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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
HS3 HS3 '(2R)-3-hydroxy-2-[(4-methoxyphenyl)s' non-polymer 31 19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HS3
#
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
HS3 O2 O OS 0.000 0.000 0.000 0.000
HS3 S1 S ST 0.000 -0.976 -0.712 -0.747
HS3 O1 O OS 0.000 -0.776 -2.035 -1.227
HS3 N2 N NH1 0.000 -1.321 0.218 -2.073
HS3 HN2 H H 0.000 -1.330 -0.198 -2.993
HS3 C9 C CH1 0.000 -1.614 1.645 -1.911
HS3 H9 H H 0.000 -1.144 2.012 -0.988
HS3 C7 C CH2 0.000 -3.127 1.849 -1.829
HS3 H7 H H 0.000 -3.342 2.899 -1.619
HS3 H7A H H 0.000 -3.535 1.228 -1.029
HS3 O4 O OH1 0.000 -3.726 1.479 -3.073
HS3 HO4 H H 0.000 -4.682 1.608 -3.022
HS3 C8 C C 0.000 -1.067 2.407 -3.091
HS3 N1 N N 0.000 -1.225 3.743 -3.161
HS3 O6 O O 0.000 -0.787 4.360 -4.116
HS3 O3 O O 0.000 -0.493 1.819 -3.976
HS3 C3 C CR6 0.000 -2.429 -0.759 0.249
HS3 C1 C CR16 0.000 -2.623 0.194 1.231
HS3 H1 H H 0.000 -1.881 0.966 1.390
HS3 C2 C CR16 0.000 -3.764 0.163 2.009
HS3 H2 H H 0.000 -3.920 0.916 2.772
HS3 C4 C CR6 0.000 -4.710 -0.832 1.813
HS3 O5 O O2 0.000 -5.830 -0.868 2.581
HS3 C10 C CH3 0.000 -5.970 0.152 3.572
HS3 H10B H H 0.000 -5.975 1.102 3.104
HS3 H10A H H 0.000 -6.879 0.013 4.098
HS3 H10 H H 0.000 -5.159 0.099 4.251
HS3 C5 C CR16 0.000 -4.509 -1.791 0.831
HS3 H5 H H 0.000 -5.246 -2.570 0.676
HS3 C6 C CR16 0.000 -3.370 -1.753 0.051
HS3 H6 H H 0.000 -3.214 -2.501 -0.716
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
HS3 O2 n/a S1 START
HS3 S1 O2 C3 .
HS3 O1 S1 . .
HS3 N2 S1 C9 .
HS3 HN2 N2 . .
HS3 C9 N2 C8 .
HS3 H9 C9 . .
HS3 C7 C9 O4 .
HS3 H7 C7 . .
HS3 H7A C7 . .
HS3 O4 C7 HO4 .
HS3 HO4 O4 . .
HS3 C8 C9 O3 .
HS3 N1 C8 O6 .
HS3 O6 N1 . .
HS3 O3 C8 . .
HS3 C3 S1 C1 .
HS3 C1 C3 C2 .
HS3 H1 C1 . .
HS3 C2 C1 C4 .
HS3 H2 C2 . .
HS3 C4 C2 C5 .
HS3 O5 C4 C10 .
HS3 C10 O5 H10 .
HS3 H10B C10 . .
HS3 H10A C10 . .
HS3 H10 C10 . .
HS3 C5 C4 C6 .
HS3 H5 C5 . .
HS3 C6 C5 H6 .
HS3 H6 C6 . END
HS3 C3 C6 . 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
HS3 O3 C8 double 1.220 0.020
HS3 N1 C8 single 1.330 0.020
HS3 C8 C9 single 1.500 0.020
HS3 O6 N1 double 1.220 0.020
HS3 C7 C9 single 1.524 0.020
HS3 C9 N2 single 1.450 0.020
HS3 O4 C7 single 1.432 0.020
HS3 N2 S1 single 1.600 0.020
HS3 O1 S1 double 1.436 0.020
HS3 S1 O2 double 1.436 0.020
HS3 C3 S1 single 1.595 0.020
HS3 C3 C6 double 1.390 0.020
HS3 C1 C3 single 1.390 0.020
HS3 C6 C5 single 1.390 0.020
HS3 C5 C4 double 1.390 0.020
HS3 C4 C2 single 1.390 0.020
HS3 O5 C4 single 1.370 0.020
HS3 C2 C1 double 1.390 0.020
HS3 C10 O5 single 1.426 0.020
HS3 H9 C9 single 1.099 0.020
HS3 H7 C7 single 1.092 0.020
HS3 H7A C7 single 1.092 0.020
HS3 HO4 O4 single 0.967 0.020
HS3 HN2 N2 single 1.010 0.020
HS3 H6 C6 single 1.083 0.020
HS3 H5 C5 single 1.083 0.020
HS3 H2 C2 single 1.083 0.020
HS3 H1 C1 single 1.083 0.020
HS3 H10 C10 single 1.059 0.020
HS3 H10A C10 single 1.059 0.020
HS3 H10B C10 single 1.059 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
HS3 O2 S1 O1 109.500 3.000
HS3 O2 S1 N2 109.500 3.000
HS3 O2 S1 C3 109.500 3.000
HS3 O1 S1 N2 109.500 3.000
HS3 O1 S1 C3 109.500 3.000
HS3 N2 S1 C3 109.500 3.000
HS3 S1 N2 HN2 120.000 3.000
HS3 S1 N2 C9 120.000 3.000
HS3 HN2 N2 C9 118.500 3.000
HS3 N2 C9 H9 108.550 3.000
HS3 N2 C9 C7 110.000 3.000
HS3 N2 C9 C8 111.600 3.000
HS3 H9 C9 C7 108.340 3.000
HS3 H9 C9 C8 108.810 3.000
HS3 C7 C9 C8 109.470 3.000
HS3 C9 C7 H7 109.470 3.000
HS3 C9 C7 H7A 109.470 3.000
HS3 C9 C7 O4 109.470 3.000
HS3 H7 C7 H7A 107.900 3.000
HS3 H7 C7 O4 109.470 3.000
HS3 H7A C7 O4 109.470 3.000
HS3 C7 O4 HO4 109.470 3.000
HS3 C9 C8 N1 116.500 3.000
HS3 C9 C8 O3 120.500 3.000
HS3 N1 C8 O3 123.000 3.000
HS3 C8 N1 O6 120.000 3.000
HS3 S1 C3 C1 120.000 3.000
HS3 S1 C3 C6 120.000 3.000
HS3 C1 C3 C6 120.000 3.000
HS3 C3 C1 H1 120.000 3.000
HS3 C3 C1 C2 120.000 3.000
HS3 H1 C1 C2 120.000 3.000
HS3 C1 C2 H2 120.000 3.000
HS3 C1 C2 C4 120.000 3.000
HS3 H2 C2 C4 120.000 3.000
HS3 C2 C4 O5 120.000 3.000
HS3 C2 C4 C5 120.000 3.000
HS3 O5 C4 C5 120.000 3.000
HS3 C4 O5 C10 120.000 3.000
HS3 O5 C10 H10B 109.470 3.000
HS3 O5 C10 H10A 109.470 3.000
HS3 O5 C10 H10 109.470 3.000
HS3 H10B C10 H10A 109.470 3.000
HS3 H10B C10 H10 109.470 3.000
HS3 H10A C10 H10 109.470 3.000
HS3 C4 C5 H5 120.000 3.000
HS3 C4 C5 C6 120.000 3.000
HS3 H5 C5 C6 120.000 3.000
HS3 C5 C6 H6 120.000 3.000
HS3 C5 C6 C3 120.000 3.000
HS3 H6 C6 C3 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
HS3 var_1 O2 S1 N2 C9 -48.505 20.000 1
HS3 var_2 S1 N2 C9 C8 144.964 20.000 3
HS3 var_3 N2 C9 C7 O4 -64.969 20.000 3
HS3 var_4 C9 C7 O4 HO4 -179.992 20.000 1
HS3 var_5 N2 C9 C8 O3 0.006 20.000 3
HS3 CONST_1 C9 C8 N1 O6 180.000 0.000 0
HS3 var_6 O2 S1 C3 C1 23.210 20.000 1
HS3 CONST_2 S1 C3 C6 C5 180.000 0.000 0
HS3 CONST_3 S1 C3 C1 C2 180.000 0.000 0
HS3 CONST_4 C3 C1 C2 C4 0.000 0.000 0
HS3 CONST_5 C1 C2 C4 C5 0.000 0.000 0
HS3 var_7 C2 C4 O5 C10 0.042 20.000 1
HS3 var_8 C4 O5 C10 H10 -60.077 20.000 1
HS3 CONST_6 C2 C4 C5 C6 0.000 0.000 0
HS3 CONST_7 C4 C5 C6 C3 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
HS3 chir_01 C9 C8 C7 N2 negativ
HS3 chir_02 S1 N2 O1 O2 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
HS3 plan-1 C8 0.020
HS3 plan-1 O3 0.020
HS3 plan-1 N1 0.020
HS3 plan-1 C9 0.020
HS3 plan-2 N1 0.020
HS3 plan-2 C8 0.020
HS3 plan-2 O6 0.020
HS3 plan-3 N2 0.020
HS3 plan-3 C9 0.020
HS3 plan-3 S1 0.020
HS3 plan-3 HN2 0.020
HS3 plan-4 C3 0.020
HS3 plan-4 S1 0.020
HS3 plan-4 C6 0.020
HS3 plan-4 C1 0.020
HS3 plan-4 C5 0.020
HS3 plan-4 C4 0.020
HS3 plan-4 C2 0.020
HS3 plan-4 H6 0.020
HS3 plan-4 H5 0.020
HS3 plan-4 O5 0.020
HS3 plan-4 H2 0.020
HS3 plan-4 H1 0.020
# ------------------------------------------------------
|
