# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 19:02:07 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  51  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  -0.610   6.9585  -2.9901   2.0668
 FVW  CAN  C  C      0   0.410   6.9950  -1.7443   2.1064
 FVW  OBE  O  OC    -1  -0.635   7.6859  -1.0517   2.8846
 FVW  CAL  C  CH2    0  -0.575   6.1118  -0.9632   1.1176
 FVW  CAK  C  CH2    0  -0.446   5.3402  -1.8080   0.1170
 FVW  CAG  C  CH1    0  -0.176   4.5446  -0.9885  -0.9008
 FVW  CAJ  C  C      0   0.401   3.9332  -1.9261  -1.9702
 FVW  OBC  O  OC    -1  -0.624   4.7436  -2.3901  -2.7995
 FVW  OBB  O  O      0  -0.606   2.7141  -2.1659  -1.9024
 FVW  NAF  N  NH1    0  -0.671   3.5605  -0.1836  -0.2128
 FVW  CAE  C  C      0   0.740   2.8257   0.7266  -0.9080
 FVW  OAH  O  O      0  -0.564   3.1539   1.1234  -2.0227
 FVW  N    N  NH1    0  -0.671   1.6954   1.1637  -0.2802
 FVW  CA   C  CH1    0  -0.188   1.0805   2.4021  -0.7011
 FVW  C    C  C      0   0.404   1.9731   3.6467  -0.4616
 FVW  OXT  O  OC    -1  -0.622   1.5725   4.6998  -0.9997
 FVW  O    O  O      0  -0.599   2.9820   3.5067   0.2515
 FVW  CB   C  CH2    0  -0.455  -0.2595   2.5767   0.0122
 FVW  CAD  C  CH2    0  -0.400  -1.2602   1.4604  -0.2606
 FVW  CAM  C  CH2    0  -0.601  -2.5831   1.7358   0.4361
 FVW  CAO  C  C      0   0.562  -3.6145   0.6512   0.2366
 FVW  OAP  O  O      0  -0.480  -3.4093  -0.3330  -0.4537
 FVW  NAQ  N  NT     0  -0.574  -4.8071   0.8345   0.8752
 FVW  CAY  C  CH3    0  -0.550  -5.1057   2.0273   1.6572
 FVW  CAR  C  C      0   0.216  -5.8219  -0.1332   0.7055
 FVW  CAS  C  C1     0  -0.135  -5.6694  -1.4414   1.1610
 FVW  CAT  C  C1     0  -0.463  -6.7008  -2.3431   0.9904
 FVW  CAU  C  C      0   0.576  -7.8463  -1.8677   0.3733
 FVW  FAX  F  F      0  -0.301  -8.8733  -2.7033   0.1953
 FVW  NAV  N  N      0  -0.426  -8.0231  -0.6540  -0.0589
 FVW  CAW  C  C1     0  -0.069  -7.0181   0.2055   0.0947
 FVW  H2   H  HCH2   0   0.223   5.4232  -0.3414   1.6991
 FVW  H3   H  HCH2   0   0.214   6.7475  -0.2498   0.5795
 FVW  H4   H  HCH2   0   0.222   6.0323  -2.4431  -0.4374
 FVW  H5   H  HCH2   0   0.206   4.6606  -2.4881   0.6426
 FVW  H6   H  HCH1   0   0.215   5.2436  -0.3155  -1.4064
 FVW  H8   H  HNH1   0   0.367   3.1015  -0.6352   0.5642
 FVW  H9   H  HNH1   0   0.366   1.6529   0.9935   0.7138
 FVW  H10  H  HCH1   0   0.225   0.8802   2.3356  -1.7742
 FVW  H12  H  HCH2   0   0.216  -0.0886   2.6624   1.0927
 FVW  H13  H  HCH2   0   0.232  -0.6825   3.5321  -0.3048
 FVW  H14  H  HCH2   0   0.221  -1.4159   1.3696  -1.3388
 FVW  H15  H  HCH2   0   0.228  -0.8566   0.5038   0.0760
 FVW  H16  H  HCH2   0   0.268  -2.4156   1.8719   1.5097
 FVW  H17  H  HCH2   0   0.270  -3.0011   2.6875   0.0888
 FVW  H18  H  HCH3   0   0.253  -5.1322   2.9273   1.0424
 FVW  H19  H  HCH3   0   0.271  -6.0791   1.9083   2.1242
 FVW  H20  H  HCH3   0   0.262  -4.3764   2.1698   2.4539
 FVW  H21  H  H      0   0.292  -4.7588  -1.7494   1.6562
 FVW  H22  H  H      0   0.295  -6.6250  -3.3662   1.3308
 FVW  H23  H  H      0   0.287  -7.1782   1.2104  -0.2804

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  deloc     1.244  0.020  1.244
 FVW  OBD  CAN  deloc     1.247  0.020  1.247
 FVW  CAJ  OBC  deloc     1.249  0.020  1.249
 FVW  CAJ  CAG  single    1.548  0.020  1.548
 FVW  CAN  OBE  deloc     1.250  0.020  1.250
 FVW  CAN  CAL  single    1.539  0.020  1.539
 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    1.530  0.020  1.530
 FVW  CAR  NAQ  single    1.412  0.020  1.412
 FVW  CAG  NAF  single    1.446  0.020  1.446
 FVW  OAH  CAE  double    1.228  0.020  1.228
 FVW  CAM  CAO  single    1.510  0.020  1.510
 FVW  CAM  CAD  single    1.520  0.020  1.520
 FVW  NAF  CAE  single    1.361  0.020  1.361
 FVW  NAQ  CAO  single    1.365  0.020  1.365
 FVW  NAQ  CAY  single    1.457  0.020  1.457
 FVW  CAE  N    single    1.365  0.020  1.365
 FVW  CAO  OAP  double    1.219  0.020  1.219
 FVW  CAD  CB   single    1.524  0.020  1.524
 FVW  CB   CA   single    1.528  0.020  1.528
 FVW  N    CA   single    1.445  0.020  1.445
 FVW  CA   C    single    1.550  0.020  1.550
 FVW  C    O    deloc     1.243  0.020  1.243
 FVW  C    OXT  deloc     1.249  0.020  1.249
 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  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  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  115.85  3.000
 FVW  CAL  CAN  OBD  118.03  3.000
 FVW  OBE  CAN  OBD  126.12  3.000
 FVW  H3   CAL  H2   104.81  3.000
 FVW  H3   CAL  CAK  109.44  3.000
 FVW  H2   CAL  CAK  110.24  3.000
 FVW  H3   CAL  CAN  108.23  3.000
 FVW  H2   CAL  CAN  107.94  3.000
 FVW  CAK  CAL  CAN  115.61  3.000
 FVW  H5   CAK  H4   106.02  3.000
 FVW  H5   CAK  CAG  109.21  3.000
 FVW  H4   CAK  CAG  107.68  3.000
 FVW  H5   CAK  CAL  110.13  3.000
 FVW  H4   CAK  CAL  109.64  3.000
 FVW  CAG  CAK  CAL  113.84  3.000
 FVW  H6   CAG  NAF  108.20  3.000
 FVW  H6   CAG  CAJ  107.80  3.000
 FVW  NAF  CAG  CAJ  113.40  3.000
 FVW  H6   CAG  CAK  107.74  3.000
 FVW  NAF  CAG  CAK  109.61  3.000
 FVW  CAJ  CAG  CAK  109.91  3.000
 FVW  OBB  CAJ  OBC  126.88  3.000
 FVW  OBC  CAJ  CAG  115.31  3.000
 FVW  OBB  CAJ  CAG  117.78  3.000
 FVW  H8   NAF  CAE  116.55  3.000
 FVW  H8   NAF  CAG  115.27  3.000
 FVW  CAE  NAF  CAG  119.80  3.000
 FVW  N    CAE  OAH  122.37  3.000
 FVW  N    CAE  NAF  115.24  3.000
 FVW  OAH  CAE  NAF  122.38  3.000
 FVW  H9   N    CA   114.42  3.000
 FVW  H9   N    CAE  115.71  3.000
 FVW  CA   N    CAE  119.53  3.000
 FVW  H10  CA   CB   107.72  3.000
 FVW  H10  CA   C    107.81  3.000
 FVW  CB   CA   C    109.94  3.000
 FVW  H10  CA   N    108.15  3.000
 FVW  C    CA   N    113.45  3.000
 FVW  CB   CA   N    109.58  3.000
 FVW  O    C    OXT  127.04  3.000
 FVW  OXT  C    CA   115.21  3.000
 FVW  O    C    CA   117.73  3.000
 FVW  H13  CB   H12  106.14  3.000
 FVW  H13  CB   CAD  109.55  3.000
 FVW  H12  CB   CAD  109.62  3.000
 FVW  H13  CB   CA   107.71  3.000
 FVW  H12  CB   CA   109.39  3.000
 FVW  CAD  CB   CA   114.12  3.000
 FVW  H15  CAD  H14  106.49  3.000
 FVW  H15  CAD  CAM  109.83  3.000
 FVW  H14  CAD  CAM  110.07  3.000
 FVW  H15  CAD  CB   110.13  3.000
 FVW  H14  CAD  CB   109.33  3.000
 FVW  CAM  CAD  CB   110.90  3.000
 FVW  H17  CAM  H16  105.13  3.000
 FVW  H17  CAM  CAO  108.74  3.000
 FVW  H16  CAM  CAO  108.87  3.000
 FVW  H17  CAM  CAD  110.12  3.000
 FVW  H16  CAM  CAD  109.79  3.000
 FVW  CAO  CAM  CAD  113.81  3.000
 FVW  NAQ  CAO  OAP  121.34  3.000
 FVW  OAP  CAO  CAM  122.65  3.000
 FVW  NAQ  CAO  CAM  116.01  3.000
 FVW  CAR  NAQ  CAY  118.55  3.000
 FVW  CAY  NAQ  CAO  122.68  3.000
 FVW  CAR  NAQ  CAO  118.65  3.000
 FVW  H20  CAY  H19  107.45  3.000
 FVW  H20  CAY  H18  108.70  3.000
 FVW  H19  CAY  H18  108.12  3.000
 FVW  H20  CAY  NAQ  111.24  3.000
 FVW  H19  CAY  NAQ  108.95  3.000
 FVW  H18  CAY  NAQ  112.22  3.000
 FVW  CAW  CAR  CAS  117.92  3.000
 FVW  CAS  CAR  NAQ  121.68  3.000
 FVW  CAW  CAR  NAQ  120.39  3.000
 FVW  H21  CAS  CAT  119.98  3.000
 FVW  H21  CAS  CAR  120.61  3.000
 FVW  CAT  CAS  CAR  119.40  3.000
 FVW  H22  CAT  CAU  121.54  3.000
 FVW  H22  CAT  CAS  121.79  3.000
 FVW  CAU  CAT  CAS  116.66  3.000
 FVW  NAV  CAU  FAX  115.78  3.000
 FVW  NAV  CAU  CAT  125.51  3.000
 FVW  FAX  CAU  CAT  118.71  3.000
 FVW  CAW  NAV  CAU  117.49  3.000
 FVW  H23  CAW  NAV  116.55  3.000
 FVW  H23  CAW  CAR  120.44  3.000
 FVW  NAV  CAW  CAR  123.02  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_22  CAY  NAQ  CAO  CAM     0.00   0.0  0
 FVW  CONST_23  CAY  NAQ  CAO  OAP   180.00   0.0  0
 FVW  Var_01    H18  CAY  NAQ  CAR  -111.62  30.0  3
 FVW  Var_02    CAK  CAL  CAN  OBD    -3.86  30.0  3
 FVW  Var_03    CAG  CAK  CAL  CAN  -176.40  30.0  3
 FVW  Var_04    CAM  CAD  CB   CA   -177.65  30.0  2
 FVW  Var_05    CAO  CAM  CAD  CB   -178.60  30.0  1
 FVW  Var_06    NAQ  CAO  CAM  CAD   178.18  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-3  CA   0.020
 FVW  plan-3  C    0.020
 FVW  plan-3  OXT  0.020
 FVW  plan-3  O    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

