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
|
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
ISC ISC 'ISOCHORISMATE ' non-polymer 24 16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ISC
#
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
ISC "O2'" O OC -0.500 0.000 0.000 0.000
ISC "C1'" C C 0.000 -1.026 0.569 -0.433
ISC "O1'" O OC -0.500 -1.423 1.630 0.099
ISC "C2'" C C 0.000 -1.767 -0.008 -1.567
ISC "C3'" C C2 0.000 -1.343 -1.139 -2.134
ISC "H3'2" H H 0.000 -1.833 -1.522 -3.017
ISC "H3'1" H H 0.000 -0.508 -1.680 -1.714
ISC "O3'" O O2 0.000 -2.881 0.611 -2.037
ISC C3 C C 0.000 -3.837 0.470 -1.089
ISC C2 C CH1 0.000 -5.159 1.172 -1.245
ISC H2 H H 0.000 -5.130 2.130 -0.707
ISC O3 O OH1 0.000 -5.408 1.413 -2.632
ISC HO3 H H 0.000 -4.702 1.965 -2.994
ISC C4 C C1 0.000 -3.603 -0.289 -0.014
ISC H4 H H 0.000 -2.656 -0.787 0.101
ISC C5 C C1 0.000 -4.646 -0.440 1.009
ISC H5 H H 0.000 -4.385 -0.774 1.999
ISC C6 C C1 0.000 -5.911 -0.163 0.710
ISC H6 H H 0.000 -6.676 -0.273 1.461
ISC C1 C CH1 0.000 -6.278 0.303 -0.673
ISC H1 H H 0.000 -7.207 0.888 -0.627
ISC C C C 0.000 -6.486 -0.895 -1.562
ISC O2 O OC -0.500 -7.361 -1.743 -1.278
ISC O1 O OC -0.500 -5.784 -1.042 -2.587
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
ISC "O2'" n/a "C1'" START
ISC "C1'" "O2'" "C2'" .
ISC "O1'" "C1'" . .
ISC "C2'" "C1'" "O3'" .
ISC "C3'" "C2'" "H3'1" .
ISC "H3'2" "C3'" . .
ISC "H3'1" "C3'" . .
ISC "O3'" "C2'" C3 .
ISC C3 "O3'" C4 .
ISC C2 C3 O3 .
ISC H2 C2 . .
ISC O3 C2 HO3 .
ISC HO3 O3 . .
ISC C4 C3 C5 .
ISC H4 C4 . .
ISC C5 C4 C6 .
ISC H5 C5 . .
ISC C6 C5 C1 .
ISC H6 C6 . .
ISC C1 C6 C .
ISC H1 C1 . .
ISC C C1 O1 .
ISC O2 C . .
ISC O1 C . END
ISC C1 C2 . 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
ISC C1 C2 single 1.524 0.020
ISC C1 C6 single 1.510 0.020
ISC C C1 single 1.500 0.020
ISC H1 C1 single 1.099 0.020
ISC O3 C2 single 1.432 0.020
ISC C2 C3 single 1.500 0.020
ISC H2 C2 single 1.099 0.020
ISC HO3 O3 single 0.967 0.020
ISC C4 C3 double 1.340 0.020
ISC C3 "O3'" single 1.454 0.020
ISC C5 C4 single 1.460 0.020
ISC H4 C4 single 1.077 0.020
ISC C6 C5 double 1.330 0.020
ISC H5 C5 single 1.077 0.020
ISC H6 C6 single 1.077 0.020
ISC O2 C deloc 1.250 0.020
ISC O1 C deloc 1.250 0.020
ISC "O1'" "C1'" deloc 1.250 0.020
ISC "C1'" "O2'" deloc 1.250 0.020
ISC "C2'" "C1'" single 1.460 0.020
ISC "O3'" "C2'" single 1.454 0.020
ISC "C3'" "C2'" double 1.320 0.020
ISC "H3'1" "C3'" single 1.077 0.020
ISC "H3'2" "C3'" single 1.077 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
ISC "O2'" "C1'" "O1'" 123.000 3.000
ISC "O2'" "C1'" "C2'" 120.000 3.000
ISC "O1'" "C1'" "C2'" 120.000 3.000
ISC "C1'" "C2'" "C3'" 120.000 3.000
ISC "C1'" "C2'" "O3'" 120.000 3.000
ISC "C3'" "C2'" "O3'" 120.000 3.000
ISC "C2'" "C3'" "H3'2" 120.000 3.000
ISC "C2'" "C3'" "H3'1" 120.000 3.000
ISC "H3'2" "C3'" "H3'1" 120.000 3.000
ISC "C2'" "O3'" C3 111.800 3.000
ISC "O3'" C3 C2 120.000 3.000
ISC "O3'" C3 C4 120.000 3.000
ISC C2 C3 C4 120.000 3.000
ISC C3 C2 H2 108.810 3.000
ISC C3 C2 O3 109.470 3.000
ISC C3 C2 C1 109.470 3.000
ISC H2 C2 O3 109.470 3.000
ISC H2 C2 C1 108.340 3.000
ISC O3 C2 C1 109.470 3.000
ISC C2 O3 HO3 109.470 3.000
ISC C3 C4 H4 120.000 3.000
ISC C3 C4 C5 120.000 3.000
ISC H4 C4 C5 120.000 3.000
ISC C4 C5 H5 120.000 3.000
ISC C4 C5 C6 120.000 3.000
ISC H5 C5 C6 120.000 3.000
ISC C5 C6 H6 120.000 3.000
ISC C5 C6 C1 120.000 3.000
ISC H6 C6 C1 120.000 3.000
ISC C6 C1 H1 108.810 3.000
ISC C6 C1 C 109.470 3.000
ISC C6 C1 C2 109.470 3.000
ISC H1 C1 C 108.810 3.000
ISC H1 C1 C2 108.340 3.000
ISC C C1 C2 109.470 3.000
ISC C1 C O2 118.500 3.000
ISC C1 C O1 118.500 3.000
ISC O2 C O1 123.000 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
ISC var_1 "O2'" "C1'" "C2'" "O3'" -179.966 20.000 1
ISC CONST_1 "C1'" "C2'" "C3'" "H3'1" 5.170 0.000 0
ISC var_2 "C1'" "C2'" "O3'" C3 -69.650 20.000 1
ISC var_3 "C2'" "O3'" C3 C4 -6.124 20.000 1
ISC var_4 "O3'" C3 C2 O3 30.000 20.000 3
ISC var_5 C3 C2 O3 HO3 -59.881 20.000 1
ISC var_6 "O3'" C3 C4 C5 180.000 20.000 1
ISC var_7 C3 C4 C5 C6 30.000 20.000 1
ISC var_8 C4 C5 C6 C1 0.000 20.000 1
ISC var_9 C5 C6 C1 C 90.000 20.000 1
ISC var_10 C6 C1 C2 C3 60.000 20.000 3
ISC var_11 C6 C1 C O1 -120.499 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
ISC chir_01 C1 C2 C6 C positiv
ISC chir_02 C2 C1 O3 C3 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
ISC plan-1 C3 0.020
ISC plan-1 C2 0.020
ISC plan-1 C4 0.020
ISC plan-1 "O3'" 0.020
ISC plan-1 H4 0.020
ISC plan-2 C4 0.020
ISC plan-2 C3 0.020
ISC plan-2 C5 0.020
ISC plan-2 H4 0.020
ISC plan-2 H5 0.020
ISC plan-3 C5 0.020
ISC plan-3 C4 0.020
ISC plan-3 C6 0.020
ISC plan-3 H5 0.020
ISC plan-3 H4 0.020
ISC plan-3 H6 0.020
ISC plan-4 C6 0.020
ISC plan-4 C1 0.020
ISC plan-4 C5 0.020
ISC plan-4 H6 0.020
ISC plan-4 H5 0.020
ISC plan-5 C 0.020
ISC plan-5 C1 0.020
ISC plan-5 O2 0.020
ISC plan-5 O1 0.020
ISC plan-6 "C1'" 0.020
ISC plan-6 "O1'" 0.020
ISC plan-6 "O2'" 0.020
ISC plan-6 "C2'" 0.020
ISC plan-7 "C2'" 0.020
ISC plan-7 "C1'" 0.020
ISC plan-7 "O3'" 0.020
ISC plan-7 "C3'" 0.020
ISC plan-7 "H3'1" 0.020
ISC plan-7 "H3'2" 0.020
# ------------------------------------------------------
|
