# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 03:26:54 2020
#   Inital geometry file: a 135 line input string
#   Ligand name: (2~{S})-2-[[(2~{S})-6-[(6-fluoranylpyridin-3-yl)-methyl-amino]-1-oxidanyl-1,6-bis(oxidanylidene)hexan-2-yl]carbamoylamino]pentanedioic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C(=O)CCC[C@H](NC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)c1ccc(F)nc1
#
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
 FVW  FVW  '(2~{S})-2-[[(2~{S})-6-[(6-fluoranylpyridin-3-yl)-methyl-amino]-1-oxidanyl-1,6-bis(oxidanylidene)hexan-2-yl]carbamoylamino]pentanedioic acid'  ligand  54  31  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_FVW
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
 FVW  OBD  O  O     0  -0.443   6.8638  -3.0663   2.1146
 FVW  CAN  C  C     0   0.554   6.8435  -1.8612   2.0851
 FVW  OBE  O  OH1   0  -0.596   7.5449  -1.1017   2.9198
 FVW  CAL  C  CH2   0  -0.576   6.0373  -1.0330   1.1232
 FVW  CAK  C  CH2   0  -0.464   5.2882  -1.8777   0.1057
 FVW  CAG  C  CH1   0  -0.189   4.5170  -1.0059  -0.8893
 FVW  CAJ  C  C     0   0.543   3.9074  -1.8762  -1.9812
 FVW  OBC  O  OH1   0  -0.591   4.8270  -2.2957  -2.8384
 FVW  OBB  O  O     0  -0.433   2.7416  -2.1657  -2.0489
 FVW  NAF  N  NH1   0  -0.680   3.5052  -0.2451  -0.2128
 FVW  CAE  C  C     0   0.765   2.8374   0.7306  -0.8924
 FVW  OAH  O  O     0  -0.536   3.1976   1.1236  -1.9950
 FVW  N    N  NH1   0  -0.679   1.7452   1.2350  -0.2590
 FVW  CA   C  CH1   0  -0.184   1.0828   2.3946  -0.7844
 FVW  C    C  C     0   0.542   1.9641   3.6296  -0.6598
 FVW  OXT  O  OH1   0  -0.592   1.5369   4.6113  -1.4417
 FVW  O    O  O     0  -0.435   2.9146   3.7190   0.0727
 FVW  CB   C  CH2   0  -0.465  -0.2478   2.6217  -0.0597
 FVW  CAD  C  CH2   0  -0.407  -1.2320   1.4773  -0.2706
 FVW  CAM  C  CH2   0  -0.603  -2.5499   1.7646   0.4297
 FVW  CAO  C  C     0   0.564  -3.5726   0.6676   0.2488
 FVW  OAP  O  O     0  -0.480  -3.3579  -0.3218  -0.4309
 FVW  NAQ  N  NT    0  -0.575  -4.7639   0.8483   0.8879
 FVW  CAY  C  CH3   0  -0.551  -5.0695   2.0477   1.6575
 FVW  CAR  C  CR6   0   0.215  -5.7719  -0.1288   0.7287
 FVW  CAS  C  CR16  0  -0.134  -5.6082  -1.4318   1.1952
 FVW  CAT  C  CR16  0  -0.463  -6.6323  -2.3432   1.0325
 FVW  CAU  C  CR6   0   0.576  -7.7820  -1.8823   0.4119
 FVW  FAX  F  F     0  -0.300  -8.8016  -2.7279   0.2407
 FVW  NAV  N  N     0  -0.425  -7.9688  -0.6737  -0.0301
 FVW  CAW  C  CR16  0  -0.068  -6.9711   0.1954   0.1160
 FVW  H1   H  HOH1  0   0.480   8.0518  -1.6585   3.5297
 FVW  H2   H  HCH2  0   0.290   5.3511  -0.4120   1.7052
 FVW  H3   H  HCH2  0   0.285   6.7117  -0.3344   0.6185
 FVW  H4   H  HCH2  0   0.272   5.9942  -2.4979  -0.4470
 FVW  H5   H  HCH2  0   0.257   4.5959  -2.5587   0.6081
 FVW  H6   H  HCH1  0   0.290   5.2231  -0.3214  -1.3661
 FVW  H7   H  HOH1  0   0.485   4.4258  -2.8758  -3.5030
 FVW  H8   H  HNH1  0   0.396   3.0312  -0.7003   0.5534
 FVW  H9   H  HNH1  0   0.397   1.6281   1.0460   0.7249
 FVW  H10  H  HCH1  0   0.286   0.8722   2.2376  -1.8454
 FVW  H11  H  HOH1  0   0.484   2.0827   5.4022  -1.3158
 FVW  H12  H  HCH2  0   0.245  -0.0592   2.7683   1.0091
 FVW  H13  H  HCH2  0   0.260  -0.6899   3.5507  -0.4251
 FVW  H14  H  HCH2  0   0.235  -1.3982   1.3383  -1.3413
 FVW  H15  H  HCH2  0   0.238  -0.8113   0.5426   0.1040
 FVW  H16  H  HCH2  0   0.273  -2.3781   1.9207   1.4995
 FVW  H17  H  HCH2  0   0.275  -2.9747   2.7067   0.0654
 FVW  H18  H  HCH3  0   0.254  -5.1001   2.9410   1.0332
 FVW  H19  H  HCH3  0   0.272  -6.0427   1.9282   2.1246
 FVW  H20  H  HCH3  0   0.262  -4.3417   2.2012   2.4536
 FVW  H21  H  HCR6  0   0.292  -4.6949  -1.7283   1.6923
 FVW  H22  H  HCR6  0   0.295  -6.5480  -3.3627   1.3811
 FVW  H23  H  HCR6  0   0.287  -7.1399   1.1958  -0.2669

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
 FVW  FAX  CAU  single    1.336  0.020  1.336
 FVW  CAU  NAV  aromatic  1.300  0.020  1.300
 FVW  CAU  CAT  aromatic  1.385  0.020  1.385
 FVW  NAV  CAW  aromatic  1.331  0.020  1.331
 FVW  CAT  CAS  aromatic  1.381  0.020  1.381
 FVW  OBB  CAJ  double    1.203  0.020  1.203
 FVW  OBD  CAN  double    1.206  0.020  1.206
 FVW  CAJ  OBC  single    1.325  0.020  1.325
 FVW  CAJ  CAG  single    1.524  0.020  1.524
 FVW  CAN  OBE  single    1.329  0.020  1.329
 FVW  CAN  CAL  single    1.504  0.020  1.504
 FVW  CAW  CAR  aromatic  1.385  0.020  1.385
 FVW  CAS  CAR  aromatic  1.394  0.020  1.394
 FVW  CAL  CAK  single    1.520  0.020  1.520
 FVW  CAK  CAG  single    1.531  0.020  1.531
 FVW  CAR  NAQ  single    1.413  0.020  1.413
 FVW  CAG  NAF  single    1.435  0.020  1.435
 FVW  OAH  CAE  double    1.225  0.020  1.225
 FVW  CAM  CAO  single    1.511  0.020  1.511
 FVW  CAM  CAD  single    1.520  0.020  1.520
 FVW  NAF  CAE  single    1.364  0.020  1.364
 FVW  NAQ  CAO  single    1.364  0.020  1.364
 FVW  NAQ  CAY  single    1.457  0.020  1.457
 FVW  CAE  N    single    1.360  0.020  1.360
 FVW  CAO  OAP  double    1.219  0.020  1.219
 FVW  CAD  CB   single    1.524  0.020  1.524
 FVW  CB   CA   single    1.532  0.020  1.532
 FVW  N    CA   single    1.435  0.020  1.435
 FVW  CA   C    single    1.522  0.020  1.522
 FVW  C    O    double    1.203  0.020  1.203
 FVW  C    OXT  single    1.326  0.020  1.326
 FVW  OBE  H1   single    0.850  0.020  0.980
 FVW  CAL  H2   single    0.970  0.020  1.090
 FVW  CAL  H3   single    0.970  0.020  1.090
 FVW  CAK  H4   single    0.970  0.020  1.090
 FVW  CAK  H5   single    0.970  0.020  1.090
 FVW  CAG  H6   single    0.970  0.020  1.090
 FVW  OBC  H7   single    0.850  0.020  0.980
 FVW  NAF  H8   single    0.890  0.020  1.040
 FVW  N    H9   single    0.890  0.020  1.040
 FVW  CA   H10  single    0.970  0.020  1.090
 FVW  OXT  H11  single    0.850  0.020  0.980
 FVW  CB   H12  single    0.970  0.020  1.090
 FVW  CB   H13  single    0.970  0.020  1.090
 FVW  CAD  H14  single    0.970  0.020  1.090
 FVW  CAD  H15  single    0.970  0.020  1.090
 FVW  CAM  H16  single    0.970  0.020  1.090
 FVW  CAM  H17  single    0.970  0.020  1.090
 FVW  CAY  H18  single    0.970  0.020  1.090
 FVW  CAY  H19  single    0.970  0.020  1.090
 FVW  CAY  H20  single    0.970  0.020  1.090
 FVW  CAS  H21  single    0.930  0.020  1.080
 FVW  CAT  H22  single    0.930  0.020  1.080
 FVW  CAW  H23  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
 FVW  CAL  CAN  OBE  111.72  3.000
 FVW  CAL  CAN  OBD  125.11  3.000
 FVW  OBE  CAN  OBD  123.17  3.000
 FVW  H1   OBE  CAN  110.06  3.000
 FVW  H3   CAL  H2   105.65  3.000
 FVW  H3   CAL  CAK  110.48  3.000
 FVW  H2   CAL  CAK  111.26  3.000
 FVW  H3   CAL  CAN  108.44  3.000
 FVW  H2   CAL  CAN  107.99  3.000
 FVW  CAK  CAL  CAN  112.73  3.000
 FVW  H5   CAK  H4   106.78  3.000
 FVW  H5   CAK  CAG  109.53  3.000
 FVW  H4   CAK  CAG  108.70  3.000
 FVW  H5   CAK  CAL  110.53  3.000
 FVW  H4   CAK  CAL  109.65  3.000
 FVW  CAG  CAK  CAL  111.52  3.000
 FVW  H6   CAG  NAF  109.21  3.000
 FVW  H6   CAG  CAJ  107.68  3.000
 FVW  NAF  CAG  CAJ  111.01  3.000
 FVW  H6   CAG  CAK  108.34  3.000
 FVW  NAF  CAG  CAK  110.52  3.000
 FVW  CAJ  CAG  CAK  110.00  3.000
 FVW  OBB  CAJ  OBC  124.04  3.000
 FVW  OBC  CAJ  CAG  111.52  3.000
 FVW  OBB  CAJ  CAG  124.43  3.000
 FVW  H7   OBC  CAJ  110.23  3.000
 FVW  H8   NAF  CAE  118.09  3.000
 FVW  H8   NAF  CAG  116.73  3.000
 FVW  CAE  NAF  CAG  119.31  3.000
 FVW  N    CAE  OAH  122.45  3.000
 FVW  N    CAE  NAF  115.26  3.000
 FVW  OAH  CAE  NAF  122.29  3.000
 FVW  H9   N    CA   117.06  3.000
 FVW  H9   N    CAE  118.56  3.000
 FVW  CA   N    CAE  120.00  3.000
 FVW  H10  CA   CB   108.25  3.000
 FVW  H10  CA   C    107.91  3.000
 FVW  CB   CA   C    110.11  3.000
 FVW  H10  CA   N    109.16  3.000
 FVW  C    CA   N    111.00  3.000
 FVW  CB   CA   N    110.33  3.000
 FVW  O    C    OXT  123.96  3.000
 FVW  OXT  C    CA   111.46  3.000
 FVW  O    C    CA   124.57  3.000
 FVW  H11  OXT  C    110.25  3.000
 FVW  H13  CB   H12  106.40  3.000
 FVW  H13  CB   CAD  109.34  3.000
 FVW  H12  CB   CAD  110.29  3.000
 FVW  H13  CB   CA   108.63  3.000
 FVW  H12  CB   CA   109.38  3.000
 FVW  CAD  CB   CA   112.59  3.000
 FVW  H15  CAD  H14  106.62  3.000
 FVW  H15  CAD  CAM  109.76  3.000
 FVW  H14  CAD  CAM  110.10  3.000
 FVW  H15  CAD  CB   110.28  3.000
 FVW  H14  CAD  CB   109.24  3.000
 FVW  CAM  CAD  CB   110.75  3.000
 FVW  H17  CAM  H16  105.26  3.000
 FVW  H17  CAM  CAO  108.79  3.000
 FVW  H16  CAM  CAO  109.08  3.000
 FVW  H17  CAM  CAD  110.21  3.000
 FVW  H16  CAM  CAD  109.95  3.000
 FVW  CAO  CAM  CAD  113.24  3.000
 FVW  NAQ  CAO  OAP  121.50  3.000
 FVW  OAP  CAO  CAM  122.46  3.000
 FVW  NAQ  CAO  CAM  116.04  3.000
 FVW  CAR  NAQ  CAY  118.62  3.000
 FVW  CAY  NAQ  CAO  122.66  3.000
 FVW  CAR  NAQ  CAO  118.60  3.000
 FVW  H20  CAY  H19  107.44  3.000
 FVW  H20  CAY  H18  108.77  3.000
 FVW  H19  CAY  H18  108.14  3.000
 FVW  H20  CAY  NAQ  111.21  3.000
 FVW  H19  CAY  NAQ  108.93  3.000
 FVW  H18  CAY  NAQ  112.20  3.000
 FVW  CAW  CAR  CAS  117.94  3.000
 FVW  CAS  CAR  NAQ  121.68  3.000
 FVW  CAW  CAR  NAQ  120.38  3.000
 FVW  H21  CAS  CAT  119.98  3.000
 FVW  H21  CAS  CAR  120.63  3.000
 FVW  CAT  CAS  CAR  119.39  3.000
 FVW  H22  CAT  CAU  121.54  3.000
 FVW  H22  CAT  CAS  121.80  3.000
 FVW  CAU  CAT  CAS  116.66  3.000
 FVW  NAV  CAU  FAX  115.79  3.000
 FVW  NAV  CAU  CAT  125.50  3.000
 FVW  FAX  CAU  CAT  118.71  3.000
 FVW  CAW  NAV  CAU  117.50  3.000
 FVW  H23  CAW  NAV  116.55  3.000
 FVW  H23  CAW  CAR  120.45  3.000
 FVW  NAV  CAW  CAR  123.00  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
 FVW  CONST_01  CAU  NAV  CAW  CAR     0.00   0.0  0
 FVW  CONST_02  CAU  CAT  CAS  CAR     0.00   0.0  0
 FVW  CONST_03  NAV  CAU  CAT  CAS     0.00   0.0  0
 FVW  CONST_04  NAV  CAW  CAR  CAS     0.00   0.0  0
 FVW  CONST_05  CAW  NAV  CAU  CAT     0.00   0.0  0
 FVW  CONST_06  CAW  CAR  CAS  CAT     0.00   0.0  0
 FVW  CONST_07  NAV  CAW  CAR  NAQ   180.00   0.0  0
 FVW  CONST_08  CAT  CAS  CAR  NAQ   180.00   0.0  0
 FVW  CONST_09  FAX  CAU  CAT  CAS   180.00   0.0  0
 FVW  CONST_10  CAW  NAV  CAU  FAX   180.00   0.0  0
 FVW  CONST_11  H22  CAT  CAS  CAR   180.00   0.0  0
 FVW  CONST_12  H23  CAW  CAR  CAS   180.00   0.0  0
 FVW  CONST_13  H21  CAS  CAT  CAU   180.00   0.0  0
 FVW  CONST_18  CAR  NAQ  CAO  CAM   180.00   0.0  0
 FVW  CONST_19  CAR  NAQ  CAO  OAP     0.00   0.0  0
 FVW  CONST_20  OAH  CAE  NAF  CAG     0.00   0.0  0
 FVW  CONST_21  CA   N    CAE  OAH     0.00   0.0  0
 FVW  CONST_22  CAY  NAQ  CAO  CAM     0.00   0.0  0
 FVW  CONST_23  CAY  NAQ  CAO  OAP   180.00   0.0  0
 FVW  CONST_24  N    CAE  NAF  CAG   180.00   0.0  0
 FVW  CONST_25  CA   N    CAE  NAF   180.00   0.0  0
 FVW  CONST_28  H1   OBE  CAN  OBD     0.00   0.0  0
 FVW  CONST_29  H7   OBC  CAJ  CAG   180.00   0.0  0
 FVW  CONST_30  H11  OXT  C    CA    180.00   0.0  0
 FVW  Var_01    H18  CAY  NAQ  CAR  -111.75  30.0  3
 FVW  Var_02    CAK  CAL  CAN  OBD    -3.44  30.0  3
 FVW  Var_03    CAG  CAK  CAL  CAN  -177.99  30.0  3
 FVW  Var_04    CAM  CAD  CB   CA   -178.27  30.0  2
 FVW  Var_05    CAO  CAM  CAD  CB    179.61  30.0  1
 FVW  Var_06    NAQ  CAO  CAM  CAD   178.09  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
 FVW  chir_01  CAG  CAJ  CAK  NAF  positiv
 FVW  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
 FVW  plan-1  NAQ  0.020
 FVW  plan-1  CAR  0.020
 FVW  plan-1  CAS  0.020
 FVW  plan-1  CAT  0.020
 FVW  plan-1  CAU  0.020
 FVW  plan-1  FAX  0.020
 FVW  plan-1  NAV  0.020
 FVW  plan-1  CAW  0.020
 FVW  plan-1  H21  0.020
 FVW  plan-1  H22  0.020
 FVW  plan-1  H23  0.020
 FVW  plan-2  CAG  0.020
 FVW  plan-2  CAJ  0.020
 FVW  plan-2  OBC  0.020
 FVW  plan-2  OBB  0.020
 FVW  plan-2  H7   0.020
 FVW  plan-3  CA   0.020
 FVW  plan-3  C    0.020
 FVW  plan-3  OXT  0.020
 FVW  plan-3  O    0.020
 FVW  plan-3  H11  0.020
 FVW  plan-4  CAG  0.020
 FVW  plan-4  NAF  0.020
 FVW  plan-4  CAE  0.020
 FVW  plan-4  OAH  0.020
 FVW  plan-4  N    0.020
 FVW  plan-4  CA   0.020
 FVW  plan-4  H8   0.020
 FVW  plan-4  H9   0.020
 FVW  plan-5  CAM  0.020
 FVW  plan-5  CAO  0.020
 FVW  plan-5  OAP  0.020
 FVW  plan-5  NAQ  0.020
 FVW  plan-5  CAY  0.020
 FVW  plan-5  CAR  0.020
 FVW  plan-6  OBD  0.020
 FVW  plan-6  CAN  0.020
 FVW  plan-6  OBE  0.020
 FVW  plan-6  CAL  0.020
 FVW  plan-6  H1   0.020

