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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
NBZ NBZ 'NITROBENZENE ' non-polymer 14 9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NBZ
#
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
NBZ O2 O O 0.000 0.000 0.000 0.000
NBZ N1 N N 1.000 -0.904 -0.817 0.004
NBZ O1 O O -1.000 -0.649 -2.008 0.006
NBZ C6 C CR6 0.000 -2.313 -0.361 0.001
NBZ C1 C CR16 0.000 -2.603 0.990 0.006
NBZ H1 H H 0.000 -1.799 1.716 0.014
NBZ C5 C CR16 0.000 -3.339 -1.288 0.001
NBZ H5 H H 0.000 -3.112 -2.347 0.002
NBZ C4 C CR16 0.000 -4.654 -0.862 -0.002
NBZ H4 H H 0.000 -5.458 -1.588 -0.004
NBZ C3 C CR16 0.000 -4.943 0.489 -0.003
NBZ H3 H H 0.000 -5.974 0.822 -0.005
NBZ C2 C CR16 0.000 -3.918 1.415 -0.001
NBZ H2 H H 0.000 -4.144 2.474 -0.005
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
NBZ O2 n/a N1 START
NBZ N1 O2 C6 .
NBZ O1 N1 . .
NBZ C6 N1 C5 .
NBZ C1 C6 H1 .
NBZ H1 C1 . .
NBZ C5 C6 C4 .
NBZ H5 C5 . .
NBZ C4 C5 C3 .
NBZ H4 C4 . .
NBZ C3 C4 C2 .
NBZ H3 C3 . .
NBZ C2 C3 H2 .
NBZ H2 C2 . END
NBZ C1 C2 . 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
NBZ C1 C2 double 1.390 0.020
NBZ C1 C6 single 1.390 0.020
NBZ H1 C1 single 1.083 0.020
NBZ C2 C3 single 1.390 0.020
NBZ H2 C2 single 1.083 0.020
NBZ C3 C4 double 1.390 0.020
NBZ H3 C3 single 1.083 0.020
NBZ C4 C5 single 1.390 0.020
NBZ H4 C4 single 1.083 0.020
NBZ C5 C6 double 1.390 0.020
NBZ H5 C5 single 1.083 0.020
NBZ C6 N1 single 1.400 0.020
NBZ O1 N1 single 1.400 0.020
NBZ N1 O2 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
NBZ O2 N1 O1 120.000 3.000
NBZ O2 N1 C6 120.000 3.000
NBZ O1 N1 C6 120.000 3.000
NBZ N1 C6 C1 120.000 3.000
NBZ N1 C6 C5 120.000 3.000
NBZ C1 C6 C5 120.000 3.000
NBZ C6 C1 H1 120.000 3.000
NBZ C6 C1 C2 120.000 3.000
NBZ H1 C1 C2 120.000 3.000
NBZ C6 C5 H5 120.000 3.000
NBZ C6 C5 C4 120.000 3.000
NBZ H5 C5 C4 120.000 3.000
NBZ C5 C4 H4 120.000 3.000
NBZ C5 C4 C3 120.000 3.000
NBZ H4 C4 C3 120.000 3.000
NBZ C4 C3 H3 120.000 3.000
NBZ C4 C3 C2 120.000 3.000
NBZ H3 C3 C2 120.000 3.000
NBZ C3 C2 H2 120.000 3.000
NBZ C3 C2 C1 120.000 3.000
NBZ H2 C2 C1 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
NBZ var_1 O2 N1 C6 C5 179.728 20.000 1
NBZ CONST_1 N1 C6 C1 C2 180.000 0.000 0
NBZ CONST_2 C6 C1 C2 C3 0.000 0.000 0
NBZ CONST_3 N1 C6 C5 C4 180.000 0.000 0
NBZ CONST_4 C6 C5 C4 C3 0.000 0.000 0
NBZ CONST_5 C5 C4 C3 C2 0.000 0.000 0
NBZ CONST_6 C4 C3 C2 C1 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
NBZ plan-1 C1 0.020
NBZ plan-1 C2 0.020
NBZ plan-1 C6 0.020
NBZ plan-1 H1 0.020
NBZ plan-1 C3 0.020
NBZ plan-1 C4 0.020
NBZ plan-1 C5 0.020
NBZ plan-1 H2 0.020
NBZ plan-1 H3 0.020
NBZ plan-1 H4 0.020
NBZ plan-1 H5 0.020
NBZ plan-1 N1 0.020
NBZ plan-2 N1 0.020
NBZ plan-2 C6 0.020
NBZ plan-2 O1 0.020
NBZ plan-2 O2 0.020
# ------------------------------------------------------
|
