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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
HS1 HS1 '2-[[(2S)-2,3-dihydroxypropyl]-(4-met' non-polymer 38 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HS1
#
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
HS1 O5 O O 0.000 0.000 0.000 0.000
HS1 N2 N N 0.000 -0.943 -0.760 0.124
HS1 C9 C C 0.000 -2.204 -0.287 0.067
HS1 O7 O O 0.000 -2.397 0.894 -0.107
HS1 C11 C CH2 0.000 -3.370 -1.228 0.219
HS1 H11 H H 0.000 -3.315 -1.719 1.193
HS1 H11A H H 0.000 -3.334 -1.981 -0.570
HS1 N1 N N 0.000 -4.622 -0.474 0.121
HS1 C8 C CH2 0.000 -5.204 -0.189 -1.193
HS1 H8 H H 0.000 -4.403 -0.020 -1.916
HS1 H8A H H 0.000 -5.829 0.704 -1.128
HS1 C6 C CH1 0.000 -6.056 -1.378 -1.642
HS1 H6 H H 0.000 -6.861 -1.548 -0.913
HS1 O6 O OH1 0.000 -5.237 -2.545 -1.727
HS1 HO6 H H 0.000 -4.529 -2.395 -2.367
HS1 C12 C CH2 0.000 -6.664 -1.080 -3.014
HS1 H12 H H 0.000 -5.866 -0.999 -3.756
HS1 H12A H H 0.000 -7.217 -0.140 -2.971
HS1 O4 O OH1 0.000 -7.551 -2.139 -3.381
HS1 HO4 H H 0.000 -7.935 -1.951 -4.248
HS1 S1 S ST 0.000 -5.383 0.052 1.495
HS1 O1 O OS 0.000 -6.750 0.228 1.154
HS1 O2 O OS 0.000 -4.947 -0.801 2.545
HS1 C3 C CR6 0.000 -4.750 1.655 1.861
HS1 C1 C CR16 0.000 -3.638 1.790 2.671
HS1 H1 H H 0.000 -3.157 0.910 3.081
HS1 C2 C CR16 0.000 -3.140 3.046 2.958
HS1 H2 H H 0.000 -2.268 3.151 3.592
HS1 C5 C CR16 0.000 -5.367 2.776 1.337
HS1 H5 H H 0.000 -6.238 2.668 0.703
HS1 C7 C CR16 0.000 -4.874 4.034 1.622
HS1 H7 H H 0.000 -5.358 4.912 1.212
HS1 C4 C CR6 0.000 -3.757 4.172 2.434
HS1 O3 O O2 0.000 -3.269 5.409 2.715
HS1 C10 C CH3 0.000 -3.956 6.523 2.141
HS1 H10B H H 0.000 -4.960 6.531 2.477
HS1 H10A H H 0.000 -3.479 7.422 2.436
HS1 H10 H H 0.000 -3.937 6.444 1.085
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
HS1 O5 n/a N2 START
HS1 N2 O5 C9 .
HS1 C9 N2 C11 .
HS1 O7 C9 . .
HS1 C11 C9 N1 .
HS1 H11 C11 . .
HS1 H11A C11 . .
HS1 N1 C11 S1 .
HS1 C8 N1 C6 .
HS1 H8 C8 . .
HS1 H8A C8 . .
HS1 C6 C8 C12 .
HS1 H6 C6 . .
HS1 O6 C6 HO6 .
HS1 HO6 O6 . .
HS1 C12 C6 O4 .
HS1 H12 C12 . .
HS1 H12A C12 . .
HS1 O4 C12 HO4 .
HS1 HO4 O4 . .
HS1 S1 N1 C3 .
HS1 O1 S1 . .
HS1 O2 S1 . .
HS1 C3 S1 C5 .
HS1 C1 C3 C2 .
HS1 H1 C1 . .
HS1 C2 C1 H2 .
HS1 H2 C2 . .
HS1 C5 C3 C7 .
HS1 H5 C5 . .
HS1 C7 C5 C4 .
HS1 H7 C7 . .
HS1 C4 C7 O3 .
HS1 O3 C4 C10 .
HS1 C10 O3 H10 .
HS1 H10B C10 . .
HS1 H10A C10 . .
HS1 H10 C10 . END
HS1 C2 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
HS1 N1 C11 single 1.455 0.020
HS1 C8 N1 single 1.455 0.020
HS1 S1 N1 single 1.520 0.020
HS1 C2 C4 double 1.390 0.020
HS1 C2 C1 single 1.390 0.020
HS1 C9 N2 single 1.330 0.020
HS1 N2 O5 double 1.220 0.020
HS1 O3 C4 single 1.370 0.020
HS1 C4 C7 single 1.390 0.020
HS1 C5 C3 single 1.390 0.020
HS1 C7 C5 double 1.390 0.020
HS1 C6 C8 single 1.524 0.020
HS1 O6 C6 single 1.432 0.020
HS1 C12 C6 single 1.524 0.020
HS1 O1 S1 double 1.436 0.020
HS1 O2 S1 double 1.436 0.020
HS1 C10 O3 single 1.426 0.020
HS1 O4 C12 single 1.432 0.020
HS1 O7 C9 double 1.220 0.020
HS1 C11 C9 single 1.510 0.020
HS1 C3 S1 single 1.595 0.020
HS1 C1 C3 double 1.390 0.020
HS1 H2 C2 single 1.083 0.020
HS1 H5 C5 single 1.083 0.020
HS1 H6 C6 single 1.099 0.020
HS1 HO4 O4 single 0.967 0.020
HS1 H11 C11 single 1.092 0.020
HS1 H11A C11 single 1.092 0.020
HS1 H8 C8 single 1.092 0.020
HS1 H8A C8 single 1.092 0.020
HS1 HO6 O6 single 0.967 0.020
HS1 H12 C12 single 1.092 0.020
HS1 H12A C12 single 1.092 0.020
HS1 H7 C7 single 1.083 0.020
HS1 H10 C10 single 1.059 0.020
HS1 H10A C10 single 1.059 0.020
HS1 H10B C10 single 1.059 0.020
HS1 H1 C1 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
HS1 O5 N2 C9 120.000 3.000
HS1 N2 C9 O7 123.000 3.000
HS1 N2 C9 C11 116.500 3.000
HS1 O7 C9 C11 120.500 3.000
HS1 C9 C11 H11 109.470 3.000
HS1 C9 C11 H11A 109.470 3.000
HS1 C9 C11 N1 109.500 3.000
HS1 H11 C11 H11A 107.900 3.000
HS1 H11 C11 N1 109.470 3.000
HS1 H11A C11 N1 109.470 3.000
HS1 C11 N1 C8 120.000 3.000
HS1 C11 N1 S1 120.000 3.000
HS1 C8 N1 S1 120.000 3.000
HS1 N1 C8 H8 109.470 3.000
HS1 N1 C8 H8A 109.470 3.000
HS1 N1 C8 C6 105.000 3.000
HS1 H8 C8 H8A 107.900 3.000
HS1 H8 C8 C6 109.470 3.000
HS1 H8A C8 C6 109.470 3.000
HS1 C8 C6 H6 108.340 3.000
HS1 C8 C6 O6 109.470 3.000
HS1 C8 C6 C12 109.470 3.000
HS1 H6 C6 O6 109.470 3.000
HS1 H6 C6 C12 108.340 3.000
HS1 O6 C6 C12 109.470 3.000
HS1 C6 O6 HO6 109.470 3.000
HS1 C6 C12 H12 109.470 3.000
HS1 C6 C12 H12A 109.470 3.000
HS1 C6 C12 O4 109.470 3.000
HS1 H12 C12 H12A 107.900 3.000
HS1 H12 C12 O4 109.470 3.000
HS1 H12A C12 O4 109.470 3.000
HS1 C12 O4 HO4 109.470 3.000
HS1 N1 S1 O1 109.500 3.000
HS1 N1 S1 O2 109.500 3.000
HS1 N1 S1 C3 109.500 3.000
HS1 O1 S1 O2 109.500 3.000
HS1 O1 S1 C3 109.500 3.000
HS1 O2 S1 C3 109.500 3.000
HS1 S1 C3 C1 120.000 3.000
HS1 S1 C3 C5 120.000 3.000
HS1 C1 C3 C5 120.000 3.000
HS1 C3 C1 H1 120.000 3.000
HS1 C3 C1 C2 120.000 3.000
HS1 H1 C1 C2 120.000 3.000
HS1 C1 C2 H2 120.000 3.000
HS1 C1 C2 C4 120.000 3.000
HS1 H2 C2 C4 120.000 3.000
HS1 C3 C5 H5 120.000 3.000
HS1 C3 C5 C7 120.000 3.000
HS1 H5 C5 C7 120.000 3.000
HS1 C5 C7 H7 120.000 3.000
HS1 C5 C7 C4 120.000 3.000
HS1 H7 C7 C4 120.000 3.000
HS1 C7 C4 O3 120.000 3.000
HS1 C7 C4 C2 120.000 3.000
HS1 O3 C4 C2 120.000 3.000
HS1 C4 O3 C10 120.000 3.000
HS1 O3 C10 H10B 109.470 3.000
HS1 O3 C10 H10A 109.470 3.000
HS1 O3 C10 H10 109.470 3.000
HS1 H10B C10 H10A 109.470 3.000
HS1 H10B C10 H10 109.470 3.000
HS1 H10A C10 H10 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
HS1 CONST_1 O5 N2 C9 C11 180.000 0.000 0
HS1 var_1 N2 C9 C11 N1 -179.996 20.000 3
HS1 var_2 C9 C11 N1 S1 -95.256 20.000 1
HS1 var_3 C11 N1 C8 C6 85.024 20.000 1
HS1 var_4 N1 C8 C6 C12 179.987 20.000 3
HS1 var_5 C8 C6 O6 HO6 -59.962 20.000 1
HS1 var_6 C8 C6 C12 O4 -175.014 20.000 3
HS1 var_7 C6 C12 O4 HO4 -179.972 20.000 1
HS1 var_8 C11 N1 S1 C3 89.977 20.000 1
HS1 var_9 N1 S1 C3 C5 90.014 20.000 1
HS1 CONST_2 S1 C3 C1 C2 180.000 0.000 0
HS1 CONST_3 C3 C1 C2 C4 0.000 0.000 0
HS1 CONST_4 C1 C2 C4 C7 0.000 0.000 0
HS1 CONST_5 S1 C3 C5 C7 180.000 0.000 0
HS1 CONST_6 C3 C5 C7 C4 0.000 0.000 0
HS1 CONST_7 C5 C7 C4 O3 180.000 0.000 0
HS1 var_10 C7 C4 O3 C10 0.004 20.000 1
HS1 var_11 C4 O3 C10 H10 -60.014 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
HS1 chir_01 C6 C8 O6 C12 positiv
HS1 chir_02 S1 N1 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
HS1 plan-1 N1 0.020
HS1 plan-1 C11 0.020
HS1 plan-1 C8 0.020
HS1 plan-1 S1 0.020
HS1 plan-2 C2 0.020
HS1 plan-2 C4 0.020
HS1 plan-2 C1 0.020
HS1 plan-2 H2 0.020
HS1 plan-2 C5 0.020
HS1 plan-2 C3 0.020
HS1 plan-2 C7 0.020
HS1 plan-2 O3 0.020
HS1 plan-2 H5 0.020
HS1 plan-2 S1 0.020
HS1 plan-2 H7 0.020
HS1 plan-2 H1 0.020
HS1 plan-3 N2 0.020
HS1 plan-3 C9 0.020
HS1 plan-3 O5 0.020
HS1 plan-4 C9 0.020
HS1 plan-4 N2 0.020
HS1 plan-4 O7 0.020
HS1 plan-4 C11 0.020
# ------------------------------------------------------
|
