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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
NFG NFG '2,4-DINITROPHENYL 2-DEOXY-2-FLUORO-B' non-polymer 37 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NFG
#
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
NFG O22 O O 0.000 0.000 0.000 0.000
NFG N2 N N 1.000 -0.973 0.682 -0.269
NFG O21 O O -1.000 -0.827 1.839 -0.620
NFG C14 C CR6 0.000 -2.332 0.105 -0.168
NFG C13 C CR16 0.000 -2.497 -1.208 0.231
NFG H13 H H 0.000 -1.631 -1.815 0.465
NFG C12 C CR6 0.000 -3.765 -1.748 0.331
NFG N1 N N 1.000 -3.940 -3.154 0.758
NFG O12 O O 0.000 -5.058 -3.629 0.845
NFG O11 O O -1.000 -2.967 -3.837 1.022
NFG C15 C CR16 0.000 -3.435 0.881 -0.474
NFG H15 H H 0.000 -3.304 1.909 -0.786
NFG C16 C CR16 0.000 -4.705 0.345 -0.381
NFG H16 H H 0.000 -5.569 0.953 -0.619
NFG C11 C CR6 0.000 -4.873 -0.973 0.019
NFG O1 O O2 0.000 -6.122 -1.504 0.111
NFG C1 C CH1 0.000 -7.037 -0.472 -0.263
NFG H1 H H 0.000 -6.767 -0.087 -1.256
NFG O5 O O2 0.000 -6.972 0.588 0.690
NFG C5 C CH1 0.000 -7.760 1.666 0.191
NFG H5 H H 0.000 -7.441 1.906 -0.833
NFG C6 C CH2 0.000 -7.568 2.893 1.084
NFG H62 H H 0.000 -7.800 2.630 2.118
NFG H61 H H 0.000 -8.236 3.691 0.753
NFG O6 O OH1 0.000 -6.213 3.338 0.996
NFG H6 H H 0.000 -6.092 4.114 1.561
NFG C4 C CH1 0.000 -9.237 1.268 0.183
NFG H4 H H 0.000 -9.552 1.004 1.203
NFG O4 O OH1 0.000 -10.025 2.362 -0.291
NFG H4O1 H H 0.000 -10.957 2.106 -0.302
NFG C3 C CH1 0.000 -9.426 0.061 -0.741
NFG H3 H H 0.000 -9.211 0.354 -1.779
NFG O3 O OH1 0.000 -10.769 -0.417 -0.646
NFG H3O1 H H 0.000 -10.879 -1.186 -1.221
NFG C2 C CH1 0.000 -8.455 -1.044 -0.308
NFG H2 H H 0.000 -8.735 -1.409 0.690
NFG F F F 0.000 -8.505 -2.100 -1.223
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
NFG O22 n/a N2 START
NFG N2 O22 C14 .
NFG O21 N2 . .
NFG C14 N2 C15 .
NFG C13 C14 C12 .
NFG H13 C13 . .
NFG C12 C13 N1 .
NFG N1 C12 O11 .
NFG O12 N1 . .
NFG O11 N1 . .
NFG C15 C14 C16 .
NFG H15 C15 . .
NFG C16 C15 C11 .
NFG H16 C16 . .
NFG C11 C16 O1 .
NFG O1 C11 C1 .
NFG C1 O1 O5 .
NFG H1 C1 . .
NFG O5 C1 C5 .
NFG C5 O5 C4 .
NFG H5 C5 . .
NFG C6 C5 O6 .
NFG H62 C6 . .
NFG H61 C6 . .
NFG O6 C6 H6 .
NFG H6 O6 . .
NFG C4 C5 C3 .
NFG H4 C4 . .
NFG O4 C4 H4O1 .
NFG H4O1 O4 . .
NFG C3 C4 C2 .
NFG H3 C3 . .
NFG O3 C3 H3O1 .
NFG H3O1 O3 . .
NFG C2 C3 F .
NFG H2 C2 . .
NFG F C2 . END
NFG C1 C2 . ADD
NFG C11 C12 . 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
NFG C1 O1 single 1.426 0.020
NFG C1 C2 single 1.524 0.020
NFG O5 C1 single 1.426 0.020
NFG H1 C1 single 1.099 0.020
NFG O1 C11 single 1.370 0.020
NFG F C2 single 1.370 0.020
NFG C2 C3 single 1.524 0.020
NFG H2 C2 single 1.099 0.020
NFG O3 C3 single 1.432 0.020
NFG C3 C4 single 1.524 0.020
NFG H3 C3 single 1.099 0.020
NFG H3O1 O3 single 0.967 0.020
NFG O4 C4 single 1.432 0.020
NFG C4 C5 single 1.524 0.020
NFG H4 C4 single 1.099 0.020
NFG H4O1 O4 single 0.967 0.020
NFG C6 C5 single 1.524 0.020
NFG C5 O5 single 1.426 0.020
NFG H5 C5 single 1.099 0.020
NFG O6 C6 single 1.432 0.020
NFG H62 C6 single 1.092 0.020
NFG H61 C6 single 1.092 0.020
NFG H6 O6 single 0.967 0.020
NFG C11 C12 double 1.487 0.020
NFG C11 C16 single 1.390 0.020
NFG N1 C12 single 1.400 0.020
NFG C12 C13 single 1.390 0.020
NFG O11 N1 single 1.400 0.020
NFG O12 N1 double 1.220 0.020
NFG C13 C14 double 1.390 0.020
NFG H13 C13 single 1.083 0.020
NFG C14 N2 single 1.400 0.020
NFG C15 C14 single 1.390 0.020
NFG O21 N2 single 1.400 0.020
NFG N2 O22 double 1.220 0.020
NFG C16 C15 double 1.390 0.020
NFG H15 C15 single 1.083 0.020
NFG H16 C16 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
NFG O22 N2 O21 120.000 3.000
NFG O22 N2 C14 120.000 3.000
NFG O21 N2 C14 120.000 3.000
NFG N2 C14 C13 120.000 3.000
NFG N2 C14 C15 120.000 3.000
NFG C13 C14 C15 120.000 3.000
NFG C14 C13 H13 120.000 3.000
NFG C14 C13 C12 120.000 3.000
NFG H13 C13 C12 120.000 3.000
NFG C13 C12 N1 120.000 3.000
NFG C13 C12 C11 120.000 3.000
NFG N1 C12 C11 120.000 3.000
NFG C12 N1 O12 120.000 3.000
NFG C12 N1 O11 120.000 3.000
NFG O12 N1 O11 120.000 3.000
NFG C14 C15 H15 120.000 3.000
NFG C14 C15 C16 120.000 3.000
NFG H15 C15 C16 120.000 3.000
NFG C15 C16 H16 120.000 3.000
NFG C15 C16 C11 120.000 3.000
NFG H16 C16 C11 120.000 3.000
NFG C16 C11 O1 120.000 3.000
NFG C16 C11 C12 120.000 3.000
NFG O1 C11 C12 120.000 3.000
NFG C11 O1 C1 120.000 3.000
NFG O1 C1 H1 109.470 3.000
NFG O1 C1 O5 109.470 3.000
NFG O1 C1 C2 109.470 3.000
NFG H1 C1 O5 109.470 3.000
NFG H1 C1 C2 108.340 3.000
NFG O5 C1 C2 109.470 3.000
NFG C1 O5 C5 111.800 3.000
NFG O5 C5 H5 109.470 3.000
NFG O5 C5 C6 109.470 3.000
NFG O5 C5 C4 109.470 3.000
NFG H5 C5 C6 108.340 3.000
NFG H5 C5 C4 108.340 3.000
NFG C6 C5 C4 111.000 3.000
NFG C5 C6 H62 109.470 3.000
NFG C5 C6 H61 109.470 3.000
NFG C5 C6 O6 109.470 3.000
NFG H62 C6 H61 107.900 3.000
NFG H62 C6 O6 109.470 3.000
NFG H61 C6 O6 109.470 3.000
NFG C6 O6 H6 109.470 3.000
NFG C5 C4 H4 108.340 3.000
NFG C5 C4 O4 109.470 3.000
NFG C5 C4 C3 111.000 3.000
NFG H4 C4 O4 109.470 3.000
NFG H4 C4 C3 108.340 3.000
NFG O4 C4 C3 109.470 3.000
NFG C4 O4 H4O1 109.470 3.000
NFG C4 C3 H3 108.340 3.000
NFG C4 C3 O3 109.470 3.000
NFG C4 C3 C2 111.000 3.000
NFG H3 C3 O3 109.470 3.000
NFG H3 C3 C2 108.340 3.000
NFG O3 C3 C2 109.470 3.000
NFG C3 O3 H3O1 109.470 3.000
NFG C3 C2 H2 108.340 3.000
NFG C3 C2 F 109.500 3.000
NFG C3 C2 C1 111.000 3.000
NFG H2 C2 F 109.500 3.000
NFG H2 C2 C1 108.340 3.000
NFG F C2 C1 109.500 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
NFG var_1 O22 N2 C14 C15 -179.994 20.000 1
NFG CONST_1 N2 C14 C13 C12 180.000 0.000 0
NFG CONST_2 C14 C13 C12 N1 180.000 0.000 0
NFG var_2 C13 C12 N1 O11 0.036 20.000 1
NFG CONST_3 N2 C14 C15 C16 180.000 0.000 0
NFG CONST_4 C14 C15 C16 C11 0.000 0.000 0
NFG CONST_5 C15 C16 C11 O1 180.000 0.000 0
NFG CONST_6 C16 C11 C12 C13 0.000 0.000 0
NFG var_3 C16 C11 O1 C1 0.002 20.000 1
NFG var_4 C11 O1 C1 O5 -64.977 20.000 1
NFG var_5 O1 C1 C2 C3 180.000 20.000 3
NFG var_6 O1 C1 O5 C5 180.000 20.000 1
NFG var_7 C1 O5 C5 C4 60.000 20.000 1
NFG var_8 O5 C5 C6 O6 64.868 20.000 3
NFG var_9 C5 C6 O6 H6 -179.979 20.000 1
NFG var_10 O5 C5 C4 C3 -60.000 20.000 3
NFG var_11 C5 C4 O4 H4O1 179.540 20.000 1
NFG var_12 C5 C4 C3 C2 60.000 20.000 3
NFG var_13 C4 C3 O3 H3O1 -179.194 20.000 1
NFG var_14 C4 C3 C2 F 180.000 20.000 3
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
NFG chir_01 C1 O1 C2 O5 negativ
NFG chir_02 C2 C1 F C3 positiv
NFG chir_03 C3 C2 O3 C4 negativ
NFG chir_04 C4 C3 O4 C5 positiv
NFG chir_05 C5 C4 C6 O5 negativ
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
NFG plan-1 C11 0.020
NFG plan-1 O1 0.020
NFG plan-1 C12 0.020
NFG plan-1 C16 0.020
NFG plan-1 C13 0.020
NFG plan-1 C14 0.020
NFG plan-1 C15 0.020
NFG plan-1 N1 0.020
NFG plan-1 H13 0.020
NFG plan-1 N2 0.020
NFG plan-1 H15 0.020
NFG plan-1 H16 0.020
NFG plan-2 N1 0.020
NFG plan-2 C12 0.020
NFG plan-2 O11 0.020
NFG plan-2 O12 0.020
NFG plan-3 N2 0.020
NFG plan-3 C14 0.020
NFG plan-3 O21 0.020
NFG plan-3 O22 0.020
# ------------------------------------------------------
|
