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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
DNF DNF '2,4-DINITROPHENOL ' non-polymer 17 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DNF
#
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
DNF O42 O O -1.000 0.000 0.000 0.000
DNF N4 N N 1.000 -1.053 -0.611 -0.003
DNF O41 O O 0.000 -1.051 -1.829 -0.011
DNF C4 C CR6 0.000 -2.337 0.127 0.002
DNF C3 C CR16 0.000 -3.532 -0.567 -0.002
DNF H3 H H 0.000 -3.528 -1.650 -0.012
DNF C2 C CR6 0.000 -4.731 0.119 0.009
DNF N2 N N 1.000 -6.010 -0.625 0.004
DNF O22 O O -1.000 -6.007 -1.843 -0.008
DNF O21 O O 0.000 -7.067 -0.019 0.013
DNF C5 C CR16 0.000 -2.338 1.510 0.011
DNF H5 H H 0.000 -1.400 2.052 0.015
DNF C6 C CR16 0.000 -3.534 2.201 0.015
DNF H6 H H 0.000 -3.534 3.284 0.021
DNF C1 C CR6 0.000 -4.735 1.507 0.011
DNF O1 O OH1 0.000 -5.912 2.184 0.015
DNF HO1 H H 0.000 -6.191 2.350 -0.895
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
DNF O42 n/a N4 START
DNF N4 O42 C4 .
DNF O41 N4 . .
DNF C4 N4 C5 .
DNF C3 C4 C2 .
DNF H3 C3 . .
DNF C2 C3 N2 .
DNF N2 C2 O21 .
DNF O22 N2 . .
DNF O21 N2 . .
DNF C5 C4 C6 .
DNF H5 C5 . .
DNF C6 C5 C1 .
DNF H6 C6 . .
DNF C1 C6 O1 .
DNF O1 C1 HO1 .
DNF HO1 O1 . END
DNF 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
DNF O1 C1 single 1.362 0.020
DNF C1 C2 single 1.487 0.020
DNF C1 C6 double 1.390 0.020
DNF HO1 O1 single 0.967 0.020
DNF N2 C2 single 1.400 0.020
DNF C2 C3 double 1.390 0.020
DNF O21 N2 double 1.220 0.020
DNF O22 N2 single 1.400 0.020
DNF C3 C4 single 1.390 0.020
DNF H3 C3 single 1.083 0.020
DNF C4 N4 single 1.400 0.020
DNF C5 C4 double 1.390 0.020
DNF O41 N4 double 1.220 0.020
DNF N4 O42 single 1.400 0.020
DNF C6 C5 single 1.390 0.020
DNF H5 C5 single 1.083 0.020
DNF H6 C6 single 1.083 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
DNF O42 N4 O41 120.000 3.000
DNF O42 N4 C4 120.000 3.000
DNF O41 N4 C4 120.000 3.000
DNF N4 C4 C3 120.000 3.000
DNF N4 C4 C5 120.000 3.000
DNF C3 C4 C5 120.000 3.000
DNF C4 C3 H3 120.000 3.000
DNF C4 C3 C2 120.000 3.000
DNF H3 C3 C2 120.000 3.000
DNF C3 C2 N2 120.000 3.000
DNF C3 C2 C1 120.000 3.000
DNF N2 C2 C1 120.000 3.000
DNF C2 N2 O22 120.000 3.000
DNF C2 N2 O21 120.000 3.000
DNF O22 N2 O21 120.000 3.000
DNF C4 C5 H5 120.000 3.000
DNF C4 C5 C6 120.000 3.000
DNF H5 C5 C6 120.000 3.000
DNF C5 C6 H6 120.000 3.000
DNF C5 C6 C1 120.000 3.000
DNF H6 C6 C1 120.000 3.000
DNF C6 C1 O1 120.000 3.000
DNF C6 C1 C2 120.000 3.000
DNF O1 C1 C2 120.000 3.000
DNF C1 O1 HO1 109.470 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
DNF var_1 O42 N4 C4 C5 -0.054 20.000 1
DNF CONST_1 N4 C4 C3 C2 180.000 0.000 0
DNF CONST_2 C4 C3 C2 N2 180.000 0.000 0
DNF var_2 C3 C2 N2 O21 179.984 20.000 1
DNF CONST_3 N4 C4 C5 C6 180.000 0.000 0
DNF CONST_4 C4 C5 C6 C1 0.000 0.000 0
DNF CONST_5 C5 C6 C1 O1 180.000 0.000 0
DNF CONST_6 C6 C1 C2 C3 0.000 0.000 0
DNF var_3 C6 C1 O1 HO1 89.993 20.000 1
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
DNF plan-1 C1 0.020
DNF plan-1 O1 0.020
DNF plan-1 C2 0.020
DNF plan-1 C6 0.020
DNF plan-1 C3 0.020
DNF plan-1 C4 0.020
DNF plan-1 C5 0.020
DNF plan-1 N2 0.020
DNF plan-1 H3 0.020
DNF plan-1 N4 0.020
DNF plan-1 H5 0.020
DNF plan-1 H6 0.020
DNF plan-2 N2 0.020
DNF plan-2 C2 0.020
DNF plan-2 O21 0.020
DNF plan-2 O22 0.020
DNF plan-3 N4 0.020
DNF plan-3 C4 0.020
DNF plan-3 O41 0.020
DNF plan-3 O42 0.020
# ------------------------------------------------------
|
