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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
SGL SGL '1-HYDROXY-1-THIO-GLYCEROL ' non-polymer 15 7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SGL
#
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
SGL O4 O OH1 0.000 0.000 0.000 0.000
SGL HO4 H H 0.000 0.824 -0.065 -0.446
SGL S1 S S2 0.000 -1.135 -0.871 -0.520
SGL C1 C CH2 0.000 -2.510 -0.455 0.587
SGL H11 H H 0.000 -2.154 -0.439 1.620
SGL H12 H H 0.000 -3.298 -1.204 0.487
SGL C2 C CH1 0.000 -3.063 0.922 0.216
SGL H2 H H 0.000 -3.422 0.905 -0.823
SGL O2 O OH1 0.000 -2.031 1.902 0.348
SGL HO2 H H 0.000 -1.716 1.917 1.262
SGL C3 C CH2 0.000 -4.223 1.274 1.150
SGL H31 H H 0.000 -3.849 1.377 2.171
SGL H32 H H 0.000 -4.971 0.479 1.116
SGL O3 O OH1 0.000 -4.816 2.505 0.732
SGL HO3 H H 0.000 -5.548 2.727 1.323
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
SGL O4 n/a S1 START
SGL HO4 O4 . .
SGL S1 O4 C1 .
SGL C1 S1 C2 .
SGL H11 C1 . .
SGL H12 C1 . .
SGL C2 C1 C3 .
SGL H2 C2 . .
SGL O2 C2 HO2 .
SGL HO2 O2 . .
SGL C3 C2 O3 .
SGL H31 C3 . .
SGL H32 C3 . .
SGL O3 C3 HO3 .
SGL HO3 O3 . END
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
SGL C1 S1 single 1.762 0.020
SGL C2 C1 single 1.524 0.020
SGL H11 C1 single 1.092 0.020
SGL H12 C1 single 1.092 0.020
SGL S1 O4 single 1.734 0.020
SGL O2 C2 single 1.432 0.020
SGL C3 C2 single 1.524 0.020
SGL H2 C2 single 1.099 0.020
SGL HO2 O2 single 0.967 0.020
SGL O3 C3 single 1.432 0.020
SGL H31 C3 single 1.092 0.020
SGL H32 C3 single 1.092 0.020
SGL HO3 O3 single 0.967 0.020
SGL HO4 O4 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
SGL HO4 O4 S1 120.000 3.000
SGL O4 S1 C1 103.005 3.000
SGL S1 C1 H11 109.500 3.000
SGL S1 C1 H12 109.500 3.000
SGL S1 C1 C2 109.500 3.000
SGL H11 C1 H12 107.900 3.000
SGL H11 C1 C2 109.470 3.000
SGL H12 C1 C2 109.470 3.000
SGL C1 C2 H2 108.340 3.000
SGL C1 C2 O2 109.470 3.000
SGL C1 C2 C3 109.470 3.000
SGL H2 C2 O2 109.470 3.000
SGL H2 C2 C3 108.340 3.000
SGL O2 C2 C3 109.470 3.000
SGL C2 O2 HO2 109.470 3.000
SGL C2 C3 H31 109.470 3.000
SGL C2 C3 H32 109.470 3.000
SGL C2 C3 O3 109.470 3.000
SGL H31 C3 H32 107.900 3.000
SGL H31 C3 O3 109.470 3.000
SGL H32 C3 O3 109.470 3.000
SGL C3 O3 HO3 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
SGL var_1 HO4 O4 S1 C1 179.993 20.000 1
SGL var_2 O4 S1 C1 C2 75.011 20.000 1
SGL var_3 S1 C1 C2 C3 -179.991 20.000 3
SGL var_4 C1 C2 O2 HO2 -59.966 20.000 1
SGL var_5 C1 C2 C3 O3 -175.005 20.000 3
SGL var_6 C2 C3 O3 HO3 -179.967 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
SGL chir_01 C2 C1 O2 C3 positiv
# ------------------------------------------------------
|
