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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
HFT HFT 'HYDROXYFLUTAMIDE ' non-polymer 31 20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HFT
#
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
HFT O10 O O 0.000 0.000 0.000 0.000
HFT C10 C C 0.000 -0.553 0.786 0.739
HFT C11 C CT 0.000 0.262 1.761 1.550
HFT O11 O OH1 0.000 1.651 1.564 1.275
HFT H11 H H 0.000 2.173 2.189 1.795
HFT C13 C CH3 0.000 -0.134 3.190 1.177
HFT H133 H H 0.000 0.048 3.351 0.146
HFT H132 H H 0.000 -1.164 3.337 1.380
HFT H131 H H 0.000 0.438 3.876 1.746
HFT C12 C CH3 0.000 -0.001 1.531 3.040
HFT H123 H H 0.000 0.273 0.541 3.299
HFT H122 H H 0.000 0.572 2.215 3.611
HFT H121 H H 0.000 -1.030 1.676 3.245
HFT N9 N NH1 0.000 -1.897 0.787 0.838
HFT HN9 H H 0.000 -2.363 1.494 1.388
HFT C1 C CR6 0.000 -2.648 -0.192 0.176
HFT C2 C CR16 0.000 -3.871 0.135 -0.392
HFT H2 H H 0.000 -4.248 1.148 -0.321
HFT C6 C CR16 0.000 -2.173 -1.495 0.094
HFT H6 H H 0.000 -1.222 -1.754 0.542
HFT C5 C CR16 0.000 -2.916 -2.459 -0.558
HFT H5 H H 0.000 -2.546 -3.475 -0.622
HFT C4 C CR6 0.000 -4.132 -2.129 -1.129
HFT N1 N N 1.000 -4.925 -3.164 -1.829
HFT O1 O O 0.000 -5.995 -2.874 -2.331
HFT O2 O O -1.000 -4.507 -4.306 -1.900
HFT C3 C CR6 0.000 -4.607 -0.833 -1.049
HFT C7 C CT 0.000 -5.931 -0.476 -1.673
HFT F1 F F 0.000 -6.196 0.881 -1.462
HFT F2 F F 0.000 -5.884 -0.735 -3.047
HFT F3 F F 0.000 -6.943 -1.245 -1.089
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
HFT O10 n/a C10 START
HFT C10 O10 N9 .
HFT C11 C10 C12 .
HFT O11 C11 H11 .
HFT H11 O11 . .
HFT C13 C11 H131 .
HFT H133 C13 . .
HFT H132 C13 . .
HFT H131 C13 . .
HFT C12 C11 H121 .
HFT H123 C12 . .
HFT H122 C12 . .
HFT H121 C12 . .
HFT N9 C10 C1 .
HFT HN9 N9 . .
HFT C1 N9 C6 .
HFT C2 C1 H2 .
HFT H2 C2 . .
HFT C6 C1 C5 .
HFT H6 C6 . .
HFT C5 C6 C4 .
HFT H5 C5 . .
HFT C4 C5 C3 .
HFT N1 C4 O2 .
HFT O1 N1 . .
HFT O2 N1 . .
HFT C3 C4 C7 .
HFT C7 C3 F3 .
HFT F1 C7 . .
HFT F2 C7 . .
HFT F3 C7 . END
HFT C3 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
HFT F1 C7 single 1.320 0.020
HFT F2 C7 single 1.320 0.020
HFT F3 C7 single 1.320 0.020
HFT C7 C3 single 1.500 0.020
HFT C3 C2 double 1.390 0.020
HFT C3 C4 single 1.487 0.020
HFT C2 C1 single 1.390 0.020
HFT H2 C2 single 1.083 0.020
HFT N1 C4 single 1.400 0.020
HFT C4 C5 double 1.390 0.020
HFT O2 N1 single 1.400 0.020
HFT O1 N1 double 1.220 0.020
HFT C5 C6 single 1.390 0.020
HFT H5 C5 single 1.083 0.020
HFT C6 C1 double 1.390 0.020
HFT H6 C6 single 1.083 0.020
HFT C1 N9 single 1.350 0.020
HFT N9 C10 single 1.330 0.020
HFT HN9 N9 single 1.010 0.020
HFT C10 O10 double 1.220 0.020
HFT C11 C10 single 1.507 0.020
HFT C12 C11 single 1.524 0.020
HFT C13 C11 single 1.524 0.020
HFT O11 C11 single 1.432 0.020
HFT H121 C12 single 1.059 0.020
HFT H122 C12 single 1.059 0.020
HFT H123 C12 single 1.059 0.020
HFT H131 C13 single 1.059 0.020
HFT H132 C13 single 1.059 0.020
HFT H133 C13 single 1.059 0.020
HFT H11 O11 single 0.967 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
HFT O10 C10 C11 120.500 3.000
HFT O10 C10 N9 123.000 3.000
HFT C11 C10 N9 116.500 3.000
HFT C10 C11 O11 109.470 3.000
HFT C10 C11 C13 109.470 3.000
HFT C10 C11 C12 109.470 3.000
HFT O11 C11 C13 109.470 3.000
HFT O11 C11 C12 109.470 3.000
HFT C13 C11 C12 111.000 3.000
HFT C11 O11 H11 109.470 3.000
HFT C11 C13 H133 109.470 3.000
HFT C11 C13 H132 109.470 3.000
HFT C11 C13 H131 109.470 3.000
HFT H133 C13 H132 109.470 3.000
HFT H133 C13 H131 109.470 3.000
HFT H132 C13 H131 109.470 3.000
HFT C11 C12 H123 109.470 3.000
HFT C11 C12 H122 109.470 3.000
HFT C11 C12 H121 109.470 3.000
HFT H123 C12 H122 109.470 3.000
HFT H123 C12 H121 109.470 3.000
HFT H122 C12 H121 109.470 3.000
HFT C10 N9 HN9 120.000 3.000
HFT C10 N9 C1 120.000 3.000
HFT HN9 N9 C1 120.000 3.000
HFT N9 C1 C2 120.000 3.000
HFT N9 C1 C6 120.000 3.000
HFT C2 C1 C6 120.000 3.000
HFT C1 C2 H2 120.000 3.000
HFT C1 C2 C3 120.000 3.000
HFT H2 C2 C3 120.000 3.000
HFT C1 C6 H6 120.000 3.000
HFT C1 C6 C5 120.000 3.000
HFT H6 C6 C5 120.000 3.000
HFT C6 C5 H5 120.000 3.000
HFT C6 C5 C4 120.000 3.000
HFT H5 C5 C4 120.000 3.000
HFT C5 C4 N1 120.000 3.000
HFT C5 C4 C3 120.000 3.000
HFT N1 C4 C3 120.000 3.000
HFT C4 N1 O1 120.000 3.000
HFT C4 N1 O2 120.000 3.000
HFT O1 N1 O2 120.000 3.000
HFT C4 C3 C7 120.000 3.000
HFT C4 C3 C2 120.000 3.000
HFT C7 C3 C2 120.000 3.000
HFT C3 C7 F1 109.470 3.000
HFT C3 C7 F2 109.470 3.000
HFT C3 C7 F3 109.470 3.000
HFT F1 C7 F2 109.470 3.000
HFT F1 C7 F3 109.470 3.000
HFT F2 C7 F3 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
HFT var_1 O10 C10 C11 C12 -119.962 20.000 1
HFT var_2 C10 C11 O11 H11 179.962 20.000 1
HFT var_3 C10 C11 C13 H131 -179.992 20.000 1
HFT var_4 C10 C11 C12 H121 -60.029 20.000 1
HFT CONST_1 O10 C10 N9 C1 0.000 0.000 0
HFT var_5 C10 N9 C1 C6 37.333 20.000 1
HFT CONST_2 N9 C1 C2 C3 180.000 0.000 0
HFT CONST_3 N9 C1 C6 C5 180.000 0.000 0
HFT CONST_4 C1 C6 C5 C4 0.000 0.000 0
HFT CONST_5 C6 C5 C4 C3 0.000 0.000 0
HFT var_6 C5 C4 N1 O2 0.036 20.000 1
HFT CONST_6 C5 C4 C3 C7 180.000 0.000 0
HFT CONST_7 C4 C3 C2 C1 0.000 0.000 0
HFT var_7 C4 C3 C7 F3 59.969 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
HFT chir_01 C7 F1 F2 F3 positiv
HFT chir_02 C11 C10 C12 C13 positiv
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
HFT plan-1 C3 0.020
HFT plan-1 C7 0.020
HFT plan-1 C2 0.020
HFT plan-1 C4 0.020
HFT plan-1 C5 0.020
HFT plan-1 C6 0.020
HFT plan-1 C1 0.020
HFT plan-1 H2 0.020
HFT plan-1 N1 0.020
HFT plan-1 H5 0.020
HFT plan-1 H6 0.020
HFT plan-1 N9 0.020
HFT plan-1 HN9 0.020
HFT plan-2 N1 0.020
HFT plan-2 C4 0.020
HFT plan-2 O2 0.020
HFT plan-2 O1 0.020
HFT plan-3 N9 0.020
HFT plan-3 C1 0.020
HFT plan-3 C10 0.020
HFT plan-3 HN9 0.020
HFT plan-4 C10 0.020
HFT plan-4 N9 0.020
HFT plan-4 O10 0.020
HFT plan-4 C11 0.020
HFT plan-4 HN9 0.020
# ------------------------------------------------------
|
