# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 13:22:56 2021
#   Inital geometry file: a 39 line input string
#   Ligand name: dimethylsulfamic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(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
 MAS  MAS  'dimethylsulfamic acid    '  ligand  14  7  .  2021-08-14  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_MAS
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
 MAS  S    S  S     0   1.579  2.4044  27.2946  19.8707
 MAS  O1   O  OS    0  -0.649  2.8302  28.2602  20.8598
 MAS  O2   O  OS    0  -0.643  1.1974  27.5385  19.1136
 MAS  N    N  N     0  -0.576  2.3311  25.7595  20.4569
 MAS  C1   C  CH3   0  -0.529  3.4002  25.3918  21.3817
 MAS  C2   C  CH3   0  -0.523  1.0101  25.2707  20.8481
 MAS  H11  H  HCH3  0   0.266  3.4364  24.3053  21.4287
 MAS  H12  H  HCH3  0   0.262  4.3667  25.7376  21.0230
 MAS  H13  H  HCH3  0   0.246  3.2326  25.7807  22.3887
 MAS  H21  H  HCH3  0   0.263  1.1104  24.2053  21.0429
 MAS  H22  H  HCH3  0   0.242  0.6312  25.7525  21.7527
 MAS  H23  H  HCH3  0   0.269  0.2954  25.3977  20.0414
 MAS  O3   O  OS    0  -0.710  3.6609  27.2022  18.8938
 MAS  H3   H  H     0   0.502  3.5094  26.5771  18.1657

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
 MAS  S   O1   double  1.446  0.020  1.446
 MAS  S   O2   double  1.446  0.020  1.446
 MAS  S   N    single  1.645  0.020  1.645
 MAS  N   C1   single  1.461  0.020  1.461
 MAS  N   C2   single  1.462  0.020  1.462
 MAS  C1  H11  single  0.970  0.020  1.090
 MAS  C1  H12  single  0.970  0.020  1.090
 MAS  C1  H13  single  0.970  0.020  1.090
 MAS  C2  H21  single  0.970  0.020  1.090
 MAS  C2  H22  single  0.970  0.020  1.090
 MAS  C2  H23  single  0.970  0.020  1.090
 MAS  O3  S    single  1.594  0.020  1.594
 MAS  O3  H3   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
 MAS  O3   S   N    101.50  3.000
 MAS  O3   S   O2   110.30  3.000
 MAS  N    S   O2   107.87  3.000
 MAS  O3   S   O1   103.04  3.000
 MAS  N    S   O1   113.11  3.000
 MAS  O2   S   O1   119.43  3.000
 MAS  C2   N   C1   114.06  3.000
 MAS  C2   N   S    116.60  3.000
 MAS  C1   N   S    115.34  3.000
 MAS  H13  C1  H12  109.10  3.000
 MAS  H13  C1  H11  108.71  3.000
 MAS  H12  C1  H11  107.58  3.000
 MAS  H13  C1  N    112.44  3.000
 MAS  H12  C1  N    111.20  3.000
 MAS  H11  C1  N    107.64  3.000
 MAS  H23  C2  H22  109.60  3.000
 MAS  H23  C2  H21  107.97  3.000
 MAS  H22  C2  H21  108.39  3.000
 MAS  H23  C2  N    110.92  3.000
 MAS  H22  C2  N    112.80  3.000
 MAS  H21  C2  N    106.99  3.000
 MAS  H3   O3  S    111.94  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
 MAS  Var_01  C1   N   S  O1   -38.74  30.0  3
 MAS  Var_02  H11  C1  N  S   -161.35  30.0  3
 MAS  Var_03  H21  C2  N  S    170.35  30.0  3

