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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
NID NID '4-NITRO-INDEN-1-ONE ' non-polymer 18 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NID
#
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
NID ON2 O O 0.000 0.000 0.000 0.000
NID N N N 1.000 -0.933 -0.782 0.005
NID ON1 O O -1.000 -0.723 -1.982 0.009
NID C2 C CR6 0.000 -2.324 -0.274 0.000
NID C3 C CR16 0.000 -3.391 -1.167 0.001
NID H3 H H 0.000 -3.200 -2.233 0.004
NID C4 C CR16 0.000 -4.688 -0.704 -0.004
NID H4 H H 0.000 -5.512 -1.406 -0.005
NID C5 C CR16 0.000 -4.942 0.666 -0.008
NID H5 H H 0.000 -5.962 1.029 -0.012
NID C6 C CR56 0.000 -3.891 1.560 -0.007
NID C7 C CR56 0.000 -2.565 1.091 0.002
NID C8 C CR5 0.000 -3.815 3.047 -0.012
NID O1 O O 0.000 -4.750 3.822 -0.016
NID C9 C CR15 0.000 -2.383 3.395 -0.009
NID H9 H H 0.000 -1.978 4.400 -0.011
NID C1 C CR15 0.000 -1.663 2.264 -0.004
NID H1 H H 0.000 -0.581 2.216 -0.004
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
NID ON2 n/a N START
NID N ON2 C2 .
NID ON1 N . .
NID C2 N C3 .
NID C3 C2 C4 .
NID H3 C3 . .
NID C4 C3 C5 .
NID H4 C4 . .
NID C5 C4 C6 .
NID H5 C5 . .
NID C6 C5 C8 .
NID C7 C6 . .
NID C8 C6 C9 .
NID O1 C8 . .
NID C9 C8 C1 .
NID H9 C9 . .
NID C1 C9 H1 .
NID H1 C1 . END
NID C2 C7 . ADD
NID C7 C1 . 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
NID C2 C7 single 1.490 0.020
NID C3 C2 double 1.390 0.020
NID C2 N single 1.400 0.020
NID C7 C1 single 1.440 0.020
NID C7 C6 double 1.490 0.020
NID C1 C9 double 1.380 0.020
NID H1 C1 single 1.083 0.020
NID C9 C8 single 1.387 0.020
NID H9 C9 single 1.083 0.020
NID O1 C8 double 1.285 0.020
NID C8 C6 single 1.490 0.020
NID C6 C5 single 1.390 0.020
NID C5 C4 double 1.390 0.020
NID H5 C5 single 1.083 0.020
NID C4 C3 single 1.390 0.020
NID H4 C4 single 1.083 0.020
NID H3 C3 single 1.083 0.020
NID ON1 N single 1.400 0.020
NID N ON2 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
NID ON2 N ON1 120.000 3.000
NID ON2 N C2 120.000 3.000
NID ON1 N C2 120.000 3.000
NID N C2 C3 120.000 3.000
NID N C2 C7 120.000 3.000
NID C3 C2 C7 120.000 3.000
NID C2 C3 H3 120.000 3.000
NID C2 C3 C4 120.000 3.000
NID H3 C3 C4 120.000 3.000
NID C3 C4 H4 120.000 3.000
NID C3 C4 C5 120.000 3.000
NID H4 C4 C5 120.000 3.000
NID C4 C5 H5 120.000 3.000
NID C4 C5 C6 120.000 3.000
NID H5 C5 C6 120.000 3.000
NID C5 C6 C7 120.000 3.000
NID C5 C6 C8 126.000 3.000
NID C7 C6 C8 108.000 3.000
NID C6 C7 C2 120.000 3.000
NID C6 C7 C1 120.000 3.000
NID C2 C7 C1 132.000 3.000
NID C6 C8 O1 108.000 3.000
NID C6 C8 C9 108.000 3.000
NID O1 C8 C9 108.000 3.000
NID C8 C9 H9 126.000 3.000
NID C8 C9 C1 108.000 3.000
NID H9 C9 C1 126.000 3.000
NID C9 C1 H1 126.000 3.000
NID C9 C1 C7 108.000 3.000
NID H1 C1 C7 108.000 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
NID var_1 ON2 N C2 C3 179.728 20.000 1
NID CONST_1 N C2 C7 C6 180.000 0.000 0
NID CONST_2 N C2 C3 C4 180.000 0.000 0
NID CONST_3 C2 C3 C4 C5 0.000 0.000 0
NID CONST_4 C3 C4 C5 C6 0.000 0.000 0
NID CONST_5 C4 C5 C6 C8 180.000 0.000 0
NID CONST_6 C5 C6 C7 C2 0.000 0.000 0
NID CONST_7 C6 C7 C1 C9 0.000 0.000 0
NID CONST_8 C5 C6 C8 C9 180.000 0.000 0
NID CONST_9 C6 C8 C9 C1 0.000 0.000 0
NID CONST_10 C8 C9 C1 C7 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
NID plan-1 C2 0.020
NID plan-1 C7 0.020
NID plan-1 C3 0.020
NID plan-1 N 0.020
NID plan-1 C5 0.020
NID plan-1 C4 0.020
NID plan-1 C1 0.020
NID plan-1 C6 0.020
NID plan-1 C9 0.020
NID plan-1 C8 0.020
NID plan-1 H1 0.020
NID plan-1 H9 0.020
NID plan-1 O1 0.020
NID plan-1 H5 0.020
NID plan-1 H4 0.020
NID plan-1 H3 0.020
NID plan-2 N 0.020
NID plan-2 C2 0.020
NID plan-2 ON1 0.020
NID plan-2 ON2 0.020
# ------------------------------------------------------
|
