# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 22:37:47 2020
#   Inital geometry file: a 49 line input string
#   Ligand name: morpholine-4-sulfonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[S](=O)(=O)N1CCOCC1
#
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
 SOT  SOT  'morpholine-4-sulfonic acid'  ligand  18  10  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_SOT
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
 SOT  O1   O  O2     0  -0.485  -2.9573   0.0203  -0.2428
 SOT  C2   C  CH2    0  -0.184  -2.2948  -1.1414   0.2039
 SOT  C3   C  CH2    0  -0.314  -0.8524  -1.1816  -0.2647
 SOT  N4   N  N      0  -0.596  -0.1686   0.0169   0.2077
 SOT  C5   C  CH2    0  -0.314  -0.8484   1.2156  -0.2700
 SOT  C6   C  CH2    0  -0.184  -2.2911   1.1816   0.1985
 SOT  S    S  S      0   1.529   1.5111   0.0128  -0.0658
 SOT  O1S  O  OS     0  -0.755   1.9755   1.2490   0.5777
 SOT  O2S  O  OS     0  -0.755   1.9721  -1.2155   0.5954
 SOT  H21  H  HCH2   0   0.203  -2.3229  -1.2035   1.3009
 SOT  H22  H  HCH2   0   0.239  -2.8363  -2.0004  -0.1952
 SOT  H31  H  HCH2   0   0.254  -0.3752  -2.0681   0.1521
 SOT  H32  H  HCH2   0   0.215  -0.8216  -1.2663  -1.3606
 SOT  H51  H  HCH2   0   0.255  -0.3684   2.1023   0.1430
 SOT  H52  H  HCH2   0   0.215  -0.8172   1.2957  -1.3662
 SOT  H61  H  HCH2   0   0.239  -2.8299   2.0406  -0.2047
 SOT  H62  H  HCH2   0   0.203  -2.3196   1.2491   1.2953
 SOT  O4   O  OS    -1  -0.763   1.7277   0.0018  -1.5232

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
 SOT  O1  C2   single  1.410  0.020  1.410
 SOT  O1  C6   single  1.410  0.020  1.410
 SOT  C2  C3   single  1.517  0.020  1.517
 SOT  C2  H21  single  0.970  0.020  1.090
 SOT  C2  H22  single  0.970  0.020  1.090
 SOT  C3  N4   single  1.458  0.020  1.458
 SOT  C3  H31  single  0.970  0.020  1.090
 SOT  C3  H32  single  0.970  0.020  1.090
 SOT  N4  C5   single  1.459  0.020  1.459
 SOT  N4  S    single  1.702  0.020  1.702
 SOT  C5  C6   single  1.517  0.020  1.517
 SOT  C5  H51  single  0.970  0.020  1.090
 SOT  C5  H52  single  0.970  0.020  1.090
 SOT  C6  H61  single  0.970  0.020  1.090
 SOT  C6  H62  single  0.970  0.020  1.090
 SOT  S   O1S  deloc   1.469  0.020  1.469
 SOT  S   O2S  deloc   1.469  0.020  1.469
 SOT  O4  S    deloc   1.473  0.020  1.473

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
 SOT  C6   O1  C2   110.95  3.000
 SOT  H22  C2  H21  107.93  3.000
 SOT  H22  C2  C3   109.75  3.000
 SOT  H21  C2  C3   109.34  3.000
 SOT  H22  C2  O1   107.43  3.000
 SOT  H21  C2  O1   110.53  3.000
 SOT  C3   C2  O1   111.76  3.000
 SOT  H32  C3  H31  107.84  3.000
 SOT  H32  C3  N4   111.90  3.000
 SOT  H31  C3  N4   109.84  3.000
 SOT  H32  C3  C2   109.67  3.000
 SOT  H31  C3  C2   108.65  3.000
 SOT  N4   C3  C2   108.90  3.000
 SOT  S    N4  C5   114.16  3.000
 SOT  S    N4  C3   114.12  3.000
 SOT  C5   N4  C3   110.53  3.000
 SOT  H52  C5  H51  107.83  3.000
 SOT  H52  C5  C6   109.66  3.000
 SOT  H51  C5  C6   108.67  3.000
 SOT  H52  C5  N4   111.91  3.000
 SOT  H51  C5  N4   109.84  3.000
 SOT  C6   C5  N4   108.88  3.000
 SOT  H62  C6  H61  107.91  3.000
 SOT  H62  C6  C5   109.35  3.000
 SOT  H61  C6  C5   109.74  3.000
 SOT  H62  C6  O1   110.53  3.000
 SOT  H61  C6  O1   107.43  3.000
 SOT  C5   C6  O1   111.78  3.000
 SOT  O4   S   O2S  113.13  3.000
 SOT  O4   S   O1S  113.15  3.000
 SOT  O2S  S   O1S  114.03  3.000
 SOT  O4   S   N4   107.70  3.000
 SOT  O2S  S   N4   103.85  3.000
 SOT  O1S  S   N4   103.86  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
 SOT  Var_01  N4   C3  C2  O1    57.34  30.0  1
 SOT  Var_02  N4   C5  C6  O1   -57.32  30.0  1
 SOT  Var_03  C5   C6  O1  C2    57.72  30.0  1
 SOT  Var_04  C6   C5  N4  C3    57.38  30.0  1
 SOT  Var_05  O1S  S   N4  C3  -175.80  30.0  3

