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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
DPZ DPZ '3,5-DIAMINOPHTHALHYDRAZIDE ' non-polymer 22 14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DPZ
#
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
DPZ O11 O O 0.000 0.000 0.000 0.000
DPZ C10 C CR6 0.000 -0.997 0.000 0.695
DPZ N12 N NR16 0.000 -0.889 0.001 2.038
DPZ H12 H H 0.000 0.057 0.003 2.469
DPZ N1 N NR16 0.000 -2.011 0.001 2.868
DPZ H1 H H 0.000 -1.875 0.001 3.899
DPZ C9 C CR66 0.000 -2.340 0.000 0.075
DPZ C4 C CR66 0.000 -3.472 0.001 0.918
DPZ C2 C CR6 0.000 -3.264 0.000 2.375
DPZ O3 O O 0.000 -4.218 0.001 3.129
DPZ C8 C CR16 0.000 -2.502 -0.005 -1.298
DPZ H8 H H 0.000 -1.636 -0.013 -1.948
DPZ C7 C CR6 0.000 -3.787 0.001 -1.844
DPZ N13 N NH2 0.000 -3.950 0.001 -3.225
DPZ H132 H H 0.000 -3.141 0.001 -3.842
DPZ H131 H H 0.000 -4.879 0.000 -3.638
DPZ C6 C CR16 0.000 -4.901 0.001 -1.019
DPZ H6 H H 0.000 -5.893 0.002 -1.455
DPZ C5 C CR6 0.000 -4.754 0.001 0.363
DPZ N14 N NH2 0.000 -5.873 0.001 1.186
DPZ H142 H H 0.000 -5.797 -0.270 2.163
DPZ H141 H H 0.000 -6.783 0.271 0.822
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
DPZ O11 n/a C10 START
DPZ C10 O11 C9 .
DPZ N12 C10 N1 .
DPZ H12 N12 . .
DPZ N1 N12 H1 .
DPZ H1 N1 . .
DPZ C9 C10 C8 .
DPZ C4 C9 C2 .
DPZ C2 C4 O3 .
DPZ O3 C2 . .
DPZ C8 C9 C7 .
DPZ H8 C8 . .
DPZ C7 C8 C6 .
DPZ N13 C7 H131 .
DPZ H132 N13 . .
DPZ H131 N13 . .
DPZ C6 C7 C5 .
DPZ H6 C6 . .
DPZ C5 C6 N14 .
DPZ N14 C5 H141 .
DPZ H142 N14 . .
DPZ H141 N14 . END
DPZ N1 C2 . ADD
DPZ C4 C5 . 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
DPZ N1 C2 single 1.337 0.020
DPZ N1 N12 single 1.400 0.020
DPZ H1 N1 single 1.040 0.020
DPZ O3 C2 double 1.250 0.020
DPZ C2 C4 single 1.490 0.020
DPZ C4 C5 double 1.490 0.020
DPZ C4 C9 single 1.490 0.020
DPZ C5 C6 single 1.390 0.020
DPZ N14 C5 single 1.355 0.020
DPZ C6 C7 double 1.390 0.020
DPZ H6 C6 single 1.083 0.020
DPZ C7 C8 single 1.390 0.020
DPZ N13 C7 single 1.355 0.020
DPZ C8 C9 double 1.390 0.020
DPZ H8 C8 single 1.083 0.020
DPZ C9 C10 single 1.490 0.020
DPZ C10 O11 double 1.250 0.020
DPZ N12 C10 single 1.337 0.020
DPZ H12 N12 single 1.040 0.020
DPZ H131 N13 single 1.010 0.020
DPZ H132 N13 single 1.010 0.020
DPZ H141 N14 single 1.010 0.020
DPZ H142 N14 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
DPZ O11 C10 N12 120.000 3.000
DPZ O11 C10 C9 120.000 3.000
DPZ N12 C10 C9 120.000 3.000
DPZ C10 N12 H12 120.000 3.000
DPZ C10 N12 N1 120.000 3.000
DPZ H12 N12 N1 120.000 3.000
DPZ N12 N1 H1 120.000 3.000
DPZ N12 N1 C2 120.000 3.000
DPZ H1 N1 C2 120.000 3.000
DPZ C10 C9 C4 120.000 3.000
DPZ C10 C9 C8 120.000 3.000
DPZ C4 C9 C8 120.000 3.000
DPZ C9 C4 C2 120.000 3.000
DPZ C9 C4 C5 120.000 3.000
DPZ C2 C4 C5 120.000 3.000
DPZ C4 C2 O3 120.000 3.000
DPZ C4 C2 N1 120.000 3.000
DPZ O3 C2 N1 120.000 3.000
DPZ C9 C8 H8 120.000 3.000
DPZ C9 C8 C7 120.000 3.000
DPZ H8 C8 C7 120.000 3.000
DPZ C8 C7 N13 120.000 3.000
DPZ C8 C7 C6 120.000 3.000
DPZ N13 C7 C6 120.000 3.000
DPZ C7 N13 H132 120.000 3.000
DPZ C7 N13 H131 120.000 3.000
DPZ H132 N13 H131 120.000 3.000
DPZ C7 C6 H6 120.000 3.000
DPZ C7 C6 C5 120.000 3.000
DPZ H6 C6 C5 120.000 3.000
DPZ C6 C5 N14 120.000 3.000
DPZ C6 C5 C4 120.000 3.000
DPZ N14 C5 C4 120.000 3.000
DPZ C5 N14 H142 120.000 3.000
DPZ C5 N14 H141 120.000 3.000
DPZ H142 N14 H141 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
DPZ CONST_1 O11 C10 N12 N1 180.000 0.000 0
DPZ CONST_2 C10 N12 N1 C2 0.000 0.000 0
DPZ CONST_3 N12 N1 C2 C4 0.000 0.000 0
DPZ CONST_4 O11 C10 C9 C8 0.000 0.000 0
DPZ CONST_5 C10 C9 C4 C2 0.000 0.000 0
DPZ CONST_6 C9 C4 C5 C6 0.000 0.000 0
DPZ CONST_7 C9 C4 C2 O3 180.000 0.000 0
DPZ CONST_8 C10 C9 C8 C7 180.000 0.000 0
DPZ CONST_9 C9 C8 C7 C6 0.000 0.000 0
DPZ CONST_10 C8 C7 N13 H131 179.695 0.000 0
DPZ CONST_11 C8 C7 C6 C5 0.000 0.000 0
DPZ CONST_12 C7 C6 C5 N14 180.000 0.000 0
DPZ CONST_13 C6 C5 N14 H141 -18.006 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
DPZ plan-1 N1 0.020
DPZ plan-1 C2 0.020
DPZ plan-1 N12 0.020
DPZ plan-1 H1 0.020
DPZ plan-1 C10 0.020
DPZ plan-1 O3 0.020
DPZ plan-1 C4 0.020
DPZ plan-1 C5 0.020
DPZ plan-1 C9 0.020
DPZ plan-1 C6 0.020
DPZ plan-1 C7 0.020
DPZ plan-1 C8 0.020
DPZ plan-1 N14 0.020
DPZ plan-1 H6 0.020
DPZ plan-1 N13 0.020
DPZ plan-1 H8 0.020
DPZ plan-1 O11 0.020
DPZ plan-1 H12 0.020
DPZ plan-1 H142 0.020
DPZ plan-1 H141 0.020
DPZ plan-1 H132 0.020
DPZ plan-1 H131 0.020
DPZ plan-2 N13 0.020
DPZ plan-2 C7 0.020
DPZ plan-2 H131 0.020
DPZ plan-2 H132 0.020
DPZ plan-3 N14 0.020
DPZ plan-3 C5 0.020
DPZ plan-3 H141 0.020
DPZ plan-3 H142 0.020
# ------------------------------------------------------
|
