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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
PBP PBP '1-(4-BROMO-PHENYL)-ETHANONE ' non-polymer 17 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PBP
#
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
PBP O O O 0.000 0.000 0.000 0.000
PBP CR C C 0.000 -0.624 0.000 -1.039
PBP CH C CH3 0.000 0.107 -0.001 -2.357
PBP HH3 H H 0.000 -0.157 -0.866 -2.908
PBP HH2 H H 0.000 -0.157 0.863 -2.909
PBP HH1 H H 0.000 1.152 -0.001 -2.182
PBP CG C CR6 0.000 -2.095 0.000 -1.015
PBP CD2 C CR16 0.000 -2.818 0.004 -2.211
PBP HD2 H H 0.000 -2.296 0.011 -3.161
PBP CE2 C CR16 0.000 -4.195 -0.001 -2.180
PBP HE2 H H 0.000 -4.757 -0.006 -3.106
PBP CZ C CR6 0.000 -4.864 0.000 -0.968
PBP BR BR BR 0.000 -6.755 0.000 -0.934
PBP CE1 C CR16 0.000 -4.154 0.000 0.222
PBP HE1 H H 0.000 -4.684 0.000 1.167
PBP CD1 C CR16 0.000 -2.777 0.000 0.207
PBP HD1 H H 0.000 -2.223 0.000 1.137
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
PBP O n/a CR START
PBP CR O CG .
PBP CH CR HH1 .
PBP HH3 CH . .
PBP HH2 CH . .
PBP HH1 CH . .
PBP CG CR CD2 .
PBP CD2 CG CE2 .
PBP HD2 CD2 . .
PBP CE2 CD2 CZ .
PBP HE2 CE2 . .
PBP CZ CE2 CE1 .
PBP BR CZ . .
PBP CE1 CZ CD1 .
PBP HE1 CE1 . .
PBP CD1 CE1 HD1 .
PBP HD1 CD1 . END
PBP CG CD1 . 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
PBP CH CR single 1.500 0.020
PBP HH1 CH single 1.059 0.020
PBP HH2 CH single 1.059 0.020
PBP HH3 CH single 1.059 0.020
PBP CG CD1 double 1.390 0.020
PBP CD2 CG single 1.390 0.020
PBP CG CR single 1.500 0.020
PBP CD1 CE1 single 1.390 0.020
PBP HD1 CD1 single 1.083 0.020
PBP CE1 CZ double 1.390 0.020
PBP HE1 CE1 single 1.083 0.020
PBP CE2 CD2 double 1.390 0.020
PBP HD2 CD2 single 1.083 0.020
PBP CZ CE2 single 1.390 0.020
PBP HE2 CE2 single 1.083 0.020
PBP BR CZ single 1.890 0.020
PBP CR O double 1.220 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
PBP O CR CH 123.000 3.000
PBP O CR CG 120.500 3.000
PBP CH CR CG 120.000 3.000
PBP CR CH HH3 109.470 3.000
PBP CR CH HH2 109.470 3.000
PBP CR CH HH1 109.470 3.000
PBP HH3 CH HH2 109.470 3.000
PBP HH3 CH HH1 109.470 3.000
PBP HH2 CH HH1 109.470 3.000
PBP CR CG CD2 120.000 3.000
PBP CR CG CD1 120.000 3.000
PBP CD2 CG CD1 120.000 3.000
PBP CG CD2 HD2 120.000 3.000
PBP CG CD2 CE2 120.000 3.000
PBP HD2 CD2 CE2 120.000 3.000
PBP CD2 CE2 HE2 120.000 3.000
PBP CD2 CE2 CZ 120.000 3.000
PBP HE2 CE2 CZ 120.000 3.000
PBP CE2 CZ BR 120.000 3.000
PBP CE2 CZ CE1 120.000 3.000
PBP BR CZ CE1 120.000 3.000
PBP CZ CE1 HE1 120.000 3.000
PBP CZ CE1 CD1 120.000 3.000
PBP HE1 CE1 CD1 120.000 3.000
PBP CE1 CD1 HD1 120.000 3.000
PBP CE1 CD1 CG 120.000 3.000
PBP HD1 CD1 CG 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
PBP var_1 O CR CH HH1 -0.035 20.000 1
PBP var_2 O CR CG CD2 179.810 20.000 1
PBP CONST_1 CR CG CD1 CE1 180.000 0.000 0
PBP CONST_2 CR CG CD2 CE2 180.000 0.000 0
PBP CONST_3 CG CD2 CE2 CZ 0.000 0.000 0
PBP CONST_4 CD2 CE2 CZ CE1 0.000 0.000 0
PBP CONST_5 CE2 CZ CE1 CD1 0.000 0.000 0
PBP CONST_6 CZ CE1 CD1 CG 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
PBP plan-1 CG 0.020
PBP plan-1 CD1 0.020
PBP plan-1 CD2 0.020
PBP plan-1 CR 0.020
PBP plan-1 CE1 0.020
PBP plan-1 CE2 0.020
PBP plan-1 CZ 0.020
PBP plan-1 HD1 0.020
PBP plan-1 HE1 0.020
PBP plan-1 HD2 0.020
PBP plan-1 HE2 0.020
PBP plan-1 BR 0.020
PBP plan-2 CR 0.020
PBP plan-2 CH 0.020
PBP plan-2 CG 0.020
PBP plan-2 O 0.020
# ------------------------------------------------------
|
