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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
260 260 '2-(bromomethyl)-1,3-difluorobenzene ' non-polymer 15 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_260
#
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
260 FAB F F 0.000 0.000 0.000 0.000
260 CAI C CR6 0.000 -0.636 -1.108 0.438
260 CAJ C CR6 0.000 -1.914 -1.394 -0.009
260 CAG C CH2 0.000 -2.598 -0.469 -0.983
260 HAG2 H H 0.000 -3.279 -1.044 -1.614
260 HAG1 H H 0.000 -1.847 0.017 -1.610
260 BRAC BR BR 0.000 -3.611 0.894 0.007
260 CAF C CR16 0.000 -0.011 -1.956 1.337
260 HAF H H 0.000 0.986 -1.729 1.692
260 CAD C CR16 0.000 -0.661 -3.092 1.781
260 HAD H H 0.000 -0.170 -3.756 2.482
260 CAE C CR16 0.000 -1.936 -3.382 1.332
260 HAE H H 0.000 -2.443 -4.273 1.680
260 CAH C CR6 0.000 -2.564 -2.532 0.437
260 FAA F F 0.000 -3.809 -2.816 -0.002
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
260 FAB n/a CAI START
260 CAI FAB CAF .
260 CAJ CAI CAG .
260 CAG CAJ BRAC .
260 HAG2 CAG . .
260 HAG1 CAG . .
260 BRAC CAG . .
260 CAF CAI CAD .
260 HAF CAF . .
260 CAD CAF CAE .
260 HAD CAD . .
260 CAE CAD CAH .
260 HAE CAE . .
260 CAH CAE FAA .
260 FAA CAH . END
260 CAJ CAH . 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
260 BRAC CAG single 2.012 0.020
260 CAG CAJ single 1.511 0.020
260 CAJ CAH double 1.487 0.020
260 CAJ CAI single 1.487 0.020
260 FAA CAH single 1.345 0.020
260 CAH CAE single 1.390 0.020
260 CAE CAD double 1.390 0.020
260 CAD CAF single 1.390 0.020
260 CAF CAI double 1.390 0.020
260 CAI FAB single 1.345 0.020
260 HAG1 CAG single 1.092 0.020
260 HAG2 CAG single 1.092 0.020
260 HAE CAE single 1.083 0.020
260 HAD CAD single 1.083 0.020
260 HAF CAF 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
260 FAB CAI CAJ 120.000 3.000
260 FAB CAI CAF 120.000 3.000
260 CAJ CAI CAF 120.000 3.000
260 CAI CAJ CAG 120.000 3.000
260 CAI CAJ CAH 120.000 3.000
260 CAG CAJ CAH 120.000 3.000
260 CAJ CAG HAG2 109.470 3.000
260 CAJ CAG HAG1 109.470 3.000
260 CAJ CAG BRAC 109.500 3.000
260 HAG2 CAG HAG1 107.900 3.000
260 HAG2 CAG BRAC 109.500 3.000
260 HAG1 CAG BRAC 109.500 3.000
260 CAI CAF HAF 120.000 3.000
260 CAI CAF CAD 120.000 3.000
260 HAF CAF CAD 120.000 3.000
260 CAF CAD HAD 120.000 3.000
260 CAF CAD CAE 120.000 3.000
260 HAD CAD CAE 120.000 3.000
260 CAD CAE HAE 120.000 3.000
260 CAD CAE CAH 120.000 3.000
260 HAE CAE CAH 120.000 3.000
260 CAE CAH FAA 120.000 3.000
260 CAE CAH CAJ 120.000 3.000
260 FAA CAH CAJ 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
260 CONST_1 FAB CAI CAJ CAG 0.000 0.000 0
260 CONST_2 CAI CAJ CAH CAE 0.000 0.000 0
260 var_1 CAI CAJ CAG BRAC -90.218 20.000 2
260 CONST_3 FAB CAI CAF CAD 180.000 0.000 0
260 CONST_4 CAI CAF CAD CAE 0.000 0.000 0
260 CONST_5 CAF CAD CAE CAH 0.000 0.000 0
260 CONST_6 CAD CAE CAH FAA 180.000 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
260 plan-1 CAJ 0.020
260 plan-1 CAG 0.020
260 plan-1 CAH 0.020
260 plan-1 CAI 0.020
260 plan-1 CAE 0.020
260 plan-1 CAD 0.020
260 plan-1 CAF 0.020
260 plan-1 FAA 0.020
260 plan-1 HAE 0.020
260 plan-1 HAD 0.020
260 plan-1 HAF 0.020
260 plan-1 FAB 0.020
# ------------------------------------------------------
|
