# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 16:49:43 2021
#   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  36  22  .  2022-03-22  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

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  -0.446  22.8058  44.1606  46.5283
 LHK  CAQ  C  C     0   0.549  21.6039  44.1219  46.6052
 LHK  OAH  O  OH1   0  -0.596  20.9402  44.3190  47.7386
 LHK  CAM  C  CH2   0  -0.565  20.6939  43.7617  45.4613
 LHK  CAU  C  CH1   0  -0.187  19.3629  44.5097  45.4286
 LHK  CAS  C  C     0   0.569  19.5796  46.0122  45.3131
 LHK  OAJ  O  OH1   0  -0.593  18.4780  46.6596  44.9712
 LHK  OAD  O  O     0  -0.423  20.6256  46.5448  45.5762
 LHK  NAO  N  NC1   0  -0.757  18.4417  43.9710  44.4546
 LHK  SAV  S  S     0   1.541  18.5574  44.2488  42.8492
 LHK  OAE  O  OS    0  -0.649  18.4237  43.0089  42.1074
 LHK  OAF  O  OS    0  -0.649  19.7662  45.0412  42.6987
 LHK  N    N  NC1   0  -0.772  17.1987  45.0924  42.4958
 LHK  CA   C  CH1   0  -0.175  16.3422  44.7327  41.3847
 LHK  C    C  C     0   0.534  17.0181  44.7201  40.0222
 LHK  O    O  O     0  -0.435  16.5350  44.1596  39.0716
 LHK  OXT  O  OH1   0  -0.580  18.1433  45.4110  39.9885
 LHK  CB   C  CH2   0  -0.468  15.1257  45.6663  41.3512
 LHK  CG   C  CH2   0  -0.605  15.4455  47.1015  40.9572
 LHK  CD   C  C     0   0.564  14.2450  48.0044  41.0568
 LHK  OE2  O  O     0  -0.439  13.1370  47.6514  41.3732
 LHK  OE1  O  OH1   0  -0.594  14.5505  49.2581  40.7447
 LHK  H1   H  HOH1  0   0.483  21.5599  44.5145  48.4575
 LHK  H2   H  HCH2  0   0.307  20.4702  42.6950  45.5576
 LHK  H3   H  HCH2  0   0.284  21.2451  43.8902  44.5317
 LHK  H4   H  HCH1  0   0.335  18.8564  44.3611  46.3863
 LHK  H5   H  HOH1  0   0.491  18.6437  47.6146  44.9471
 LHK  H6   H  HNC1  0   0.434  17.5473  43.6349  44.7832
 LHK  H7   H  HNC1  0   0.420  17.2088  46.0533  42.8122
 LHK  H8   H  HCH1  0   0.318  15.9587  43.7246  41.5488
 LHK  H9   H  HOH1  0   0.488  18.5227  45.3925  39.0963
 LHK  H10  H  HCH2  0   0.278  14.6623  45.6350  42.3382
 LHK  H11  H  HCH2  0   0.277  14.4035  45.2420  40.6539
 LHK  H12  H  HCH2  0   0.295  15.8113  47.1596  39.9278
 LHK  H13  H  HCH2  0   0.284  16.2391  47.5359  41.5715
 LHK  H14  H  HOH1  0   0.482  13.7633  49.8193  40.8109

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    double  1.205  0.020  1.205
 LHK  OE2  CD   double  1.205  0.020  1.205
 LHK  OXT  C    single  1.321  0.020  1.321
 LHK  C    CA   single  1.521  0.020  1.521
 LHK  CD   OE1  single  1.328  0.020  1.328
 LHK  CD   CG   single  1.505  0.020  1.505
 LHK  CG   CB   single  1.522  0.020  1.522
 LHK  CB   CA   single  1.534  0.020  1.534
 LHK  CA   N    single  1.448  0.020  1.448
 LHK  OAE  SAV  double  1.451  0.020  1.451
 LHK  N    SAV  single  1.638  0.020  1.638
 LHK  OAF  SAV  double  1.453  0.020  1.453
 LHK  SAV  NAO  single  1.633  0.020  1.633
 LHK  NAO  CAU  single  1.445  0.020  1.445
 LHK  CAM  CAU  single  1.527  0.020  1.527
 LHK  CAM  CAQ  single  1.505  0.020  1.505
 LHK  CAU  CAS  single  1.522  0.020  1.522
 LHK  CAS  OAD  double  1.203  0.020  1.203
 LHK  CAS  OAJ  single  1.323  0.020  1.323
 LHK  OAB  CAQ  double  1.205  0.020  1.205
 LHK  CAQ  OAH  single  1.328  0.020  1.328
 LHK  OAH  H1   single  0.850  0.020  0.980
 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  OAJ  H5   single  0.850  0.020  0.980
 LHK  NAO  H6   single  0.860  0.020  1.020
 LHK  N    H7   single  0.890  0.020  1.040
 LHK  CA   H8   single  0.970  0.020  1.090
 LHK  OXT  H9   single  0.850  0.020  0.980
 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
 LHK  OE1  H14  single  0.850  0.020  0.980

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  112.45  3.000
 LHK  OAH  CAQ  OAB  123.24  3.000
 LHK  CAM  CAQ  OAB  124.20  3.000
 LHK  H1   OAH  CAQ  110.09  3.000
 LHK  H3   CAM  H2   107.09  3.000
 LHK  H3   CAM  CAU  111.43  3.000
 LHK  H2   CAM  CAU  107.53  3.000
 LHK  H3   CAM  CAQ  108.34  3.000
 LHK  H2   CAM  CAQ  106.86  3.000
 LHK  CAU  CAM  CAQ  115.21  3.000
 LHK  H4   CAU  NAO  104.15  3.000
 LHK  H4   CAU  CAS  105.46  3.000
 LHK  NAO  CAU  CAS  114.06  3.000
 LHK  H4   CAU  CAM  108.56  3.000
 LHK  CAS  CAU  CAM  111.16  3.000
 LHK  NAO  CAU  CAM  112.80  3.000
 LHK  OAD  CAS  OAJ  124.33  3.000
 LHK  OAJ  CAS  CAU  112.58  3.000
 LHK  OAD  CAS  CAU  122.97  3.000
 LHK  H5   OAJ  CAS  110.26  3.000
 LHK  H6   NAO  SAV  116.03  3.000
 LHK  H6   NAO  CAU  117.99  3.000
 LHK  SAV  NAO  CAU  123.64  3.000
 LHK  N    SAV  OAF  112.76  3.000
 LHK  OAF  SAV  OAE  119.32  3.000
 LHK  N    SAV  OAE  104.68  3.000
 LHK  OAF  SAV  NAO  104.68  3.000
 LHK  N    SAV  NAO  103.94  3.000
 LHK  OAE  SAV  NAO  110.53  3.000
 LHK  H7   N    CA   118.80  3.000
 LHK  H7   N    SAV  114.42  3.000
 LHK  CA   N    SAV  121.89  3.000
 LHK  H8   CA   CB   106.68  3.000
 LHK  H8   CA   C    106.45  3.000
 LHK  CB   CA   C    109.75  3.000
 LHK  H8   CA   N    108.78  3.000
 LHK  CB   CA   N    109.55  3.000
 LHK  C    CA   N    115.24  3.000
 LHK  OXT  C    O    124.39  3.000
 LHK  OXT  C    CA   113.40  3.000
 LHK  O    C    CA   122.18  3.000
 LHK  H9   OXT  C    110.29  3.000
 LHK  H11  CB   H10  106.63  3.000
 LHK  H11  CB   CG   109.91  3.000
 LHK  H10  CB   CG   110.52  3.000
 LHK  H11  CB   CA   107.61  3.000
 LHK  H10  CB   CA   107.44  3.000
 LHK  CG   CB   CA   114.39  3.000
 LHK  H13  CG   H12  105.35  3.000
 LHK  H13  CG   CD   107.66  3.000
 LHK  H12  CG   CD   107.28  3.000
 LHK  H13  CG   CB   112.43  3.000
 LHK  H12  CG   CB   111.34  3.000
 LHK  CD   CG   CB   112.39  3.000
 LHK  OE1  CD   OE2  123.36  3.000
 LHK  OE1  CD   CG   111.55  3.000
 LHK  OE2  CD   CG   125.08  3.000
 LHK  H14  OE1  CD   110.11  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  CONST_01  H1   OAH  CAQ  OAB     0.00   0.0  0
 LHK  CONST_02  H5   OAJ  CAS  CAU   180.00   0.0  0
 LHK  CONST_03  H9   OXT  C    CA    180.00   0.0  0
 LHK  CONST_04  H14  OE1  CD   CG    180.00   0.0  0
 LHK  Var_01    CAU  CAM  CAQ  OAB  -144.98  30.0  2
 LHK  Var_02    OAE  SAV  NAO  CAU   132.60  30.0  1
 LHK  Var_03    CA   N    SAV  NAO  -131.19  30.0  1
 LHK  Var_04    CD   CG   CB   CA   -174.92  30.0  1
 LHK  Var_05    OE2  CD   CG   CB     -1.97  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-1  H1   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-2  H5   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-3  H9   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
 LHK  plan-4  H14  0.020

