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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
ISZ ISZ '4-(DIAZENYLCARBONYL)PYRIDINE ' non-polymer 15 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ISZ
#
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
ISZ O1 O O 0.000 0.000 0.000 0.000
ISZ C6 C C 0.000 -1.231 -0.014 -0.195
ISZ N2 N N 0.000 -1.843 0.670 -1.246
ISZ N3 N N 0.000 -1.033 1.289 -1.963
ISZ HN1 H H 0.000 -1.344 1.793 -2.713
ISZ C1 C CR6 0.000 -2.106 -0.763 0.692
ISZ C2 C CR16 0.000 -3.480 -0.776 0.472
ISZ H2 H H 0.000 -3.918 -0.233 -0.356
ISZ C3 C CR16 0.000 -1.573 -1.472 1.764
ISZ H3 H H 0.000 -0.507 -1.478 1.955
ISZ C5 C CR16 0.000 -2.448 -2.170 2.579
ISZ H5 H H 0.000 -2.035 -2.721 3.415
ISZ N1 N NRD6 0.000 -3.788 -2.206 2.397
ISZ C4 C CR16 0.000 -4.270 -1.505 1.345
ISZ H4 H H 0.000 -5.339 -1.515 1.175
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
ISZ O1 n/a C6 START
ISZ C6 O1 C1 .
ISZ N2 C6 N3 .
ISZ N3 N2 HN1 .
ISZ HN1 N3 . .
ISZ C1 C6 C3 .
ISZ C2 C1 H2 .
ISZ H2 C2 . .
ISZ C3 C1 C5 .
ISZ H3 C3 . .
ISZ C5 C3 N1 .
ISZ H5 C5 . .
ISZ N1 C5 C4 .
ISZ C4 N1 H4 .
ISZ H4 C4 . END
ISZ C2 C4 . 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
ISZ C2 C4 double 1.390 0.020
ISZ C2 C1 single 1.390 0.020
ISZ H2 C2 single 1.083 0.020
ISZ C4 N1 single 1.337 0.020
ISZ H4 C4 single 1.083 0.020
ISZ N1 C5 double 1.337 0.020
ISZ C5 C3 single 1.390 0.020
ISZ H5 C5 single 1.083 0.020
ISZ C3 C1 double 1.390 0.020
ISZ H3 C3 single 1.083 0.020
ISZ C1 C6 single 1.500 0.020
ISZ C6 O1 double 1.220 0.020
ISZ N2 C6 single 1.330 0.020
ISZ N3 N2 double 1.240 0.020
ISZ HN1 N3 single 0.954 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
ISZ O1 C6 N2 123.000 3.000
ISZ O1 C6 C1 120.500 3.000
ISZ N2 C6 C1 120.000 3.000
ISZ C6 N2 N3 120.000 3.000
ISZ N2 N3 HN1 120.000 3.000
ISZ C6 C1 C2 120.000 3.000
ISZ C6 C1 C3 120.000 3.000
ISZ C2 C1 C3 120.000 3.000
ISZ C1 C2 H2 120.000 3.000
ISZ C1 C2 C4 120.000 3.000
ISZ H2 C2 C4 120.000 3.000
ISZ C1 C3 H3 120.000 3.000
ISZ C1 C3 C5 120.000 3.000
ISZ H3 C3 C5 120.000 3.000
ISZ C3 C5 H5 120.000 3.000
ISZ C3 C5 N1 120.000 3.000
ISZ H5 C5 N1 120.000 3.000
ISZ C5 N1 C4 120.000 3.000
ISZ N1 C4 H4 120.000 3.000
ISZ N1 C4 C2 120.000 3.000
ISZ H4 C4 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
ISZ CONST_1 O1 C6 N2 N3 0.000 0.000 0
ISZ CONST_2 C6 N2 N3 HN1 179.984 0.000 0
ISZ var_1 O1 C6 C1 C3 -0.101 20.000 1
ISZ CONST_3 C6 C1 C2 C4 180.000 0.000 0
ISZ CONST_4 C1 C2 C4 N1 0.000 0.000 0
ISZ CONST_5 C6 C1 C3 C5 180.000 0.000 0
ISZ CONST_6 C1 C3 C5 N1 0.000 0.000 0
ISZ CONST_7 C3 C5 N1 C4 0.000 0.000 0
ISZ CONST_8 C5 N1 C4 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
ISZ plan-1 C2 0.020
ISZ plan-1 C4 0.020
ISZ plan-1 C1 0.020
ISZ plan-1 H2 0.020
ISZ plan-1 N1 0.020
ISZ plan-1 C5 0.020
ISZ plan-1 C3 0.020
ISZ plan-1 H4 0.020
ISZ plan-1 H5 0.020
ISZ plan-1 H3 0.020
ISZ plan-1 C6 0.020
ISZ plan-2 C6 0.020
ISZ plan-2 C1 0.020
ISZ plan-2 O1 0.020
ISZ plan-2 N2 0.020
ISZ plan-3 N2 0.020
ISZ plan-3 C6 0.020
ISZ plan-3 N3 0.020
ISZ plan-3 HN1 0.020
# ------------------------------------------------------
|
