# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 17:14:23 2020
#   Inital geometry file: a 132 line input string
#   Ligand name: (2~{S})-2-[[(2~{S})-6-[(4-fluorophenyl)amino]-1-oxidanyl-1,6-bis(oxidanylidene)hexan-2-yl]carbamoylamino]pentanedioic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CC[C@H](NC(=O)N[C@@H](CCCC(=O)Nc1ccc(F)cc1)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
 FVZ  FVZ  '(2~{S})-2-[[(2~{S})-6-[(4-fluorophenyl)amino]-1-oxidanyl-1,6-bis(oxidanylidene)hexan-2-yl]carbamoylamino]pentanedioic acid'  ligand  49  30  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FVZ
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
 FVZ  OBC  O  O      0  -0.610   6.9204  -2.8309   2.2415
 FVZ  CBB  C  C      0   0.410   6.9805  -1.5853   2.2297
 FVZ  OBD  O  OC    -1  -0.635   7.6885  -0.8750   2.9759
 FVZ  CBA  C  CH2    0  -0.575   6.1021  -0.8292   1.2176
 FVZ  CAZ  C  CH2    0  -0.445   5.3631  -1.6968   0.2115
 FVZ  CAV  C  CH1    0  -0.179   4.5587  -0.9016  -0.8181
 FVZ  CAW  C  C      0   0.401   3.9994  -1.8558  -1.9016
 FVZ  OAY  O  O      0  -0.606   2.7863  -2.1303  -1.8621
 FVZ  OAX  O  OC    -1  -0.624   4.8414  -2.2955  -2.7125
 FVZ  NAU  N  NH1    0  -0.669   3.5329  -0.1355  -0.1460
 FVZ  CAA  C  C      0   0.739   2.7827   0.7517  -0.8556
 FVZ  OAT  O  O      0  -0.564   3.1311   1.1776  -1.9533
 FVZ  N    N  NH1    0  -0.671   1.6147   1.1333  -0.2625
 FVZ  CA   C  CH1    0  -0.184   0.9603   2.3454  -0.6992
 FVZ  C    C  C      0   0.403   1.7932   3.6258  -0.4380
 FVZ  OXT  O  OC    -1  -0.622   1.3908   4.6516  -1.0251
 FVZ  O    O  O      0  -0.600   2.7566   3.5391   0.3435
 FVZ  CB   C  CH2    0  -0.457  -0.4013   2.4670  -0.0164
 FVZ  CAM  C  CH2    0  -0.404  -1.3627   1.3286  -0.3364
 FVZ  CAL  C  CH2    0  -0.598  -2.7091   1.5514   0.3320
 FVZ  CAJ  C  C      0   0.556  -3.7258   0.4636   0.0588
 FVZ  OAK  O  O      0  -0.468  -3.4657  -0.5574  -0.5510
 FVZ  NAI  N  NH1    0  -0.748  -4.9544   0.7443   0.5712
 FVZ  CAC  C  CR6    0   0.367  -6.1190  -0.0276   0.5660
 FVZ  CAB  C  CR16   0  -0.300  -6.2755  -1.2166  -0.1489
 FVZ  CAD  C  CR16   0  -0.400  -7.4776  -1.9099  -0.0940
 FVZ  CAF  C  CR6    0   0.506  -8.5171  -1.4180   0.6665
 FVZ  FAH  F  F      0  -0.319  -9.6776  -2.0962   0.7156
 FVZ  CAG  C  CR16   0  -0.398  -8.3920  -0.2421   1.3802
 FVZ  CAE  C  CR16   0  -0.335  -7.1922   0.4451   1.3260
 FVZ  H2   H  HCH2   0   0.224   5.3904  -0.2174   1.7823
 FVZ  H3   H  HCH2   0   0.213   6.7319  -0.1069   0.6850
 FVZ  H4   H  HCH2   0   0.222   6.0772  -2.3158  -0.3336
 FVZ  H5   H  HCH2   0   0.206   4.6956  -2.3923   0.7320
 FVZ  H6   H  HCH1   0   0.216   5.2414  -0.2019  -1.3088
 FVZ  H8   H  HNH1   0   0.366   3.0634  -0.6204   0.6045
 FVZ  H9   H  HNH1   0   0.367   1.5432   0.9511   0.7277
 FVZ  H10  H  HCH1   0   0.223   0.7855   2.2716  -1.7761
 FVZ  H12  H  HCH2   0   0.217  -0.2598   2.5387   1.0692
 FVZ  H13  H  HCH2   0   0.232  -0.8445   3.4148  -0.3288
 FVZ  H14  H  HCH2   0   0.222  -1.4911   1.2599  -1.4201
 FVZ  H15  H  HCH2   0   0.229  -0.9401   0.3762  -0.0117
 FVZ  H16  H  HCH2   0   0.274  -2.5800   1.6283   1.4173
 FVZ  H17  H  HCH2   0   0.267  -3.1329   2.5116   0.0194
 FVZ  H18  H  HNH1   0   0.416  -5.0291   1.6181   1.0709
 FVZ  H19  H  HCR6   0   0.288  -5.4756  -1.6125  -0.7514
 FVZ  H20  H  HCR6   0   0.281  -7.5927  -2.8314  -0.6495
 FVZ  H21  H  HCR6   0   0.283  -9.2130   0.1358   1.9752
 FVZ  H22  H  HCR6   0   0.280  -7.0892   1.3654   1.8887

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
 FVZ  CAG  CAE  aromatic  1.384  0.020  1.384
 FVZ  CAG  CAF  aromatic  1.381  0.020  1.381
 FVZ  FAH  CAF  single    1.345  0.020  1.345
 FVZ  OAY  CAW  deloc     1.244  0.020  1.244
 FVZ  OBC  CBB  deloc     1.247  0.020  1.247
 FVZ  CAE  CAC  aromatic  1.397  0.020  1.397
 FVZ  CAF  CAD  aromatic  1.379  0.020  1.379
 FVZ  CAW  OAX  deloc     1.249  0.020  1.249
 FVZ  CAW  CAV  single    1.548  0.020  1.548
 FVZ  CBB  OBD  deloc     1.250  0.020  1.250
 FVZ  CBB  CBA  single    1.539  0.020  1.539
 FVZ  CAC  NAI  single    1.397  0.020  1.397
 FVZ  CAC  CAB  aromatic  1.396  0.020  1.396
 FVZ  CBA  CAZ  single    1.520  0.020  1.520
 FVZ  CAD  CAB  aromatic  1.389  0.020  1.389
 FVZ  CAZ  CAV  single    1.530  0.020  1.530
 FVZ  NAI  CAJ  single    1.360  0.020  1.360
 FVZ  CAV  NAU  single    1.446  0.020  1.446
 FVZ  CAJ  CAL  single    1.514  0.020  1.514
 FVZ  CAJ  OAK  double    1.217  0.020  1.217
 FVZ  OAT  CAA  double    1.228  0.020  1.228
 FVZ  NAU  CAA  single    1.361  0.020  1.361
 FVZ  CAL  CAM  single    1.520  0.020  1.520
 FVZ  CAA  N    single    1.364  0.020  1.364
 FVZ  CB   CAM  single    1.524  0.020  1.524
 FVZ  CB   CA   single    1.528  0.020  1.528
 FVZ  N    CA   single    1.445  0.020  1.445
 FVZ  CA   C    single    1.550  0.020  1.550
 FVZ  C    O    deloc     1.243  0.020  1.243
 FVZ  C    OXT  deloc     1.249  0.020  1.249
 FVZ  CBA  H2   single    0.970  0.020  1.090
 FVZ  CBA  H3   single    0.970  0.020  1.090
 FVZ  CAZ  H4   single    0.970  0.020  1.090
 FVZ  CAZ  H5   single    0.970  0.020  1.090
 FVZ  CAV  H6   single    0.970  0.020  1.090
 FVZ  NAU  H8   single    0.890  0.020  1.040
 FVZ  N    H9   single    0.890  0.020  1.040
 FVZ  CA   H10  single    0.970  0.020  1.090
 FVZ  CB   H12  single    0.970  0.020  1.090
 FVZ  CB   H13  single    0.970  0.020  1.090
 FVZ  CAM  H14  single    0.970  0.020  1.090
 FVZ  CAM  H15  single    0.970  0.020  1.090
 FVZ  CAL  H16  single    0.970  0.020  1.090
 FVZ  CAL  H17  single    0.970  0.020  1.090
 FVZ  NAI  H18  single    0.860  0.020  1.020
 FVZ  CAB  H19  single    0.930  0.020  1.080
 FVZ  CAD  H20  single    0.930  0.020  1.080
 FVZ  CAG  H21  single    0.930  0.020  1.080
 FVZ  CAE  H22  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
 FVZ  CBA  CBB  OBD  115.90  3.000
 FVZ  CBA  CBB  OBC  118.00  3.000
 FVZ  OBD  CBB  OBC  126.10  3.000
 FVZ  H3   CBA  H2   104.81  3.000
 FVZ  H3   CBA  CAZ  109.50  3.000
 FVZ  H2   CBA  CAZ  110.13  3.000
 FVZ  H3   CBA  CBB  108.38  3.000
 FVZ  H2   CBA  CBB  107.83  3.000
 FVZ  CAZ  CBA  CBB  115.62  3.000
 FVZ  H5   CAZ  H4   106.02  3.000
 FVZ  H5   CAZ  CAV  109.23  3.000
 FVZ  H4   CAZ  CAV  107.63  3.000
 FVZ  H5   CAZ  CBA  110.12  3.000
 FVZ  H4   CAZ  CBA  109.66  3.000
 FVZ  CAV  CAZ  CBA  113.86  3.000
 FVZ  H6   CAV  NAU  108.21  3.000
 FVZ  H6   CAV  CAW  107.80  3.000
 FVZ  NAU  CAV  CAW  113.30  3.000
 FVZ  H6   CAV  CAZ  107.83  3.000
 FVZ  NAU  CAV  CAZ  109.61  3.000
 FVZ  CAW  CAV  CAZ  109.92  3.000
 FVZ  OAX  CAW  OAY  126.88  3.000
 FVZ  OAX  CAW  CAV  115.33  3.000
 FVZ  OAY  CAW  CAV  117.76  3.000
 FVZ  H8   NAU  CAA  116.38  3.000
 FVZ  H8   NAU  CAV  114.90  3.000
 FVZ  CAA  NAU  CAV  119.60  3.000
 FVZ  N    CAA  OAT  122.31  3.000
 FVZ  N    CAA  NAU  115.30  3.000
 FVZ  OAT  CAA  NAU  122.39  3.000
 FVZ  H9   N    CA   114.57  3.000
 FVZ  H9   N    CAA  115.89  3.000
 FVZ  CA   N    CAA  119.40  3.000
 FVZ  H10  CA   CB   107.63  3.000
 FVZ  H10  CA   C    107.92  3.000
 FVZ  CB   CA   C    109.75  3.000
 FVZ  H10  CA   N    108.27  3.000
 FVZ  C    CA   N    113.50  3.000
 FVZ  CB   CA   N    109.59  3.000
 FVZ  O    C    OXT  127.05  3.000
 FVZ  OXT  C    CA   115.24  3.000
 FVZ  O    C    CA   117.69  3.000
 FVZ  H13  CB   H12  106.19  3.000
 FVZ  H13  CB   CAM  109.41  3.000
 FVZ  H12  CB   CAM  109.75  3.000
 FVZ  H13  CB   CA   107.63  3.000
 FVZ  H12  CB   CA   109.41  3.000
 FVZ  CAM  CB   CA   114.13  3.000
 FVZ  H15  CAM  H14  106.59  3.000
 FVZ  H15  CAM  CAL  109.88  3.000
 FVZ  H14  CAM  CAL  109.94  3.000
 FVZ  H15  CAM  CB   110.19  3.000
 FVZ  H14  CAM  CB   109.22  3.000
 FVZ  CAL  CAM  CB   110.92  3.000
 FVZ  H17  CAL  H16  105.47  3.000
 FVZ  H17  CAL  CAJ  108.58  3.000
 FVZ  H16  CAL  CAJ  107.96  3.000
 FVZ  H17  CAL  CAM  110.24  3.000
 FVZ  H16  CAL  CAM  109.98  3.000
 FVZ  CAJ  CAL  CAM  114.22  3.000
 FVZ  NAI  CAJ  OAK  123.69  3.000
 FVZ  OAK  CAJ  CAL  123.34  3.000
 FVZ  NAI  CAJ  CAL  112.97  3.000
 FVZ  H18  NAI  CAC  114.73  3.000
 FVZ  H18  NAI  CAJ  115.59  3.000
 FVZ  CAC  NAI  CAJ  129.59  3.000
 FVZ  CAE  CAC  CAB  118.72  3.000
 FVZ  CAB  CAC  NAI  124.46  3.000
 FVZ  CAE  CAC  NAI  116.82  3.000
 FVZ  H19  CAB  CAD  118.79  3.000
 FVZ  H19  CAB  CAC  121.09  3.000
 FVZ  CAD  CAB  CAC  120.13  3.000
 FVZ  H20  CAD  CAF  120.45  3.000
 FVZ  H20  CAD  CAB  119.79  3.000
 FVZ  CAF  CAD  CAB  119.76  3.000
 FVZ  CAG  CAF  FAH  119.24  3.000
 FVZ  FAH  CAF  CAD  119.39  3.000
 FVZ  CAG  CAF  CAD  121.37  3.000
 FVZ  H21  CAG  CAE  120.39  3.000
 FVZ  H21  CAG  CAF  120.85  3.000
 FVZ  CAE  CAG  CAF  118.76  3.000
 FVZ  H22  CAE  CAG  118.94  3.000
 FVZ  H22  CAE  CAC  119.78  3.000
 FVZ  CAG  CAE  CAC  121.28  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
 FVZ  CONST_01  CAF  CAG  CAE  CAC     0.00   0.0  0
 FVZ  CONST_02  CAF  CAD  CAB  CAC     0.00   0.0  0
 FVZ  CONST_03  CAG  CAE  CAC  CAB     0.00   0.0  0
 FVZ  CONST_04  CAG  CAF  CAD  CAB     0.00   0.0  0
 FVZ  CONST_05  CAE  CAG  CAF  CAD     0.00   0.0  0
 FVZ  CONST_06  CAE  CAC  CAB  CAD     0.00   0.0  0
 FVZ  CONST_07  CAG  CAE  CAC  NAI   180.00   0.0  0
 FVZ  CONST_08  CAD  CAB  CAC  NAI   180.00   0.0  0
 FVZ  CONST_09  FAH  CAF  CAD  CAB   180.00   0.0  0
 FVZ  CONST_10  CAE  CAG  CAF  FAH   180.00   0.0  0
 FVZ  CONST_11  H21  CAG  CAE  CAC   180.00   0.0  0
 FVZ  CONST_12  H20  CAD  CAB  CAC   180.00   0.0  0
 FVZ  CONST_13  H22  CAE  CAC  CAB   180.00   0.0  0
 FVZ  CONST_14  H19  CAB  CAD  CAF   180.00   0.0  0
 FVZ  CONST_15  CAE  CAC  NAI  CAJ   180.00   0.0  0
 FVZ  CONST_16  CAB  CAC  NAI  CAJ     0.00   0.0  0
 FVZ  CONST_17  H18  NAI  CAC  CAB   180.00   0.0  0
 FVZ  CONST_18  CAC  NAI  CAJ  CAL   180.00   0.0  0
 FVZ  CONST_19  CAC  NAI  CAJ  OAK     0.00   0.0  0
 FVZ  Var_01    CAZ  CBA  CBB  OBC    -7.00  30.0  3
 FVZ  Var_02    CAV  CAZ  CBA  CBB  -177.10  30.0  3
 FVZ  Var_03    CAL  CAM  CB   CA   -177.66  30.0  3
 FVZ  Var_04    CAJ  CAL  CAM  CB    179.79  30.0  1
 FVZ  Var_05    NAI  CAJ  CAL  CAM  -174.63  30.0  1

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
 FVZ  chir_01  CAV  CAW  CAZ  NAU  positiv
 FVZ  chir_02  CA   N    CB   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
 FVZ  plan-1  NAI  0.020
 FVZ  plan-1  CAC  0.020
 FVZ  plan-1  CAB  0.020
 FVZ  plan-1  CAD  0.020
 FVZ  plan-1  CAF  0.020
 FVZ  plan-1  FAH  0.020
 FVZ  plan-1  CAG  0.020
 FVZ  plan-1  CAE  0.020
 FVZ  plan-1  H19  0.020
 FVZ  plan-1  H20  0.020
 FVZ  plan-1  H21  0.020
 FVZ  plan-1  H22  0.020
 FVZ  plan-2  CAV  0.020
 FVZ  plan-2  CAW  0.020
 FVZ  plan-2  OAY  0.020
 FVZ  plan-2  OAX  0.020
 FVZ  plan-3  CA   0.020
 FVZ  plan-3  C    0.020
 FVZ  plan-3  OXT  0.020
 FVZ  plan-3  O    0.020
 FVZ  plan-4  CAV  0.020
 FVZ  plan-4  NAU  0.020
 FVZ  plan-4  CAA  0.020
 FVZ  plan-4  OAT  0.020
 FVZ  plan-4  N    0.020
 FVZ  plan-4  CA   0.020
 FVZ  plan-4  H8   0.020
 FVZ  plan-4  H9   0.020
 FVZ  plan-5  CAL  0.020
 FVZ  plan-5  CAJ  0.020
 FVZ  plan-5  OAK  0.020
 FVZ  plan-5  NAI  0.020
 FVZ  plan-5  CAC  0.020
 FVZ  plan-5  H18  0.020
 FVZ  plan-6  OBC  0.020
 FVZ  plan-6  CBB  0.020
 FVZ  plan-6  OBD  0.020
 FVZ  plan-6  CBA  0.020

