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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
CS2 CS2 'D-MANNONIC ACID ' non-polymer 24 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CS2
#
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
CS2 O1B O OC -0.500 0.000 0.000 0.000
CS2 C1 C C 0.000 -0.975 0.416 -0.665
CS2 O1A O OC -0.500 -0.913 1.526 -1.238
CS2 C2 C CH1 0.000 -2.224 -0.421 -0.775
CS2 H2 H H 0.000 -2.465 -0.580 -1.835
CS2 O2 O OH1 0.000 -2.009 -1.682 -0.140
CS2 HO2 H H 0.000 -1.797 -1.541 0.793
CS2 C3 C CH1 0.000 -3.384 0.304 -0.091
CS2 H3 H H 0.000 -3.143 0.464 0.969
CS2 O3 O OH1 0.000 -3.599 1.566 -0.727
CS2 HO3 H H 0.000 -3.811 1.425 -1.659
CS2 C4 C CH1 0.000 -4.653 -0.545 -0.204
CS2 H4 H H 0.000 -4.520 -1.479 0.361
CS2 O4 O OH1 0.000 -4.901 -0.851 -1.577
CS2 HO4 H H 0.000 -5.018 -0.029 -2.073
CS2 C5 C CH1 0.000 -5.839 0.232 0.369
CS2 H5 H H 0.000 -5.972 1.166 -0.196
CS2 O5 O OH1 0.000 -5.590 0.538 1.742
CS2 HO5 H H 0.000 -5.474 -0.284 2.238
CS2 C6 C CH2 0.000 -7.108 -0.617 0.257
CS2 H61 H H 0.000 -7.009 -1.503 0.888
CS2 H62 H H 0.000 -7.248 -0.926 -0.782
CS2 O6 O OH1 0.000 -8.234 0.151 0.683
CS2 HO6 H H 0.000 -9.035 -0.386 0.612
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
CS2 O1B n/a C1 START
CS2 C1 O1B C2 .
CS2 O1A C1 . .
CS2 C2 C1 C3 .
CS2 H2 C2 . .
CS2 O2 C2 HO2 .
CS2 HO2 O2 . .
CS2 C3 C2 C4 .
CS2 H3 C3 . .
CS2 O3 C3 HO3 .
CS2 HO3 O3 . .
CS2 C4 C3 C5 .
CS2 H4 C4 . .
CS2 O4 C4 HO4 .
CS2 HO4 O4 . .
CS2 C5 C4 C6 .
CS2 H5 C5 . .
CS2 O5 C5 HO5 .
CS2 HO5 O5 . .
CS2 C6 C5 O6 .
CS2 H61 C6 . .
CS2 H62 C6 . .
CS2 O6 C6 HO6 .
CS2 HO6 O6 . 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
CS2 O2 C2 single 1.432 0.020
CS2 C2 C1 single 1.500 0.020
CS2 C3 C2 single 1.524 0.020
CS2 H2 C2 single 1.099 0.020
CS2 C4 C3 single 1.524 0.020
CS2 O3 C3 single 1.432 0.020
CS2 H3 C3 single 1.099 0.020
CS2 O1A C1 deloc 1.250 0.020
CS2 C1 O1B deloc 1.250 0.020
CS2 HO2 O2 single 0.967 0.020
CS2 HO3 O3 single 0.967 0.020
CS2 O4 C4 single 1.432 0.020
CS2 C5 C4 single 1.524 0.020
CS2 H4 C4 single 1.099 0.020
CS2 HO4 O4 single 0.967 0.020
CS2 C6 C5 single 1.524 0.020
CS2 O5 C5 single 1.432 0.020
CS2 H5 C5 single 1.099 0.020
CS2 HO5 O5 single 0.967 0.020
CS2 O6 C6 single 1.432 0.020
CS2 H61 C6 single 1.092 0.020
CS2 H62 C6 single 1.092 0.020
CS2 HO6 O6 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
CS2 O1B C1 O1A 123.000 3.000
CS2 O1B C1 C2 118.500 3.000
CS2 O1A C1 C2 118.500 3.000
CS2 C1 C2 H2 108.810 3.000
CS2 C1 C2 O2 109.470 3.000
CS2 C1 C2 C3 109.470 3.000
CS2 H2 C2 O2 109.470 3.000
CS2 H2 C2 C3 108.340 3.000
CS2 O2 C2 C3 109.470 3.000
CS2 C2 O2 HO2 109.470 3.000
CS2 C2 C3 H3 108.340 3.000
CS2 C2 C3 O3 109.470 3.000
CS2 C2 C3 C4 111.000 3.000
CS2 H3 C3 O3 109.470 3.000
CS2 H3 C3 C4 108.340 3.000
CS2 O3 C3 C4 109.470 3.000
CS2 C3 O3 HO3 109.470 3.000
CS2 C3 C4 H4 108.340 3.000
CS2 C3 C4 O4 109.470 3.000
CS2 C3 C4 C5 111.000 3.000
CS2 H4 C4 O4 109.470 3.000
CS2 H4 C4 C5 108.340 3.000
CS2 O4 C4 C5 109.470 3.000
CS2 C4 O4 HO4 109.470 3.000
CS2 C4 C5 H5 108.340 3.000
CS2 C4 C5 O5 109.470 3.000
CS2 C4 C5 C6 111.000 3.000
CS2 H5 C5 O5 109.470 3.000
CS2 H5 C5 C6 108.340 3.000
CS2 O5 C5 C6 109.470 3.000
CS2 C5 O5 HO5 109.470 3.000
CS2 C5 C6 H61 109.470 3.000
CS2 C5 C6 H62 109.470 3.000
CS2 C5 C6 O6 109.470 3.000
CS2 H61 C6 H62 107.900 3.000
CS2 H61 C6 O6 109.470 3.000
CS2 H62 C6 O6 109.470 3.000
CS2 C6 O6 HO6 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
CS2 var_1 O1B C1 C2 C3 114.963 20.000 3
CS2 var_2 C1 C2 O2 HO2 59.996 20.000 1
CS2 var_3 C1 C2 C3 C4 179.984 20.000 3
CS2 var_4 C2 C3 O3 HO3 59.989 20.000 1
CS2 var_5 C2 C3 C4 C5 -175.023 20.000 3
CS2 var_6 C3 C4 O4 HO4 -60.075 20.000 1
CS2 var_7 C3 C4 C5 C6 180.000 20.000 3
CS2 var_8 C4 C5 O5 HO5 -60.024 20.000 1
CS2 var_9 C4 C5 C6 O6 -174.979 20.000 3
CS2 var_10 C5 C6 O6 HO6 -179.956 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
CS2 chir_01 C2 C3 C1 O2 negativ
CS2 chir_02 C3 C2 O3 C4 negativ
CS2 chir_03 C4 C3 O4 C5 positiv
CS2 chir_04 C5 C4 O5 C6 positiv
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
CS2 plan-1 C1 0.020
CS2 plan-1 C2 0.000
CS2 plan-1 O1A 0.000
CS2 plan-1 O1B 0.000
# ------------------------------------------------------
|
