# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Oct 31 12:32:52 2019
#
#   Ligand name: alpha-L-sorbopyranose
#   Random seed: 3628800
#   SMILES string: OC[C@@]1(O)OC[C@H](O)[C@@H](O)[C@@H]1O
#
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
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
SOE        SOE 'alpha-L-sorbopyranose    ' ligand 24 12 .
2019-10-31 2019-10-31
;
CIF prepared directly in eLBOW
;
#
data_comp_SOE
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
SOE         C1     C   CH2    0    .       2.3671    0.3172    0.5891
SOE         O1     O   OH1    0    .       2.8339    1.6143    0.8365
SOE         C2     C   CT     0    .       0.8399    0.3172    0.5891
SOE         O2     O   OH1    0    .       0.3930    0.3172    1.8716
SOE         C3     C   CH1    0    .       0.3466   -0.9507   -0.1073
SOE         O3     O   OH1    0    .       0.7148   -2.0883    0.6862
SOE         C4     C   CH1    0    .      -1.1316   -0.9497   -0.2894
SOE         O4     O   OH1    0    .      -1.5056   -2.1007   -1.0928
SOE         C5     C   CH1    0    .      -1.6120    0.2915   -0.9717
SOE         O5     O   OH1    0    .      -3.0395    0.2952   -0.9706
SOE         C6     C   CH2    0    .      -1.1121    1.5644   -0.2724
SOE         O6     O   O2     0    .       0.3558    1.5614   -0.0943
SOE         H1     H   HCH2   0    .       2.7282   -0.0187   -0.3754
SOE         H1A    H   HCH2   0    .       2.7282   -0.3501    1.3624
SOE         HO1    H   HOH1   0    .       3.7742    1.6283    0.7685
SOE         H3     H   HCH1   0    .       0.8198   -1.0242   -1.0790
SOE         HO3    H   HOH1   0    .       1.0519   -2.7671    0.1252
SOE         H4     H   HCH1   0    .      -1.6053   -1.0222    0.6821
SOE         HO4    H   HOH1   0    .      -2.1255   -2.6282   -0.6169
SOE         H5     H   HCH1   0    .      -1.2552    0.2901   -1.9946
SOE         HO5    H   HOH1   0    .      -3.3538    0.5880   -1.8100
SOE         H6     H   HCH2   0    .      -1.5829    1.6375    0.7005
SOE         H6A    H   HCH2   0    .      -1.3907    2.4244   -0.8694
SOE         HO2    H   HOH1   0    .       0.7606    1.0530    2.3327
#
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
_chem_comp_bond.value_dist_neutron
SOE   C1      O1    single        1.401 0.020     1.401
SOE   C1      C2    single        1.527 0.020     1.527
SOE   C2      O2    single        1.358 0.020     1.358
SOE   C2      C3    single        1.528 0.020     1.528
SOE   C2      O6    single        1.500 0.020     1.500
SOE   C3      O3    single        1.435 0.020     1.435
SOE   C3      C4    single        1.489 0.020     1.489
SOE   C4      O4    single        1.453 0.020     1.453
SOE   C4      C5    single        1.496 0.020     1.496
SOE   C5      O5    single        1.428 0.020     1.428
SOE   C5      C6    single        1.536 0.020     1.536
SOE   C6      O6    single        1.479 0.020     1.479
SOE   C1      H1    single        0.970 0.020     1.090
SOE   C1      H1A   single        0.970 0.020     1.090
SOE   O1      HO1   single        0.850 0.020     0.980
SOE   C3      H3    single        0.970 0.020     1.090
SOE   O3      HO3   single        0.850 0.020     0.980
SOE   C4      H4    single        0.970 0.020     1.090
SOE   O4      HO4   single        0.850 0.020     0.980
SOE   C5      H5    single        0.970 0.020     1.090
SOE   O5      HO5   single        0.850 0.020     0.980
SOE   C6      H6    single        0.970 0.020     1.090
SOE   C6      H6A   single        0.970 0.020     1.090
SOE   O2      HO2   single        0.850 0.020     0.980
#
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
SOE   H1A     C1      H1          109.47 3.000
SOE   H1A     C1      C2          109.47 3.000
SOE   H1      C1      C2          109.47 3.000
SOE   H1A     C1      O1          109.47 3.000
SOE   H1      C1      O1          109.47 3.000
SOE   C2      C1      O1          109.47 3.000
SOE   HO1     O1      C1          109.48 3.000
SOE   O6      C2      C3          112.11 3.000
SOE   O6      C2      O2          108.91 3.000
SOE   C3      C2      O2          108.91 3.000
SOE   O6      C2      C1          108.83 3.000
SOE   C3      C2      C1          108.83 3.000
SOE   O2      C2      C1          109.21 3.000
SOE   HO2     O2      C2          109.48 3.000
SOE   H3      C3      C4          108.90 3.000
SOE   H3      C3      O3          109.28 3.000
SOE   C4      C3      O3          108.84 3.000
SOE   H3      C3      C2          108.90 3.000
SOE   C4      C3      C2          112.06 3.000
SOE   O3      C3      C2          108.84 3.000
SOE   HO3     O3      C3          109.48 3.000
SOE   H4      C4      C5          108.92 3.000
SOE   H4      C4      O4          109.29 3.000
SOE   C5      C4      O4          108.82 3.000
SOE   H4      C4      C3          108.92 3.000
SOE   C5      C4      C3          112.03 3.000
SOE   O4      C4      C3          108.82 3.000
SOE   HO4     O4      C4          109.48 3.000
SOE   H5      C5      C6          108.89 3.000
SOE   H5      C5      O5          109.27 3.000
SOE   C6      C5      O5          108.84 3.000
SOE   H5      C5      C4          108.90 3.000
SOE   C6      C5      C4          112.06 3.000
SOE   O5      C5      C4          108.84 3.000
SOE   HO5     O5      C5          109.48 3.000
SOE   H6A     C6      H6          109.24 3.000
SOE   H6A     C6      O6          108.86 3.000
SOE   H6      C6      O6          108.87 3.000
SOE   H6A     C6      C5          108.86 3.000
SOE   H6      C6      C5          108.87 3.000
SOE   O6      C6      C5          112.10 3.000
SOE   C6      O6      C2          112.15 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
SOE Var_01         C5      C6      O6      C2          -52.97  30.0 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
SOE chir_01   C2      O2      C3      O6    negativ
SOE chir_02   C3      O3      C2      C4    positiv
SOE chir_03   C4      O4      C3      C5    negativ
SOE chir_04   C5      O5      C4      C6    positiv
