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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
HS4 HS4 'N-oxo-2-[(4-phenylphenyl)sulfonylami' non-polymer 33 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HS4
#
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
HS4 O2 O O 0.000 0.000 0.000 0.000
HS4 N2 N N 0.000 -1.149 0.106 0.390
HS4 C14 C C 0.000 -2.105 -0.708 -0.100
HS4 O1 O O 0.000 -1.822 -1.544 -0.925
HS4 C12 C CH2 0.000 -3.526 -0.576 0.383
HS4 H12 H H 0.000 -3.893 0.428 0.162
HS4 H12A H H 0.000 -3.560 -0.745 1.462
HS4 N1 N NH1 0.000 -4.367 -1.567 -0.295
HS4 HN1 H H 0.000 -4.024 -2.040 -1.119
HS4 S1 S ST 0.000 -5.876 -1.912 0.290
HS4 O4 O OS 0.000 -6.440 -2.870 -0.594
HS4 O3 O OS 0.000 -5.725 -2.135 1.685
HS4 C13 C CR6 0.000 -6.846 -0.450 0.123
HS4 C11 C CR16 0.000 -6.887 0.472 1.154
HS4 H11 H H 0.000 -6.322 0.294 2.061
HS4 C8 C CR16 0.000 -7.645 1.619 1.029
HS4 H8 H H 0.000 -7.676 2.339 1.837
HS4 C2 C CR6 0.000 -8.370 1.847 -0.138
HS4 C5 C CR16 0.000 -8.330 0.912 -1.171
HS4 H5 H H 0.000 -8.896 1.082 -2.079
HS4 C10 C CR16 0.000 -7.568 -0.230 -1.036
HS4 H10 H H 0.000 -7.536 -0.957 -1.839
HS4 C1 C CR6 0.000 -9.187 3.077 -0.278
HS4 C3 C CR16 0.000 -9.913 3.306 -1.447
HS4 H3 H H 0.000 -9.879 2.587 -2.256
HS4 C6 C CR16 0.000 -10.675 4.450 -1.570
HS4 H6 H H 0.000 -11.245 4.624 -2.474
HS4 C9 C CR16 0.000 -10.711 5.374 -0.541
HS4 H9 H H 0.000 -11.307 6.272 -0.643
HS4 C7 C CR16 0.000 -9.989 5.154 0.618
HS4 H7 H H 0.000 -10.021 5.881 1.421
HS4 C4 C CR16 0.000 -9.228 4.011 0.754
HS4 H4 H H 0.000 -8.664 3.840 1.663
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
HS4 O2 n/a N2 START
HS4 N2 O2 C14 .
HS4 C14 N2 C12 .
HS4 O1 C14 . .
HS4 C12 C14 N1 .
HS4 H12 C12 . .
HS4 H12A C12 . .
HS4 N1 C12 S1 .
HS4 HN1 N1 . .
HS4 S1 N1 C13 .
HS4 O4 S1 . .
HS4 O3 S1 . .
HS4 C13 S1 C11 .
HS4 C11 C13 C8 .
HS4 H11 C11 . .
HS4 C8 C11 C2 .
HS4 H8 C8 . .
HS4 C2 C8 C1 .
HS4 C5 C2 C10 .
HS4 H5 C5 . .
HS4 C10 C5 H10 .
HS4 H10 C10 . .
HS4 C1 C2 C3 .
HS4 C3 C1 C6 .
HS4 H3 C3 . .
HS4 C6 C3 C9 .
HS4 H6 C6 . .
HS4 C9 C6 C7 .
HS4 H9 C9 . .
HS4 C7 C9 C4 .
HS4 H7 C7 . .
HS4 C4 C7 H4 .
HS4 H4 C4 . END
HS4 C13 C10 . ADD
HS4 C1 C4 . 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
HS4 O4 S1 double 1.436 0.020
HS4 O3 S1 double 1.436 0.020
HS4 S1 N1 single 1.600 0.020
HS4 C13 S1 single 1.595 0.020
HS4 N1 C12 single 1.450 0.020
HS4 C12 C14 single 1.510 0.020
HS4 O1 C14 double 1.220 0.020
HS4 C14 N2 single 1.330 0.020
HS4 N2 O2 double 1.220 0.020
HS4 C13 C10 double 1.390 0.020
HS4 C11 C13 single 1.390 0.020
HS4 C10 C5 single 1.390 0.020
HS4 C5 C2 double 1.390 0.020
HS4 C8 C11 double 1.390 0.020
HS4 C2 C8 single 1.390 0.020
HS4 C1 C2 single 1.487 0.020
HS4 C1 C4 double 1.390 0.020
HS4 C3 C1 single 1.390 0.020
HS4 C4 C7 single 1.390 0.020
HS4 C7 C9 double 1.390 0.020
HS4 C9 C6 single 1.390 0.020
HS4 C6 C3 double 1.390 0.020
HS4 HN1 N1 single 1.010 0.020
HS4 H12 C12 single 1.092 0.020
HS4 H12A C12 single 1.092 0.020
HS4 H10 C10 single 1.083 0.020
HS4 H5 C5 single 1.083 0.020
HS4 H11 C11 single 1.083 0.020
HS4 H8 C8 single 1.083 0.020
HS4 H4 C4 single 1.083 0.020
HS4 H7 C7 single 1.083 0.020
HS4 H9 C9 single 1.083 0.020
HS4 H6 C6 single 1.083 0.020
HS4 H3 C3 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
HS4 O2 N2 C14 120.000 3.000
HS4 N2 C14 O1 123.000 3.000
HS4 N2 C14 C12 116.500 3.000
HS4 O1 C14 C12 120.500 3.000
HS4 C14 C12 H12 109.470 3.000
HS4 C14 C12 H12A 109.470 3.000
HS4 C14 C12 N1 111.600 3.000
HS4 H12 C12 H12A 107.900 3.000
HS4 H12 C12 N1 109.470 3.000
HS4 H12A C12 N1 109.470 3.000
HS4 C12 N1 HN1 118.500 3.000
HS4 C12 N1 S1 120.000 3.000
HS4 HN1 N1 S1 120.000 3.000
HS4 N1 S1 O4 109.500 3.000
HS4 N1 S1 O3 109.500 3.000
HS4 N1 S1 C13 109.500 3.000
HS4 O4 S1 O3 109.500 3.000
HS4 O4 S1 C13 109.500 3.000
HS4 O3 S1 C13 109.500 3.000
HS4 S1 C13 C11 120.000 3.000
HS4 S1 C13 C10 120.000 3.000
HS4 C11 C13 C10 120.000 3.000
HS4 C13 C11 H11 120.000 3.000
HS4 C13 C11 C8 120.000 3.000
HS4 H11 C11 C8 120.000 3.000
HS4 C11 C8 H8 120.000 3.000
HS4 C11 C8 C2 120.000 3.000
HS4 H8 C8 C2 120.000 3.000
HS4 C8 C2 C5 120.000 3.000
HS4 C8 C2 C1 120.000 3.000
HS4 C5 C2 C1 120.000 3.000
HS4 C2 C5 H5 120.000 3.000
HS4 C2 C5 C10 120.000 3.000
HS4 H5 C5 C10 120.000 3.000
HS4 C5 C10 H10 120.000 3.000
HS4 C5 C10 C13 120.000 3.000
HS4 H10 C10 C13 120.000 3.000
HS4 C2 C1 C3 120.000 3.000
HS4 C2 C1 C4 120.000 3.000
HS4 C3 C1 C4 120.000 3.000
HS4 C1 C3 H3 120.000 3.000
HS4 C1 C3 C6 120.000 3.000
HS4 H3 C3 C6 120.000 3.000
HS4 C3 C6 H6 120.000 3.000
HS4 C3 C6 C9 120.000 3.000
HS4 H6 C6 C9 120.000 3.000
HS4 C6 C9 H9 120.000 3.000
HS4 C6 C9 C7 120.000 3.000
HS4 H9 C9 C7 120.000 3.000
HS4 C9 C7 H7 120.000 3.000
HS4 C9 C7 C4 120.000 3.000
HS4 H7 C7 C4 120.000 3.000
HS4 C7 C4 H4 120.000 3.000
HS4 C7 C4 C1 120.000 3.000
HS4 H4 C4 C1 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
HS4 CONST_1 O2 N2 C14 C12 180.000 0.000 0
HS4 var_1 N2 C14 C12 N1 -179.971 20.000 3
HS4 var_2 C14 C12 N1 S1 165.020 20.000 3
HS4 var_3 C12 N1 S1 C13 65.010 20.000 1
HS4 var_4 N1 S1 C13 C11 -90.246 20.000 1
HS4 CONST_2 S1 C13 C10 C5 180.000 0.000 0
HS4 CONST_3 S1 C13 C11 C8 180.000 0.000 0
HS4 CONST_4 C13 C11 C8 C2 0.000 0.000 0
HS4 CONST_5 C11 C8 C2 C1 180.000 0.000 0
HS4 CONST_6 C8 C2 C5 C10 0.000 0.000 0
HS4 CONST_7 C2 C5 C10 C13 0.000 0.000 0
HS4 CONST_8 C8 C2 C1 C3 180.000 0.000 0
HS4 CONST_9 C2 C1 C4 C7 180.000 0.000 0
HS4 CONST_10 C2 C1 C3 C6 180.000 0.000 0
HS4 CONST_11 C1 C3 C6 C9 0.000 0.000 0
HS4 CONST_12 C3 C6 C9 C7 0.000 0.000 0
HS4 CONST_13 C6 C9 C7 C4 0.000 0.000 0
HS4 CONST_14 C9 C7 C4 C1 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
HS4 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
HS4 plan-1 N1 0.020
HS4 plan-1 S1 0.020
HS4 plan-1 C12 0.020
HS4 plan-1 HN1 0.020
HS4 plan-2 C14 0.020
HS4 plan-2 C12 0.020
HS4 plan-2 O1 0.020
HS4 plan-2 N2 0.020
HS4 plan-3 N2 0.020
HS4 plan-3 C14 0.020
HS4 plan-3 O2 0.020
HS4 plan-4 C13 0.020
HS4 plan-4 S1 0.020
HS4 plan-4 C10 0.020
HS4 plan-4 C11 0.020
HS4 plan-4 C5 0.020
HS4 plan-4 C8 0.020
HS4 plan-4 C2 0.020
HS4 plan-4 H10 0.020
HS4 plan-4 H5 0.020
HS4 plan-4 H11 0.020
HS4 plan-4 H8 0.020
HS4 plan-4 C1 0.020
HS4 plan-5 C1 0.020
HS4 plan-5 C2 0.020
HS4 plan-5 C4 0.020
HS4 plan-5 C3 0.020
HS4 plan-5 C7 0.020
HS4 plan-5 C9 0.020
HS4 plan-5 C6 0.020
HS4 plan-5 H4 0.020
HS4 plan-5 H7 0.020
HS4 plan-5 H9 0.020
HS4 plan-5 H6 0.020
HS4 plan-5 H3 0.020
# ------------------------------------------------------
|
