# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 09:43:29 2020
#   Inital geometry file: a 29 line input string
#   Ligand name: sulfuric diamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](N)(=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
 FUS  FUS  'sulfuric diamide         '  ligand  9  5  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_FUS
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
 FUS  NAA  N  NC2   0  -0.892   1.4355  -0.0595   0.6487
 FUS  SAE  S  S     0   1.464  -0.0018   0.0139  -0.1322
 FUS  OAC  O  OS    0  -0.667  -0.0585   1.3300  -0.7446
 FUS  OAD  O  OS    0  -0.673  -0.1247  -1.1599  -0.9745
 FUS  NAB  N  NC2   0  -0.891  -1.1335  -0.1834   1.0624
 FUS  H1   H  HNC2  0   0.418   1.6652   0.7847   1.1598
 FUS  H2   H  HNC2  0   0.417   1.5464  -0.8837   1.2280
 FUS  H3   H  HNC2  0   0.410  -1.1947   0.6254   1.6729
 FUS  H4   H  HNC2  0   0.414  -2.0491  -0.3874   0.6737

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
 FUS  NAB  SAE  single  1.657  0.020  1.657
 FUS  OAC  SAE  double  1.453  0.020  1.453
 FUS  NAA  SAE  single  1.637  0.020  1.637
 FUS  SAE  OAD  double  1.450  0.020  1.450
 FUS  NAA  H1   single  0.890  0.020  1.040
 FUS  NAA  H2   single  0.890  0.020  1.040
 FUS  NAB  H3   single  0.890  0.020  1.040
 FUS  NAB  H4   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
 FUS  H2   NAA  H1   111.37  3.000
 FUS  H2   NAA  SAE  113.90  3.000
 FUS  H1   NAA  SAE  113.71  3.000
 FUS  NAB  SAE  OAD  105.34  3.000
 FUS  OAD  SAE  OAC  119.03  3.000
 FUS  NAB  SAE  OAC  112.65  3.000
 FUS  OAD  SAE  NAA  108.37  3.000
 FUS  OAC  SAE  NAA  106.01  3.000
 FUS  NAB  SAE  NAA  104.49  3.000
 FUS  H4   NAB  H3   109.63  3.000
 FUS  H4   NAB  SAE  111.32  3.000
 FUS  H3   NAB  SAE  112.33  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
 FUS  Var_01  H3  NAB  SAE  NAA  70.89  30.0  3
 FUS  Var_02  H1  NAA  SAE  OAC  42.93  30.0  3

