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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
2BF 2BF 'ALPHA-BENZYL-AMINOBENZYL-PHOSPHONIC ' non-polymer 35 19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2BF
#
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
2BF O1P O O 0.000 0.000 0.000 0.000
2BF P P P 0.000 -1.076 -1.007 0.140
2BF O2P O OH1 0.000 -0.467 -2.478 -0.094
2BF HOP2 H H 0.000 -0.048 -2.699 -0.938
2BF O3P O OH1 0.000 -1.706 -0.916 1.619
2BF HOP3 H H 0.000 -2.115 -0.093 1.920
2BF C7 C CH1 0.000 -2.376 -0.682 -1.095
2BF H7 H H 0.000 -3.175 -1.429 -0.991
2BF C5 C CR6 0.000 -1.786 -0.767 -2.479
2BF C4 C CR16 0.000 -1.770 -1.975 -3.151
2BF H4 H H 0.000 -2.182 -2.861 -2.683
2BF C3 C CR16 0.000 -1.229 -2.053 -4.421
2BF H3 H H 0.000 -1.217 -3.000 -4.947
2BF C2 C CR16 0.000 -0.704 -0.924 -5.018
2BF H2 H H 0.000 -0.279 -0.985 -6.013
2BF C6 C CR16 0.000 -1.265 0.363 -3.079
2BF H6 H H 0.000 -1.284 1.311 -2.556
2BF C1 C CR16 0.000 -0.719 0.285 -4.347
2BF H1 H H 0.000 -0.304 1.170 -4.814
2BF N N NH1 0.000 -2.930 0.660 -0.881
2BF HN H H 0.000 -2.602 1.521 -1.296
2BF C19 C CH2 0.000 -4.054 0.508 0.053
2BF H191 H H 0.000 -3.692 0.082 0.991
2BF H192 H H 0.000 -4.802 -0.158 -0.384
2BF C8 C CR6 0.000 -4.673 1.856 0.317
2BF C13 C CR16 0.000 -4.215 2.634 1.364
2BF H13 H H 0.000 -3.414 2.272 1.996
2BF C12 C CR16 0.000 -4.780 3.872 1.604
2BF H12 H H 0.000 -4.416 4.484 2.420
2BF C11 C CR16 0.000 -5.809 4.329 0.804
2BF H11 H H 0.000 -6.255 5.297 0.995
2BF C10 C CR16 0.000 -6.270 3.550 -0.241
2BF H10 H H 0.000 -7.075 3.909 -0.870
2BF C9 C CR16 0.000 -5.702 2.313 -0.483
2BF H9 H H 0.000 -6.064 1.702 -1.301
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
2BF O1P n/a P START
2BF P O1P C7 .
2BF O2P P HOP2 .
2BF HOP2 O2P . .
2BF O3P P HOP3 .
2BF HOP3 O3P . .
2BF C7 P N .
2BF H7 C7 . .
2BF C5 C7 C6 .
2BF C4 C5 C3 .
2BF H4 C4 . .
2BF C3 C4 C2 .
2BF H3 C3 . .
2BF C2 C3 H2 .
2BF H2 C2 . .
2BF C6 C5 C1 .
2BF H6 C6 . .
2BF C1 C6 H1 .
2BF H1 C1 . .
2BF N C7 C19 .
2BF HN N . .
2BF C19 N C8 .
2BF H191 C19 . .
2BF H192 C19 . .
2BF C8 C19 C13 .
2BF C13 C8 C12 .
2BF H13 C13 . .
2BF C12 C13 C11 .
2BF H12 C12 . .
2BF C11 C12 C10 .
2BF H11 C11 . .
2BF C10 C11 C9 .
2BF H10 C10 . .
2BF C9 C10 H9 .
2BF H9 C9 . END
2BF C1 C2 . ADD
2BF C8 C9 . 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
2BF C1 C2 double 1.390 0.020
2BF C1 C6 single 1.390 0.020
2BF H1 C1 single 1.083 0.020
2BF C2 C3 single 1.390 0.020
2BF H2 C2 single 1.083 0.020
2BF C3 C4 double 1.390 0.020
2BF H3 C3 single 1.083 0.020
2BF C4 C5 single 1.390 0.020
2BF H4 C4 single 1.083 0.020
2BF C6 C5 double 1.390 0.020
2BF C5 C7 single 1.480 0.020
2BF H6 C6 single 1.083 0.020
2BF C7 P single 1.815 0.020
2BF N C7 single 1.450 0.020
2BF H7 C7 single 1.099 0.020
2BF C8 C9 double 1.390 0.020
2BF C13 C8 single 1.390 0.020
2BF C8 C19 single 1.511 0.020
2BF C9 C10 single 1.390 0.020
2BF H9 C9 single 1.083 0.020
2BF C10 C11 double 1.390 0.020
2BF H10 C10 single 1.083 0.020
2BF C11 C12 single 1.390 0.020
2BF H11 C11 single 1.083 0.020
2BF C12 C13 double 1.390 0.020
2BF H12 C12 single 1.083 0.020
2BF H13 C13 single 1.083 0.020
2BF P O1P double 1.480 0.020
2BF O2P P single 1.610 0.020
2BF O3P P single 1.610 0.020
2BF HOP2 O2P single 0.967 0.020
2BF HOP3 O3P single 0.967 0.020
2BF C19 N single 1.450 0.020
2BF HN N single 1.010 0.020
2BF H191 C19 single 1.092 0.020
2BF H192 C19 single 1.092 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
2BF O1P P O2P 109.500 3.000
2BF O1P P O3P 109.500 3.000
2BF O1P P C7 109.500 3.000
2BF O2P P O3P 109.500 3.000
2BF O2P P C7 109.500 3.000
2BF O3P P C7 109.500 3.000
2BF P O2P HOP2 120.000 3.000
2BF P O3P HOP3 120.000 3.000
2BF P C7 H7 109.500 3.000
2BF P C7 C5 109.500 3.000
2BF P C7 N 109.500 3.000
2BF H7 C7 C5 109.470 3.000
2BF H7 C7 N 108.550 3.000
2BF C5 C7 N 109.470 3.000
2BF C7 C5 C4 120.000 3.000
2BF C7 C5 C6 120.000 3.000
2BF C4 C5 C6 120.000 3.000
2BF C5 C4 H4 120.000 3.000
2BF C5 C4 C3 120.000 3.000
2BF H4 C4 C3 120.000 3.000
2BF C4 C3 H3 120.000 3.000
2BF C4 C3 C2 120.000 3.000
2BF H3 C3 C2 120.000 3.000
2BF C3 C2 H2 120.000 3.000
2BF C3 C2 C1 120.000 3.000
2BF H2 C2 C1 120.000 3.000
2BF C5 C6 H6 120.000 3.000
2BF C5 C6 C1 120.000 3.000
2BF H6 C6 C1 120.000 3.000
2BF C6 C1 H1 120.000 3.000
2BF C6 C1 C2 120.000 3.000
2BF H1 C1 C2 120.000 3.000
2BF C7 N HN 118.500 3.000
2BF C7 N C19 120.000 3.000
2BF HN N C19 118.500 3.000
2BF N C19 H191 109.470 3.000
2BF N C19 H192 109.470 3.000
2BF N C19 C8 109.500 3.000
2BF H191 C19 H192 107.900 3.000
2BF H191 C19 C8 109.470 3.000
2BF H192 C19 C8 109.470 3.000
2BF C19 C8 C13 120.000 3.000
2BF C19 C8 C9 120.000 3.000
2BF C13 C8 C9 120.000 3.000
2BF C8 C13 H13 120.000 3.000
2BF C8 C13 C12 120.000 3.000
2BF H13 C13 C12 120.000 3.000
2BF C13 C12 H12 120.000 3.000
2BF C13 C12 C11 120.000 3.000
2BF H12 C12 C11 120.000 3.000
2BF C12 C11 H11 120.000 3.000
2BF C12 C11 C10 120.000 3.000
2BF H11 C11 C10 120.000 3.000
2BF C11 C10 H10 120.000 3.000
2BF C11 C10 C9 120.000 3.000
2BF H10 C10 C9 120.000 3.000
2BF C10 C9 H9 120.000 3.000
2BF C10 C9 C8 120.000 3.000
2BF H9 C9 C8 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
2BF var_1 O1P P O2P HOP2 -60.023 20.000 1
2BF var_2 O1P P O3P HOP3 60.059 20.000 1
2BF var_3 O1P P C7 N -59.979 20.000 1
2BF var_4 P C7 C5 C6 -90.320 20.000 1
2BF CONST_1 C7 C5 C4 C3 180.000 0.000 0
2BF CONST_2 C5 C4 C3 C2 0.000 0.000 0
2BF CONST_3 C4 C3 C2 C1 0.000 0.000 0
2BF CONST_4 C7 C5 C6 C1 180.000 0.000 0
2BF CONST_5 C5 C6 C1 C2 0.000 0.000 0
2BF CONST_6 C6 C1 C2 C3 0.000 0.000 0
2BF var_5 P C7 N C19 -90.043 20.000 3
2BF var_6 C7 N C19 C8 -179.985 20.000 3
2BF var_7 N C19 C8 C13 -90.215 20.000 2
2BF CONST_7 C19 C8 C9 C10 180.000 0.000 0
2BF CONST_8 C19 C8 C13 C12 180.000 0.000 0
2BF CONST_9 C8 C13 C12 C11 0.000 0.000 0
2BF CONST_10 C13 C12 C11 C10 0.000 0.000 0
2BF CONST_11 C12 C11 C10 C9 0.000 0.000 0
2BF CONST_12 C11 C10 C9 C8 0.000 0.000 0
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
2BF chir_01 C7 C5 P N 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
2BF plan-1 C1 0.020
2BF plan-1 C2 0.020
2BF plan-1 C6 0.020
2BF plan-1 H1 0.020
2BF plan-1 C3 0.020
2BF plan-1 C4 0.020
2BF plan-1 C5 0.020
2BF plan-1 H2 0.020
2BF plan-1 H3 0.020
2BF plan-1 H4 0.020
2BF plan-1 C7 0.020
2BF plan-1 H6 0.020
2BF plan-2 C8 0.020
2BF plan-2 C9 0.020
2BF plan-2 C13 0.020
2BF plan-2 C19 0.020
2BF plan-2 C10 0.020
2BF plan-2 C11 0.020
2BF plan-2 C12 0.020
2BF plan-2 H9 0.020
2BF plan-2 H10 0.020
2BF plan-2 H11 0.020
2BF plan-2 H12 0.020
2BF plan-2 H13 0.020
2BF plan-3 N 0.020
2BF plan-3 C7 0.020
2BF plan-3 C19 0.020
2BF plan-3 HN 0.020
# ------------------------------------------------------
|
