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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
CQL CQL '5-chloro-7-iodoquinolin-8-ol ' non-polymer 18 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CQL
#
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
CQL IAC I I 0.000 0.000 0.000 0.000
CQL CAK C CR6 0.000 -2.095 -0.030 0.001
CQL CAG C CR16 0.000 -2.763 -1.252 -0.003
CQL HAG H H 0.000 -2.193 -2.173 -0.007
CQL CAJ C CR6 0.000 -2.784 1.149 0.006
CQL OAA O OH1 0.000 -2.115 2.332 0.010
CQL HOAA H H 0.000 -1.957 2.615 -0.900
CQL CAM C CR66 0.000 -4.194 1.134 0.008
CQL NAH N NRD6 0.000 -4.896 2.270 0.012
CQL CAE C CR16 0.000 -6.207 2.260 0.013
CQL HAE H H 0.000 -6.741 3.202 0.016
CQL CAL C CR66 0.000 -4.868 -0.113 0.003
CQL CAI C CR6 0.000 -4.124 -1.306 -0.001
CQL CLAB CL CL 0.000 -4.937 -2.840 -0.007
CQL CAF C CR16 0.000 -6.275 -0.128 0.005
CQL HAF H H 0.000 -6.822 -1.062 0.003
CQL CAD C CR16 0.000 -6.932 1.070 0.010
CQL HAD H H 0.000 -8.015 1.095 0.011
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
CQL IAC n/a CAK START
CQL CAK IAC CAJ .
CQL CAG CAK HAG .
CQL HAG CAG . .
CQL CAJ CAK CAM .
CQL OAA CAJ HOAA .
CQL HOAA OAA . .
CQL CAM CAJ CAL .
CQL NAH CAM CAE .
CQL CAE NAH HAE .
CQL HAE CAE . .
CQL CAL CAM CAF .
CQL CAI CAL CLAB .
CQL CLAB CAI . .
CQL CAF CAL CAD .
CQL HAF CAF . .
CQL CAD CAF HAD .
CQL HAD CAD . END
CQL CAD CAE . ADD
CQL CAG CAI . 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
CQL OAA CAJ single 1.362 0.020
CQL CLAB CAI single 1.795 0.020
CQL CAK IAC single 2.090 0.020
CQL CAD CAE double 1.390 0.020
CQL CAD CAF single 1.390 0.020
CQL CAE NAH single 1.337 0.020
CQL CAF CAL double 1.390 0.020
CQL CAG CAI double 1.390 0.020
CQL CAG CAK single 1.390 0.020
CQL NAH CAM double 1.350 0.020
CQL CAI CAL single 1.490 0.020
CQL CAJ CAK double 1.487 0.020
CQL CAM CAJ single 1.490 0.020
CQL CAL CAM single 1.490 0.020
CQL HOAA OAA single 0.967 0.020
CQL HAD CAD single 1.083 0.020
CQL HAE CAE single 1.083 0.020
CQL HAF CAF single 1.083 0.020
CQL HAG CAG single 1.083 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
CQL IAC CAK CAG 120.000 3.000
CQL IAC CAK CAJ 120.000 3.000
CQL CAG CAK CAJ 120.000 3.000
CQL CAK CAG HAG 120.000 3.000
CQL CAK CAG CAI 120.000 3.000
CQL HAG CAG CAI 120.000 3.000
CQL CAK CAJ OAA 120.000 3.000
CQL CAK CAJ CAM 120.000 3.000
CQL OAA CAJ CAM 120.000 3.000
CQL CAJ OAA HOAA 109.470 3.000
CQL CAJ CAM NAH 120.000 3.000
CQL CAJ CAM CAL 120.000 3.000
CQL NAH CAM CAL 120.000 3.000
CQL CAM NAH CAE 120.000 3.000
CQL NAH CAE HAE 120.000 3.000
CQL NAH CAE CAD 120.000 3.000
CQL HAE CAE CAD 120.000 3.000
CQL CAM CAL CAI 120.000 3.000
CQL CAM CAL CAF 120.000 3.000
CQL CAI CAL CAF 120.000 3.000
CQL CAL CAI CLAB 120.000 3.000
CQL CAL CAI CAG 120.000 3.000
CQL CLAB CAI CAG 120.000 3.000
CQL CAL CAF HAF 120.000 3.000
CQL CAL CAF CAD 120.000 3.000
CQL HAF CAF CAD 120.000 3.000
CQL CAF CAD HAD 120.000 3.000
CQL CAF CAD CAE 120.000 3.000
CQL HAD CAD CAE 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
CQL CONST_1 IAC CAK CAG CAI 180.000 0.000 0
CQL CONST_2 CAK CAG CAI CAL 0.000 0.000 0
CQL CONST_3 IAC CAK CAJ CAM 180.000 0.000 0
CQL var_1 CAK CAJ OAA HOAA 89.984 20.000 1
CQL CONST_4 CAK CAJ CAM CAL 0.000 0.000 0
CQL CONST_5 CAJ CAM NAH CAE 180.000 0.000 0
CQL CONST_6 CAM NAH CAE CAD 0.000 0.000 0
CQL CONST_7 CAJ CAM CAL CAF 180.000 0.000 0
CQL CONST_8 CAM CAL CAI CLAB 180.000 0.000 0
CQL CONST_9 CAM CAL CAF CAD 0.000 0.000 0
CQL CONST_10 CAL CAF CAD CAE 0.000 0.000 0
CQL CONST_11 CAF CAD CAE NAH 0.000 0.000 0
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
CQL plan-1 CAD 0.020
CQL plan-1 CAE 0.020
CQL plan-1 CAF 0.020
CQL plan-1 HAD 0.020
CQL plan-1 NAH 0.020
CQL plan-1 HAE 0.020
CQL plan-1 CAL 0.020
CQL plan-1 HAF 0.020
CQL plan-1 CAM 0.020
CQL plan-1 CAI 0.020
CQL plan-1 CAJ 0.020
CQL plan-1 CAG 0.020
CQL plan-1 CAK 0.020
CQL plan-1 HAG 0.020
CQL plan-1 CLAB 0.020
CQL plan-1 OAA 0.020
CQL plan-1 IAC 0.020
# ------------------------------------------------------
|
