# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 13:22:20 2020
#   Inital geometry file: a 69 line input string
#   Ligand name: (2R)-2-hydroxy-3-(morpholin-4-yl)propane-1-sulfonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@H](CN1CCOCC1)C[S](O)(=O)=O
#
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
 6BY  6BY  '(2R)-2-hydroxy-3-(morpholin-4-yl)propane-1-sulfonic acid'  ligand  28  14  .  2022-07-23  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_6BY
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
 6BY  O01  O  OS    -1  -0.771  -4.1607   0.2723  -1.1487
 6BY  S02  S  S      0   1.410  -3.1676  -0.0678  -0.1088
 6BY  C03  C  CH2    0  -0.679  -1.6066   0.5704  -0.7512
 6BY  C04  C  CH1    0   0.009  -0.3674   0.0972  -0.0015
 6BY  O05  O  OH1    0  -0.653  -0.4261   0.3393   1.3812
 6BY  C06  C  CH2    0  -0.268   0.8640   0.7353  -0.6451
 6BY  N07  N  NT     0  -0.420   2.1159   0.3135  -0.0550
 6BY  C08  C  CH2    0  -0.312   2.4451  -1.0683  -0.3528
 6BY  C09  C  CH2    0  -0.185   3.7537  -1.4489   0.3138
 6BY  O10  O  O2     0  -0.485   4.8089  -0.6025  -0.0850
 6BY  C11  C  CH2    0  -0.189   4.5001   0.7444   0.1978
 6BY  C12  C  CH2    0  -0.302   3.2092   1.1720  -0.4735
 6BY  O13  O  OS     0  -0.766  -3.4206   0.6332   1.1642
 6BY  O14  O  OS     0  -0.769  -2.9724  -1.5230   0.0516
 6BY  H1   H  HCH2   0   0.271  -1.5392   0.2557  -1.7943
 6BY  H2   H  HCH2   0   0.263  -1.6811   1.6624  -0.7455
 6BY  H3   H  HCH1   0   0.237  -0.3114  -0.9897  -0.1067
 6BY  H4   H  HOH1   0   0.438  -0.6710   1.2594   1.5241
 6BY  H5   H  HCH2   0   0.195   0.8365   0.5380  -1.7314
 6BY  H6   H  HCH2   0   0.233   0.7876   1.8225  -0.5318
 6BY  H8   H  HCH2   0   0.244   1.6662  -1.7341   0.0239
 6BY  H9   H  HCH2   0   0.195   2.5204  -1.2411  -1.4411
 6BY  H10  H  HCH2   0   0.199   3.6262  -1.4141   1.4053
 6BY  H11  H  HCH2   0   0.235   4.0299  -2.4683   0.0402
 6BY  H12  H  HCH2   0   0.199   4.4125   0.8982   1.2828
 6BY  H13  H  HCH2   0   0.235   5.3306   1.3539  -0.1626
 6BY  H14  H  HCH2   0   0.194   3.3450   1.1573  -1.5694
 6BY  H15  H  HCH2   0   0.241   2.9907   2.2049  -0.1907

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
 6BY  O14  S02  deloc   1.477  0.020  1.477
 6BY  O13  S02  deloc   1.475  0.020  1.475
 6BY  S02  O01  deloc   1.478  0.020  1.478
 6BY  S02  C03  single  1.805  0.020  1.805
 6BY  C03  C04  single  1.524  0.020  1.524
 6BY  C04  O05  single  1.405  0.020  1.405
 6BY  C04  C06  single  1.529  0.020  1.529
 6BY  C06  N07  single  1.447  0.020  1.447
 6BY  C12  N07  single  1.452  0.020  1.452
 6BY  C12  C11  single  1.517  0.020  1.517
 6BY  N07  C08  single  1.451  0.020  1.451
 6BY  C11  O10  single  1.411  0.020  1.411
 6BY  C08  C09  single  1.517  0.020  1.517
 6BY  O10  C09  single  1.410  0.020  1.410
 6BY  C03  H1   single  0.970  0.020  1.090
 6BY  C03  H2   single  0.970  0.020  1.090
 6BY  C04  H3   single  0.970  0.020  1.090
 6BY  O05  H4   single  0.850  0.020  0.980
 6BY  C06  H5   single  0.970  0.020  1.090
 6BY  C06  H6   single  0.970  0.020  1.090
 6BY  C08  H8   single  0.970  0.020  1.090
 6BY  C08  H9   single  0.970  0.020  1.090
 6BY  C09  H10  single  0.970  0.020  1.090
 6BY  C09  H11  single  0.970  0.020  1.090
 6BY  C11  H12  single  0.970  0.020  1.090
 6BY  C11  H13  single  0.970  0.020  1.090
 6BY  C12  H14  single  0.970  0.020  1.090
 6BY  C12  H15  single  0.970  0.020  1.090

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
 6BY  O14  S02  O13  113.40  3.000
 6BY  O13  S02  C03  106.71  3.000
 6BY  O14  S02  C03  105.83  3.000
 6BY  C03  S02  O01  104.45  3.000
 6BY  O13  S02  O01  112.50  3.000
 6BY  O14  S02  O01  113.08  3.000
 6BY  H2   C03  H1   107.27  3.000
 6BY  H2   C03  C04  111.26  3.000
 6BY  H1   C03  C04  109.29  3.000
 6BY  H2   C03  S02  106.98  3.000
 6BY  H1   C03  S02  106.96  3.000
 6BY  C04  C03  S02  114.74  3.000
 6BY  H3   C04  C06  109.46  3.000
 6BY  H3   C04  O05  105.55  3.000
 6BY  C06  C04  O05  112.09  3.000
 6BY  H3   C04  C03  107.63  3.000
 6BY  C06  C04  C03  108.56  3.000
 6BY  O05  C04  C03  113.37  3.000
 6BY  H4   O05  C04  108.74  3.000
 6BY  H6   C06  H5   106.09  3.000
 6BY  H6   C06  N07  107.90  3.000
 6BY  H5   C06  N07  111.75  3.000
 6BY  H6   C06  C04  108.32  3.000
 6BY  H5   C06  C04  108.63  3.000
 6BY  N07  C06  C04  113.80  3.000
 6BY  C12  N07  C08  109.46  3.000
 6BY  C08  N07  C06  112.96  3.000
 6BY  C12  N07  C06  111.20  3.000
 6BY  H9   C08  H8   107.06  3.000
 6BY  H9   C08  C09  109.56  3.000
 6BY  H8   C08  C09  108.10  3.000
 6BY  H9   C08  N07  111.51  3.000
 6BY  H8   C08  N07  110.37  3.000
 6BY  C09  C08  N07  110.14  3.000
 6BY  H11  C09  H10  107.94  3.000
 6BY  H11  C09  O10  107.48  3.000
 6BY  H10  C09  O10  110.40  3.000
 6BY  H11  C09  C08  110.03  3.000
 6BY  H10  C09  C08  109.16  3.000
 6BY  O10  C09  C08  111.75  3.000
 6BY  C11  O10  C09  110.64  3.000
 6BY  H13  C11  H12  107.97  3.000
 6BY  H13  C11  C12  110.13  3.000
 6BY  H12  C11  C12  109.24  3.000
 6BY  H13  C11  O10  107.49  3.000
 6BY  H12  C11  O10  110.42  3.000
 6BY  C12  C11  O10  111.52  3.000
 6BY  H15  C12  H14  107.10  3.000
 6BY  H15  C12  C11  108.79  3.000
 6BY  H14  C12  C11  109.32  3.000
 6BY  H15  C12  N07  109.50  3.000
 6BY  H14  C12  N07  111.76  3.000
 6BY  C11  C12  N07  110.29  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
 6BY  Var_01  O10  C11  C12  N07    57.47  30.0  1
 6BY  Var_02  O10  C09  C08  N07   -57.29  30.0  1
 6BY  Var_03  C11  C12  N07  C08   -56.66  30.0  1
 6BY  Var_04  C12  N07  C08  C09    56.45  30.0  1
 6BY  Var_05  C12  C11  O10  C09   -57.18  30.0  1
 6BY  Var_06  C04  C03  S02  O01  -167.91  30.0  3

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
 6BY  chir_01  C04  C03  O05  C06  positiv

