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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
PBZ PBZ 'P-AMINO BENZAMIDINE ' non-polymer 20 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PBZ
#
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
PBZ N1 N NH2 0.000 0.000 0.000 0.000
PBZ HN11 H H 0.000 0.518 -0.861 0.152
PBZ HN12 H H 0.000 0.518 0.861 -0.152
PBZ C1 C CR6 0.000 -1.391 0.000 0.000
PBZ C2 C CR16 0.000 -2.086 1.188 -0.209
PBZ H2 H H 0.000 -1.543 2.112 -0.368
PBZ C3 C CR16 0.000 -3.462 1.190 -0.215
PBZ H3 H H 0.000 -4.002 2.113 -0.387
PBZ C6 C CR16 0.000 -2.086 -1.188 0.210
PBZ H6 H H 0.000 -1.543 -2.111 0.372
PBZ C5 C CR16 0.000 -3.462 -1.191 0.210
PBZ H5 H H 0.000 -4.002 -2.116 0.372
PBZ C4 C CR6 0.000 -4.162 0.000 0.001
PBZ C7 C C 0.000 -5.639 0.000 0.001
PBZ N3 N NH2 1.000 -6.306 -1.085 -0.394
PBZ HN32 H H 0.000 -7.316 -1.085 -0.394
PBZ HN31 H H 0.000 -5.802 -1.908 -0.693
PBZ N2 N NH2 0.000 -6.306 1.085 0.397
PBZ HN22 H H 0.000 -7.316 1.086 0.397
PBZ HN21 H H 0.000 -5.801 1.907 0.698
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
PBZ N1 n/a C1 START
PBZ HN11 N1 . .
PBZ HN12 N1 . .
PBZ C1 N1 C6 .
PBZ C2 C1 C3 .
PBZ H2 C2 . .
PBZ C3 C2 H3 .
PBZ H3 C3 . .
PBZ C6 C1 C5 .
PBZ H6 C6 . .
PBZ C5 C6 C4 .
PBZ H5 C5 . .
PBZ C4 C5 C7 .
PBZ C7 C4 N2 .
PBZ N3 C7 HN31 .
PBZ HN32 N3 . .
PBZ HN31 N3 . .
PBZ N2 C7 HN21 .
PBZ HN22 N2 . .
PBZ HN21 N2 . END
PBZ C4 C3 . 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
PBZ N2 C7 single 1.332 0.020
PBZ HN21 N2 single 1.010 0.020
PBZ HN22 N2 single 1.010 0.020
PBZ N3 C7 double 1.332 0.020
PBZ HN31 N3 single 1.010 0.020
PBZ HN32 N3 single 1.010 0.020
PBZ C7 C4 single 1.500 0.020
PBZ C4 C3 single 1.390 0.020
PBZ C4 C5 double 1.390 0.020
PBZ C3 C2 double 1.390 0.020
PBZ C2 C1 single 1.390 0.020
PBZ H2 C2 single 1.083 0.020
PBZ H3 C3 single 1.083 0.020
PBZ C5 C6 single 1.390 0.020
PBZ H5 C5 single 1.083 0.020
PBZ C6 C1 double 1.390 0.020
PBZ H6 C6 single 1.083 0.020
PBZ C1 N1 single 1.355 0.020
PBZ HN11 N1 single 1.010 0.020
PBZ HN12 N1 single 1.010 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
PBZ HN11 N1 HN12 120.000 3.000
PBZ HN11 N1 C1 120.000 3.000
PBZ HN12 N1 C1 120.000 3.000
PBZ N1 C1 C2 120.000 3.000
PBZ N1 C1 C6 120.000 3.000
PBZ C2 C1 C6 120.000 3.000
PBZ C1 C2 H2 120.000 3.000
PBZ C1 C2 C3 120.000 3.000
PBZ H2 C2 C3 120.000 3.000
PBZ C2 C3 H3 120.000 3.000
PBZ C2 C3 C4 120.000 3.000
PBZ H3 C3 C4 120.000 3.000
PBZ C1 C6 H6 120.000 3.000
PBZ C1 C6 C5 120.000 3.000
PBZ H6 C6 C5 120.000 3.000
PBZ C6 C5 H5 120.000 3.000
PBZ C6 C5 C4 120.000 3.000
PBZ H5 C5 C4 120.000 3.000
PBZ C5 C4 C7 120.000 3.000
PBZ C5 C4 C3 120.000 3.000
PBZ C7 C4 C3 120.000 3.000
PBZ C4 C7 N3 120.000 3.000
PBZ C4 C7 N2 120.000 3.000
PBZ N3 C7 N2 120.000 3.000
PBZ C7 N3 HN32 120.000 3.000
PBZ C7 N3 HN31 120.000 3.000
PBZ HN32 N3 HN31 120.000 3.000
PBZ C7 N2 HN22 120.000 3.000
PBZ C7 N2 HN21 120.000 3.000
PBZ HN22 N2 HN21 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
PBZ CONST_1 HN12 N1 C1 C6 179.966 0.000 0
PBZ CONST_2 N1 C1 C2 C3 180.000 0.000 0
PBZ CONST_3 C1 C2 C3 C4 0.000 0.000 0
PBZ CONST_4 N1 C1 C6 C5 180.000 0.000 0
PBZ CONST_5 C1 C6 C5 C4 0.000 0.000 0
PBZ CONST_6 C6 C5 C4 C7 180.000 0.000 0
PBZ CONST_7 C5 C4 C3 C2 0.000 0.000 0
PBZ var_1 C5 C4 C7 N2 149.997 20.000 1
PBZ CONST_8 C4 C7 N3 HN31 0.000 0.000 0
PBZ CONST_9 C4 C7 N2 HN21 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
PBZ plan-1 N2 0.020
PBZ plan-1 C7 0.020
PBZ plan-1 HN21 0.020
PBZ plan-1 HN22 0.020
PBZ plan-2 N3 0.020
PBZ plan-2 C7 0.020
PBZ plan-2 HN31 0.020
PBZ plan-2 HN32 0.020
PBZ plan-2 N2 0.020
PBZ plan-2 C4 0.020
PBZ plan-2 HN22 0.020
PBZ plan-2 HN21 0.020
PBZ plan-3 C4 0.020
PBZ plan-3 C7 0.020
PBZ plan-3 C3 0.020
PBZ plan-3 C5 0.020
PBZ plan-3 C2 0.020
PBZ plan-3 C6 0.020
PBZ plan-3 C1 0.020
PBZ plan-3 H2 0.020
PBZ plan-3 H3 0.020
PBZ plan-3 H5 0.020
PBZ plan-3 H6 0.020
PBZ plan-3 N1 0.020
PBZ plan-3 HN11 0.020
PBZ plan-3 HN12 0.020
PBZ plan-4 N1 0.020
PBZ plan-4 C1 0.020
PBZ plan-4 HN11 0.020
PBZ plan-4 HN12 0.020
# ------------------------------------------------------
|
