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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
NI9 NI9 '3-FLUORO-1-(2-HYDROXY-2,2-DIPHOSPHON' non-polymer 29 18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NI9
#
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
NI9 F F F 0.000 0.000 0.000 0.000
NI9 C7 C CR6 0.000 -1.310 0.241 0.136
NI9 C3 C CR16 0.000 -2.200 -0.113 -0.867
NI9 H3 H H 0.000 -1.844 -0.589 -1.772
NI9 C4 C CR16 0.000 -1.802 0.851 1.286
NI9 H4 H H 0.000 -1.124 1.136 2.081
NI9 C6 C CR16 0.000 -3.166 1.094 1.412
NI9 H6 H H 0.000 -3.561 1.567 2.303
NI9 C5 C CR16 0.000 -4.011 0.718 0.377
NI9 H5 H H 0.000 -5.077 0.896 0.449
NI9 N N NR6 1.000 -3.498 0.138 -0.705
NI9 C2 C CH2 0.000 -4.423 -0.250 -1.792
NI9 H21 H H 0.000 -3.879 -0.172 -2.735
NI9 H22 H H 0.000 -5.252 0.461 -1.792
NI9 C1 C CT 0.000 -4.970 -1.679 -1.630
NI9 O2 O OH1 0.000 -5.657 -1.654 -0.367
NI9 HO2 H H 0.000 -6.034 -2.526 -0.187
NI9 P1 P P 0.000 -3.646 -2.894 -1.294
NI9 O6 O O 0.000 -2.853 -2.638 -0.046
NI9 O7 O OH1 0.000 -4.417 -4.316 -1.323
NI9 HO7 H H 0.000 -3.935 -5.134 -1.134
NI9 O4 O OH1 0.000 -2.792 -2.923 -2.665
NI9 HO4 H H 0.000 -2.001 -3.477 -2.732
NI9 P2 P P 0.000 -6.348 -2.029 -2.780
NI9 O5 O O 0.000 -6.927 -3.409 -2.674
NI9 O3 O OH1 0.000 -7.385 -0.818 -2.518
NI9 HO3 H H 0.000 -8.229 -0.792 -2.991
NI9 O1 O OH1 0.000 -5.733 -1.665 -4.231
NI9 HO1 H H 0.000 -6.262 -1.799 -5.030
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
NI9 F n/a C7 START
NI9 C7 F C4 .
NI9 C3 C7 H3 .
NI9 H3 C3 . .
NI9 C4 C7 C6 .
NI9 H4 C4 . .
NI9 C6 C4 C5 .
NI9 H6 C6 . .
NI9 C5 C6 N .
NI9 H5 C5 . .
NI9 N C5 C2 .
NI9 C2 N C1 .
NI9 H21 C2 . .
NI9 H22 C2 . .
NI9 C1 C2 P2 .
NI9 O2 C1 HO2 .
NI9 HO2 O2 . .
NI9 P1 C1 O4 .
NI9 O6 P1 . .
NI9 O7 P1 HO7 .
NI9 HO7 O7 . .
NI9 O4 P1 HO4 .
NI9 HO4 O4 . .
NI9 P2 C1 O1 .
NI9 O5 P2 . .
NI9 O3 P2 HO3 .
NI9 HO3 O3 . .
NI9 O1 P2 HO1 .
NI9 HO1 O1 . END
NI9 C3 N . 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
NI9 P2 C1 single 1.812 0.020
NI9 O2 C1 single 1.432 0.020
NI9 C1 C2 single 1.524 0.020
NI9 P1 C1 single 1.812 0.020
NI9 O1 P2 single 1.610 0.020
NI9 HO1 O1 single 0.967 0.020
NI9 HO2 O2 single 0.967 0.020
NI9 C2 N single 1.465 0.020
NI9 H21 C2 single 1.092 0.020
NI9 H22 C2 single 1.092 0.020
NI9 O3 P2 single 1.610 0.020
NI9 HO3 O3 single 0.967 0.020
NI9 C3 N double 1.337 0.020
NI9 C3 C7 single 1.390 0.020
NI9 H3 C3 single 1.083 0.020
NI9 O6 P1 double 1.480 0.020
NI9 O7 P1 single 1.610 0.020
NI9 O4 P1 single 1.610 0.020
NI9 O5 P2 double 1.480 0.020
NI9 HO4 O4 single 0.967 0.020
NI9 HO7 O7 single 0.967 0.020
NI9 N C5 single 1.337 0.020
NI9 C7 F single 1.345 0.020
NI9 C4 C7 double 1.390 0.020
NI9 C6 C4 single 1.390 0.020
NI9 H4 C4 single 1.083 0.020
NI9 C5 C6 double 1.390 0.020
NI9 H5 C5 single 1.083 0.020
NI9 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
NI9 F C7 C3 120.000 3.000
NI9 F C7 C4 120.000 3.000
NI9 C3 C7 C4 120.000 3.000
NI9 C7 C3 H3 120.000 3.000
NI9 C7 C3 N 120.000 3.000
NI9 H3 C3 N 120.000 3.000
NI9 C7 C4 H4 120.000 3.000
NI9 C7 C4 C6 120.000 3.000
NI9 H4 C4 C6 120.000 3.000
NI9 C4 C6 H6 120.000 3.000
NI9 C4 C6 C5 120.000 3.000
NI9 H6 C6 C5 120.000 3.000
NI9 C6 C5 H5 120.000 3.000
NI9 C6 C5 N 120.000 3.000
NI9 H5 C5 N 120.000 3.000
NI9 C5 N C2 120.000 3.000
NI9 C5 N C3 120.000 3.000
NI9 C2 N C3 120.000 3.000
NI9 N C2 H21 109.470 3.000
NI9 N C2 H22 109.470 3.000
NI9 N C2 C1 109.500 3.000
NI9 H21 C2 H22 107.900 3.000
NI9 H21 C2 C1 109.470 3.000
NI9 H22 C2 C1 109.470 3.000
NI9 C2 C1 O2 109.470 3.000
NI9 C2 C1 P1 109.500 3.000
NI9 C2 C1 P2 109.500 3.000
NI9 O2 C1 P1 109.500 3.000
NI9 O2 C1 P2 109.500 3.000
NI9 P1 C1 P2 109.500 3.000
NI9 C1 O2 HO2 109.470 3.000
NI9 C1 P1 O6 109.500 3.000
NI9 C1 P1 O7 109.500 3.000
NI9 C1 P1 O4 109.500 3.000
NI9 O6 P1 O7 109.500 3.000
NI9 O6 P1 O4 109.500 3.000
NI9 O7 P1 O4 109.500 3.000
NI9 P1 O7 HO7 120.000 3.000
NI9 P1 O4 HO4 120.000 3.000
NI9 C1 P2 O5 109.500 3.000
NI9 C1 P2 O3 109.500 3.000
NI9 C1 P2 O1 109.500 3.000
NI9 O5 P2 O3 109.500 3.000
NI9 O5 P2 O1 109.500 3.000
NI9 O3 P2 O1 109.500 3.000
NI9 P2 O3 HO3 120.000 3.000
NI9 P2 O1 HO1 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
NI9 CONST_1 F C7 C3 N 180.000 0.000 0
NI9 CONST_2 C7 C3 N C5 0.000 0.000 0
NI9 CONST_3 F C7 C4 C6 180.000 0.000 0
NI9 CONST_4 C7 C4 C6 C5 0.000 0.000 0
NI9 CONST_5 C4 C6 C5 N 0.000 0.000 0
NI9 CONST_6 C6 C5 N C2 180.000 0.000 0
NI9 var_1 C5 N C2 C1 -89.973 20.000 1
NI9 var_2 N C2 C1 P2 168.784 20.000 1
NI9 var_3 C2 C1 O2 HO2 -179.948 20.000 1
NI9 var_4 C2 C1 P1 O4 -67.028 20.000 1
NI9 var_5 C1 P1 O7 HO7 -177.524 20.000 1
NI9 var_6 C1 P1 O4 HO4 177.731 20.000 1
NI9 var_7 C2 C1 P2 O1 54.067 20.000 1
NI9 var_8 C1 P2 O3 HO3 -177.698 20.000 1
NI9 var_9 C1 P2 O1 HO1 177.576 20.000 1
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
NI9 chir_01 C1 O2 C2 P1 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
NI9 plan-1 C3 0.020
NI9 plan-1 N 0.020
NI9 plan-1 C7 0.020
NI9 plan-1 H3 0.020
NI9 plan-1 C4 0.020
NI9 plan-1 C5 0.020
NI9 plan-1 C6 0.020
NI9 plan-1 C2 0.020
NI9 plan-1 H4 0.020
NI9 plan-1 H5 0.020
NI9 plan-1 H6 0.020
NI9 plan-1 F 0.020
# ------------------------------------------------------
|
