# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May 27 08:33:28 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  19  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 GRAND
;

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  -0.480  -2.9110   0.0140  -0.2542
 SOT  C2   C  CH2   0  -0.186  -2.2623  -1.1530   0.1939
 SOT  C3   C  CH2   0  -0.319  -0.8297  -1.2238  -0.3004
 SOT  N4   N  N     0  -0.608  -0.1368  -0.0078   0.1366
 SOT  C5   C  CH2   0  -0.319  -0.8114   1.2208  -0.2934
 SOT  C6   C  CH2   0  -0.186  -2.2451   1.1685   0.2005
 SOT  S    S  S     0   1.599   1.4885  -0.0199   0.1792
 SOT  O1S  O  OS    0  -0.645   1.9535   1.2189   0.7607
 SOT  O2S  O  OS    0  -0.645   1.9344  -1.2743   0.7419
 SOT  H21  H  HCH2  0   0.217  -2.2718  -1.2058   1.2910
 SOT  H22  H  HCH2  0   0.254  -2.8170  -2.0089  -0.1914
 SOT  H31  H  HCH2  0   0.281  -0.3527  -2.1026   0.1288
 SOT  H32  H  HCH2  0   0.253  -0.8062  -1.3150  -1.3917
 SOT  H51  H  HCH2  0   0.281  -0.3213   2.0899   0.1410
 SOT  H52  H  HCH2  0   0.253  -0.7865   1.3178  -1.3841
 SOT  H61  H  HCH2  0   0.254  -2.7870   2.0348  -0.1799
 SOT  H62  H  HCH2  0   0.217  -2.2536   1.2154   1.2978
 SOT  O4   O  OS    0  -0.722   1.8405  -0.0109  -1.3879
 SOT  H9   H  H     0   0.502   2.8007  -0.0076  -1.5424

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  1.408  0.020  1.408
 SOT  O1  C6   single  1.408  0.020  1.408
 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  1.466  0.020  1.466
 SOT  C3  H31  single  0.970  0.020  1.090
 SOT  C3  H32  single  0.970  0.020  1.090
 SOT  N4  C5   single  1.466  0.020  1.466
 SOT  N4  S    single  1.626  0.020  1.626
 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  double  1.445  0.020  1.445
 SOT  S   O2S  double  1.445  0.020  1.445
 SOT  O4  S    single  1.606  0.020  1.606
 SOT  O4  H9   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
 SOT  C6   O1  C2   111.03  3.000
 SOT  H22  C2  H21  108.11  3.000
 SOT  H22  C2  C3   109.18  3.000
 SOT  H21  C2  C3   109.35  3.000
 SOT  H22  C2  O1   107.68  3.000
 SOT  H21  C2  O1   110.71  3.000
 SOT  C3   C2  O1   111.71  3.000
 SOT  H32  C3  H31  108.44  3.000
 SOT  H32  C3  N4   110.85  3.000
 SOT  H31  C3  N4   110.19  3.000
 SOT  H32  C3  C2   110.41  3.000
 SOT  H31  C3  C2   108.85  3.000
 SOT  N4   C3  C2   108.08  3.000
 SOT  S    N4  C5   118.29  3.000
 SOT  S    N4  C3   118.30  3.000
 SOT  C5   N4  C3   112.96  3.000
 SOT  H52  C5  H51  108.46  3.000
 SOT  H52  C5  C6   110.41  3.000
 SOT  H51  C5  C6   108.85  3.000
 SOT  H52  C5  N4   110.84  3.000
 SOT  H51  C5  N4   110.18  3.000
 SOT  C6   C5  N4   108.08  3.000
 SOT  H62  C6  H61  108.11  3.000
 SOT  H62  C6  C5   109.33  3.000
 SOT  H61  C6  C5   109.18  3.000
 SOT  H62  C6  O1   110.73  3.000
 SOT  H61  C6  O1   107.68  3.000
 SOT  C5   C6  O1   111.71  3.000
 SOT  O4   S   O2S  108.49  3.000
 SOT  O4   S   O1S  108.49  3.000
 SOT  O2S  S   O1S  119.21  3.000
 SOT  O4   S   N4   101.16  3.000
 SOT  O2S  S   N4   108.97  3.000
 SOT  O1S  S   N4   109.01  3.000
 SOT  H9   O4  S    111.80  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    56.34  30.0  1
 SOT  Var_02  N4   C5  C6  O1   -56.33  30.0  1
 SOT  Var_03  C5   C6  O1  C2    59.83  30.0  1
 SOT  Var_04  C6   C5  N4  C3    55.22  30.0  1
 SOT  Var_05  O1S  S   N4  C3  -174.31  30.0  3

