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
|
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
LT2 LT2 '(3S)-3-hydroxy-2,3-dihydro-1H-indole' non-polymer 19 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LT2
#
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
LT2 OAB O O 0.000 0.000 0.000 0.000
LT2 CAK C CR6 0.000 -1.208 0.097 -0.040
LT2 CAJ C CR6 0.000 -2.086 -1.099 0.165
LT2 OAA O O 0.000 -1.600 -2.193 0.375
LT2 CAD C CR16 0.000 -3.481 -0.938 0.110
LT2 HAD H H 0.000 -4.123 -1.798 0.258
LT2 CAE C CR16 0.000 -1.856 1.398 -0.292
LT2 HAE H H 0.000 -1.255 2.285 -0.445
LT2 CAI C CR6 0.000 -3.197 1.474 -0.330
LT2 CAH C CR6 0.000 -4.043 0.289 -0.127
LT2 NAG N NH1 0.000 -5.373 0.631 -0.214
LT2 HNAG H H 0.000 -6.138 -0.020 -0.108
LT2 CAL C CH1 0.000 -4.119 2.652 -0.563
LT2 HAL H H 0.000 -3.944 3.086 -1.558
LT2 OAC O OH1 0.000 -3.931 3.640 0.451
LT2 HOAC H H 0.000 -4.526 4.385 0.290
LT2 CAF C CH2 0.000 -5.533 2.059 -0.479
LT2 HAFA H H 0.000 -6.069 2.198 -1.421
LT2 HAF H H 0.000 -6.100 2.520 0.332
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
LT2 OAB n/a CAK START
LT2 CAK OAB CAE .
LT2 CAJ CAK CAD .
LT2 OAA CAJ . .
LT2 CAD CAJ HAD .
LT2 HAD CAD . .
LT2 CAE CAK CAI .
LT2 HAE CAE . .
LT2 CAI CAE CAL .
LT2 CAH CAI NAG .
LT2 NAG CAH HNAG .
LT2 HNAG NAG . .
LT2 CAL CAI CAF .
LT2 HAL CAL . .
LT2 OAC CAL HOAC .
LT2 HOAC OAC . .
LT2 CAF CAL HAF .
LT2 HAFA CAF . .
LT2 HAF CAF . END
LT2 CAF NAG . ADD
LT2 CAH CAD . 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
LT2 CAF NAG single 1.450 0.020
LT2 CAF CAL single 1.524 0.020
LT2 HAF CAF single 1.092 0.020
LT2 HAFA CAF single 1.092 0.020
LT2 NAG CAH single 1.350 0.020
LT2 HNAG NAG single 1.010 0.020
LT2 CAH CAD double 1.390 0.020
LT2 CAH CAI single 1.487 0.020
LT2 CAD CAJ single 1.390 0.020
LT2 HAD CAD single 1.083 0.020
LT2 OAA CAJ double 1.250 0.020
LT2 CAJ CAK single 1.487 0.020
LT2 CAK OAB double 1.250 0.020
LT2 CAE CAK single 1.390 0.020
LT2 CAI CAE double 1.390 0.020
LT2 HAE CAE single 1.083 0.020
LT2 CAL CAI single 1.480 0.020
LT2 OAC CAL single 1.432 0.020
LT2 HAL CAL single 1.099 0.020
LT2 HOAC OAC 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
LT2 OAB CAK CAJ 120.000 3.000
LT2 OAB CAK CAE 120.000 3.000
LT2 CAJ CAK CAE 120.000 3.000
LT2 CAK CAJ OAA 120.000 3.000
LT2 CAK CAJ CAD 120.000 3.000
LT2 OAA CAJ CAD 120.000 3.000
LT2 CAJ CAD HAD 120.000 3.000
LT2 CAJ CAD CAH 120.000 3.000
LT2 HAD CAD CAH 120.000 3.000
LT2 CAK CAE HAE 120.000 3.000
LT2 CAK CAE CAI 120.000 3.000
LT2 HAE CAE CAI 120.000 3.000
LT2 CAE CAI CAH 120.000 3.000
LT2 CAE CAI CAL 120.000 3.000
LT2 CAH CAI CAL 120.000 3.000
LT2 CAI CAH NAG 120.000 3.000
LT2 CAI CAH CAD 120.000 3.000
LT2 NAG CAH CAD 120.000 3.000
LT2 CAH NAG HNAG 120.000 3.000
LT2 CAH NAG CAF 120.000 3.000
LT2 HNAG NAG CAF 118.500 3.000
LT2 CAI CAL HAL 109.470 3.000
LT2 CAI CAL OAC 109.470 3.000
LT2 CAI CAL CAF 109.470 3.000
LT2 HAL CAL OAC 109.470 3.000
LT2 HAL CAL CAF 108.340 3.000
LT2 OAC CAL CAF 109.470 3.000
LT2 CAL OAC HOAC 109.470 3.000
LT2 CAL CAF HAFA 109.470 3.000
LT2 CAL CAF HAF 109.470 3.000
LT2 CAL CAF NAG 110.000 3.000
LT2 HAFA CAF HAF 107.900 3.000
LT2 HAFA CAF NAG 109.470 3.000
LT2 HAF CAF NAG 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
LT2 CONST_1 OAB CAK CAJ CAD 180.000 0.000 0
LT2 CONST_2 CAK CAJ CAD CAH 0.000 0.000 0
LT2 CONST_3 OAB CAK CAE CAI 180.000 0.000 0
LT2 CONST_4 CAK CAE CAI CAL 180.000 0.000 0
LT2 CONST_5 CAE CAI CAH NAG 180.000 0.000 0
LT2 CONST_6 CAI CAH CAD CAJ 0.000 0.000 0
LT2 var_1 CAI CAH NAG CAF 0.000 20.000 1
LT2 var_2 CAE CAI CAL CAF 180.000 20.000 1
LT2 var_3 CAI CAL OAC HOAC -179.984 20.000 1
LT2 var_4 CAI CAL CAF NAG 0.000 20.000 3
LT2 var_5 CAL CAF NAG CAH 0.000 20.000 3
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
LT2 chir_01 CAL CAF CAI OAC positiv
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
LT2 plan-1 NAG 0.020
LT2 plan-1 CAF 0.020
LT2 plan-1 CAH 0.020
LT2 plan-1 HNAG 0.020
LT2 plan-2 CAH 0.020
LT2 plan-2 NAG 0.020
LT2 plan-2 CAD 0.020
LT2 plan-2 CAI 0.020
LT2 plan-2 CAJ 0.020
LT2 plan-2 CAK 0.020
LT2 plan-2 CAE 0.020
LT2 plan-2 HAD 0.020
LT2 plan-2 OAA 0.020
LT2 plan-2 OAB 0.020
LT2 plan-2 HAE 0.020
LT2 plan-2 CAL 0.020
LT2 plan-2 HNAG 0.020
# ------------------------------------------------------
|
