# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 13:36:18 2020
#   Inital geometry file: a 69 line input string
#   Ligand name: (2S)-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
 6BX  6BX  '(2S)-2-hydroxy-3-(morpholin-4-yl)propane-1-sulfonic acid'  ligand  28  14  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_6BX
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
 6BX  O01  O  OS     0  -0.766   3.4341   0.6977   1.1525
 6BX  S02  S  S      0   1.410   3.1840  -0.0097  -0.1172
 6BX  C03  C  CH2    0  -0.677   1.6150   0.6104  -0.7589
 6BX  C04  C  CH1    0   0.007   0.3820   0.1310  -0.0030
 6BX  O05  O  OH1    0  -0.652   0.4323   0.4019   1.3744
 6BX  C06  C  CH2    0  -0.267  -0.8588   0.7332  -0.6632
 6BX  N07  N  NT     0  -0.420  -2.1042   0.3255  -0.0503
 6BX  C08  C  CH2    0  -0.302  -3.2095   1.1388  -0.5238
 6BX  C09  C  CH2    0  -0.189  -4.4966   0.7326   0.1676
 6BX  O10  O  O2     0  -0.485  -4.7826  -0.6339  -0.0334
 6BX  C11  C  CH2    0  -0.185  -3.7159  -1.4360   0.4225
 6BX  C12  C  CH2    0  -0.311  -2.4094  -1.0776  -0.2605
 6BX  O13  O  OS    -1  -0.771   4.1708   0.3356  -1.1616
 6BX  O14  O  OS     0  -0.769   3.0029  -1.4662   0.0488
 6BX  H1   H  HCH2   0   0.263   1.6790   1.7031  -0.7611
 6BX  H2   H  HCH2   0   0.271   1.5479   0.2879  -1.7997
 6BX  H3   H  HCH1   0   0.237   0.3459  -0.9586  -0.0865
 6BX  H4   H  HOH1   0   0.438   0.6568   1.3297   1.5001
 6BX  H5   H  HCH2   0   0.232  -0.7922   1.8248  -0.5930
 6BX  H6   H  HCH2   0   0.195  -0.8342   0.4932  -1.7410
 6BX  H8   H  HCH2   0   0.241  -3.0088   2.1903  -0.3033
 6BX  H9   H  HCH2   0   0.194  -3.3400   1.0558  -1.6174
 6BX  H10  H  HCH2   0   0.199  -4.4171   0.9539   1.2416
 6BX  H11  H  HCH2   0   0.235  -5.3348   1.3056  -0.2325
 6BX  H12  H  HCH2   0   0.199  -3.5953  -1.3299   1.5102
 6BX  H13  H  HCH2   0   0.235  -3.9739  -2.4751   0.2129
 6BX  H14  H  HCH2   0   0.194  -2.4736  -1.3232  -1.3357
 6BX  H15  H  HCH2   0   0.244  -1.6236  -1.7055   0.1638

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
 6BX  O14  S02  deloc   1.477  0.020  1.477
 6BX  O01  S02  deloc   1.475  0.020  1.475
 6BX  S02  O13  deloc   1.478  0.020  1.478
 6BX  S02  C03  single  1.805  0.020  1.805
 6BX  C03  C04  single  1.524  0.020  1.524
 6BX  O05  C04  single  1.405  0.020  1.405
 6BX  C04  C06  single  1.529  0.020  1.529
 6BX  C06  N07  single  1.447  0.020  1.447
 6BX  C08  N07  single  1.452  0.020  1.452
 6BX  C08  C09  single  1.516  0.020  1.516
 6BX  N07  C12  single  1.451  0.020  1.451
 6BX  C12  C11  single  1.517  0.020  1.517
 6BX  C09  O10  single  1.411  0.020  1.411
 6BX  O10  C11  single  1.410  0.020  1.410
 6BX  C03  H1   single  0.970  0.020  1.090
 6BX  C03  H2   single  0.970  0.020  1.090
 6BX  C04  H3   single  0.970  0.020  1.090
 6BX  O05  H4   single  0.850  0.020  0.980
 6BX  C06  H5   single  0.970  0.020  1.090
 6BX  C06  H6   single  0.970  0.020  1.090
 6BX  C08  H8   single  0.970  0.020  1.090
 6BX  C08  H9   single  0.970  0.020  1.090
 6BX  C09  H10  single  0.970  0.020  1.090
 6BX  C09  H11  single  0.970  0.020  1.090
 6BX  C11  H12  single  0.970  0.020  1.090
 6BX  C11  H13  single  0.970  0.020  1.090
 6BX  C12  H14  single  0.970  0.020  1.090
 6BX  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
 6BX  O14  S02  O13  113.06  3.000
 6BX  O13  S02  C03  104.42  3.000
 6BX  O14  S02  C03  105.79  3.000
 6BX  C03  S02  O01  106.78  3.000
 6BX  O13  S02  O01  112.52  3.000
 6BX  O14  S02  O01  113.39  3.000
 6BX  H2   C03  H1   107.25  3.000
 6BX  H2   C03  C04  109.29  3.000
 6BX  H1   C03  C04  111.25  3.000
 6BX  H2   C03  S02  106.91  3.000
 6BX  H1   C03  S02  107.03  3.000
 6BX  C04  C03  S02  114.77  3.000
 6BX  H3   C04  C06  109.43  3.000
 6BX  H3   C04  O05  105.56  3.000
 6BX  C06  C04  O05  112.12  3.000
 6BX  H3   C04  C03  107.60  3.000
 6BX  C06  C04  C03  108.58  3.000
 6BX  O05  C04  C03  113.38  3.000
 6BX  H4   O05  C04  108.80  3.000
 6BX  H6   C06  H5   106.11  3.000
 6BX  H6   C06  N07  111.80  3.000
 6BX  H5   C06  N07  107.81  3.000
 6BX  H6   C06  C04  108.53  3.000
 6BX  H5   C06  C04  108.38  3.000
 6BX  N07  C06  C04  113.87  3.000
 6BX  C12  N07  C08  109.53  3.000
 6BX  C12  N07  C06  113.09  3.000
 6BX  C08  N07  C06  111.07  3.000
 6BX  H9   C08  H8   107.08  3.000
 6BX  H9   C08  C09  109.33  3.000
 6BX  H8   C08  C09  108.76  3.000
 6BX  H9   C08  N07  111.77  3.000
 6BX  H8   C08  N07  109.47  3.000
 6BX  C09  C08  N07  110.34  3.000
 6BX  H11  C09  H10  107.94  3.000
 6BX  H11  C09  O10  107.51  3.000
 6BX  H10  C09  O10  110.41  3.000
 6BX  H11  C09  C08  110.13  3.000
 6BX  H10  C09  C08  109.27  3.000
 6BX  O10  C09  C08  111.51  3.000
 6BX  C11  O10  C09  110.58  3.000
 6BX  H13  C11  H12  107.93  3.000
 6BX  H13  C11  C12  110.01  3.000
 6BX  H12  C11  C12  109.15  3.000
 6BX  H13  C11  O10  107.50  3.000
 6BX  H12  C11  O10  110.36  3.000
 6BX  C12  C11  O10  111.80  3.000
 6BX  H15  C12  H14  106.99  3.000
 6BX  H15  C12  C11  108.00  3.000
 6BX  H14  C12  C11  109.61  3.000
 6BX  H15  C12  N07  110.39  3.000
 6BX  H14  C12  N07  111.60  3.000
 6BX  C11  C12  N07  110.14  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
 6BX  Var_01  O10  C09  C08  N07  -57.45  30.0  1
 6BX  Var_02  O10  C11  C12  N07   57.23  30.0  1
 6BX  Var_03  C11  C12  N07  C08  -56.25  30.0  1
 6BX  Var_04  C12  N07  C08  C09   56.51  30.0  1
 6BX  Var_05  C12  C11  O10  C09  -57.27  30.0  1
 6BX  Var_06  C08  N07  C06  C04  167.73  30.0  3
 6BX  Var_07  C04  C03  S02  O01  -72.61  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
 6BX  chir_01  C04  C03  O05  C06  negativ

