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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
CNI CNI '7-nitro-2,3-dioxo-2,3-dihydroquinoxa' non-polymer 19 17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CNI
#
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
CNI N17 N NS 0.000 0.000 0.000 0.000
CNI C C CSP 0.000 -1.124 -0.164 0.001
CNI C8 C CR6 0.000 -2.541 -0.370 0.001
CNI C6 C CR16 0.000 -3.195 -0.549 -1.194
CNI H6 H H 0.000 -2.639 -0.532 -2.123
CNI C4 C CR66 0.000 -4.595 -0.755 -1.213
CNI N2 N NRD6 0.000 -5.231 -0.928 -2.356
CNI C2 C CR6 0.000 -6.566 -1.113 -2.361
CNI O2 O O 0.000 -7.157 -1.273 -3.410
CNI C7 C CR6 0.000 -3.261 -0.386 1.276
CNI N3 N N 1.000 -2.514 -0.187 2.538
CNI O5 O O -1.000 -1.308 -0.013 2.510
CNI O3 O O 0.000 -3.103 -0.197 3.603
CNI C5 C CR16 0.000 -4.597 -0.577 1.320
CNI H5 H H 0.000 -5.116 -0.586 2.270
CNI C3 C CR66 0.000 -5.338 -0.773 0.073
CNI N1 N NRD6 0.000 -6.643 -0.947 0.090
CNI C1 C CR6 0.000 -7.315 -1.121 -1.066
CNI O1 O O 0.000 -8.517 -1.287 -1.056
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
CNI N17 n/a C START
CNI C N17 C8 .
CNI C8 C C7 .
CNI C6 C8 C4 .
CNI H6 C6 . .
CNI C4 C6 N2 .
CNI N2 C4 C2 .
CNI C2 N2 O2 .
CNI O2 C2 . .
CNI C7 C8 C5 .
CNI N3 C7 O3 .
CNI O5 N3 . .
CNI O3 N3 . .
CNI C5 C7 C3 .
CNI H5 C5 . .
CNI C3 C5 N1 .
CNI N1 C3 C1 .
CNI C1 N1 O1 .
CNI O1 C1 . END
CNI C1 C2 . ADD
CNI 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
CNI C1 C2 single 1.487 0.020
CNI O1 C1 double 1.250 0.020
CNI C1 N1 single 1.350 0.020
CNI O2 C2 double 1.250 0.020
CNI C2 N2 single 1.350 0.020
CNI C3 C4 single 1.490 0.020
CNI C3 C5 single 1.390 0.020
CNI N1 C3 double 1.350 0.020
CNI C4 C6 single 1.390 0.020
CNI N2 C4 double 1.350 0.020
CNI C5 C7 double 1.390 0.020
CNI H5 C5 single 1.083 0.020
CNI C6 C8 double 1.390 0.020
CNI H6 C6 single 1.083 0.020
CNI C7 C8 single 1.487 0.020
CNI C8 C single 1.285 0.020
CNI N3 C7 single 1.400 0.020
CNI O3 N3 double 1.220 0.020
CNI O5 N3 single 1.400 0.020
CNI C N17 triple 1.158 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
CNI N17 C C8 180.000 3.000
CNI C C8 C6 120.000 3.000
CNI C C8 C7 120.000 3.000
CNI C6 C8 C7 120.000 3.000
CNI C8 C6 H6 120.000 3.000
CNI C8 C6 C4 120.000 3.000
CNI H6 C6 C4 120.000 3.000
CNI C6 C4 N2 120.000 3.000
CNI C6 C4 C3 120.000 3.000
CNI N2 C4 C3 120.000 3.000
CNI C4 N2 C2 120.000 3.000
CNI N2 C2 O2 120.000 3.000
CNI N2 C2 C1 120.000 3.000
CNI O2 C2 C1 120.000 3.000
CNI C8 C7 N3 120.000 3.000
CNI C8 C7 C5 120.000 3.000
CNI N3 C7 C5 120.000 3.000
CNI C7 N3 O5 120.000 3.000
CNI C7 N3 O3 120.000 3.000
CNI O5 N3 O3 120.000 3.000
CNI C7 C5 H5 120.000 3.000
CNI C7 C5 C3 120.000 3.000
CNI H5 C5 C3 120.000 3.000
CNI C5 C3 N1 120.000 3.000
CNI C5 C3 C4 120.000 3.000
CNI N1 C3 C4 120.000 3.000
CNI C3 N1 C1 120.000 3.000
CNI N1 C1 O1 120.000 3.000
CNI N1 C1 C2 120.000 3.000
CNI 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
CNI var_1 N17 C C8 C7 -0.339 20.000 1
CNI CONST_1 C C8 C6 C4 180.000 0.000 0
CNI CONST_2 C8 C6 C4 N2 180.000 0.000 0
CNI CONST_3 C6 C4 N2 C2 180.000 0.000 0
CNI CONST_4 C4 N2 C2 O2 180.000 0.000 0
CNI CONST_5 C C8 C7 C5 180.000 0.000 0
CNI var_2 C8 C7 N3 O3 179.975 20.000 1
CNI CONST_6 C8 C7 C5 C3 0.000 0.000 0
CNI CONST_7 C7 C5 C3 N1 180.000 0.000 0
CNI CONST_8 C5 C3 C4 C6 0.000 0.000 0
CNI CONST_9 C5 C3 N1 C1 180.000 0.000 0
CNI CONST_10 C3 N1 C1 O1 180.000 0.000 0
CNI 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
CNI plan-1 C1 0.020
CNI plan-1 C2 0.020
CNI plan-1 O1 0.020
CNI plan-1 N1 0.020
CNI plan-1 N2 0.020
CNI plan-1 O2 0.020
CNI plan-1 C4 0.020
CNI plan-1 C3 0.020
CNI plan-1 C5 0.020
CNI plan-1 C6 0.020
CNI plan-1 C8 0.020
CNI plan-1 C7 0.020
CNI plan-1 H5 0.020
CNI plan-1 H6 0.020
CNI plan-1 C 0.020
CNI plan-1 N3 0.020
CNI plan-2 N3 0.020
CNI plan-2 C7 0.020
CNI plan-2 O3 0.020
CNI plan-2 O5 0.020
# ------------------------------------------------------
|
