# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 14:10:54 2020
#   Inital geometry file: a 65 line input string
#   Ligand name: N-sulfamoyl-L-glutamic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)N[C@@H](CCC(O)=O)C(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
 3K0  3K0  'N-sulfamoyl-L-glutamic acid'  ligand  24  14  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_3K0
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
 3K0  OE1  O  OH1   0  -0.595  -4.2491  -1.6210   0.1295
 3K0  CD   C  C     0   0.554  -3.6023  -0.4853   0.3671
 3K0  OE2  O  O     0  -0.443  -4.1106   0.4613   0.9142
 3K0  CG   C  CH2   0  -0.575  -2.1835  -0.5414  -0.1272
 3K0  CB   C  CH2   0  -0.461  -1.4244   0.7511   0.1232
 3K0  CA   C  CH1   0  -0.185  -0.0154   0.6984  -0.4788
 3K0  C    C  C     0   0.559   0.6847   2.0424  -0.3301
 3K0  OXT  O  OH1   0  -0.584   0.0883   2.9780  -1.0469
 3K0  O    O  O     0  -0.437   1.6548   2.2351   0.3575
 3K0  N    N  NC1   0  -0.764   0.7260  -0.3745   0.1425
 3K0  SAN  S  S     0   1.500   2.1786  -0.8763  -0.4295
 3K0  OAD  O  OS    0  -0.662   2.2508  -2.3248  -0.4256
 3K0  OAE  O  OS    0  -0.661   2.3661  -0.1908  -1.6996
 3K0  NAA  N  NC2   0  -0.900   3.2023  -0.3917   0.7641
 3K0  H1   H  HOH1  0   0.480  -5.1588  -1.5578   0.4562
 3K0  H2   H  HCH2  0   0.292  -1.6900  -1.3921   0.3488
 3K0  H3   H  HCH2  0   0.287  -2.2004  -0.7711  -1.1971
 3K0  H4   H  HCH2  0   0.278  -1.9601   1.5852  -0.3287
 3K0  H5   H  HCH2  0   0.262  -1.3599   0.9588   1.1942
 3K0  H6   H  HCH1  0   0.309  -0.1177   0.4914  -1.5468
 3K0  H7   H  HOH1  0   0.490   0.5347   3.8309  -0.9328
 3K0  H8   H  HNC1  0   0.423   0.6066  -0.4990   1.1407
 3K0  H9   H  HNC2  0   0.416   3.2644   0.6179   0.8367
 3K0  H10  H  HNC2  0   0.416   4.1201  -0.8161   0.6815

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
 3K0  O    C    double  1.205  0.020  1.205
 3K0  OE2  CD   double  1.206  0.020  1.206
 3K0  CD   OE1  single  1.328  0.020  1.328
 3K0  CD   CG   single  1.503  0.020  1.503
 3K0  C    OXT  single  1.321  0.020  1.321
 3K0  C    CA   single  1.523  0.020  1.523
 3K0  CG   CB   single  1.520  0.020  1.520
 3K0  CB   CA   single  1.533  0.020  1.533
 3K0  CA   N    single  1.445  0.020  1.445
 3K0  OAE  SAN  double  1.455  0.020  1.455
 3K0  N    SAN  single  1.640  0.020  1.640
 3K0  SAN  NAA  single  1.646  0.020  1.646
 3K0  SAN  OAD  double  1.450  0.020  1.450
 3K0  OE1  H1   single  0.850  0.020  0.980
 3K0  CG   H2   single  0.970  0.020  1.090
 3K0  CG   H3   single  0.970  0.020  1.090
 3K0  CB   H4   single  0.970  0.020  1.090
 3K0  CB   H5   single  0.970  0.020  1.090
 3K0  CA   H6   single  0.970  0.020  1.090
 3K0  OXT  H7   single  0.850  0.020  0.980
 3K0  N    H8   single  0.890  0.020  1.040
 3K0  NAA  H9   single  0.890  0.020  1.040
 3K0  NAA  H10  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
 3K0  H1   OE1  CD   109.94  3.000
 3K0  CG   CD   OE2  125.19  3.000
 3K0  CG   CD   OE1  111.64  3.000
 3K0  OE2  CD   OE1  123.17  3.000
 3K0  H3   CG   H2   105.63  3.000
 3K0  H3   CG   CB   110.33  3.000
 3K0  H2   CG   CB   111.40  3.000
 3K0  H3   CG   CD   108.34  3.000
 3K0  H2   CG   CD   108.18  3.000
 3K0  CB   CG   CD   112.67  3.000
 3K0  H5   CB   H4   106.86  3.000
 3K0  H5   CB   CA   109.70  3.000
 3K0  H4   CB   CA   108.38  3.000
 3K0  H5   CB   CG   110.65  3.000
 3K0  H4   CB   CG   109.71  3.000
 3K0  CA   CB   CG   111.42  3.000
 3K0  H6   CA   N    109.13  3.000
 3K0  H6   CA   C    107.80  3.000
 3K0  N    CA   C    112.18  3.000
 3K0  H6   CA   CB   107.71  3.000
 3K0  N    CA   CB   109.17  3.000
 3K0  C    CA   CB   110.72  3.000
 3K0  O    C    OXT  124.06  3.000
 3K0  OXT  C    CA   111.38  3.000
 3K0  O    C    CA   124.56  3.000
 3K0  H7   OXT  C    110.57  3.000
 3K0  H8   N    SAN  114.24  3.000
 3K0  H8   N    CA   117.04  3.000
 3K0  SAN  N    CA   122.13  3.000
 3K0  NAA  SAN  OAE  114.47  3.000
 3K0  NAA  SAN  OAD  105.14  3.000
 3K0  OAE  SAN  OAD  117.80  3.000
 3K0  OAD  SAN  N    110.41  3.000
 3K0  NAA  SAN  N    102.00  3.000
 3K0  OAE  SAN  N    105.93  3.000
 3K0  H10  NAA  H9   111.53  3.000
 3K0  H10  NAA  SAN  112.37  3.000
 3K0  H9   NAA  SAN  112.53  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
 3K0  CONST_01  H1   OE1  CD   OE2     0.00   0.0  0
 3K0  CONST_02  H7   OXT  C    CA    180.00   0.0  0
 3K0  Var_01    CB   CG   CD   OE1   179.55  30.0  3
 3K0  Var_02    CA   CB   CG   CD   -175.99  30.0  3
 3K0  Var_03    OAE  SAN  N    CA     -8.68  30.0  3
 3K0  Var_04    H9   NAA  SAN  N     -66.86  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 3K0  chir_01  CA  C  CB  N  positiv

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
 3K0  plan-1  OE1  0.020
 3K0  plan-1  CD   0.020
 3K0  plan-1  OE2  0.020
 3K0  plan-1  CG   0.020
 3K0  plan-1  H1   0.020
 3K0  plan-2  CA   0.020
 3K0  plan-2  C    0.020
 3K0  plan-2  OXT  0.020
 3K0  plan-2  O    0.020
 3K0  plan-2  H7   0.020

