# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 09:57:17 2020
#   Inital geometry file: a 28 line input string
#   Ligand name: 1-(oxidosulfanyl)methanamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC[S@H]=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
 OSM  OSM  1-(oxidosulfanyl)methanamine  ligand  9  4  .  2021-08-17  2021-08-17  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_OSM
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
 OSM  O    O  O     0  -0.792  -1.8200  -0.4500  -0.1700
 OSM  S    S  S3    0   0.544  -0.5933   0.4238  -0.0260
 OSM  C    C  CH2   0  -0.445   0.9065  -0.6333   0.1290
 OSM  N    N  NH2   0  -0.805   2.0246   0.2540   0.0429
 OSM  HS   H  HSH1  0   0.179  -0.2091   0.8447  -1.2673
 OSM  H1   H  HCH2  0   0.286   0.8760  -1.3617  -0.6802
 OSM  H2   H  HCH2  0   0.282   0.8078  -1.1598   1.0794
 OSM  HN1  H  HNH2  0   0.374   2.4757   0.3897   0.9338
 OSM  HN2  H  HNH2  0   0.377   2.7098  -0.0631  -0.6244

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
 OSM  O  S    double  1.513  0.020  1.513
 OSM  S  C    single  1.841  0.020  1.841
 OSM  S  HS   single  1.200  0.020  1.300
 OSM  C  N    single  1.430  0.020  1.430
 OSM  C  H1   single  0.970  0.020  1.090
 OSM  C  H2   single  0.970  0.020  1.090
 OSM  N  HN1  single  0.890  0.020  1.040
 OSM  N  HN2  single  0.890  0.020  1.040

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
 OSM  HS   S  C     91.39  3.000
 OSM  HS   S  O    108.64  3.000
 OSM  C    S  O    109.68  3.000
 OSM  H2   C  H1   108.78  3.000
 OSM  H2   C  N    115.00  3.000
 OSM  H1   C  N    113.08  3.000
 OSM  H2   C  S    106.07  3.000
 OSM  H1   C  S    107.37  3.000
 OSM  N    C  S    106.00  3.000
 OSM  HN2  N  HN1  108.87  3.000
 OSM  HN2  N  C    112.11  3.000
 OSM  HN1  N  C    112.35  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
 OSM  Var_01  N    C  S  O  170.92  30.0  3
 OSM  Var_02  HN1  N  C  S  106.79  30.0  3

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 OSM  plan-1  O   0.020
 OSM  plan-1  S   0.020
 OSM  plan-1  C   0.020
 OSM  plan-1  HS  0.020

