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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
DFB DFB '2,3-DIFLUOROBENZYL ALCOHOL ' non-polymer 16 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DFB
#
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
DFB F3 F F 0.000 0.000 0.000 0.000
DFB C3 C CR6 0.000 -1.350 0.000 0.036
DFB C2 C CR6 0.000 -2.014 0.004 1.253
DFB F2 F F 0.000 -1.310 0.003 2.406
DFB C4 C CR16 0.000 -2.074 0.001 -1.144
DFB HC4 H H 0.000 -1.557 0.001 -2.096
DFB C5 C CR16 0.000 -3.455 0.001 -1.108
DFB HC5 H H 0.000 -4.021 0.001 -2.032
DFB C6 C CR16 0.000 -4.115 0.000 0.106
DFB HC6 H H 0.000 -5.198 0.001 0.133
DFB C1 C CR6 0.000 -3.397 -0.001 1.285
DFB C7 C CH2 0.000 -4.119 -0.003 2.608
DFB HC71 H H 0.000 -3.839 0.888 3.175
DFB HC72 H H 0.000 -3.840 -0.895 3.173
DFB O1 O OH1 0.000 -5.529 -0.002 2.381
DFB HO1 H H 0.000 -5.991 -0.003 3.230
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
DFB F3 n/a C3 START
DFB C3 F3 C4 .
DFB C2 C3 F2 .
DFB F2 C2 . .
DFB C4 C3 C5 .
DFB HC4 C4 . .
DFB C5 C4 C6 .
DFB HC5 C5 . .
DFB C6 C5 C1 .
DFB HC6 C6 . .
DFB C1 C6 C7 .
DFB C7 C1 O1 .
DFB HC71 C7 . .
DFB HC72 C7 . .
DFB O1 C7 HO1 .
DFB HO1 O1 . END
DFB C1 C2 . 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
DFB O1 C7 single 1.432 0.020
DFB HO1 O1 single 0.967 0.020
DFB C7 C1 single 1.511 0.020
DFB HC71 C7 single 1.092 0.020
DFB HC72 C7 single 1.092 0.020
DFB C1 C2 double 1.487 0.020
DFB C1 C6 single 1.390 0.020
DFB F2 C2 single 1.345 0.020
DFB C2 C3 single 1.487 0.020
DFB C6 C5 double 1.390 0.020
DFB HC6 C6 single 1.083 0.020
DFB C5 C4 single 1.390 0.020
DFB HC5 C5 single 1.083 0.020
DFB C4 C3 double 1.390 0.020
DFB HC4 C4 single 1.083 0.020
DFB C3 F3 single 1.345 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
DFB F3 C3 C2 120.000 3.000
DFB F3 C3 C4 120.000 3.000
DFB C2 C3 C4 120.000 3.000
DFB C3 C2 F2 120.000 3.000
DFB C3 C2 C1 120.000 3.000
DFB F2 C2 C1 120.000 3.000
DFB C3 C4 HC4 120.000 3.000
DFB C3 C4 C5 120.000 3.000
DFB HC4 C4 C5 120.000 3.000
DFB C4 C5 HC5 120.000 3.000
DFB C4 C5 C6 120.000 3.000
DFB HC5 C5 C6 120.000 3.000
DFB C5 C6 HC6 120.000 3.000
DFB C5 C6 C1 120.000 3.000
DFB HC6 C6 C1 120.000 3.000
DFB C6 C1 C7 120.000 3.000
DFB C6 C1 C2 120.000 3.000
DFB C7 C1 C2 120.000 3.000
DFB C1 C7 HC71 109.470 3.000
DFB C1 C7 HC72 109.470 3.000
DFB C1 C7 O1 109.500 3.000
DFB HC71 C7 HC72 107.900 3.000
DFB HC71 C7 O1 109.470 3.000
DFB HC72 C7 O1 109.470 3.000
DFB C7 O1 HO1 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
DFB CONST_1 F3 C3 C2 F2 0.000 0.000 0
DFB CONST_2 F3 C3 C4 C5 180.000 0.000 0
DFB CONST_3 C3 C4 C5 C6 0.000 0.000 0
DFB CONST_4 C4 C5 C6 C1 0.000 0.000 0
DFB CONST_5 C5 C6 C1 C7 180.000 0.000 0
DFB CONST_6 C6 C1 C2 C3 0.000 0.000 0
DFB var_1 C6 C1 C7 O1 -0.025 20.000 2
DFB var_2 C1 C7 O1 HO1 179.982 20.000 1
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
DFB plan-1 C1 0.020
DFB plan-1 C7 0.020
DFB plan-1 C2 0.020
DFB plan-1 C6 0.020
DFB plan-1 C5 0.020
DFB plan-1 C4 0.020
DFB plan-1 C3 0.020
DFB plan-1 F2 0.020
DFB plan-1 HC6 0.020
DFB plan-1 HC5 0.020
DFB plan-1 HC4 0.020
DFB plan-1 F3 0.020
# ------------------------------------------------------
|
