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
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
|
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
CLF CLF 'FE(8)-S(7) CLUSTER ' non-polymer 21 15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CLF
#
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
CLF HS4B H H 0.000 0.000 0.000 0.000
CLF S4B S ST 0.000 0.796 0.739 -0.585
CLF FE5 FE FE 0.000 2.640 1.926 -0.067
CLF FE7 FE FE 0.000 0.696 2.671 -1.962
CLF S2B S ST 0.000 2.196 4.078 -0.804
CLF HS2B H H 0.000 2.184 5.214 -0.323
CLF FE8 FE FE 0.000 2.392 0.533 -2.127
CLF S3B S ST 0.000 1.938 2.111 -3.858
CLF HS3B H H 0.000 1.793 2.113 -5.083
CLF FE6 FE FE 0.000 3.513 2.873 -2.278
CLF S1 S S 0.000 4.612 0.959 -1.096
CLF FE4 FE FE 0.000 4.592 0.149 1.154
CLF S4A S ST 0.000 3.249 -1.676 1.341
CLF HS4A H H 0.000 2.180 -1.967 1.883
CLF FE2 FE FE 0.000 4.048 -1.445 -0.775
CLF S3A S ST 0.000 6.684 -0.375 1.748
CLF HS3A H H 0.000 7.551 0.047 2.517
CLF FE1 FE FE 0.000 6.365 -0.570 -0.491
CLF FE3 FE FE 0.000 5.428 -2.370 1.422
CLF S2A S ST 0.000 5.896 -2.815 -0.809
CLF HS2A H H 0.000 6.328 -3.753 -1.484
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
CLF HS4B n/a S4B START
CLF S4B HS4B FE8 .
CLF FE5 S4B . .
CLF FE7 S4B S2B .
CLF S2B FE7 HS2B .
CLF HS2B S2B . .
CLF FE8 S4B S1 .
CLF S3B FE8 FE6 .
CLF HS3B S3B . .
CLF FE6 S3B . .
CLF S1 FE8 FE4 .
CLF FE4 S1 S3A .
CLF S4A FE4 FE2 .
CLF HS4A S4A . .
CLF FE2 S4A . .
CLF S3A FE4 FE3 .
CLF HS3A S3A . .
CLF FE1 S3A . .
CLF FE3 S3A S2A .
CLF S2A FE3 HS2A .
CLF HS2A S2A . END
CLF FE1 S1 . ADD
CLF FE1 S2A . ADD
CLF FE2 S1 . ADD
CLF FE2 S2A . ADD
CLF FE3 S4A . ADD
CLF S1 FE5 . ADD
CLF S1 FE6 . ADD
CLF FE5 S2B . ADD
CLF FE6 S2B . ADD
CLF FE7 S3B . 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
CLF FE1 S1 single 2.300 0.020
CLF FE1 S2A single 2.135 0.020
CLF FE1 S3A single 2.135 0.020
CLF FE2 S1 single 2.300 0.020
CLF FE2 S2A single 2.135 0.020
CLF FE2 S4A single 2.135 0.020
CLF S2A FE3 single 2.135 0.020
CLF FE3 S4A single 2.135 0.020
CLF FE3 S3A single 2.135 0.020
CLF FE4 S1 single 2.300 0.020
CLF S4A FE4 single 2.135 0.020
CLF S3A FE4 single 2.135 0.020
CLF S1 FE5 single 2.300 0.020
CLF S1 FE6 single 2.300 0.020
CLF S1 FE8 single 2.300 0.020
CLF FE5 S2B single 2.135 0.020
CLF FE5 S4B single 2.135 0.020
CLF FE6 S2B single 2.135 0.020
CLF FE6 S3B single 2.135 0.020
CLF S2B FE7 single 2.135 0.020
CLF FE7 S3B single 2.135 0.020
CLF FE7 S4B single 2.135 0.020
CLF S3B FE8 single 2.135 0.020
CLF FE8 S4B single 2.135 0.020
CLF HS2A S2A single 1.234 0.020
CLF HS4A S4A single 1.234 0.020
CLF HS3A S3A single 1.234 0.020
CLF HS2B S2B single 1.234 0.020
CLF HS3B S3B single 1.234 0.020
CLF S4B HS4B single 1.234 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
CLF HS4B S4B FE5 109.500 3.000
CLF HS4B S4B FE7 109.500 3.000
CLF HS4B S4B FE8 109.500 3.000
CLF FE5 S4B FE7 109.500 3.000
CLF FE5 S4B FE8 109.500 3.000
CLF FE7 S4B FE8 109.500 3.000
CLF S4B FE5 S1 90.000 3.000
CLF S4B FE5 S2B 90.000 3.000
CLF S1 FE5 S2B 90.000 3.000
CLF S4B FE7 S2B 90.000 3.000
CLF S4B FE7 S3B 90.000 3.000
CLF S2B FE7 S3B 90.000 3.000
CLF FE7 S2B HS2B 109.500 3.000
CLF FE7 S2B FE5 109.500 3.000
CLF FE7 S2B FE6 109.500 3.000
CLF FE5 S2B FE6 109.500 3.000
CLF HS2B S2B FE5 109.500 3.000
CLF HS2B S2B FE6 109.500 3.000
CLF S4B FE8 S3B 90.000 3.000
CLF S4B FE8 S1 90.000 3.000
CLF S3B FE8 S1 90.000 3.000
CLF FE8 S3B HS3B 109.500 3.000
CLF FE8 S3B FE6 109.500 3.000
CLF FE8 S3B FE7 109.500 3.000
CLF HS3B S3B FE6 109.500 3.000
CLF HS3B S3B FE7 109.500 3.000
CLF FE6 S3B FE7 109.500 3.000
CLF S3B FE6 S1 90.000 3.000
CLF S3B FE6 S2B 90.000 3.000
CLF S1 FE6 S2B 90.000 3.000
CLF FE8 S1 FE4 90.000 3.000
CLF FE8 S1 FE1 90.000 3.000
CLF FE8 S1 FE2 90.000 3.000
CLF FE8 S1 FE5 90.000 3.000
CLF FE8 S1 FE6 90.000 3.000
CLF FE1 S1 FE2 90.000 3.000
CLF FE1 S1 FE5 90.000 3.000
CLF FE2 S1 FE5 90.000 3.000
CLF FE1 S1 FE6 90.000 3.000
CLF FE2 S1 FE6 90.000 3.000
CLF FE5 S1 FE6 90.000 3.000
CLF FE4 S1 FE1 90.000 3.000
CLF FE4 S1 FE2 90.000 3.000
CLF FE4 S1 FE5 90.000 3.000
CLF FE4 S1 FE6 90.000 3.000
CLF S1 FE4 S4A 90.000 3.000
CLF S1 FE4 S3A 90.000 3.000
CLF S4A FE4 S3A 90.000 3.000
CLF FE4 S4A HS4A 109.500 3.000
CLF FE4 S4A FE2 109.500 3.000
CLF FE4 S4A FE3 109.500 3.000
CLF HS4A S4A FE2 109.500 3.000
CLF HS4A S4A FE3 109.500 3.000
CLF FE2 S4A FE3 109.500 3.000
CLF S4A FE2 S1 90.000 3.000
CLF S4A FE2 S2A 90.000 3.000
CLF S1 FE2 S2A 90.000 3.000
CLF FE4 S3A HS3A 109.500 3.000
CLF FE4 S3A FE1 109.500 3.000
CLF FE4 S3A FE3 109.500 3.000
CLF HS3A S3A FE1 109.500 3.000
CLF HS3A S3A FE3 109.500 3.000
CLF FE1 S3A FE3 109.500 3.000
CLF S3A FE1 S1 90.000 3.000
CLF S3A FE1 S2A 90.000 3.000
CLF S1 FE1 S2A 120.000 3.000
CLF S3A FE3 S2A 90.000 3.000
CLF S3A FE3 S4A 90.000 3.000
CLF S2A FE3 S4A 90.000 3.000
CLF FE3 S2A HS2A 109.500 3.000
CLF FE3 S2A FE1 109.500 3.000
CLF FE3 S2A FE2 109.500 3.000
CLF FE1 S2A FE2 109.500 3.000
CLF HS2A S2A FE1 109.500 3.000
CLF HS2A S2A FE2 109.500 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
CLF var_1 HS4B S4B FE5 S1 175.000 20.000 1
CLF var_2 S4B FE5 S2B FE7 -19.444 20.000 1
CLF var_3 FE5 S4B FE7 S2B 0.000 20.000 1
CLF var_4 FE8 S3B FE7 S4B 0.000 20.000 1
CLF var_5 FE5 S2B FE7 S4B 0.000 20.000 1
CLF var_6 HS4B S4B FE8 S1 175.000 20.000 1
CLF var_7 S4B FE8 S3B FE6 97.014 20.000 1
CLF var_8 FE8 S3B FE6 S1 22.933 20.000 1
CLF var_9 S3B FE6 S2B FE7 19.261 20.000 1
CLF var_10 S4B FE8 S1 FE4 34.332 20.000 1
CLF var_11 FE8 S1 FE5 S4B 24.527 20.000 1
CLF var_12 FE8 S1 FE6 S3B -22.680 20.000 1
CLF var_13 FE8 S1 FE4 S3A 153.477 20.000 1
CLF var_14 S1 FE4 S4A FE2 25.801 20.000 1
CLF var_15 FE4 S4A FE2 S1 -24.164 20.000 1
CLF var_16 S4A FE2 S1 FE8 -99.443 20.000 1
CLF var_17 S4A FE2 S2A FE3 -19.425 20.000 1
CLF var_18 S1 FE4 S3A FE3 -107.385 20.000 1
CLF var_19 FE4 S3A FE1 S1 0.000 20.000 1
CLF var_20 FE4 S1 FE1 S3A 0.000 20.000 1
CLF var_21 FE3 S2A FE1 S3A 0.000 20.000 1
CLF var_22 FE1 S3A FE3 S2A 0.000 20.000 1
CLF var_23 FE4 S4A FE3 S3A 0.000 20.000 1
CLF var_24 FE1 S2A FE3 S3A 0.000 20.000 1
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
_chem_comp_chir.atom_id_4
_chem_comp_chir.atom_id_5
_chem_comp_chir.atom_id_6
_chem_comp_chir.atom_id_7
_chem_comp_chir.atom_id_8
CLF chir_01 S1 FE1 FE2 FE4 negativ
. . . . .
CLF chir_02 S2A FE1 FE2 FE3 positiv
. . . . .
CLF chir_03 S4A FE2 FE3 FE4 negativ
. . . . .
CLF chir_04 S3A FE1 FE3 FE4 positiv
. . . . .
CLF chir_05 S2B FE5 FE6 FE7 negativ
. . . . .
CLF chir_06 S3B FE6 FE7 FE8 positiv
. . . . .
CLF chir_07 S4B FE5 FE7 FE8 negativ
. . . . .
CLF chir_08 FE1 S3A . S1 cross3
S2A . . . .
CLF chir_09 FE2 S4A S1 S2A both
. . . . .
CLF chir_10 FE3 S3A . S2A cross4
S4A . . . .
CLF chir_11 FE4 S1 S4A S3A both
. . . . .
CLF chir_12 FE5 S4B S1 S2B both
. . . . .
CLF chir_13 FE7 S4B . S2B cross4
S3B . . . .
CLF chir_14 FE8 S4B S3B S1 both
. . . . .
# ------------------------------------------------------
|
