# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun 18 23:26:27 2020
#   Inital geometry file: a 177 line input string
#   Ligand name: (6R,7S,10Z)-10-(2-amino-1,3-thiazol-4-yl)-1-(1,5-dihydroxy-4-oxo-1,4-dihydropyridin-2-yl)-7-formyl-13,13-dimethyl-3,9-dioxo-6-(sulfoamino)-12-oxa-2,4,8,11-tetraazatetradec-10-en-14-oic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(O/N=C(C(=O)N[C@H](C=O)[C@@H](CNC(=O)NCC1=CC(=O)C(=CN1O)O)N[S](O)(=O)=O)/c2csc(N)n2)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
 PFV  PFV  '(6R,7S,10Z)-10-(2-amino-1,3-thiazol-4-yl)-1-(1,5-dihydroxy-4-oxo-1,4-dihydropyridin-2-yl)-7-formyl-13,13-dimethyl-3,9-dioxo-6-(sulfoamino)-12-oxa-2,4,8,11-tetraazatetradec-10-en-14-oic acid'  ligand  66  42  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_PFV
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
 PFV  C36  C  C      0   0.743   3.6440  -1.2300   1.7102
 PFV  C34  C  CH2    0  -0.348   6.0965  -1.0231   1.6603
 PFV  C6   C  C      0   0.001  -4.0109   0.2367  -0.5196
 PFV  C9   C  CR5    0   0.342  -3.8253   1.6765  -0.7210
 PFV  O15  O  O2     0  -0.396  -5.2279  -1.5894  -0.6277
 PFV  C18  C  CH3    0  -0.672  -7.6035  -1.4459  -0.1185
 PFV  C16  C  CT     0   0.112  -6.5291  -2.0928  -0.9864
 PFV  C19  C  CH3    0  -0.668  -6.7956  -1.8398  -2.4660
 PFV  C26  C  CR16   0  -0.539   7.9514   0.0790   0.3705
 PFV  O37  O  O      0  -0.548   3.6678  -2.4349   1.9383
 PFV  N35  N  NH1    0  -0.678   4.7740  -0.4680   1.6366
 PFV  C27  C  CR6    0   0.399   6.8604  -0.7476   0.3923
 PFV  N28  N  NR6    0  -0.215   6.4558  -1.3147  -0.7592
 PFV  O38  O  OH1    0  -0.518   5.3457  -2.0971  -0.7707
 PFV  C29  C  CR16   0  -0.096   7.0684  -1.0871  -1.9553
 PFV  C30  C  CR6    0   0.151   8.1524  -0.2771  -2.0149
 PFV  O33  O  OH1    0  -0.630   8.7811  -0.0389  -3.1747
 PFV  C31  C  CR6    0   0.366   8.6754   0.3674  -0.8238
 PFV  O32  O  O      0  -0.530   9.6717   1.1046  -0.9164
 PFV  N4   N  NH1    0  -0.718   2.4952  -0.5318   1.5484
 PFV  C3   C  CH2    0  -0.230   1.2188  -1.1960   1.5360
 PFV  C2   C  CH1    0  -0.142   0.0739  -0.1828   1.5473
 PFV  N1   N  NC1    0  -0.744   0.0091   0.6203   0.3523
 PFV  S22  S  S      0   1.562   0.6373   2.1789   0.3255
 PFV  O25  O  OS     0  -0.736   0.0308   2.8485   1.4899
 PFV  O24  O  OS    -1  -0.748   2.1122   2.0873   0.4740
 PFV  O23  O  OS     0  -0.726   0.2399   2.6946  -0.9832
 PFV  CA   C  CH1    0  -0.201  -1.2692  -0.9663   1.7544
 PFV  C    C  C1     0   0.187  -1.4678  -1.2237   3.2273
 PFV  O    O  O      0  -0.361  -2.4691  -0.9538   3.8360
 PFV  N    N  NH1    0  -0.603  -2.4218  -0.3331   1.1955
 PFV  C5   C  C      0   0.516  -2.8305  -0.5893  -0.0581
 PFV  O7   O  O      0  -0.467  -2.3378  -1.4287  -0.7891
 PFV  N8   N  N      0  -0.071  -5.1440  -0.2608  -0.8156
 PFV  C17  C  C      0   0.397  -6.4858  -3.6192  -0.7053
 PFV  O21  O  O      0  -0.588  -5.4558  -4.0939  -0.2029
 PFV  O20  O  OC    -1  -0.614  -7.5272  -4.2308  -1.0135
 PFV  N13  N  N      0  -0.446  -3.0296   2.3585   0.1554
 PFV  C12  C  CR5    0   0.268  -2.9399   3.6103  -0.1657
 PFV  N14  N  NH2    0  -0.842  -2.2385   4.5235   0.5443
 PFV  S11  S  S2     0   0.167  -3.8691   4.0475  -1.5791
 PFV  C10  C  CR15   0  -0.552  -4.3792   2.4047  -1.7233
 PFV  H1   H  HCH2   0   0.276   6.6776  -0.6039   2.4837
 PFV  H2   H  HCH2   0   0.281   6.0200  -2.0943   1.8440
 PFV  H3   H  HCH3   0   0.230  -7.6504  -0.3682  -0.2807
 PFV  H4   H  HCH3   0   0.231  -8.5768  -1.8655  -0.3659
 PFV  H5   H  HCH3   0   0.228  -7.4214  -1.6251   0.9433
 PFV  H6   H  HCH3   0   0.227  -6.0133  -2.2760  -3.0908
 PFV  H7   H  HCH3   0   0.230  -7.7431  -2.2916  -2.7514
 PFV  H8   H  HCH3   0   0.227  -6.8507  -0.7724  -2.6839
 PFV  H9   H  HCR6   0   0.276   8.2693   0.5327   1.2999
 PFV  H10  H  HNH1   0   0.391   4.6927   0.5279   1.5092
 PFV  H11  H  HOH1   0   0.493   5.6451  -3.0074  -0.6260
 PFV  H12  H  HCR6   0   0.323   6.6447  -1.5852  -2.8159
 PFV  H13  H  HOH1   0   0.464   9.5154   0.5626  -2.9699
 PFV  H14  H  HNH1   0   0.405   2.5258   0.4108   1.1630
 PFV  H15  H  HCH2   0   0.230   1.0961  -1.8410   0.6552
 PFV  H16  H  HCH2   0   0.239   1.1375  -1.8506   2.4066
 PFV  H17  H  HCH1   0   0.270   0.2081   0.4997   2.3917
 PFV  H18  H  HNC1   0   0.387   0.1869   0.1185  -0.5098
 PFV  H19  H  HCH1   0   0.298  -1.1569  -1.9480   1.2796
 PFV  H20  H  H      0   0.206  -0.6018  -1.6855   3.7319
 PFV  H21  H  HNH1   0   0.406  -2.7188   0.5430   1.6030
 PFV  H23  H  HNH2   0   0.408  -1.4367   4.1146   1.0188
 PFV  H24  H  HNH2   0   0.391  -2.0303   5.3967   0.0881
 PFV  H25  H  HCR5   0   0.296  -5.0166   2.0761  -2.5277

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
 PFV  O38  N28  single    1.358  0.020  1.358
 PFV  C29  N28  single    1.363  0.020  1.363
 PFV  C29  C30  double    1.355  0.020  1.355
 PFV  O33  C30  single    1.341  0.020  1.341
 PFV  N28  C27  single    1.346  0.020  1.346
 PFV  C30  C31  single    1.452  0.020  1.452
 PFV  N4   C3   single    1.439  0.020  1.439
 PFV  N4   C36  single    1.354  0.020  1.354
 PFV  N35  C36  single    1.365  0.020  1.365
 PFV  N35  C34  single    1.434  0.020  1.434
 PFV  C3   C2   single    1.529  0.020  1.529
 PFV  C27  C34  single    1.506  0.020  1.506
 PFV  C27  C26  double    1.369  0.020  1.369
 PFV  C31  O32  double    1.243  0.020  1.243
 PFV  C31  C26  single    1.426  0.020  1.426
 PFV  O23  S22  deloc     1.462  0.020  1.462
 PFV  C36  O37  double    1.226  0.020  1.226
 PFV  C2   CA   single    1.569  0.020  1.569
 PFV  C2   N1   single    1.441  0.020  1.441
 PFV  O7   C5   double    1.217  0.020  1.217
 PFV  CA   C    single    1.508  0.020  1.508
 PFV  CA   N    single    1.429  0.020  1.429
 PFV  C    O    double    1.203  0.020  1.203
 PFV  O25  S22  deloc     1.474  0.020  1.474
 PFV  S22  N1   single    1.681  0.020  1.681
 PFV  S22  O24  deloc     1.485  0.020  1.485
 PFV  C5   N    single    1.343  0.020  1.343
 PFV  C5   C6   single    1.513  0.020  1.513
 PFV  C10  C9   aromatic  1.357  0.020  1.357
 PFV  C10  S11  aromatic  1.726  0.020  1.726
 PFV  C6   C9   single    1.466  0.020  1.466
 PFV  C6   N8   double    1.272  0.020  1.272
 PFV  C18  C16  single    1.525  0.020  1.525
 PFV  O15  N8   single    1.344  0.020  1.344
 PFV  O15  C16  single    1.441  0.020  1.441
 PFV  O21  C17  deloc     1.240  0.020  1.240
 PFV  C9   N13  aromatic  1.366  0.020  1.366
 PFV  C16  C17  single    1.553  0.020  1.553
 PFV  C16  C19  single    1.525  0.020  1.525
 PFV  S11  C12  aromatic  1.747  0.020  1.747
 PFV  C17  O20  deloc     1.246  0.020  1.246
 PFV  N13  C12  aromatic  1.295  0.020  1.295
 PFV  C12  N14  single    1.353  0.020  1.353
 PFV  C34  H1   single    0.970  0.020  1.090
 PFV  C34  H2   single    0.970  0.020  1.090
 PFV  C18  H3   single    0.970  0.020  1.090
 PFV  C18  H4   single    0.970  0.020  1.090
 PFV  C18  H5   single    0.970  0.020  1.090
 PFV  C19  H6   single    0.970  0.020  1.090
 PFV  C19  H7   single    0.970  0.020  1.090
 PFV  C19  H8   single    0.970  0.020  1.090
 PFV  C26  H9   single    0.930  0.020  1.080
 PFV  N35  H10  single    0.860  0.020  1.020
 PFV  O38  H11  single    0.850  0.020  0.980
 PFV  C29  H12  single    0.930  0.020  1.080
 PFV  O33  H13  single    0.850  0.020  0.980
 PFV  N4   H14  single    0.860  0.020  1.020
 PFV  C3   H15  single    0.970  0.020  1.090
 PFV  C3   H16  single    0.970  0.020  1.090
 PFV  C2   H17  single    0.970  0.020  1.090
 PFV  N1   H18  single    0.890  0.020  1.040
 PFV  CA   H19  single    0.970  0.020  1.090
 PFV  C    H20  single    0.930  0.020  1.080
 PFV  N    H21  single    0.890  0.020  1.040
 PFV  N14  H23  single    0.890  0.020  1.040
 PFV  N14  H24  single    0.890  0.020  1.040
 PFV  C10  H25  single    0.930  0.020  1.080

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
 PFV  N4   C36  N35  114.08  3.000
 PFV  N35  C36  O37  122.85  3.000
 PFV  N4   C36  O37  123.05  3.000
 PFV  H2   C34  H1   106.73  3.000
 PFV  H2   C34  C27  110.94  3.000
 PFV  H1   C34  C27  107.15  3.000
 PFV  H2   C34  N35  108.58  3.000
 PFV  H1   C34  N35  110.77  3.000
 PFV  C27  C34  N35  112.52  3.000
 PFV  N8   C6   C5   123.53  3.000
 PFV  N8   C6   C9   117.70  3.000
 PFV  C5   C6   C9   118.66  3.000
 PFV  C10  C9   N13  116.34  3.000
 PFV  N13  C9   C6   118.43  3.000
 PFV  C10  C9   C6   125.24  3.000
 PFV  N8   O15  C16  111.53  3.000
 PFV  H5   C18  H4   107.87  3.000
 PFV  H5   C18  H3   108.28  3.000
 PFV  H4   C18  H3   107.98  3.000
 PFV  H5   C18  C16  111.48  3.000
 PFV  H4   C18  C16  109.70  3.000
 PFV  H3   C18  C16  111.39  3.000
 PFV  C17  C16  C19  110.11  3.000
 PFV  C19  C16  C18  111.03  3.000
 PFV  C17  C16  C18  109.49  3.000
 PFV  C19  C16  O15  109.97  3.000
 PFV  C17  C16  O15  105.86  3.000
 PFV  C18  C16  O15  110.27  3.000
 PFV  H8   C19  H7   108.06  3.000
 PFV  H8   C19  H6   108.23  3.000
 PFV  H7   C19  H6   107.94  3.000
 PFV  H8   C19  C16  111.41  3.000
 PFV  H7   C19  C16  109.75  3.000
 PFV  H6   C19  C16  111.33  3.000
 PFV  H9   C26  C31  119.04  3.000
 PFV  H9   C26  C27  118.27  3.000
 PFV  C31  C26  C27  122.69  3.000
 PFV  H10  N35  C34  117.33  3.000
 PFV  H10  N35  C36  119.47  3.000
 PFV  C34  N35  C36  123.11  3.000
 PFV  N28  C27  C26  118.71  3.000
 PFV  C26  C27  C34  121.89  3.000
 PFV  N28  C27  C34  119.40  3.000
 PFV  C29  N28  O38  117.14  3.000
 PFV  C29  N28  C27  123.05  3.000
 PFV  O38  N28  C27  119.72  3.000
 PFV  H11  O38  N28  106.70  3.000
 PFV  H12  C29  C30  123.66  3.000
 PFV  H12  C29  N28  116.46  3.000
 PFV  C30  C29  N28  119.88  3.000
 PFV  C31  C30  O33  117.52  3.000
 PFV  C31  C30  C29  121.17  3.000
 PFV  O33  C30  C29  121.31  3.000
 PFV  H13  O33  C30  106.39  3.000
 PFV  O32  C31  C30  119.40  3.000
 PFV  O32  C31  C26  126.11  3.000
 PFV  C30  C31  C26  114.49  3.000
 PFV  H14  N4   C3   116.78  3.000
 PFV  H14  N4   C36  119.79  3.000
 PFV  C3   N4   C36  121.04  3.000
 PFV  H16  C3   H15  106.20  3.000
 PFV  H16  C3   C2   109.60  3.000
 PFV  H15  C3   C2   108.14  3.000
 PFV  H16  C3   N4   109.62  3.000
 PFV  H15  C3   N4   112.15  3.000
 PFV  C2   C3   N4   110.99  3.000
 PFV  H17  C2   CA   108.35  3.000
 PFV  H17  C2   N1   107.32  3.000
 PFV  CA   C2   N1   110.45  3.000
 PFV  H17  C2   C3   109.11  3.000
 PFV  N1   C2   C3   113.38  3.000
 PFV  CA   C2   C3   108.13  3.000
 PFV  H18  N1   S22  112.34  3.000
 PFV  H18  N1   C2   114.93  3.000
 PFV  S22  N1   C2   120.88  3.000
 PFV  O23  S22  O24  112.41  3.000
 PFV  O24  S22  O25  110.96  3.000
 PFV  O23  S22  O25  115.80  3.000
 PFV  O24  S22  N1   108.20  3.000
 PFV  O25  S22  N1   104.77  3.000
 PFV  O23  S22  N1   103.88  3.000
 PFV  H19  CA   N    108.07  3.000
 PFV  H19  CA   C    106.48  3.000
 PFV  N    CA   C    110.57  3.000
 PFV  H19  CA   C2   107.60  3.000
 PFV  N    CA   C2   114.69  3.000
 PFV  C    CA   C2   109.08  3.000
 PFV  H20  C    O    121.06  3.000
 PFV  H20  C    CA   114.50  3.000
 PFV  O    C    CA   124.44  3.000
 PFV  H21  N    C5   116.89  3.000
 PFV  H21  N    CA   117.60  3.000
 PFV  C5   N    CA   121.73  3.000
 PFV  O7   C5   N    124.67  3.000
 PFV  N    C5   C6   114.70  3.000
 PFV  O7   C5   C6   120.61  3.000
 PFV  O15  N8   C6   114.17  3.000
 PFV  O20  C17  O21  127.31  3.000
 PFV  O20  C17  C16  114.48  3.000
 PFV  O21  C17  C16  118.21  3.000
 PFV  C12  N13  C9   111.33  3.000
 PFV  S11  C12  N14  122.11  3.000
 PFV  N14  C12  N13  123.92  3.000
 PFV  S11  C12  N13  113.92  3.000
 PFV  H24  N14  H23  113.39  3.000
 PFV  H24  N14  C12  117.05  3.000
 PFV  H23  N14  C12  112.47  3.000
 PFV  C10  S11  C12   89.23  3.000
 PFV  H25  C10  S11  121.83  3.000
 PFV  H25  C10  C9   128.98  3.000
 PFV  S11  C10  C9   109.17  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
 PFV  CONST_01  C12  S11  C10  C9      0.00   0.0  0
 PFV  CONST_02  S11  C12  N13  C9      0.00   0.0  0
 PFV  CONST_03  S11  C10  C9   N13     0.00   0.0  0
 PFV  CONST_04  C10  S11  C12  N13     0.00   0.0  0
 PFV  CONST_05  C10  C9   N13  C12     0.00   0.0  0
 PFV  CONST_06  S11  C10  C9   C6    180.00   0.0  0
 PFV  CONST_07  C12  N13  C9   C6    180.00   0.0  0
 PFV  CONST_08  N14  C12  N13  C9    180.00   0.0  0
 PFV  CONST_09  C10  S11  C12  N14   180.00   0.0  0
 PFV  CONST_10  H25  C10  C9   N13   180.00   0.0  0
 PFV  CONST_13  O37  C36  N35  C34     0.00   0.0  0
 PFV  CONST_14  CA   N    C5   C6    180.00   0.0  0
 PFV  CONST_15  C3   N4   C36  O37     0.00   0.0  0
 PFV  CONST_16  O7   C5   N    CA      0.00   0.0  0
 PFV  CONST_17  N4   C36  N35  C34   180.00   0.0  0
 PFV  CONST_18  C3   N4   C36  N35   180.00   0.0  0
 PFV  CONST_20  H14  N4   C36  O37   180.00   0.0  0
 PFV  CONST_21  H10  N35  C36  O37   180.00   0.0  0
 PFV  Var_01    N35  C34  C27  C26   112.36  30.0  3
 PFV  Var_02    C10  C9   C6   C5    141.39  30.0  2
 PFV  Var_03    C27  C34  N35  C36   117.59  30.0  3
 PFV  Var_04    O7   C5   C6   C9   -113.36  30.0  2
 PFV  Var_05    C5   C6   N8   O15     2.78   0.0  2
 PFV  Var_06    C2   C3   N4   C36   171.64  30.0  3
 PFV  Var_07    O21  C17  C16  O15     3.24  30.0  3
 PFV  Var_08    O23  S22  N1   C2   -173.63  30.0  3
 PFV  Var_09    C17  C16  O15  N8   -179.35  30.0  3
 PFV  Var_10    H3   C18  C16  O15    63.06  30.0  3
 PFV  Var_11    H6   C19  C16  O15    56.03  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
 PFV  chir_01  C2  C3  CA  N1  positiv
 PFV  chir_02  CA  N   C2  C   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
 PFV  plan-1  C6   0.020
 PFV  plan-1  C9   0.020
 PFV  plan-1  N13  0.020
 PFV  plan-1  C12  0.020
 PFV  plan-1  N14  0.020
 PFV  plan-1  S11  0.020
 PFV  plan-1  C10  0.020
 PFV  plan-1  H25  0.020
 PFV  plan-2  C16  0.020
 PFV  plan-2  C17  0.020
 PFV  plan-2  O21  0.020
 PFV  plan-2  O20  0.020
 PFV  plan-3  CA   0.020
 PFV  plan-3  C    0.020
 PFV  plan-3  O    0.020
 PFV  plan-3  H20  0.020
 PFV  plan-4  C6   0.020
 PFV  plan-4  C9   0.020
 PFV  plan-4  O15  0.020
 PFV  plan-4  C5   0.020
 PFV  plan-4  N8   0.020
 PFV  plan-5  C34  0.020
 PFV  plan-5  C26  0.020
 PFV  plan-5  C27  0.020
 PFV  plan-5  N28  0.020
 PFV  plan-5  O38  0.020
 PFV  plan-5  C29  0.020
 PFV  plan-5  C30  0.020
 PFV  plan-5  O33  0.020
 PFV  plan-5  C31  0.020
 PFV  plan-5  O32  0.020
 PFV  plan-5  H9   0.020
 PFV  plan-5  H12  0.020
 PFV  plan-6  C36  0.020
 PFV  plan-6  C34  0.020
 PFV  plan-6  O37  0.020
 PFV  plan-6  N35  0.020
 PFV  plan-6  N4   0.020
 PFV  plan-6  C3   0.020
 PFV  plan-6  H10  0.020
 PFV  plan-6  H14  0.020
 PFV  plan-7  C6   0.020
 PFV  plan-7  CA   0.020
 PFV  plan-7  N    0.020
 PFV  plan-7  C5   0.020
 PFV  plan-7  O7   0.020
 PFV  plan-7  H21  0.020
 PFV  plan-8  C12  0.020
 PFV  plan-8  N14  0.020
 PFV  plan-8  H23  0.020
 PFV  plan-8  H24  0.020

