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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
HS6 HS6 '2-[(4-fluorophenyl)sulfonylamino]-N-' non-polymer 23 16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HS6
#
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
HS6 F1 F F 0.000 0.000 0.000 0.000
HS6 C4 C CR6 0.000 -1.279 -0.429 -0.058
HS6 C2 C CR16 0.000 -1.821 -1.137 1.002
HS6 H2 H H 0.000 -1.220 -1.347 1.878
HS6 C1 C CR16 0.000 -3.131 -1.575 0.941
HS6 H1 H H 0.000 -3.555 -2.128 1.770
HS6 C7 C CR16 0.000 -2.048 -0.166 -1.180
HS6 H7 H H 0.000 -1.623 0.383 -2.011
HS6 C5 C CR16 0.000 -3.356 -0.606 -1.237
HS6 H5 H H 0.000 -3.958 -0.401 -2.114
HS6 C3 C CR6 0.000 -3.899 -1.307 -0.177
HS6 S1 S ST 0.000 -5.568 -1.866 -0.252
HS6 O4 O OS 0.000 -5.663 -2.968 0.640
HS6 O3 O OS 0.000 -5.901 -1.952 -1.631
HS6 N1 N NH1 0.000 -6.517 -0.667 0.384
HS6 HN1 H H 0.000 -7.032 -0.830 1.237
HS6 C6 C CH2 0.000 -6.609 0.629 -0.292
HS6 H6 H H 0.000 -6.741 0.472 -1.364
HS6 H6A H H 0.000 -5.691 1.195 -0.119
HS6 C8 C C 0.000 -7.785 1.398 0.254
HS6 O2 O O 0.000 -8.474 0.913 1.119
HS6 N2 N N 0.000 -8.066 2.627 -0.222
HS6 O1 O O 0.000 -9.016 3.248 0.220
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
HS6 F1 n/a C4 START
HS6 C4 F1 C7 .
HS6 C2 C4 C1 .
HS6 H2 C2 . .
HS6 C1 C2 H1 .
HS6 H1 C1 . .
HS6 C7 C4 C5 .
HS6 H7 C7 . .
HS6 C5 C7 C3 .
HS6 H5 C5 . .
HS6 C3 C5 S1 .
HS6 S1 C3 N1 .
HS6 O4 S1 . .
HS6 O3 S1 . .
HS6 N1 S1 C6 .
HS6 HN1 N1 . .
HS6 C6 N1 C8 .
HS6 H6 C6 . .
HS6 H6A C6 . .
HS6 C8 C6 N2 .
HS6 O2 C8 . .
HS6 N2 C8 O1 .
HS6 O1 N2 . END
HS6 C3 C1 . 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
HS6 O4 S1 double 1.436 0.020
HS6 O3 S1 double 1.436 0.020
HS6 N1 S1 single 1.600 0.020
HS6 S1 C3 single 1.595 0.020
HS6 C6 N1 single 1.450 0.020
HS6 C8 C6 single 1.510 0.020
HS6 O2 C8 double 1.220 0.020
HS6 N2 C8 single 1.330 0.020
HS6 O1 N2 double 1.220 0.020
HS6 C3 C1 double 1.390 0.020
HS6 C3 C5 single 1.390 0.020
HS6 C1 C2 single 1.390 0.020
HS6 C5 C7 double 1.390 0.020
HS6 C7 C4 single 1.390 0.020
HS6 C4 F1 single 1.345 0.020
HS6 C2 C4 double 1.390 0.020
HS6 HN1 N1 single 1.010 0.020
HS6 H6 C6 single 1.092 0.020
HS6 H6A C6 single 1.092 0.020
HS6 H1 C1 single 1.083 0.020
HS6 H5 C5 single 1.083 0.020
HS6 H7 C7 single 1.083 0.020
HS6 H2 C2 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
HS6 F1 C4 C2 120.000 3.000
HS6 F1 C4 C7 120.000 3.000
HS6 C2 C4 C7 120.000 3.000
HS6 C4 C2 H2 120.000 3.000
HS6 C4 C2 C1 120.000 3.000
HS6 H2 C2 C1 120.000 3.000
HS6 C2 C1 H1 120.000 3.000
HS6 C2 C1 C3 120.000 3.000
HS6 H1 C1 C3 120.000 3.000
HS6 C4 C7 H7 120.000 3.000
HS6 C4 C7 C5 120.000 3.000
HS6 H7 C7 C5 120.000 3.000
HS6 C7 C5 H5 120.000 3.000
HS6 C7 C5 C3 120.000 3.000
HS6 H5 C5 C3 120.000 3.000
HS6 C5 C3 S1 120.000 3.000
HS6 C5 C3 C1 120.000 3.000
HS6 S1 C3 C1 120.000 3.000
HS6 C3 S1 O4 109.500 3.000
HS6 C3 S1 O3 109.500 3.000
HS6 C3 S1 N1 109.500 3.000
HS6 O4 S1 O3 109.500 3.000
HS6 O4 S1 N1 109.500 3.000
HS6 O3 S1 N1 109.500 3.000
HS6 S1 N1 HN1 120.000 3.000
HS6 S1 N1 C6 120.000 3.000
HS6 HN1 N1 C6 118.500 3.000
HS6 N1 C6 H6 109.470 3.000
HS6 N1 C6 H6A 109.470 3.000
HS6 N1 C6 C8 111.600 3.000
HS6 H6 C6 H6A 107.900 3.000
HS6 H6 C6 C8 109.470 3.000
HS6 H6A C6 C8 109.470 3.000
HS6 C6 C8 O2 120.500 3.000
HS6 C6 C8 N2 116.500 3.000
HS6 O2 C8 N2 123.000 3.000
HS6 C8 N2 O1 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
HS6 CONST_1 F1 C4 C2 C1 180.000 0.000 0
HS6 CONST_2 C4 C2 C1 C3 0.000 0.000 0
HS6 CONST_3 F1 C4 C7 C5 180.000 0.000 0
HS6 CONST_4 C4 C7 C5 C3 0.000 0.000 0
HS6 CONST_5 C7 C5 C3 S1 180.000 0.000 0
HS6 CONST_6 C5 C3 C1 C2 0.000 0.000 0
HS6 var_1 C5 C3 S1 N1 -90.320 20.000 1
HS6 var_2 C3 S1 N1 C6 64.978 20.000 1
HS6 var_3 S1 N1 C6 C8 164.990 20.000 3
HS6 var_4 N1 C6 C8 N2 -179.989 20.000 3
HS6 CONST_7 C6 C8 N2 O1 180.000 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
HS6 chir_01 S1 O4 O3 N1 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
HS6 plan-1 N1 0.020
HS6 plan-1 S1 0.020
HS6 plan-1 C6 0.020
HS6 plan-1 HN1 0.020
HS6 plan-2 C8 0.020
HS6 plan-2 C6 0.020
HS6 plan-2 O2 0.020
HS6 plan-2 N2 0.020
HS6 plan-3 N2 0.020
HS6 plan-3 C8 0.020
HS6 plan-3 O1 0.020
HS6 plan-4 C3 0.020
HS6 plan-4 S1 0.020
HS6 plan-4 C1 0.020
HS6 plan-4 C5 0.020
HS6 plan-4 C7 0.020
HS6 plan-4 C4 0.020
HS6 plan-4 C2 0.020
HS6 plan-4 H1 0.020
HS6 plan-4 H5 0.020
HS6 plan-4 H7 0.020
HS6 plan-4 F1 0.020
HS6 plan-4 H2 0.020
# ------------------------------------------------------
|
