# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 29 04:40:53 2021
#   Inital geometry file: a 127 line input string
#   Ligand name: (4R,5S)-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-4-methyl-3-({(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl}sulfanyl)-4,5-dihydro-1H-pyrrole-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](O)[C@@H](C=O)[C@@H]1NC(=C(S[C@@H]2CN[C@H](CN[S](N)(=O)=O)C2)[C@@H]1C)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
 4J6  4J6  '(4R,5S)-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-4-methyl-3-({(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl}sulfanyl)-4,5-dihydro-1H-pyrrole-2-carboxylic acid'  ligand  53  27  .  2022-03-10  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_4J6
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
 4J6  CAA  C  CH3   0  -0.699  -3.0836  -21.9816   -8.4323
 4J6  CAB  C  CH3   0  -0.671  -1.3538  -17.6052   -9.2497
 4J6  NAC  N  NC2   0  -0.899   2.4200  -12.6259  -16.8163
 4J6  OAE  O  OH1   0  -0.602   3.6401  -18.9907  -10.4930
 4J6  OAF  O  OS    0  -0.673   2.0449  -14.5465  -18.3397
 4J6  OAG  O  OS    0  -0.662   2.9057  -15.0412  -16.0423
 4J6  OAH  O  O     0  -0.438   3.1188  -17.0290  -11.4419
 4J6  OAI  O  OH1   0  -0.656  -3.2225  -20.1912  -10.0577
 4J6  CAJ  C  C1    0   0.185  -0.1528  -21.7160   -8.7065
 4J6  CAK  C  CH2   0  -0.251  -1.6323  -16.9352  -13.6302
 4J6  CAM  C  CH2   0  -0.493  -1.4645  -14.6264  -13.1214
 4J6  NAN  N  NR15  0  -0.681   1.0302  -19.5918   -9.9603
 4J6  NAO  N  NR15  0  -0.595  -0.9443  -16.2967  -14.7334
 4J6  SAQ  S  S2    0   0.083   0.3554  -16.1591  -11.8279
 4J6  CAS  C  CR5   0   0.182   1.3917  -18.4464  -10.6921
 4J6  CAT  C  CH1   0   0.067  -2.4031  -21.2282   -9.5669
 4J6  CAU  C  CR15  0  -0.274  -0.9179  -18.3699  -10.4998
 4J6  CAV  C  CR15  0  -0.073  -1.0684  -14.8506  -14.5940
 4J6  CAW  C  CR15  0  -0.412  -1.3469  -16.0032  -12.4626
 4J6  CAX  C  CH1   0  -0.411  -1.0763  -20.6006   -9.1208
 4J6  CAY  C  CR15  0  -0.046  -0.3958  -19.8031  -10.2452
 4J6  CAZ  C  CR5   0  -0.134   0.3237  -17.7204  -11.0716
 4J6  SBA  S  S     0   1.485   2.0668  -14.2449  -16.9211
 4J6  H1   H  HCH3  0   0.244  -4.0601  -22.3501   -8.7510
 4J6  H2   H  HCH3  0   0.233  -2.5064  -22.8533   -8.1203
 4J6  H3   H  HCH3  0   0.233  -3.2258  -21.3405   -7.5607
 4J6  H4   H  HCH3  0   0.245  -2.2825  -18.0064   -8.8468
 4J6  H5   H  HCH3  0   0.235  -0.5913  -17.6433   -8.4707
 4J6  H6   H  HCH3  0   0.243  -1.5283  -16.5555   -9.4873
 4J6  H7   H  HNC2  0   0.410   2.5922  -12.3276  -15.8613
 4J6  H8   H  HNC2  0   0.414   3.2216  -12.3854  -17.3912
 4J6  H10  H  HOH1  0   0.488   4.5501  -18.7033  -10.6598
 4J6  H11  H  HOH1  0   0.455  -4.0135  -20.5883  -10.4362
 4J6  H12  H  H     0   0.194   0.0688  -22.4489   -9.5072
 4J6  H14  H  HCH2  0   0.219  -2.7235  -16.9996  -13.7579
 4J6  H15  H  HCH2  0   0.239  -1.2646  -17.9520  -13.4713
 4J6  H16  H  HCH2  0   0.253   1.0413  -14.5971  -14.3532
 4J6  H17  H  HCH2  0   0.239   0.1773  -13.0923  -14.7152
 4J6  H18  H  HCH2  0   0.263  -0.8647  -13.8584  -12.6284
 4J6  H19  H  HCH2  0   0.276  -2.5024  -14.3000  -13.0557
 4J6  H20  H  HNR5  0   0.374   1.5977  -20.3985  -10.1894
 4J6  H21  H  HNR5  0   0.355  -1.2665  -16.6253  -15.6314
 4J6  H23  H  HNC1  0   0.409  -0.1157  -13.8919  -16.9816
 4J6  H24  H  HCH1  0   0.209  -2.1788  -21.9445  -10.3721
 4J6  H25  H  HCR5  0   0.273  -1.7436  -18.3999  -11.2087
 4J6  H26  H  HCR5  0   0.236  -1.8570  -14.4394  -15.2378
 4J6  H27  H  HCR5  0   0.298  -2.0574  -16.1210  -11.6454
 4J6  H28  H  HCH1  0   0.268  -1.2353  -19.9629   -8.2475
 4J6  H29  H  HCR5  0   0.250  -0.4970  -20.3629  -11.1870
 4J6  OAD  O  O     0  -0.362   0.3281  -21.8438   -7.6096
 4J6  CAR  C  C     0   0.485   2.7841  -18.0677  -10.9186
 4J6  CAL  C  CH2   0  -0.276   0.2410  -14.1600  -14.9497
 4J6  NAP  N  NC1   0  -0.738   0.5328  -14.3723  -16.3654

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
 4J6  OAF  SBA  double  1.450  0.020  1.450
 4J6  NAP  SBA  single  1.636  0.020  1.636
 4J6  NAP  CAL  single  1.461  0.020  1.461
 4J6  SBA  NAC  single  1.660  0.020  1.660
 4J6  SBA  OAG  double  1.453  0.020  1.453
 4J6  CAV  NAO  single  1.458  0.020  1.458
 4J6  CAV  CAL  single  1.522  0.020  1.522
 4J6  CAV  CAM  single  1.541  0.020  1.541
 4J6  NAO  CAK  single  1.449  0.020  1.449
 4J6  CAK  CAW  single  1.521  0.020  1.521
 4J6  CAM  CAW  single  1.531  0.020  1.531
 4J6  OAH  CAR  double  1.210  0.020  1.210
 4J6  CAW  SAQ  single  1.823  0.020  1.823
 4J6  CAR  OAE  single  1.329  0.020  1.329
 4J6  CAR  CAS  single  1.461  0.020  1.461
 4J6  SAQ  CAZ  single  1.735  0.020  1.735
 4J6  CAS  CAZ  double  1.346  0.020  1.346
 4J6  CAS  NAN  single  1.407  0.020  1.407
 4J6  CAZ  CAU  single  1.513  0.020  1.513
 4J6  NAN  CAY  single  1.469  0.020  1.469
 4J6  CAU  CAY  single  1.546  0.020  1.546
 4J6  CAU  CAB  single  1.529  0.020  1.529
 4J6  CAY  CAX  single  1.537  0.020  1.537
 4J6  CAJ  CAX  single  1.506  0.020  1.506
 4J6  CAJ  OAD  double  1.204  0.020  1.204
 4J6  CAX  CAT  single  1.534  0.020  1.534
 4J6  OAI  CAT  single  1.410  0.020  1.410
 4J6  CAT  CAA  single  1.522  0.020  1.522
 4J6  CAA  H1   single  0.970  0.020  1.090
 4J6  CAA  H2   single  0.970  0.020  1.090
 4J6  CAA  H3   single  0.970  0.020  1.090
 4J6  CAB  H4   single  0.970  0.020  1.090
 4J6  CAB  H5   single  0.970  0.020  1.090
 4J6  CAB  H6   single  0.970  0.020  1.090
 4J6  NAC  H7   single  0.890  0.020  1.040
 4J6  NAC  H8   single  0.890  0.020  1.040
 4J6  OAE  H10  single  0.850  0.020  0.980
 4J6  OAI  H11  single  0.850  0.020  0.980
 4J6  CAJ  H12  single  0.930  0.020  1.080
 4J6  CAK  H14  single  0.970  0.020  1.090
 4J6  CAK  H15  single  0.970  0.020  1.090
 4J6  CAL  H16  single  0.970  0.020  1.090
 4J6  CAL  H17  single  0.970  0.020  1.090
 4J6  CAM  H18  single  0.970  0.020  1.090
 4J6  CAM  H19  single  0.970  0.020  1.090
 4J6  NAN  H20  single  0.890  0.020  1.040
 4J6  NAO  H21  single  0.890  0.020  1.040
 4J6  NAP  H23  single  0.890  0.020  1.040
 4J6  CAT  H24  single  0.970  0.020  1.090
 4J6  CAU  H25  single  0.970  0.020  1.090
 4J6  CAV  H26  single  0.970  0.020  1.090
 4J6  CAW  H27  single  0.970  0.020  1.090
 4J6  CAX  H28  single  0.970  0.020  1.090
 4J6  CAY  H29  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
 4J6  H3   CAA  H2   108.06  3.000
 4J6  H3   CAA  H1   108.37  3.000
 4J6  H2   CAA  H1   106.68  3.000
 4J6  H3   CAA  CAT  111.27  3.000
 4J6  H2   CAA  CAT  111.84  3.000
 4J6  H1   CAA  CAT  110.45  3.000
 4J6  H6   CAB  H5   107.53  3.000
 4J6  H6   CAB  H4   107.39  3.000
 4J6  H5   CAB  H4   108.61  3.000
 4J6  H6   CAB  CAU  110.43  3.000
 4J6  H5   CAB  CAU  111.54  3.000
 4J6  H4   CAB  CAU  111.18  3.000
 4J6  H8   NAC  H7   109.22  3.000
 4J6  H8   NAC  SBA  111.29  3.000
 4J6  H7   NAC  SBA  112.45  3.000
 4J6  H10  OAE  CAR  110.11  3.000
 4J6  H11  OAI  CAT  108.12  3.000
 4J6  H12  CAJ  CAX  114.44  3.000
 4J6  H12  CAJ  OAD  120.54  3.000
 4J6  CAX  CAJ  OAD  125.02  3.000
 4J6  H15  CAK  H14  107.22  3.000
 4J6  H15  CAK  CAW  113.29  3.000
 4J6  H14  CAK  CAW  108.12  3.000
 4J6  H15  CAK  NAO  111.16  3.000
 4J6  H14  CAK  NAO  114.10  3.000
 4J6  CAW  CAK  NAO  103.03  3.000
 4J6  H19  CAM  H18  106.57  3.000
 4J6  H19  CAM  CAW  108.45  3.000
 4J6  H18  CAM  CAW  113.34  3.000
 4J6  H19  CAM  CAV  110.23  3.000
 4J6  H18  CAM  CAV  113.11  3.000
 4J6  CAW  CAM  CAV  105.10  3.000
 4J6  H20  NAN  CAY  112.67  3.000
 4J6  H20  NAN  CAS  112.77  3.000
 4J6  CAY  NAN  CAS  105.41  3.000
 4J6  H21  NAO  CAV  112.39  3.000
 4J6  H21  NAO  CAK  112.49  3.000
 4J6  CAV  NAO  CAK  108.90  3.000
 4J6  CAZ  SAQ  CAW  102.21  3.000
 4J6  CAZ  CAS  CAR  124.95  3.000
 4J6  CAZ  CAS  NAN  112.46  3.000
 4J6  CAR  CAS  NAN  122.47  3.000
 4J6  H24  CAT  CAX  107.62  3.000
 4J6  H24  CAT  OAI  110.02  3.000
 4J6  CAX  CAT  OAI  107.64  3.000
 4J6  H24  CAT  CAA  108.32  3.000
 4J6  OAI  CAT  CAA  111.32  3.000
 4J6  CAX  CAT  CAA  111.86  3.000
 4J6  H25  CAU  CAZ  112.83  3.000
 4J6  H25  CAU  CAY  109.74  3.000
 4J6  CAZ  CAU  CAY  100.54  3.000
 4J6  H25  CAU  CAB  109.27  3.000
 4J6  CAY  CAU  CAB  115.16  3.000
 4J6  CAZ  CAU  CAB  109.16  3.000
 4J6  H26  CAV  NAO  112.12  3.000
 4J6  H26  CAV  CAM  108.73  3.000
 4J6  NAO  CAV  CAM  104.92  3.000
 4J6  H26  CAV  CAL  108.11  3.000
 4J6  CAM  CAV  CAL  112.22  3.000
 4J6  NAO  CAV  CAL  110.76  3.000
 4J6  H27  CAW  SAQ  109.79  3.000
 4J6  H27  CAW  CAM  111.72  3.000
 4J6  SAQ  CAW  CAM  107.36  3.000
 4J6  H27  CAW  CAK  112.79  3.000
 4J6  SAQ  CAW  CAK  112.95  3.000
 4J6  CAM  CAW  CAK  101.91  3.000
 4J6  H28  CAX  CAY  110.25  3.000
 4J6  H28  CAX  CAT  110.20  3.000
 4J6  CAY  CAX  CAT  112.49  3.000
 4J6  H28  CAX  CAJ  107.54  3.000
 4J6  CAT  CAX  CAJ  107.90  3.000
 4J6  CAY  CAX  CAJ  108.30  3.000
 4J6  H29  CAY  CAX  108.75  3.000
 4J6  H29  CAY  CAU  107.43  3.000
 4J6  CAX  CAY  CAU  116.85  3.000
 4J6  H29  CAY  NAN  109.17  3.000
 4J6  CAX  CAY  NAN  111.25  3.000
 4J6  CAU  CAY  NAN  103.08  3.000
 4J6  CAU  CAZ  CAS  108.24  3.000
 4J6  CAU  CAZ  SAQ  124.46  3.000
 4J6  CAS  CAZ  SAQ  126.42  3.000
 4J6  NAP  SBA  OAG  107.06  3.000
 4J6  OAG  SBA  OAF  119.10  3.000
 4J6  NAP  SBA  OAF  107.56  3.000
 4J6  OAG  SBA  NAC  111.93  3.000
 4J6  NAP  SBA  NAC  104.70  3.000
 4J6  OAF  SBA  NAC  105.53  3.000
 4J6  CAS  CAR  OAH  123.59  3.000
 4J6  CAS  CAR  OAE  112.61  3.000
 4J6  OAH  CAR  OAE  123.81  3.000
 4J6  H17  CAL  H16  108.46  3.000
 4J6  H17  CAL  CAV  110.02  3.000
 4J6  H16  CAL  CAV  108.77  3.000
 4J6  H17  CAL  NAP  111.15  3.000
 4J6  H16  CAL  NAP  108.99  3.000
 4J6  CAV  CAL  NAP  109.41  3.000
 4J6  H23  NAP  SBA  110.84  3.000
 4J6  H23  NAP  CAL  113.06  3.000
 4J6  SBA  NAP  CAL  120.33  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
 4J6  CONST_01  H10  OAE  CAR  CAS   180.00   0.0  0
 4J6  Var_01    CAU  CAZ  CAS  NAN     3.03  30.0  1
 4J6  Var_02    CAW  CAK  NAO  CAV   -36.79  30.0  1
 4J6  Var_03    CAZ  CAS  NAN  CAY    17.74  30.0  1
 4J6  Var_04    SBA  NAP  CAL  CAV  -157.66  30.0  1
 4J6  Var_05    CAL  NAP  SBA  NAC   -69.78  30.0  2
 4J6  Var_06    H7   NAC  SBA  OAF  -171.84  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
 4J6  chir_01  CAT  CAX  OAI  CAA  positiv
 4J6  chir_02  CAU  CAZ  CAY  CAB  negativ
 4J6  chir_03  CAV  NAO  CAL  CAM  positiv
 4J6  chir_04  CAW  SAQ  CAK  CAM  positiv
 4J6  chir_05  CAX  CAY  CAJ  CAT  positiv
 4J6  chir_06  CAY  NAN  CAX  CAU  negativ

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
 4J6  plan-1  NAN  0.020
 4J6  plan-1  CAS  0.020
 4J6  plan-1  CAY  0.020
 4J6  plan-1  H20  0.020
 4J6  plan-2  OAE  0.020
 4J6  plan-2  OAH  0.020
 4J6  plan-2  CAS  0.020
 4J6  plan-2  H10  0.020
 4J6  plan-2  CAR  0.020
 4J6  plan-3  CAJ  0.020
 4J6  plan-3  CAX  0.020
 4J6  plan-3  H12  0.020
 4J6  plan-3  OAD  0.020

