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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
DNQ DNQ '6,7-DINITROQUINOXALINE-2,3-DIONE ' non-polymer 20 18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DNQ
#
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
DNQ O6 O O 0.000 0.000 0.000 0.000
DNQ N4 N N 1.000 -0.925 0.789 0.065
DNQ O4 O O -1.000 -0.701 1.983 0.146
DNQ C8 C CR6 0.000 -2.321 0.297 0.045
DNQ C6 C CR16 0.000 -3.332 1.194 0.006
DNQ H61 H H 0.000 -3.119 2.255 -0.011
DNQ C4 C CR66 0.000 -4.675 0.735 -0.013
DNQ N2 N NRD6 0.000 -5.680 1.584 -0.046
DNQ C2 C CR6 0.000 -6.948 1.125 -0.063
DNQ O2 O O 0.000 -7.880 1.903 -0.094
DNQ C7 C CR6 0.000 -2.557 -1.093 0.059
DNQ N3 N N 1.000 -1.401 -2.017 0.097
DNQ O5 O O 0.000 -0.888 -2.306 1.163
DNQ O3 O O -1.000 -0.960 -2.483 -0.938
DNQ C5 C CR16 0.000 -3.807 -1.605 0.044
DNQ H51 H H 0.000 -3.956 -2.678 0.059
DNQ C3 C CR66 0.000 -4.923 -0.730 0.007
DNQ N1 N NRD6 0.000 -6.153 -1.201 -0.008
DNQ C1 C CR6 0.000 -7.198 -0.349 -0.043
DNQ O1 O O 0.000 -8.335 -0.777 -0.057
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
DNQ O6 n/a N4 START
DNQ N4 O6 C8 .
DNQ O4 N4 . .
DNQ C8 N4 C7 .
DNQ C6 C8 C4 .
DNQ H61 C6 . .
DNQ C4 C6 N2 .
DNQ N2 C4 C2 .
DNQ C2 N2 O2 .
DNQ O2 C2 . .
DNQ C7 C8 C5 .
DNQ N3 C7 O3 .
DNQ O5 N3 . .
DNQ O3 N3 . .
DNQ C5 C7 C3 .
DNQ H51 C5 . .
DNQ C3 C5 N1 .
DNQ N1 C3 C1 .
DNQ C1 N1 O1 .
DNQ O1 C1 . END
DNQ C1 C2 . ADD
DNQ C3 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
DNQ O1 C1 double 1.250 0.020
DNQ O2 C2 double 1.250 0.020
DNQ C1 C2 single 1.487 0.020
DNQ C1 N1 single 1.350 0.020
DNQ C2 N2 single 1.350 0.020
DNQ N1 C3 double 1.350 0.020
DNQ N2 C4 double 1.350 0.020
DNQ C3 C4 single 1.490 0.020
DNQ C3 C5 single 1.390 0.020
DNQ C4 C6 single 1.390 0.020
DNQ C5 C7 double 1.390 0.020
DNQ H51 C5 single 1.083 0.020
DNQ C6 C8 double 1.390 0.020
DNQ H61 C6 single 1.083 0.020
DNQ C7 C8 single 1.487 0.020
DNQ N3 C7 single 1.400 0.020
DNQ C8 N4 single 1.400 0.020
DNQ O3 N3 single 1.400 0.020
DNQ O5 N3 double 1.220 0.020
DNQ O4 N4 single 1.400 0.020
DNQ N4 O6 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
DNQ O6 N4 O4 120.000 3.000
DNQ O6 N4 C8 120.000 3.000
DNQ O4 N4 C8 120.000 3.000
DNQ N4 C8 C6 120.000 3.000
DNQ N4 C8 C7 120.000 3.000
DNQ C6 C8 C7 120.000 3.000
DNQ C8 C6 H61 120.000 3.000
DNQ C8 C6 C4 120.000 3.000
DNQ H61 C6 C4 120.000 3.000
DNQ C6 C4 N2 120.000 3.000
DNQ C6 C4 C3 120.000 3.000
DNQ N2 C4 C3 120.000 3.000
DNQ C4 N2 C2 120.000 3.000
DNQ N2 C2 O2 120.000 3.000
DNQ N2 C2 C1 120.000 3.000
DNQ O2 C2 C1 120.000 3.000
DNQ C8 C7 N3 120.000 3.000
DNQ C8 C7 C5 120.000 3.000
DNQ N3 C7 C5 120.000 3.000
DNQ C7 N3 O5 120.000 3.000
DNQ C7 N3 O3 120.000 3.000
DNQ O5 N3 O3 120.000 3.000
DNQ C7 C5 H51 120.000 3.000
DNQ C7 C5 C3 120.000 3.000
DNQ H51 C5 C3 120.000 3.000
DNQ C5 C3 N1 120.000 3.000
DNQ C5 C3 C4 120.000 3.000
DNQ N1 C3 C4 120.000 3.000
DNQ C3 N1 C1 120.000 3.000
DNQ N1 C1 O1 120.000 3.000
DNQ N1 C1 C2 120.000 3.000
DNQ O1 C1 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
DNQ var_1 O6 N4 C8 C7 5.045 20.000 1
DNQ CONST_1 N4 C8 C6 C4 180.000 0.000 0
DNQ CONST_2 C8 C6 C4 N2 180.000 0.000 0
DNQ CONST_3 C6 C4 N2 C2 180.000 0.000 0
DNQ CONST_4 C4 N2 C2 O2 180.000 0.000 0
DNQ CONST_5 N4 C8 C7 C5 180.000 0.000 0
DNQ var_2 C8 C7 N3 O3 -95.000 20.000 1
DNQ CONST_6 C8 C7 C5 C3 0.000 0.000 0
DNQ CONST_7 C7 C5 C3 N1 180.000 0.000 0
DNQ CONST_8 C5 C3 C4 C6 0.000 0.000 0
DNQ CONST_9 C5 C3 N1 C1 180.000 0.000 0
DNQ CONST_10 C3 N1 C1 O1 180.000 0.000 0
DNQ CONST_11 N1 C1 C2 N2 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
DNQ plan-1 C1 0.020
DNQ plan-1 O1 0.020
DNQ plan-1 C2 0.020
DNQ plan-1 N1 0.020
DNQ plan-1 N2 0.020
DNQ plan-1 O2 0.020
DNQ plan-1 C3 0.020
DNQ plan-1 C4 0.020
DNQ plan-1 C5 0.020
DNQ plan-1 C6 0.020
DNQ plan-1 C7 0.020
DNQ plan-1 C8 0.020
DNQ plan-1 H51 0.020
DNQ plan-1 H61 0.020
DNQ plan-1 N3 0.020
DNQ plan-1 N4 0.020
DNQ plan-2 N3 0.020
DNQ plan-2 C7 0.020
DNQ plan-2 O3 0.020
DNQ plan-2 O5 0.020
DNQ plan-3 N4 0.020
DNQ plan-3 C8 0.020
DNQ plan-3 O4 0.020
DNQ plan-3 O6 0.020
# ------------------------------------------------------
|
