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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
XAV XAV '2-[4-(trifluoromethyl)phenyl]-7,8-di' non-polymer 32 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_XAV
#
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
XAV FAD F F 0.000 0.000 0.000 0.000
XAV CAU C CT 0.000 -0.776 0.993 0.610
XAV FAB F F 0.000 -0.502 1.022 1.981
XAV FAC F F 0.000 -0.468 2.236 0.045
XAV CAQ C CR6 0.000 -2.237 0.691 0.395
XAV CAG C CR16 0.000 -3.150 1.727 0.321
XAV HAG H H 0.000 -2.814 2.752 0.416
XAV CAH C CR16 0.000 -2.659 -0.621 0.274
XAV HAH H H 0.000 -1.939 -1.428 0.333
XAV CAF C CR16 0.000 -3.995 -0.903 0.077
XAV HAF H H 0.000 -4.324 -1.930 -0.019
XAV CAP C CR6 0.000 -4.920 0.137 0.001
XAV CAE C CR16 0.000 -4.489 1.456 0.125
XAV HAE H H 0.000 -5.204 2.268 0.067
XAV C2 C CR6 0.000 -6.358 -0.161 -0.209
XAV N3 N NRD6 0.000 -6.749 -1.414 -0.324
XAV C4 C CR6 0.000 -8.034 -1.747 -0.516
XAV CAJ C CH2 0.000 -8.293 -3.217 -0.672
XAV HAJ H H 0.000 -7.628 -3.742 0.017
XAV HAJA H H 0.000 -8.037 -3.487 -1.699
XAV CAI C CH2 0.000 -9.736 -3.609 -0.386
XAV HAI H H 0.000 -9.968 -3.450 0.669
XAV HAIA H H 0.000 -9.899 -4.659 -0.639
XAV SAN S S2 0.000 -10.813 -2.560 -1.411
XAV CAK C CH2 0.000 -10.446 -0.919 -0.730
XAV HAK H H 0.000 -10.931 -0.820 0.243
XAV HAKA H H 0.000 -10.835 -0.156 -1.408
XAV C5 C CR6 0.000 -8.957 -0.741 -0.572
XAV C6 C CR6 0.000 -8.510 0.588 -0.455
XAV N1 N NRD6 0.000 -7.225 0.840 -0.278
XAV O6 O OH1 0.000 -9.398 1.609 -0.524
XAV HO6 H H 0.000 -9.491 1.891 -1.444
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
XAV FAD n/a CAU START
XAV CAU FAD CAQ .
XAV FAB CAU . .
XAV FAC CAU . .
XAV CAQ CAU CAH .
XAV CAG CAQ HAG .
XAV HAG CAG . .
XAV CAH CAQ CAF .
XAV HAH CAH . .
XAV CAF CAH CAP .
XAV HAF CAF . .
XAV CAP CAF C2 .
XAV CAE CAP HAE .
XAV HAE CAE . .
XAV C2 CAP N3 .
XAV N3 C2 C4 .
XAV C4 N3 CAJ .
XAV CAJ C4 CAI .
XAV HAJ CAJ . .
XAV HAJA CAJ . .
XAV CAI CAJ SAN .
XAV HAI CAI . .
XAV HAIA CAI . .
XAV SAN CAI CAK .
XAV CAK SAN C5 .
XAV HAK CAK . .
XAV HAKA CAK . .
XAV C5 CAK C6 .
XAV C6 C5 O6 .
XAV N1 C6 . .
XAV O6 C6 HO6 .
XAV HO6 O6 . END
XAV N1 C2 . ADD
XAV C4 C5 . ADD
XAV CAE CAG . 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
XAV N1 C2 single 1.350 0.020
XAV N1 C6 double 1.350 0.020
XAV N3 C2 double 1.350 0.020
XAV C2 CAP single 1.487 0.020
XAV C4 N3 single 1.350 0.020
XAV C4 C5 double 1.487 0.020
XAV CAJ C4 single 1.511 0.020
XAV C6 C5 single 1.487 0.020
XAV C5 CAK single 1.511 0.020
XAV O6 C6 single 1.362 0.020
XAV FAB CAU single 1.320 0.020
XAV FAC CAU single 1.320 0.020
XAV CAU FAD single 1.320 0.020
XAV CAE CAG double 1.390 0.020
XAV CAE CAP single 1.390 0.020
XAV CAF CAH single 1.390 0.020
XAV CAP CAF double 1.390 0.020
XAV CAG CAQ single 1.390 0.020
XAV CAH CAQ double 1.390 0.020
XAV CAI CAJ single 1.524 0.020
XAV SAN CAI single 1.762 0.020
XAV CAK SAN single 1.762 0.020
XAV CAQ CAU single 1.500 0.020
XAV HO6 O6 single 0.967 0.020
XAV HAE CAE single 1.083 0.020
XAV HAF CAF single 1.083 0.020
XAV HAG CAG single 1.083 0.020
XAV HAH CAH single 1.083 0.020
XAV HAI CAI single 1.092 0.020
XAV HAIA CAI single 1.092 0.020
XAV HAJ CAJ single 1.092 0.020
XAV HAJA CAJ single 1.092 0.020
XAV HAK CAK single 1.092 0.020
XAV HAKA CAK single 1.092 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
XAV FAD CAU FAB 109.470 3.000
XAV FAD CAU FAC 109.470 3.000
XAV FAD CAU CAQ 109.470 3.000
XAV FAB CAU FAC 109.470 3.000
XAV FAB CAU CAQ 109.470 3.000
XAV FAC CAU CAQ 109.470 3.000
XAV CAU CAQ CAG 120.000 3.000
XAV CAU CAQ CAH 120.000 3.000
XAV CAG CAQ CAH 120.000 3.000
XAV CAQ CAG HAG 120.000 3.000
XAV CAQ CAG CAE 120.000 3.000
XAV HAG CAG CAE 120.000 3.000
XAV CAQ CAH HAH 120.000 3.000
XAV CAQ CAH CAF 120.000 3.000
XAV HAH CAH CAF 120.000 3.000
XAV CAH CAF HAF 120.000 3.000
XAV CAH CAF CAP 120.000 3.000
XAV HAF CAF CAP 120.000 3.000
XAV CAF CAP CAE 120.000 3.000
XAV CAF CAP C2 120.000 3.000
XAV CAE CAP C2 120.000 3.000
XAV CAP CAE HAE 120.000 3.000
XAV CAP CAE CAG 120.000 3.000
XAV HAE CAE CAG 120.000 3.000
XAV CAP C2 N3 120.000 3.000
XAV CAP C2 N1 120.000 3.000
XAV N3 C2 N1 120.000 3.000
XAV C2 N3 C4 120.000 3.000
XAV N3 C4 CAJ 120.000 3.000
XAV N3 C4 C5 120.000 3.000
XAV CAJ C4 C5 120.000 3.000
XAV C4 CAJ HAJ 109.470 3.000
XAV C4 CAJ HAJA 109.470 3.000
XAV C4 CAJ CAI 109.470 3.000
XAV HAJ CAJ HAJA 107.900 3.000
XAV HAJ CAJ CAI 109.470 3.000
XAV HAJA CAJ CAI 109.470 3.000
XAV CAJ CAI HAI 109.470 3.000
XAV CAJ CAI HAIA 109.470 3.000
XAV CAJ CAI SAN 109.500 3.000
XAV HAI CAI HAIA 107.900 3.000
XAV HAI CAI SAN 109.500 3.000
XAV HAIA CAI SAN 109.500 3.000
XAV CAI SAN CAK 100.944 3.000
XAV SAN CAK HAK 109.500 3.000
XAV SAN CAK HAKA 109.500 3.000
XAV SAN CAK C5 109.500 3.000
XAV HAK CAK HAKA 107.900 3.000
XAV HAK CAK C5 109.470 3.000
XAV HAKA CAK C5 109.470 3.000
XAV CAK C5 C6 120.000 3.000
XAV CAK C5 C4 120.000 3.000
XAV C6 C5 C4 120.000 3.000
XAV C5 C6 N1 120.000 3.000
XAV C5 C6 O6 120.000 3.000
XAV N1 C6 O6 120.000 3.000
XAV C6 N1 C2 120.000 3.000
XAV C6 O6 HO6 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
XAV var_1 FAD CAU CAQ CAH 30.005 20.000 1
XAV CONST_1 CAU CAQ CAG CAE 180.000 0.000 0
XAV CONST_2 CAU CAQ CAH CAF 180.000 0.000 0
XAV CONST_3 CAQ CAH CAF CAP 0.000 0.000 0
XAV CONST_4 CAH CAF CAP C2 180.000 0.000 0
XAV CONST_5 CAF CAP CAE CAG 0.000 0.000 0
XAV CONST_6 CAP CAE CAG CAQ 0.000 0.000 0
XAV CONST_7 CAF CAP C2 N3 0.000 0.000 0
XAV CONST_8 CAP C2 N3 C4 180.000 0.000 0
XAV CONST_9 C2 N3 C4 CAJ 180.000 0.000 0
XAV CONST_10 N3 C4 C5 CAK 180.000 0.000 0
XAV var_2 N3 C4 CAJ CAI 150.000 20.000 2
XAV var_3 C4 CAJ CAI SAN 60.000 20.000 3
XAV var_4 CAJ CAI SAN CAK -60.000 20.000 1
XAV var_5 CAI SAN CAK C5 60.000 20.000 1
XAV var_6 SAN CAK C5 C6 150.000 20.000 2
XAV CONST_11 CAK C5 C6 O6 0.000 0.000 0
XAV CONST_12 C5 C6 N1 C2 0.000 0.000 0
XAV CONST_13 C6 N1 C2 CAP 180.000 0.000 0
XAV var_7 C5 C6 O6 HO6 -89.963 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
XAV chir_01 CAU FAB FAC FAD 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
XAV plan-1 N1 0.020
XAV plan-1 C2 0.020
XAV plan-1 C6 0.020
XAV plan-1 N3 0.020
XAV plan-1 C4 0.020
XAV plan-1 C5 0.020
XAV plan-1 CAP 0.020
XAV plan-1 CAJ 0.020
XAV plan-1 CAK 0.020
XAV plan-1 O6 0.020
XAV plan-2 CAE 0.020
XAV plan-2 CAG 0.020
XAV plan-2 CAP 0.020
XAV plan-2 HAE 0.020
XAV plan-2 CAF 0.020
XAV plan-2 CAH 0.020
XAV plan-2 CAQ 0.020
XAV plan-2 HAF 0.020
XAV plan-2 HAG 0.020
XAV plan-2 HAH 0.020
XAV plan-2 C2 0.020
XAV plan-2 CAU 0.020
# ------------------------------------------------------
|
