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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
APZ APZ '4-AMINOPHTHALHYDRAZIDE ' non-polymer 20 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_APZ
#
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
APZ O8 O O 0.000 0.000 0.000 0.000
APZ C3 C CR6 0.000 -1.007 0.000 0.679
APZ N7 N NR16 0.000 -0.920 0.000 2.023
APZ H7 H H 0.000 0.020 0.000 2.468
APZ N10 N NR16 0.000 -2.054 0.000 2.837
APZ H10 H H 0.000 -1.933 0.000 3.870
APZ C1 C CR66 0.000 -2.340 0.000 0.038
APZ C2 C CR66 0.000 -3.485 0.000 0.860
APZ C5 C CR6 0.000 -3.300 0.000 2.325
APZ O11 O O 0.000 -4.265 0.000 3.064
APZ C4 C CR16 0.000 -2.480 -0.005 -1.340
APZ H4 H H 0.000 -1.604 -0.013 -1.977
APZ C9 C CR6 0.000 -3.755 0.000 -1.901
APZ N13 N NH2 0.000 -3.903 0.001 -3.284
APZ H132 H H 0.000 -3.089 0.002 -3.893
APZ H131 H H 0.000 -4.828 0.001 -3.706
APZ C12 C CR16 0.000 -4.882 0.000 -1.085
APZ H12 H H 0.000 -5.869 0.000 -1.531
APZ C6 C CR16 0.000 -4.751 0.000 0.290
APZ H6 H H 0.000 -5.632 0.000 0.920
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
APZ O8 n/a C3 START
APZ C3 O8 C1 .
APZ N7 C3 N10 .
APZ H7 N7 . .
APZ N10 N7 H10 .
APZ H10 N10 . .
APZ C1 C3 C4 .
APZ C2 C1 C5 .
APZ C5 C2 O11 .
APZ O11 C5 . .
APZ C4 C1 C9 .
APZ H4 C4 . .
APZ C9 C4 C12 .
APZ N13 C9 H131 .
APZ H132 N13 . .
APZ H131 N13 . .
APZ C12 C9 C6 .
APZ H12 C12 . .
APZ C6 C12 H6 .
APZ H6 C6 . END
APZ N10 C5 . ADD
APZ C2 C6 . 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
APZ N10 C5 single 1.337 0.020
APZ N10 N7 single 1.400 0.020
APZ H10 N10 single 1.040 0.020
APZ O11 C5 double 1.250 0.020
APZ C5 C2 single 1.490 0.020
APZ C2 C6 double 1.390 0.020
APZ C2 C1 single 1.490 0.020
APZ C6 C12 single 1.390 0.020
APZ H6 C6 single 1.083 0.020
APZ C12 C9 double 1.390 0.020
APZ H12 C12 single 1.083 0.020
APZ C9 C4 single 1.390 0.020
APZ N13 C9 single 1.355 0.020
APZ C4 C1 double 1.390 0.020
APZ H4 C4 single 1.083 0.020
APZ C1 C3 single 1.490 0.020
APZ C3 O8 double 1.250 0.020
APZ N7 C3 single 1.337 0.020
APZ H7 N7 single 1.040 0.020
APZ H131 N13 single 1.010 0.020
APZ H132 N13 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
APZ O8 C3 N7 120.000 3.000
APZ O8 C3 C1 120.000 3.000
APZ N7 C3 C1 120.000 3.000
APZ C3 N7 H7 120.000 3.000
APZ C3 N7 N10 120.000 3.000
APZ H7 N7 N10 120.000 3.000
APZ N7 N10 H10 120.000 3.000
APZ N7 N10 C5 120.000 3.000
APZ H10 N10 C5 120.000 3.000
APZ C3 C1 C2 120.000 3.000
APZ C3 C1 C4 120.000 3.000
APZ C2 C1 C4 120.000 3.000
APZ C1 C2 C5 120.000 3.000
APZ C1 C2 C6 120.000 3.000
APZ C5 C2 C6 120.000 3.000
APZ C2 C5 O11 120.000 3.000
APZ C2 C5 N10 120.000 3.000
APZ O11 C5 N10 120.000 3.000
APZ C1 C4 H4 120.000 3.000
APZ C1 C4 C9 120.000 3.000
APZ H4 C4 C9 120.000 3.000
APZ C4 C9 N13 120.000 3.000
APZ C4 C9 C12 120.000 3.000
APZ N13 C9 C12 120.000 3.000
APZ C9 N13 H132 120.000 3.000
APZ C9 N13 H131 120.000 3.000
APZ H132 N13 H131 120.000 3.000
APZ C9 C12 H12 120.000 3.000
APZ C9 C12 C6 120.000 3.000
APZ H12 C12 C6 120.000 3.000
APZ C12 C6 H6 120.000 3.000
APZ C12 C6 C2 120.000 3.000
APZ H6 C6 C2 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
APZ CONST_1 O8 C3 N7 N10 180.000 0.000 0
APZ CONST_2 C3 N7 N10 C5 0.000 0.000 0
APZ CONST_3 N7 N10 C5 C2 0.000 0.000 0
APZ CONST_4 O8 C3 C1 C4 0.000 0.000 0
APZ CONST_5 C3 C1 C2 C5 0.000 0.000 0
APZ CONST_6 C1 C2 C6 C12 0.000 0.000 0
APZ CONST_7 C1 C2 C5 O11 180.000 0.000 0
APZ CONST_8 C3 C1 C4 C9 180.000 0.000 0
APZ CONST_9 C1 C4 C9 C12 0.000 0.000 0
APZ CONST_10 C4 C9 N13 H131 179.763 0.000 0
APZ CONST_11 C4 C9 C12 C6 0.000 0.000 0
APZ CONST_12 C9 C12 C6 C2 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
APZ plan-1 N10 0.020
APZ plan-1 C5 0.020
APZ plan-1 N7 0.020
APZ plan-1 H10 0.020
APZ plan-1 C3 0.020
APZ plan-1 O11 0.020
APZ plan-1 C2 0.020
APZ plan-1 C6 0.020
APZ plan-1 C1 0.020
APZ plan-1 C12 0.020
APZ plan-1 C9 0.020
APZ plan-1 C4 0.020
APZ plan-1 H6 0.020
APZ plan-1 H12 0.020
APZ plan-1 N13 0.020
APZ plan-1 H4 0.020
APZ plan-1 O8 0.020
APZ plan-1 H7 0.020
APZ plan-1 H132 0.020
APZ plan-1 H131 0.020
APZ plan-2 N13 0.020
APZ plan-2 C9 0.020
APZ plan-2 H131 0.020
APZ plan-2 H132 0.020
# ------------------------------------------------------
|
