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|
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
COF COF 'TRIFLUOROACETONYL COENZYME A ' non-polymer 88 55 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_COF
#
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
COF F3I F F 0.000 0.000 0.000 0.000
COF C3I C CT 0.000 -0.755 0.818 0.847
COF F1I F F 0.000 0.074 1.788 1.420
COF F2I F F 0.000 -1.331 0.039 1.857
COF C2I C C 0.000 -1.845 1.492 0.052
COF O1I O O 0.000 -1.890 2.698 -0.006
COF C1I C CH2 0.000 -2.875 0.663 -0.669
COF HI11 H H 0.000 -3.416 0.047 0.053
COF HI12 H H 0.000 -2.379 0.017 -1.396
COF S1P S S2 0.000 -4.040 1.758 -1.526
COF C2P C CH2 0.000 -5.133 0.525 -2.283
COF H21 H H 0.000 -5.590 -0.086 -1.501
COF H22 H H 0.000 -4.552 -0.115 -2.950
COF C3P C CH2 0.000 -6.228 1.236 -3.081
COF H31 H H 0.000 -5.770 1.847 -3.862
COF H32 H H 0.000 -6.807 1.876 -2.412
COF N4P N NH1 0.000 -7.111 0.240 -3.692
COF HN4 H H 0.000 -6.937 -0.744 -3.548
COF C5P C C 0.000 -8.154 0.636 -4.448
COF O5P O O 0.000 -8.361 1.818 -4.622
COF C6P C CH2 0.000 -9.062 -0.388 -5.077
COF H61 H H 0.000 -9.518 -0.998 -4.295
COF H62 H H 0.000 -8.480 -1.028 -5.744
COF C7P C CH2 0.000 -10.157 0.321 -5.876
COF H71 H H 0.000 -9.698 0.932 -6.657
COF H72 H H 0.000 -10.736 0.963 -5.208
COF N8P N NH1 0.000 -11.040 -0.673 -6.487
COF HN8 H H 0.000 -10.869 -1.658 -6.342
COF C9P C C 0.000 -12.083 -0.276 -7.243
COF O9P O O 0.000 -12.330 0.904 -7.362
COF CAP C CH1 0.000 -12.941 -1.300 -7.939
COF H10 H H 0.000 -12.300 -2.011 -8.479
COF OAP O OH1 0.000 -13.809 -0.643 -8.866
COF HO1 H H 0.000 -14.373 -0.018 -8.391
COF CBP C CT 0.000 -13.779 -2.053 -6.904
COF CDP C CH3 0.000 -12.855 -2.874 -6.002
COF H133 H H 0.000 -13.437 -3.488 -5.364
COF H132 H H 0.000 -12.227 -3.483 -6.599
COF H131 H H 0.000 -12.261 -2.222 -5.416
COF CEP C CH3 0.000 -14.756 -2.988 -7.620
COF H143 H H 0.000 -14.214 -3.723 -8.155
COF H142 H H 0.000 -15.381 -3.460 -6.907
COF H141 H H 0.000 -15.352 -2.428 -8.294
COF CCP C CH2 0.000 -14.563 -1.051 -6.054
COF H121 H H 0.000 -15.221 -0.464 -6.699
COF H122 H H 0.000 -13.865 -0.383 -5.545
COF O6A O O2 0.000 -15.343 -1.753 -5.087
COF P2A P P 0.000 -16.137 -0.643 -4.233
COF O4A O OP -0.500 -17.006 0.147 -5.138
COF O5A O OP -0.500 -15.164 0.258 -3.569
COF O3A O O2 0.000 -17.043 -1.370 -3.118
COF P1A P P 0.000 -17.804 -0.206 -2.307
COF O1A O OP -0.500 -16.805 0.688 -1.672
COF O2A O OP -0.500 -18.648 0.577 -3.242
COF O5B O O2 0.000 -18.733 -0.865 -1.169
COF C5B C CH2 0.000 -19.378 0.211 -0.488
COF H51A H H 0.000 -19.979 0.783 -1.199
COF H52A H H 0.000 -18.623 0.864 -0.044
COF C4B C CH1 0.000 -20.282 -0.348 0.612
COF H4B H H 0.000 -21.036 -1.015 0.173
COF C3B C CH1 0.000 -20.976 0.806 1.358
COF H3B H H 0.000 -20.633 1.775 0.971
COF O3B O O2 0.000 -22.398 0.699 1.248
COF P3B P P 0.000 -22.919 2.084 0.615
COF O9A O OP -0.666 -22.536 3.231 1.524
COF O8A O OP -0.666 -24.425 2.037 0.470
COF O7A O OP -0.666 -22.288 2.287 -0.745
COF C2B C CH1 0.000 -20.532 0.623 2.834
COF H2B H H 0.000 -19.680 1.275 3.071
COF O2B O OH1 0.000 -21.621 0.861 3.727
COF HO2A H H 0.000 -21.348 0.652 4.630
COF O4B O O2 0.000 -19.492 -1.069 1.573
COF C1B C CH1 0.000 -20.111 -0.869 2.862
COF H1B H H 0.000 -20.992 -1.517 2.973
COF N9A N NR5 0.000 -19.150 -1.116 3.940
COF C4A C CR56 0.000 -19.446 -1.551 5.207
COF N3A N NRD6 0.000 -20.562 -1.882 5.849
COF C2A C CR16 0.000 -20.521 -2.284 7.102
COF H2A H H 0.000 -21.449 -2.543 7.597
COF C8A C CR15 0.000 -17.799 -0.950 3.869
COF H8A H H 0.000 -17.260 -0.610 2.994
COF N7A N NRD5 0.000 -17.253 -1.261 5.010
COF C5A C CR56 0.000 -18.217 -1.646 5.881
COF C6A C CR6 0.000 -18.225 -2.079 7.218
COF N1A N NRD6 0.000 -19.391 -2.383 7.778
COF N6A N NH2 0.000 -17.045 -2.185 7.934
COF H62A H H 0.000 -16.156 -1.952 7.502
COF H61A H H 0.000 -17.054 -2.499 8.900
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
COF F3I n/a C3I START
COF C3I F3I C2I .
COF F1I C3I . .
COF F2I C3I . .
COF C2I C3I C1I .
COF O1I C2I . .
COF C1I C2I S1P .
COF HI11 C1I . .
COF HI12 C1I . .
COF S1P C1I C2P .
COF C2P S1P C3P .
COF H21 C2P . .
COF H22 C2P . .
COF C3P C2P N4P .
COF H31 C3P . .
COF H32 C3P . .
COF N4P C3P C5P .
COF HN4 N4P . .
COF C5P N4P C6P .
COF O5P C5P . .
COF C6P C5P C7P .
COF H61 C6P . .
COF H62 C6P . .
COF C7P C6P N8P .
COF H71 C7P . .
COF H72 C7P . .
COF N8P C7P C9P .
COF HN8 N8P . .
COF C9P N8P CAP .
COF O9P C9P . .
COF CAP C9P CBP .
COF H10 CAP . .
COF OAP CAP HO1 .
COF HO1 OAP . .
COF CBP CAP CCP .
COF CDP CBP H131 .
COF H133 CDP . .
COF H132 CDP . .
COF H131 CDP . .
COF CEP CBP H141 .
COF H143 CEP . .
COF H142 CEP . .
COF H141 CEP . .
COF CCP CBP O6A .
COF H121 CCP . .
COF H122 CCP . .
COF O6A CCP P2A .
COF P2A O6A O3A .
COF O4A P2A . .
COF O5A P2A . .
COF O3A P2A P1A .
COF P1A O3A O5B .
COF O1A P1A . .
COF O2A P1A . .
COF O5B P1A C5B .
COF C5B O5B C4B .
COF H51A C5B . .
COF H52A C5B . .
COF C4B C5B O4B .
COF H4B C4B . .
COF C3B C4B C2B .
COF H3B C3B . .
COF O3B C3B P3B .
COF P3B O3B O7A .
COF O9A P3B . .
COF O8A P3B . .
COF O7A P3B . .
COF C2B C3B O2B .
COF H2B C2B . .
COF O2B C2B HO2A .
COF HO2A O2B . .
COF O4B C4B C1B .
COF C1B O4B N9A .
COF H1B C1B . .
COF N9A C1B C8A .
COF C4A N9A N3A .
COF N3A C4A C2A .
COF C2A N3A H2A .
COF H2A C2A . .
COF C8A N9A N7A .
COF H8A C8A . .
COF N7A C8A C5A .
COF C5A N7A C6A .
COF C6A C5A N6A .
COF N1A C6A . .
COF N6A C6A H61A .
COF H62A N6A . .
COF H61A N6A . END
COF N1A C2A . ADD
COF C4A C5A . ADD
COF C1B C2B . 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
COF N1A C2A single 1.337 0.020
COF N1A C6A double 1.350 0.020
COF C2A N3A double 1.337 0.020
COF H2A C2A single 1.083 0.020
COF N3A C4A single 1.355 0.020
COF C4A C5A double 1.490 0.020
COF C4A N9A single 1.337 0.020
COF C6A C5A single 1.490 0.020
COF C5A N7A single 1.350 0.020
COF N6A C6A single 1.355 0.020
COF H61A N6A single 1.010 0.020
COF H62A N6A single 1.010 0.020
COF N7A C8A double 1.350 0.020
COF C8A N9A single 1.337 0.020
COF H8A C8A single 1.083 0.020
COF N9A C1B single 1.485 0.020
COF C1B C2B single 1.524 0.020
COF C1B O4B single 1.426 0.020
COF H1B C1B single 1.099 0.020
COF O2B C2B single 1.432 0.020
COF C2B C3B single 1.524 0.020
COF H2B C2B single 1.099 0.020
COF HO2A O2B single 0.967 0.020
COF O3B C3B single 1.426 0.020
COF C3B C4B single 1.524 0.020
COF H3B C3B single 1.099 0.020
COF P3B O3B single 1.610 0.020
COF O7A P3B deloc 1.510 0.020
COF O8A P3B deloc 1.510 0.020
COF O9A P3B deloc 1.510 0.020
COF O4B C4B single 1.426 0.020
COF C4B C5B single 1.524 0.020
COF H4B C4B single 1.099 0.020
COF C5B O5B single 1.426 0.020
COF H51A C5B single 1.092 0.020
COF H52A C5B single 1.092 0.020
COF O5B P1A single 1.610 0.020
COF O1A P1A deloc 1.510 0.020
COF O2A P1A deloc 1.510 0.020
COF P1A O3A single 1.610 0.020
COF O3A P2A single 1.610 0.020
COF O4A P2A deloc 1.510 0.020
COF O5A P2A deloc 1.510 0.020
COF P2A O6A single 1.610 0.020
COF O6A CCP single 1.426 0.020
COF CCP CBP single 1.524 0.020
COF CDP CBP single 1.524 0.020
COF CEP CBP single 1.524 0.020
COF CBP CAP single 1.524 0.020
COF H121 CCP single 1.092 0.020
COF H122 CCP single 1.092 0.020
COF H131 CDP single 1.059 0.020
COF H132 CDP single 1.059 0.020
COF H133 CDP single 1.059 0.020
COF H141 CEP single 1.059 0.020
COF H142 CEP single 1.059 0.020
COF H143 CEP single 1.059 0.020
COF OAP CAP single 1.432 0.020
COF CAP C9P single 1.500 0.020
COF H10 CAP single 1.099 0.020
COF HO1 OAP single 0.967 0.020
COF O9P C9P double 1.220 0.020
COF C9P N8P single 1.330 0.020
COF N8P C7P single 1.450 0.020
COF HN8 N8P single 1.010 0.020
COF C7P C6P single 1.524 0.020
COF H71 C7P single 1.092 0.020
COF H72 C7P single 1.092 0.020
COF C6P C5P single 1.510 0.020
COF H61 C6P single 1.092 0.020
COF H62 C6P single 1.092 0.020
COF O5P C5P double 1.220 0.020
COF C5P N4P single 1.330 0.020
COF N4P C3P single 1.450 0.020
COF HN4 N4P single 1.010 0.020
COF C3P C2P single 1.524 0.020
COF H31 C3P single 1.092 0.020
COF H32 C3P single 1.092 0.020
COF C2P S1P single 1.762 0.020
COF H21 C2P single 1.092 0.020
COF H22 C2P single 1.092 0.020
COF S1P C1I single 1.762 0.020
COF C1I C2I single 1.510 0.020
COF HI11 C1I single 1.092 0.020
COF HI12 C1I single 1.092 0.020
COF O1I C2I double 1.220 0.020
COF C2I C3I single 1.507 0.020
COF F1I C3I single 1.320 0.020
COF F2I C3I single 1.320 0.020
COF C3I F3I single 1.320 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
COF F3I C3I F1I 109.470 3.000
COF F3I C3I F2I 109.470 3.000
COF F3I C3I C2I 109.470 3.000
COF F1I C3I F2I 109.470 3.000
COF F1I C3I C2I 109.470 3.000
COF F2I C3I C2I 109.470 3.000
COF C3I C2I O1I 120.500 3.000
COF C3I C2I C1I 120.000 3.000
COF O1I C2I C1I 120.500 3.000
COF C2I C1I HI11 109.470 3.000
COF C2I C1I HI12 109.470 3.000
COF C2I C1I S1P 109.500 3.000
COF HI11 C1I HI12 107.900 3.000
COF HI11 C1I S1P 109.500 3.000
COF HI12 C1I S1P 109.500 3.000
COF C1I S1P C2P 99.989 3.000
COF S1P C2P H21 109.500 3.000
COF S1P C2P H22 109.500 3.000
COF S1P C2P C3P 109.500 3.000
COF H21 C2P H22 107.900 3.000
COF H21 C2P C3P 109.470 3.000
COF H22 C2P C3P 109.470 3.000
COF C2P C3P H31 109.470 3.000
COF C2P C3P H32 109.470 3.000
COF C2P C3P N4P 112.000 3.000
COF H31 C3P H32 107.900 3.000
COF H31 C3P N4P 109.470 3.000
COF H32 C3P N4P 109.470 3.000
COF C3P N4P HN4 118.500 3.000
COF C3P N4P C5P 121.500 3.000
COF HN4 N4P C5P 120.000 3.000
COF N4P C5P O5P 123.000 3.000
COF N4P C5P C6P 116.500 3.000
COF O5P C5P C6P 120.500 3.000
COF C5P C6P H61 109.470 3.000
COF C5P C6P H62 109.470 3.000
COF C5P C6P C7P 109.470 3.000
COF H61 C6P H62 107.900 3.000
COF H61 C6P C7P 109.470 3.000
COF H62 C6P C7P 109.470 3.000
COF C6P C7P H71 109.470 3.000
COF C6P C7P H72 109.470 3.000
COF C6P C7P N8P 112.000 3.000
COF H71 C7P H72 107.900 3.000
COF H71 C7P N8P 109.470 3.000
COF H72 C7P N8P 109.470 3.000
COF C7P N8P HN8 118.500 3.000
COF C7P N8P C9P 121.500 3.000
COF HN8 N8P C9P 120.000 3.000
COF N8P C9P O9P 123.000 3.000
COF N8P C9P CAP 116.500 3.000
COF O9P C9P CAP 120.500 3.000
COF C9P CAP H10 108.810 3.000
COF C9P CAP OAP 109.470 3.000
COF C9P CAP CBP 109.470 3.000
COF H10 CAP OAP 109.470 3.000
COF H10 CAP CBP 108.340 3.000
COF OAP CAP CBP 109.470 3.000
COF CAP OAP HO1 109.470 3.000
COF CAP CBP CDP 111.000 3.000
COF CAP CBP CEP 111.000 3.000
COF CAP CBP CCP 111.000 3.000
COF CDP CBP CEP 111.000 3.000
COF CDP CBP CCP 111.000 3.000
COF CEP CBP CCP 111.000 3.000
COF CBP CDP H133 109.470 3.000
COF CBP CDP H132 109.470 3.000
COF CBP CDP H131 109.470 3.000
COF H133 CDP H132 109.470 3.000
COF H133 CDP H131 109.470 3.000
COF H132 CDP H131 109.470 3.000
COF CBP CEP H143 109.470 3.000
COF CBP CEP H142 109.470 3.000
COF CBP CEP H141 109.470 3.000
COF H143 CEP H142 109.470 3.000
COF H143 CEP H141 109.470 3.000
COF H142 CEP H141 109.470 3.000
COF CBP CCP H121 109.470 3.000
COF CBP CCP H122 109.470 3.000
COF CBP CCP O6A 109.500 3.000
COF H121 CCP H122 107.900 3.000
COF H121 CCP O6A 109.470 3.000
COF H122 CCP O6A 109.470 3.000
COF CCP O6A P2A 120.500 3.000
COF O6A P2A O4A 108.200 3.000
COF O6A P2A O5A 108.200 3.000
COF O6A P2A O3A 102.600 3.000
COF O4A P2A O5A 119.900 3.000
COF O4A P2A O3A 108.200 3.000
COF O5A P2A O3A 108.200 3.000
COF P2A O3A P1A 120.500 3.000
COF O3A P1A O1A 108.200 3.000
COF O3A P1A O2A 108.200 3.000
COF O3A P1A O5B 102.600 3.000
COF O1A P1A O2A 119.900 3.000
COF O1A P1A O5B 108.200 3.000
COF O2A P1A O5B 108.200 3.000
COF P1A O5B C5B 120.500 3.000
COF O5B C5B H51A 109.470 3.000
COF O5B C5B H52A 109.470 3.000
COF O5B C5B C4B 109.470 3.000
COF H51A C5B H52A 107.900 3.000
COF H51A C5B C4B 109.470 3.000
COF H52A C5B C4B 109.470 3.000
COF C5B C4B H4B 108.340 3.000
COF C5B C4B C3B 111.000 3.000
COF C5B C4B O4B 109.470 3.000
COF H4B C4B C3B 108.340 3.000
COF H4B C4B O4B 109.470 3.000
COF C3B C4B O4B 109.470 3.000
COF C4B C3B H3B 108.340 3.000
COF C4B C3B O3B 109.470 3.000
COF C4B C3B C2B 111.000 3.000
COF H3B C3B O3B 109.470 3.000
COF H3B C3B C2B 108.340 3.000
COF O3B C3B C2B 109.470 3.000
COF C3B O3B P3B 120.500 3.000
COF O3B P3B O9A 108.200 3.000
COF O3B P3B O8A 108.200 3.000
COF O3B P3B O7A 108.200 3.000
COF O9A P3B O8A 119.900 3.000
COF O9A P3B O7A 119.900 3.000
COF O8A P3B O7A 119.900 3.000
COF C3B C2B H2B 108.340 3.000
COF C3B C2B O2B 109.470 3.000
COF C3B C2B C1B 111.000 3.000
COF H2B C2B O2B 109.470 3.000
COF H2B C2B C1B 108.340 3.000
COF O2B C2B C1B 109.470 3.000
COF C2B O2B HO2A 109.470 3.000
COF C4B O4B C1B 111.800 3.000
COF O4B C1B H1B 109.470 3.000
COF O4B C1B N9A 109.470 3.000
COF O4B C1B C2B 109.470 3.000
COF H1B C1B N9A 109.470 3.000
COF H1B C1B C2B 108.340 3.000
COF N9A C1B C2B 109.470 3.000
COF C1B N9A C4A 126.000 3.000
COF C1B N9A C8A 126.000 3.000
COF C4A N9A C8A 108.000 3.000
COF N9A C4A N3A 132.000 3.000
COF N9A C4A C5A 108.000 3.000
COF N3A C4A C5A 120.000 3.000
COF C4A N3A C2A 120.000 3.000
COF N3A C2A H2A 120.000 3.000
COF N3A C2A N1A 120.000 3.000
COF H2A C2A N1A 120.000 3.000
COF N9A C8A H8A 126.000 3.000
COF N9A C8A N7A 108.000 3.000
COF H8A C8A N7A 126.000 3.000
COF C8A N7A C5A 108.000 3.000
COF N7A C5A C6A 132.000 3.000
COF N7A C5A C4A 108.000 3.000
COF C6A C5A C4A 120.000 3.000
COF C5A C6A N1A 120.000 3.000
COF C5A C6A N6A 120.000 3.000
COF N1A C6A N6A 120.000 3.000
COF C6A N1A C2A 120.000 3.000
COF C6A N6A H62A 120.000 3.000
COF C6A N6A H61A 120.000 3.000
COF H62A N6A H61A 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
COF var_1 F3I C3I C2I C1I 59.987 20.000 1
COF var_2 C3I C2I C1I S1P 179.981 20.000 3
COF var_3 C2I C1I S1P C2P -179.991 20.000 1
COF var_4 C1I S1P C2P C3P 179.971 20.000 1
COF var_5 S1P C2P C3P N4P 179.993 20.000 3
COF var_6 C2P C3P N4P C5P -179.956 20.000 3
COF CONST_1 C3P N4P C5P C6P 180.000 0.000 0
COF var_7 N4P C5P C6P C7P 179.986 20.000 3
COF var_8 C5P C6P C7P N8P -179.962 20.000 3
COF var_9 C6P C7P N8P C9P -179.943 20.000 3
COF CONST_2 C7P N8P C9P CAP 180.000 0.000 0
COF var_10 N8P C9P CAP CBP 70.831 20.000 3
COF var_11 C9P CAP OAP HO1 -60.013 20.000 1
COF var_12 C9P CAP CBP CCP 54.079 20.000 1
COF var_13 CAP CBP CDP H131 66.971 20.000 1
COF var_14 CAP CBP CEP H141 -56.186 20.000 1
COF var_15 CAP CBP CCP O6A -179.921 20.000 1
COF var_16 CBP CCP O6A P2A -179.992 20.000 1
COF var_17 CCP O6A P2A O3A 179.965 20.000 1
COF var_18 O6A P2A O3A P1A -179.992 20.000 1
COF var_19 P2A O3A P1A O5B -179.991 20.000 1
COF var_20 O3A P1A O5B C5B -179.997 20.000 1
COF var_21 P1A O5B C5B C4B 179.974 20.000 1
COF var_22 O5B C5B C4B O4B 61.649 20.000 3
COF var_23 C5B C4B C3B C2B -120.000 20.000 3
COF var_24 C4B C3B O3B P3B -123.819 20.000 1
COF var_25 C3B O3B P3B O7A 60.007 20.000 1
COF var_26 C4B C3B C2B O2B -150.000 20.000 3
COF var_27 C3B C2B O2B HO2A 174.129 20.000 1
COF var_28 C5B C4B O4B C1B 150.000 20.000 1
COF var_29 C4B O4B C1B N9A -150.000 20.000 1
COF var_30 O4B C1B C2B C3B 30.000 20.000 3
COF var_31 O4B C1B N9A C8A 28.565 20.000 1
COF CONST_3 C1B N9A C4A N3A 0.000 0.000 0
COF CONST_4 N9A C4A C5A N7A 0.000 0.000 0
COF CONST_5 N9A C4A N3A C2A 180.000 0.000 0
COF CONST_6 C4A N3A C2A N1A 0.000 0.000 0
COF CONST_7 C1B N9A C8A N7A 180.000 0.000 0
COF CONST_8 N9A C8A N7A C5A 0.000 0.000 0
COF CONST_9 C8A N7A C5A C6A 180.000 0.000 0
COF CONST_10 N7A C5A C6A N6A 0.000 0.000 0
COF CONST_11 C5A C6A N1A C2A 0.000 0.000 0
COF CONST_12 C6A N1A C2A N3A 0.000 0.000 0
COF CONST_13 C5A C6A N6A H61A -179.995 0.000 0
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
COF chir_01 C1B N9A C2B O4B negativ
COF chir_02 C2B C1B O2B C3B positiv
COF chir_03 C3B C2B O3B C4B positiv
COF chir_04 C4B C3B O4B C5B positiv
COF chir_05 CBP CCP CDP CEP negativ
COF chir_06 CAP CBP OAP C9P negativ
COF chir_07 C3I C2I F1I F2I negativ
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
COF plan-1 N1A 0.020
COF plan-1 C2A 0.020
COF plan-1 C6A 0.020
COF plan-1 N3A 0.020
COF plan-1 H2A 0.020
COF plan-1 C4A 0.020
COF plan-1 C5A 0.020
COF plan-1 N9A 0.020
COF plan-1 N7A 0.020
COF plan-1 C8A 0.020
COF plan-1 N6A 0.020
COF plan-1 H8A 0.020
COF plan-1 C1B 0.020
COF plan-1 H62A 0.020
COF plan-1 H61A 0.020
COF plan-2 N6A 0.020
COF plan-2 C6A 0.020
COF plan-2 H61A 0.020
COF plan-2 H62A 0.020
COF plan-3 C9P 0.020
COF plan-3 CAP 0.020
COF plan-3 O9P 0.020
COF plan-3 N8P 0.020
COF plan-3 HN8 0.020
COF plan-4 N8P 0.020
COF plan-4 C9P 0.020
COF plan-4 C7P 0.020
COF plan-4 HN8 0.020
COF plan-5 C5P 0.020
COF plan-5 C6P 0.020
COF plan-5 O5P 0.020
COF plan-5 N4P 0.020
COF plan-5 HN4 0.020
COF plan-6 N4P 0.020
COF plan-6 C5P 0.020
COF plan-6 C3P 0.020
COF plan-6 HN4 0.020
COF plan-7 C2I 0.020
COF plan-7 C1I 0.020
COF plan-7 O1I 0.020
COF plan-7 C3I 0.020
# ------------------------------------------------------
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