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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
HNF HNF '7-nitro-9H-fluoren-2-ol ' non-polymer 26 17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HNF
#
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
HNF O3 O O 0.000 0.000 0.000 0.000
HNF N1 N N 1.000 -0.674 -1.015 0.000
HNF O2 O O -1.000 -0.132 -2.106 0.003
HNF C12 C CR6 0.000 -2.151 -0.923 -0.001
HNF C11 C CR16 0.000 -2.915 -2.076 0.000
HNF "HO3'" H H 0.000 -2.430 -3.044 0.003
HNF C10 C CR16 0.000 -4.292 -1.997 -0.002
HNF "H3'" H H 0.000 -4.886 -2.903 -0.001
HNF C7 C CR56 0.000 -4.919 -0.750 -0.005
HNF C4 C CR56 0.000 -6.355 -0.378 -0.007
HNF C3 C CR16 0.000 -7.509 -1.167 -0.006
HNF "H4'" H H 0.000 -7.426 -2.247 -0.004
HNF C2 C CR16 0.000 -8.751 -0.573 -0.008
HNF "H25'" H H 0.000 -9.643 -1.187 -0.008
HNF C13 C CR16 0.000 -2.765 0.317 -0.005
HNF H3 H H 0.000 -2.165 1.219 -0.006
HNF C8 C CR56 0.000 -4.141 0.405 -0.005
HNF C9 C CH2 0.000 -5.081 1.586 -0.007
HNF "H12'" H H 0.000 -4.939 2.200 -0.899
HNF "H22'" H H 0.000 -4.941 2.201 0.884
HNF C5 C CR56 0.000 -6.476 1.009 -0.008
HNF C6 C CR16 0.000 -7.721 1.600 -0.016
HNF "H1'" H H 0.000 -7.807 2.679 -0.027
HNF C1 C CR6 0.000 -8.864 0.811 -0.009
HNF O1 O OH1 0.000 -10.091 1.394 -0.010
HNF "H15'" H H 0.000 -10.382 1.532 0.902
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
HNF O3 n/a N1 START
HNF N1 O3 C12 .
HNF O2 N1 . .
HNF C12 N1 C13 .
HNF C11 C12 C10 .
HNF "HO3'" C11 . .
HNF C10 C11 C7 .
HNF "H3'" C10 . .
HNF C7 C10 C4 .
HNF C4 C7 C3 .
HNF C3 C4 C2 .
HNF "H4'" C3 . .
HNF C2 C3 "H25'" .
HNF "H25'" C2 . .
HNF C13 C12 C8 .
HNF H3 C13 . .
HNF C8 C13 C9 .
HNF C9 C8 C5 .
HNF "H12'" C9 . .
HNF "H22'" C9 . .
HNF C5 C9 C6 .
HNF C6 C5 C1 .
HNF "H1'" C6 . .
HNF C1 C6 O1 .
HNF O1 C1 "H15'" .
HNF "H15'" O1 . END
HNF C1 C2 . ADD
HNF C4 C5 . ADD
HNF C7 C8 . 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
HNF "H15'" O1 single 0.967 0.020
HNF C1 C2 single 1.390 0.020
HNF O1 C1 single 1.362 0.020
HNF "H25'" C2 single 1.083 0.020
HNF C2 C3 double 1.390 0.020
HNF "H4'" C3 single 1.083 0.020
HNF C3 C4 single 1.390 0.020
HNF C4 C5 double 1.490 0.020
HNF C6 C5 single 1.390 0.020
HNF C1 C6 double 1.390 0.020
HNF "H1'" C6 single 1.083 0.020
HNF C7 C10 single 1.390 0.020
HNF C4 C7 single 1.490 0.020
HNF C9 C8 single 1.457 0.020
HNF C7 C8 double 1.490 0.020
HNF C5 C9 single 1.457 0.020
HNF "H12'" C9 single 1.092 0.020
HNF "H22'" C9 single 1.092 0.020
HNF "H3'" C10 single 1.083 0.020
HNF C10 C11 double 1.390 0.020
HNF "HO3'" C11 single 1.083 0.020
HNF C11 C12 single 1.390 0.020
HNF C13 C12 double 1.390 0.020
HNF C8 C13 single 1.390 0.020
HNF H3 C13 single 1.083 0.020
HNF O2 N1 single 1.400 0.020
HNF C12 N1 single 1.400 0.020
HNF N1 O3 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
HNF O3 N1 O2 120.000 3.000
HNF O3 N1 C12 120.000 3.000
HNF O2 N1 C12 120.000 3.000
HNF N1 C12 C11 120.000 3.000
HNF N1 C12 C13 120.000 3.000
HNF C11 C12 C13 120.000 3.000
HNF C12 C11 "HO3'" 120.000 3.000
HNF C12 C11 C10 120.000 3.000
HNF "HO3'" C11 C10 120.000 3.000
HNF C11 C10 "H3'" 120.000 3.000
HNF C11 C10 C7 120.000 3.000
HNF "H3'" C10 C7 120.000 3.000
HNF C10 C7 C4 120.000 3.000
HNF C10 C7 C8 120.000 3.000
HNF C4 C7 C8 120.000 3.000
HNF C7 C4 C3 120.000 3.000
HNF C7 C4 C5 120.000 3.000
HNF C3 C4 C5 120.000 3.000
HNF C4 C3 "H4'" 120.000 3.000
HNF C4 C3 C2 120.000 3.000
HNF "H4'" C3 C2 120.000 3.000
HNF C3 C2 "H25'" 120.000 3.000
HNF C3 C2 C1 120.000 3.000
HNF "H25'" C2 C1 120.000 3.000
HNF C12 C13 H3 120.000 3.000
HNF C12 C13 C8 120.000 3.000
HNF H3 C13 C8 120.000 3.000
HNF C13 C8 C9 120.000 3.000
HNF C13 C8 C7 120.000 3.000
HNF C9 C8 C7 120.000 3.000
HNF C8 C9 "H12'" 109.500 3.000
HNF C8 C9 "H22'" 109.500 3.000
HNF C8 C9 C5 109.500 3.000
HNF "H12'" C9 "H22'" 107.900 3.000
HNF "H12'" C9 C5 109.500 3.000
HNF "H22'" C9 C5 109.500 3.000
HNF C9 C5 C6 120.000 3.000
HNF C9 C5 C4 120.000 3.000
HNF C6 C5 C4 120.000 3.000
HNF C5 C6 "H1'" 120.000 3.000
HNF C5 C6 C1 120.000 3.000
HNF "H1'" C6 C1 120.000 3.000
HNF C6 C1 O1 120.000 3.000
HNF C6 C1 C2 120.000 3.000
HNF O1 C1 C2 120.000 3.000
HNF C1 O1 "H15'" 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
HNF var_1 O3 N1 C12 C13 0.057 20.000 1
HNF CONST_1 N1 C12 C11 C10 180.000 0.000 0
HNF CONST_2 C12 C11 C10 C7 0.000 0.000 0
HNF CONST_3 C11 C10 C7 C4 180.000 0.000 0
HNF CONST_4 C10 C7 C8 C13 0.000 0.000 0
HNF CONST_5 C10 C7 C4 C3 0.000 0.000 0
HNF CONST_6 C7 C4 C5 C9 0.000 0.000 0
HNF CONST_7 C7 C4 C3 C2 180.000 0.000 0
HNF CONST_8 C4 C3 C2 C1 0.000 0.000 0
HNF CONST_9 N1 C12 C13 C8 180.000 0.000 0
HNF CONST_10 C12 C13 C8 C9 180.000 0.000 0
HNF CONST_11 C13 C8 C9 C5 180.000 0.000 0
HNF CONST_12 C8 C9 C5 C6 180.000 0.000 0
HNF CONST_13 C9 C5 C6 C1 180.000 0.000 0
HNF CONST_14 C5 C6 C1 O1 180.000 0.000 0
HNF CONST_15 C6 C1 C2 C3 0.000 0.000 0
HNF var_2 C6 C1 O1 "H15'" -90.371 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
HNF plan-1 C1 0.020
HNF plan-1 O1 0.020
HNF plan-1 C2 0.020
HNF plan-1 C6 0.020
HNF plan-1 C3 0.020
HNF plan-1 "H25'" 0.020
HNF plan-1 C4 0.020
HNF plan-1 "H4'" 0.020
HNF plan-1 C5 0.020
HNF plan-1 C7 0.020
HNF plan-1 C9 0.020
HNF plan-1 "H1'" 0.020
HNF plan-1 C8 0.020
HNF plan-1 C10 0.020
HNF plan-1 C11 0.020
HNF plan-1 C12 0.020
HNF plan-1 C13 0.020
HNF plan-1 "H3'" 0.020
HNF plan-1 "HO3'" 0.020
HNF plan-1 N1 0.020
HNF plan-1 H3 0.020
HNF plan-2 N1 0.020
HNF plan-2 C12 0.020
HNF plan-2 O2 0.020
HNF plan-2 O3 0.020
# ------------------------------------------------------
|
