# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 19:46:03 2022
#   Inital geometry file: a 95 line input string
#   Ligand name: (2~{S})-2-[[(2~{S})-1,4-bis(oxidanyl)-1,4-bis(oxidanylidene)butan-2-yl]sulfamoylamino]pentanedioic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CC[C@H](N[S](=O)(=O)N[C@@H](CC(O)=O)C(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
 LHK  LHK  '(2~{S})-2-[[(2~{S})-1,4-bis(oxidanyl)-1,4-bis(oxidanylidene)butan-2-yl]sulfamoylamino]pentanedioic acid'  ligand  32  22  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_LHK
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
 LHK  OAB  O  O      0  -0.621  21.6282  42.8102  46.8446
 LHK  CAQ  C  C      0   0.416  20.4892  43.2976  46.6971
 LHK  OAH  O  OC    -1  -0.613  19.5954  43.3639  47.5663
 LHK  CAM  C  CH2    0  -0.574  20.1299  43.7846  45.2780
 LHK  CAU  C  CH1    0  -0.223  19.1617  44.9514  45.2707
 LHK  CAS  C  C      0   0.422  19.7737  46.3022  45.7318
 LHK  OAJ  O  OC    -1  -0.614  19.0754  47.3114  45.5000
 LHK  OAD  O  O      0  -0.585  20.8654  46.2637  46.3247
 LHK  NAO  N  NC1    0  -0.734  18.4062  45.1192  44.0083
 LHK  SAV  S  S      0   1.474  19.2465  45.2238  42.5844
 LHK  OAE  O  OS     0  -0.677  19.6906  43.8789  42.2320
 LHK  OAF  O  OS     0  -0.675  20.2829  46.2516  42.5702
 LHK  N    N  NC1    0  -0.744  18.0290  45.7727  41.6292
 LHK  CA   C  CH1    0  -0.240  16.9487  44.8518  41.2540
 LHK  C    C  C      0   0.426  16.9425  44.6639  39.7140
 LHK  O    O  O     -1  -0.593  16.1248  43.8375  39.2769
 LHK  OXT  O  OC     0  -0.594  17.7407  45.3664  39.0598
 LHK  CB   C  CH2    0  -0.384  15.6001  45.3664  41.7589
 LHK  CG   C  CH2    0  -0.590  15.1945  46.7060  41.1667
 LHK  CD   C  C      0   0.410  13.8609  47.2918  41.6730
 LHK  OE2  O  O      0  -0.606  13.1386  46.5659  42.3853
 LHK  OE1  O  OC    -1  -0.626  13.6082  48.4585  41.3045
 LHK  H2   H  HCH2   0   0.223  19.6657  42.9341  44.7670
 LHK  H3   H  HCH2   0   0.201  21.0433  44.0172  44.7292
 LHK  H4   H  HCH1   0   0.247  18.3833  44.7055  45.9996
 LHK  H6   H  HNC1   0   0.389  17.8581  45.9724  44.0981
 LHK  H7   H  HNC1   0   0.394  18.4162  46.1681  40.7678
 LHK  H8   H  HCH1   0   0.247  17.1257  43.8695  41.7029
 LHK  H10  H  HCH2   0   0.207  15.6452  45.4396  42.8490
 LHK  H11  H  HCH2   0   0.208  14.8453  44.6104  41.5364
 LHK  H12  H  HCH2   0   0.218  15.1174  46.6235  40.0760
 LHK  H13  H  HCH2   0   0.212  15.9833  47.4444  41.3418

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
 LHK  O    C    deloc   1.242  0.020  1.242
 LHK  OE2  CD   deloc   1.247  0.020  1.247
 LHK  OXT  C    deloc   1.249  0.020  1.249
 LHK  C    CA   single  1.551  0.020  1.551
 LHK  CD   OE1  deloc   1.249  0.020  1.249
 LHK  CD   CG   single  1.542  0.020  1.542
 LHK  CG   CB   single  1.520  0.020  1.520
 LHK  CB   CA   single  1.529  0.020  1.529
 LHK  CA   N    single  1.468  0.020  1.468
 LHK  OAE  SAV  double  1.459  0.020  1.459
 LHK  N    SAV  single  1.642  0.020  1.642
 LHK  OAF  SAV  double  1.460  0.020  1.460
 LHK  SAV  NAO  single  1.657  0.020  1.657
 LHK  NAO  CAU  single  1.481  0.020  1.481
 LHK  CAM  CAU  single  1.516  0.020  1.516
 LHK  CAM  CAQ  single  1.543  0.020  1.543
 LHK  CAU  CAS  single  1.553  0.020  1.553
 LHK  CAS  OAD  deloc   1.243  0.020  1.243
 LHK  CAS  OAJ  deloc   1.249  0.020  1.249
 LHK  OAB  CAQ  deloc   1.248  0.020  1.248
 LHK  CAQ  OAH  deloc   1.249  0.020  1.249
 LHK  CAM  H2   single  0.970  0.020  1.090
 LHK  CAM  H3   single  0.970  0.020  1.090
 LHK  CAU  H4   single  0.970  0.020  1.090
 LHK  NAO  H6   single  0.890  0.020  1.040
 LHK  N    H7   single  0.890  0.020  1.040
 LHK  CA   H8   single  0.970  0.020  1.090
 LHK  CB   H10  single  0.970  0.020  1.090
 LHK  CB   H11  single  0.970  0.020  1.090
 LHK  CG   H12  single  0.970  0.020  1.090
 LHK  CG   H13  single  0.970  0.020  1.090

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
 LHK  CAM  CAQ  OAH  117.19  3.000
 LHK  OAH  CAQ  OAB  126.30  3.000
 LHK  CAM  CAQ  OAB  116.40  3.000
 LHK  H3   CAM  H2   106.60  3.000
 LHK  H3   CAM  CAU  111.61  3.000
 LHK  H2   CAM  CAU  108.94  3.000
 LHK  H3   CAM  CAQ  109.58  3.000
 LHK  H2   CAM  CAQ  106.42  3.000
 LHK  CAU  CAM  CAQ  113.33  3.000
 LHK  H4   CAU  NAO  103.32  3.000
 LHK  H4   CAU  CAS  106.14  3.000
 LHK  NAO  CAU  CAS  110.84  3.000
 LHK  H4   CAU  CAM  106.14  3.000
 LHK  CAS  CAU  CAM  114.60  3.000
 LHK  NAO  CAU  CAM  114.66  3.000
 LHK  OAD  CAS  OAJ  127.21  3.000
 LHK  OAJ  CAS  CAU  115.30  3.000
 LHK  OAD  CAS  CAU  117.44  3.000
 LHK  H6   NAO  SAV  107.21  3.000
 LHK  H6   NAO  CAU  107.13  3.000
 LHK  SAV  NAO  CAU  118.76  3.000
 LHK  N    SAV  OAF  106.58  3.000
 LHK  OAF  SAV  OAE  115.49  3.000
 LHK  N    SAV  OAE  113.16  3.000
 LHK  OAF  SAV  NAO  114.39  3.000
 LHK  N    SAV  NAO   98.34  3.000
 LHK  OAE  SAV  NAO  107.68  3.000
 LHK  H7   N    CA   107.79  3.000
 LHK  H7   N    SAV  109.76  3.000
 LHK  CA   N    SAV  118.98  3.000
 LHK  H8   CA   CB   108.01  3.000
 LHK  H8   CA   C    107.40  3.000
 LHK  CB   CA   C    111.41  3.000
 LHK  H8   CA   N    109.82  3.000
 LHK  CB   CA   N    110.70  3.000
 LHK  C    CA   N    109.42  3.000
 LHK  OXT  C    O    127.66  3.000
 LHK  OXT  C    CA   116.71  3.000
 LHK  O    C    CA   115.63  3.000
 LHK  H11  CB   H10  106.15  3.000
 LHK  H11  CB   CG   110.28  3.000
 LHK  H10  CB   CG   109.90  3.000
 LHK  H11  CB   CA   108.03  3.000
 LHK  H10  CB   CA   108.38  3.000
 LHK  CG   CB   CA   113.79  3.000
 LHK  H13  CG   H12  105.10  3.000
 LHK  H13  CG   CD   108.33  3.000
 LHK  H12  CG   CD   107.12  3.000
 LHK  H13  CG   CB   109.88  3.000
 LHK  H12  CG   CB   109.87  3.000
 LHK  CD   CG   CB   115.96  3.000
 LHK  OE1  CD   OE2  126.49  3.000
 LHK  OE1  CD   CG   115.65  3.000
 LHK  OE2  CD   CG   117.85  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
 LHK  Var_01  CAU  CAM  CAQ  OAB  -149.42  30.0  2
 LHK  Var_02  OAE  SAV  NAO  CAU    76.15  30.0  1
 LHK  Var_03  CA   N    SAV  NAO   -72.28  30.0  1
 LHK  Var_04  CD   CG   CB   CA   -178.28  30.0  1
 LHK  Var_05  OE2  CD   CG   CB     -8.90  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
 LHK  chir_01  CAU  NAO  CAM  CAS  negativ
 LHK  chir_02  CA   N    C    CB   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
 LHK  plan-1  OAB  0.020
 LHK  plan-1  CAQ  0.020
 LHK  plan-1  OAH  0.020
 LHK  plan-1  CAM  0.020
 LHK  plan-2  CAU  0.020
 LHK  plan-2  CAS  0.020
 LHK  plan-2  OAJ  0.020
 LHK  plan-2  OAD  0.020
 LHK  plan-3  CA   0.020
 LHK  plan-3  C    0.020
 LHK  plan-3  O    0.020
 LHK  plan-3  OXT  0.020
 LHK  plan-4  CG   0.020
 LHK  plan-4  CD   0.020
 LHK  plan-4  OE2  0.020
 LHK  plan-4  OE1  0.020

