# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 14:44:14 2022
#   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  52  27  .  2022-03-10  2022-03-10
;
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  -0.702   6.7071   0.2564  -1.4359
 4J6  CAB  C  CH3    0  -0.703   2.7082  -1.4957   1.9290
 4J6  NAC  N  NC2    0  -0.956  -3.5887   2.1531   1.0689
 4J6  OAE  O  OC    -1  -0.593   0.5198   3.0152  -0.5082
 4J6  OAF  O  OS     0  -0.646  -5.7624   1.7507  -0.0395
 4J6  OAG  O  OS     0  -0.699  -3.9418   2.7392  -1.4259
 4J6  OAH  O  O      0  -0.581  -0.6922   2.1179   1.1474
 4J6  OAI  O  OH1    0  -0.615   4.5908   0.4251  -2.5868
 4J6  CAJ  C  C1     0   0.166   5.0149   0.1574   1.0954
 4J6  CAK  C  CH2    0  -0.239  -0.8177  -2.1985  -1.1093
 4J6  CAM  C  CH2    0  -0.449  -2.3691  -2.8111   0.5571
 4J6  NAN  N  NR15   0  -0.720   2.4679   1.0936  -0.0762
 4J6  NAO  N  NH1    0  -0.575  -2.0782  -1.5457  -1.4380
 4J6  SAQ  S  S2     0   0.018  -0.5859  -0.9319   1.3829
 4J6  CAS  C  CR5    0   0.216   1.1450   0.9312   0.3218
 4J6  CAT  C  CH1    0   0.033   5.2179   0.5528  -1.3314
 4J6  CAU  C  CR15   0  -0.321   2.1488  -1.1617   0.5498
 4J6  CAV  C  CH1    0  -0.145  -3.1058  -1.9426  -0.4712
 4J6  CAW  C  CH1    0  -0.441  -0.9010  -2.4381   0.3877
 4J6  CAX  C  CH1    0  -0.344   4.5180  -0.3184  -0.2451
 4J6  CAY  C  CR15   0  -0.027   2.9924  -0.2388  -0.3632
 4J6  CAZ  C  CR5    0  -0.116   0.8829  -0.3360   0.6680
 4J6  SBA  S  S      0   1.537  -4.3445   1.8376  -0.3532
 4J6  H1   H  HCH3   0   0.226   7.1518   0.8689  -2.2209
 4J6  H2   H  HCH3   0   0.252   7.2363   0.4742  -0.5114
 4J6  H3   H  HCH3   0   0.217   6.8832  -0.7942  -1.6801
 4J6  H4   H  HCH3   0   0.240   2.9231  -0.6001   2.5147
 4J6  H5   H  HCH3   0   0.238   1.9681  -2.0718   2.4865
 4J6  H6   H  HCH3   0   0.246   3.6126  -2.1022   1.8725
 4J6  H7   H  HNC2   0   0.389  -3.9536   2.9894   1.5142
 4J6  H8   H  HNC2   0   0.397  -2.5584   2.1682   0.9973
 4J6  H11  H  HOH1   0   0.456   4.7239  -0.4742  -2.9063
 4J6  H12  H  H      0   0.220   4.4910   1.0497   1.4799
 4J6  H14  H  HCH2   0   0.195  -0.7056  -3.1704  -1.6072
 4J6  H15  H  HCH2   0   0.226   0.0363  -1.5823  -1.3972
 4J6  H16  H  HCH2   0   0.246  -3.2128  -0.4198   1.0865
 4J6  H17  H  HCH2   0   0.286  -4.7829  -0.9766   0.4889
 4J6  H18  H  HCH2   0   0.256  -2.7399  -2.6730   1.5751
 4J6  H19  H  HCH2   0   0.263  -2.4865  -3.8691   0.3124
 4J6  H20  H  HNR5   0   0.363   2.5765   1.7745  -0.8136
 4J6  H21  H  HNH1   0   0.370  -2.3624  -1.7575  -2.3821
 4J6  H23  H  HNC1   0   0.438  -2.9041   0.3879  -1.2826
 4J6  H24  H  HCH1   0   0.195   5.0954   1.6056  -1.0612
 4J6  H25  H  HCR5   0   0.211   1.9749  -2.1066   0.0261
 4J6  H26  H  HCH1   0   0.232  -3.8899  -2.5225  -0.9657
 4J6  H27  H  HCH1   0   0.300  -0.2340  -3.2380   0.7110
 4J6  H28  H  HCH1   0   0.257   4.8327  -1.3591  -0.3885
 4J6  H29  H  HCR5   0   0.287   2.7310  -0.5197  -1.3919
 4J6  CAR  C  C      0   0.301   0.2359   2.1295   0.3177
 4J6  CAL  C  CH2    0  -0.260  -3.7673  -0.7149   0.1903
 4J6  NAP  N  NC1    0  -0.764  -3.7988   0.3656  -0.7835
 4J6  OAD  O  O      0  -0.381   5.8912  -0.3668   1.7286

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  1.455  0.020  1.455
 4J6  NAP  SBA  single  1.628  0.020  1.628
 4J6  NAP  CAL  single  1.455  0.020  1.455
 4J6  SBA  NAC  single  1.641  0.020  1.641
 4J6  SBA  OAG  double  1.458  0.020  1.458
 4J6  CAV  NAO  single  1.466  0.020  1.466
 4J6  CAV  CAL  single  1.543  0.020  1.543
 4J6  CAV  CAM  single  1.534  0.020  1.534
 4J6  NAO  CAK  single  1.457  0.020  1.457
 4J6  CAK  CAW  single  1.518  0.020  1.518
 4J6  CAM  CAW  single  1.524  0.020  1.524
 4J6  OAH  CAR  deloc   1.245  0.020  1.245
 4J6  CAW  SAQ  single  1.833  0.020  1.833
 4J6  CAR  OAE  deloc   1.244  0.020  1.244
 4J6  CAR  CAS  single  1.504  0.020  1.504
 4J6  SAQ  CAZ  single  1.739  0.020  1.739
 4J6  CAS  CAZ  double  1.339  0.020  1.339
 4J6  CAS  NAN  single  1.391  0.020  1.391
 4J6  CAZ  CAU  single  1.516  0.020  1.516
 4J6  NAN  CAY  single  1.460  0.020  1.460
 4J6  CAU  CAY  single  1.548  0.020  1.548
 4J6  CAU  CAB  single  1.525  0.020  1.525
 4J6  CAY  CAX  single  1.532  0.020  1.532
 4J6  CAJ  CAX  single  1.507  0.020  1.507
 4J6  CAJ  OAD  double  1.202  0.020  1.202
 4J6  CAX  CAT  single  1.559  0.020  1.559
 4J6  OAI  CAT  single  1.409  0.020  1.409
 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  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   107.70  3.000
 4J6  H3   CAA  H1   108.27  3.000
 4J6  H2   CAA  H1   107.52  3.000
 4J6  H3   CAA  CAT  111.11  3.000
 4J6  H2   CAA  CAT  112.26  3.000
 4J6  H1   CAA  CAT  109.82  3.000
 4J6  H6   CAB  H5   107.18  3.000
 4J6  H6   CAB  H4   108.72  3.000
 4J6  H5   CAB  H4   107.01  3.000
 4J6  H6   CAB  CAU  112.28  3.000
 4J6  H5   CAB  CAU  109.20  3.000
 4J6  H4   CAB  CAU  112.19  3.000
 4J6  H8   NAC  H7   112.14  3.000
 4J6  H8   NAC  SBA  113.71  3.000
 4J6  H7   NAC  SBA  111.89  3.000
 4J6  H11  OAI  CAT  108.58  3.000
 4J6  H12  CAJ  CAX  114.12  3.000
 4J6  H12  CAJ  OAD  121.01  3.000
 4J6  CAX  CAJ  OAD  124.86  3.000
 4J6  H15  CAK  H14  107.47  3.000
 4J6  H15  CAK  CAW  113.08  3.000
 4J6  H14  CAK  CAW  108.25  3.000
 4J6  H15  CAK  NAO  111.37  3.000
 4J6  H14  CAK  NAO  112.50  3.000
 4J6  CAW  CAK  NAO  104.22  3.000
 4J6  H19  CAM  H18  107.15  3.000
 4J6  H19  CAM  CAW  108.40  3.000
 4J6  H18  CAM  CAW  113.55  3.000
 4J6  H19  CAM  CAV  110.28  3.000
 4J6  H18  CAM  CAV  112.96  3.000
 4J6  CAW  CAM  CAV  104.44  3.000
 4J6  H20  NAN  CAY  115.67  3.000
 4J6  H20  NAN  CAS  112.96  3.000
 4J6  CAY  NAN  CAS  106.94  3.000
 4J6  H21  NAO  CAV  111.29  3.000
 4J6  H21  NAO  CAK  111.16  3.000
 4J6  CAV  NAO  CAK  109.66  3.000
 4J6  CAZ  SAQ  CAW  101.75  3.000
 4J6  CAZ  CAS  CAR  129.50  3.000
 4J6  CAZ  CAS  NAN  111.74  3.000
 4J6  CAR  CAS  NAN  118.75  3.000
 4J6  H24  CAT  CAX  108.39  3.000
 4J6  H24  CAT  OAI  104.93  3.000
 4J6  CAX  CAT  OAI  111.75  3.000
 4J6  H24  CAT  CAA  108.30  3.000
 4J6  OAI  CAT  CAA  110.89  3.000
 4J6  CAX  CAT  CAA  112.23  3.000
 4J6  H25  CAU  CAZ  112.02  3.000
 4J6  H25  CAU  CAY  108.61  3.000
 4J6  CAZ  CAU  CAY  100.15  3.000
 4J6  H25  CAU  CAB  107.58  3.000
 4J6  CAY  CAU  CAB  117.64  3.000
 4J6  CAZ  CAU  CAB  110.80  3.000
 4J6  H26  CAV  NAO  110.37  3.000
 4J6  H26  CAV  CAM  110.31  3.000
 4J6  NAO  CAV  CAM  105.00  3.000
 4J6  H26  CAV  CAL  107.95  3.000
 4J6  CAM  CAV  CAL  111.64  3.000
 4J6  NAO  CAV  CAL  111.58  3.000
 4J6  H27  CAW  SAQ  109.68  3.000
 4J6  H27  CAW  CAM  112.13  3.000
 4J6  SAQ  CAW  CAM  107.84  3.000
 4J6  H27  CAW  CAK  111.99  3.000
 4J6  SAQ  CAW  CAK  113.35  3.000
 4J6  CAM  CAW  CAK  101.60  3.000
 4J6  H28  CAX  CAY  108.96  3.000
 4J6  H28  CAX  CAT  108.09  3.000
 4J6  CAY  CAX  CAT  111.37  3.000
 4J6  H28  CAX  CAJ  108.75  3.000
 4J6  CAT  CAX  CAJ  107.19  3.000
 4J6  CAY  CAX  CAJ  112.37  3.000
 4J6  H29  CAY  CAX  107.22  3.000
 4J6  H29  CAY  CAU  105.68  3.000
 4J6  CAX  CAY  CAU  117.78  3.000
 4J6  H29  CAY  NAN  109.39  3.000
 4J6  CAX  CAY  NAN  112.94  3.000
 4J6  CAU  CAY  NAN  103.43  3.000
 4J6  CAU  CAZ  CAS  109.37  3.000
 4J6  CAU  CAZ  SAQ  123.42  3.000
 4J6  CAS  CAZ  SAQ  126.56  3.000
 4J6  NAP  SBA  OAG  105.79  3.000
 4J6  OAG  SBA  OAF  117.69  3.000
 4J6  NAP  SBA  OAF  109.25  3.000
 4J6  OAG  SBA  NAC  113.05  3.000
 4J6  NAP  SBA  NAC  104.39  3.000
 4J6  OAF  SBA  NAC  105.87  3.000
 4J6  CAS  CAR  OAH  116.19  3.000
 4J6  CAS  CAR  OAE  115.54  3.000
 4J6  OAH  CAR  OAE  128.27  3.000
 4J6  H17  CAL  H16  108.20  3.000
 4J6  H17  CAL  CAV  109.00  3.000
 4J6  H16  CAL  CAV  110.38  3.000
 4J6  H17  CAL  NAP  109.96  3.000
 4J6  H16  CAL  NAP  111.03  3.000
 4J6  CAV  CAL  NAP  108.25  3.000
 4J6  H23  NAP  SBA  113.69  3.000
 4J6  H23  NAP  CAL  108.86  3.000
 4J6  SBA  NAP  CAL  120.12  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  Var_01  CAU  CAZ  CAS  NAN     1.91  30.0  1
 4J6  Var_02  CAW  CAK  NAO  CAV   -26.88  30.0  1
 4J6  Var_03  CAZ  CAS  NAN  CAY    16.95  30.0  1
 4J6  Var_04  SBA  NAP  CAL  CAV  -175.66  30.0  1
 4J6  Var_05  CAL  NAP  SBA  NAC    46.95  30.0  2
 4J6  Var_06  H7   NAC  SBA  OAF   -56.11  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  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

