12 C9 C8 108.000 3.000
2T4 C9 N12 C11 108.000 3.000
2T4 N12 C11 N13 108.000 3.000
2T4 N12 C11 S10 108.000 3.000
2T4 N13 C11 S10 108.000 3.000
2T4 C11 N13 HN1A 120.000 3.000
2T4 C11 N13 HN13 120.000 3.000
2T4 HN1A N13 HN13 120.000 3.000
2T4 C11 S10 C8 90.046 3.000
2T4 S10 C8 C7 108.000 3.000
2T4 S10 C8 C9 108.000 3.000
2T4 C7 C8 C9 108.000 3.000
2T4 C8 C7 H7 109.500 3.000
2T4 C8 C7 H7A 109.500 3.000
2T4 C8 C7 C5 109.500 3.000
2T4 H7 C7 H7A 107.900 3.000
2T4 H7 C7 C5 109.500 3.000
2T4 H7A C7 C5 109.500 3.000
2T4 C7 C5 C4 120.000 3.000
2T4 C7 C5 C6 120.000 3.000
2T4 C4 C5 C6 120.000 3.000
2T4 C5 C4 H4 120.000 3.000
2T4 C5 C4 C3 120.000 3.000
2T4 H4 C4 C3 120.000 3.000
2T4 C4 C3 H3 120.000 3.000
2T4 C4 C3 C2 120.000 3.000
2T4 H3 C3 C2 120.000 3.000
2T4 C3 C2 H2 120.000 3.000
2T4 C3 C2 C1 120.000 3.000
2T4 H2 C2 C1 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
2T4 var_1 O19 P16 O17 HO17 179.989 20.000 1
2T4 var_2 O19 P16 O18 HO18 59.996 20.000 1
2T4 var_3 O19 P16 C15 O14 -59.988 20.000 1
2T4 var_4 P16 C15 O14 C1 74.961 20.000 1
2T4 var_5 C15 O14 C1 C6 179.761 20.000 1
2T4 CONST_1 O14 C1 C2 C3 180.000 0.000 0
2T4 CONST_2 O14 C1 C6 C9 0.000 0.000 0
2T4 CONST_3 C1 C6 C9 N12 0.000 0.000 0
2T4 CONST_4 C6 C9 N12 C11 180.000 0.000 0
2T4 CONST_5 C9 N12 C11 S10 0.000 0.000 0
2T4 CONST_6 N12 C11 N13 HN13 179.952 0.000 0
2T4 CONST_7 N12 C11 S10 C8 0.000 0.000 0
2T4 CONST_8 C11 S10 C8 C7 180.000 0.000 0
2T4 CONST_9 S10 C8 C9 C6 180.000 0.000 0
2T4 CONST_10 S10 C8 C7 C5 180.000 0.000 0
2T4 CONST_11 C8 C7 C5 C4 180.000 0.000 0
2T4 CONST_12 C7 C5 C6 C1 180.000 0.000 0
2T4 CONST_13 C7 C5 C4 C3 180.000 0.000 0
2T4 CONST_14 C5 C4 C3 C2 0.000 0.000 0
2T4 CONST_15 C4 C3 C2 C1 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
2T4 plan-1 C1 0.020
2T4 plan-1 C2 0.020
2T4 plan-1 C6 0.020
2T4 plan-1 O14 0.020
2T4 plan-1 C3 0.020
2T4 plan-1 C4 0.020
2T4 plan-1 H2 0.020
2T4 plan-1 H3 0.020
2T4 plan-1 C5 0.020
2T4 plan-1 H4 0.020
2T4 plan-1 C7 0.020
2T4 plan-1 C9 0.020
2T4 plan-1 C8 0.020
2T4 plan-1 N12 0.020
2T4 plan-1 C11 0.020
2T4 plan-1 S10 0.020
2T4 plan-1 N13 0.020
2T4 plan-1 HN1A 0.020
2T4 plan-1 HN13 0.020
2T4 plan-2 N13 0.020
2T4 plan-2 C11 0.020
2T4 plan-2 HN13 0.020
2T4 plan-2 HN1A 0.020
# ------------------------------------------------------
|
