# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 22:14:43 2020
#   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  13  7  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

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   1.513   0.5875   0.0073   0.1369
 MAS  O1   O  OS     0  -0.759   1.1606  -1.1777  -0.5167
 MAS  O2   O  OS     0  -0.759   1.1396   1.2783  -0.3526
 MAS  N    N  N      0  -0.563  -1.0308   0.0307  -0.3892
 MAS  C1   C  CH3    0  -0.525  -1.7601   1.2193   0.0229
 MAS  C2   C  CH3    0  -0.526  -1.7610  -1.1858  -0.0709
 MAS  H11  H  HCH3   0   0.238  -2.7356   1.2119  -0.4640
 MAS  H12  H  HCH3   0   0.209  -1.9259   1.2747   1.1058
 MAS  H13  H  HCH3   0   0.246  -1.2377   2.1178  -0.2960
 MAS  H21  H  HCH3   0   0.245  -1.2252  -2.0592  -0.4355
 MAS  H22  H  HCH3   0   0.209  -1.9475  -1.3120   1.0025
 MAS  H23  H  HCH3   0   0.239  -2.7263  -1.1533  -0.5769
 MAS  O3   O  OS    -1  -0.765   0.5812  -0.0923   1.6079

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   deloc   1.470  0.020  1.470
 MAS  S   O2   deloc   1.470  0.020  1.470
 MAS  S   N    single  1.702  0.020  1.702
 MAS  N   C1   single  1.454  0.020  1.454
 MAS  N   C2   single  1.454  0.020  1.454
 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    deloc   1.474  0.020  1.474

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    107.77  3.000
 MAS  O3   S   O2   113.10  3.000
 MAS  N    S   O2   104.03  3.000
 MAS  O3   S   O1   113.02  3.000
 MAS  N    S   O1   104.15  3.000
 MAS  O2   S   O1   113.75  3.000
 MAS  C2   N   C1   111.71  3.000
 MAS  C2   N   S    113.48  3.000
 MAS  C1   N   S    113.62  3.000
 MAS  H13  C1  H12  108.69  3.000
 MAS  H13  C1  H11  107.73  3.000
 MAS  H12  C1  H11  107.82  3.000
 MAS  H13  C1  N    110.57  3.000
 MAS  H12  C1  N    113.38  3.000
 MAS  H11  C1  N    108.46  3.000
 MAS  H23  C2  H22  107.88  3.000
 MAS  H23  C2  H21  107.73  3.000
 MAS  H22  C2  H21  108.63  3.000
 MAS  H23  C2  N    108.55  3.000
 MAS  H22  C2  N    113.32  3.000
 MAS  H21  C2  N    110.55  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  -173.51  30.0  3
 MAS  Var_02  H11  C1  N  S    172.62  30.0  3
 MAS  Var_03  H21  C2  N  S    -53.09  30.0  3

