# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 31 17:57:45 2021
#   Inital geometry file: a 163 line input string
#   Ligand name: N-(4-fluorobenzoyl)-L-alloisoleucyl-O-[(S)-{[(1S)-1,3-dicarboxypropyl]amino}(hydroxy)phosphoryl]-L-serine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@@H](C)[C@H](NC(=O)c1ccc(F)cc1)C(=O)N[C@@H](CO[P](O)(=O)N[C@@H](CCC(O)=O)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
 2F7  2F7  N-(4-fluorobenzoyl)-L-alloisoleucyl-O-[(S)-{[(1S)-1,3-dicarboxypropyl]amino}(hydroxy)phosphoryl]-L-serine  ligand  66  37  .  2022-11-17  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_2F7
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
 2F7  OE1  O  O     0  -0.440  12.2446  45.5707  43.4997
 2F7  CD   C  C     0   0.563  13.1056  46.4089  43.5936
 2F7  OE2  O  OH1   0  -0.595  13.1181  47.3371  44.5437
 2F7  CG   C  CH2   0  -0.604  14.2885  46.5463  42.6729
 2F7  CB   C  CH2   0  -0.456  14.2788  45.5116  41.5568
 2F7  CA   C  CH1   0  -0.189  15.4899  45.5718  40.6165
 2F7  C    C  C     0   0.542  15.5466  46.9324  39.9354
 2F7  O    O  O     0  -0.442  14.8306  47.2238  39.0099
 2F7  OXT  O  OH1   0  -0.580  16.4073  47.7688  40.4912
 2F7  N    N  NH1   0  -0.819  16.7019  45.1966  41.3045
 2F7  PBK  P  P     0   1.432  18.0745  44.8232  40.4786
 2F7  OAL  O  O     0  -0.713  18.1409  45.3982  39.1154
 2F7  OAH  O  OH1   0  -0.726  18.1732  43.2260  40.5354
 2F7  OAY  O  O2    0  -0.595  19.2632  45.2063  41.4915
 2F7  CAU  C  CH2   0  -0.218  19.5480  46.5576  41.8395
 2F7  CBI  C  CH1   0  -0.290  20.0537  46.5895  43.2650
 2F7  CBB  C  C     0   0.601  18.9698  46.2334  44.2911
 2F7  OAK  O  OH1   0  -0.600  19.3563  46.2249  45.5439
 2F7  OAE  O  O     0  -0.442  17.8195  46.0093  44.0011
 2F7  NAW  N  NH1   0  -0.626  21.2230  45.7385  43.3911
 2F7  CBD  C  C     0   0.620  22.1452  45.8952  44.3479
 2F7  OAG  O  O     0  -0.517  21.9227  46.5577  45.3616
 2F7  CBJ  C  CH1   0  -0.221  23.4200  45.0814  44.1564
 2F7  CBG  C  CH1   0  -0.212  24.4271  45.2002  45.3076
 2F7  CAB  C  CH3   0  -0.666  25.1301  46.5505  45.3929
 2F7  CAR  C  CH2   0  -0.421  25.4710  44.0800  45.2362
 2F7  CAA  C  CH3   0  -0.680  24.9128  42.6643  45.3121
 2F7  NAV  N  NH1   0  -0.664  23.9927  45.3032  42.8447
 2F7  CBC  C  C     0   0.550  24.0624  46.5153  42.2578
 2F7  OAF  O  O     0  -0.470  23.5478  47.5101  42.7463
 2F7  CBF  C  CR6   0  -0.033  24.7841  46.5757  40.9557
 2F7  CAP  C  CR16  0  -0.270  25.8392  45.7209  40.6450
 2F7  CAN  C  CR16  0  -0.397  26.5089  45.8315  39.4365
 2F7  CBE  C  CR6   0   0.536  26.1023  46.8051  38.5446
 2F7  FAM  F  F     0  -0.307  26.7415  46.9169  37.3741
 2F7  CAO  C  CR16  0  -0.398  25.0623  47.6732  38.8229
 2F7  CAQ  C  CR16  0  -0.249  24.4137  47.5585  40.0402
 2F7  H1   H  HOH1  0   0.481  12.3481  47.2331  45.1227
 2F7  H2   H  HCH2  0   0.290  14.2798  47.5653  42.2757
 2F7  H3   H  HCH2  0   0.280  15.1879  46.4821  43.2922
 2F7  H4   H  HCH2  0   0.270  14.2475  44.5043  41.9745
 2F7  H5   H  HCH2  0   0.266  13.3790  45.6294  40.9520
 2F7  H6   H  HCH1  0   0.304  15.2923  44.8492  39.8212
 2F7  H7   H  HOH1  0   0.484  16.3801  48.6247  40.0368
 2F7  H8   H  HNH1  0   0.431  16.7995  45.4371  42.2832
 2F7  H9   H  HOH1  0   0.495  18.8037  42.8537  39.9040
 2F7  H10  H  HCH2  0   0.273  18.6740  47.2033  41.7472
 2F7  H11  H  HCH2  0   0.275  20.3238  46.9475  41.1773
 2F7  H12  H  HCH1  0   0.326  20.3500  47.6271  43.4667
 2F7  H13  H  HOH1  0   0.491  20.3229  46.4587  45.6311
 2F7  H14  H  HNH1  0   0.422  21.4192  45.0991  42.6347
 2F7  H15  H  HCH1  0   0.317  23.0641  44.0454  44.1447
 2F7  H16  H  HCH1  0   0.234  23.8522  45.0515  46.2274
 2F7  H17  H  HCH3  0   0.241  24.4348  47.3854  45.4347
 2F7  H18  H  HCH3  0   0.233  25.7433  46.5822  46.2951
 2F7  H19  H  HCH3  0   0.215  25.8029  46.7054  44.5471
 2F7  H20  H  HCH2  0   0.234  26.1634  44.2288  46.0689
 2F7  H21  H  HCH2  0   0.217  26.0754  44.1954  44.3300
 2F7  H22  H  HCH3  0   0.239  25.7196  41.9381  45.4124
 2F7  H23  H  HCH3  0   0.224  24.2519  42.5459  46.1733
 2F7  H24  H  HCH3  0   0.221  24.3457  42.3861  44.4219
 2F7  H25  H  HNH1  0   0.413  24.3196  44.4931  42.3445
 2F7  H26  H  HCR6  0   0.269  26.1776  44.9735  41.3516
 2F7  H27  H  HCR6  0   0.290  27.3369  45.1769  39.1998
 2F7  H28  H  HCR6  0   0.289  24.7666  48.4262  38.1044
 2F7  H29  H  HCR6  0   0.273  23.6053  48.2388  40.2718

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
 2F7  FAM  CBE  single    1.338  0.020  1.338
 2F7  CBE  CAN  aromatic  1.382  0.020  1.382
 2F7  CBE  CAO  aromatic  1.383  0.020  1.383
 2F7  CAN  CAP  aromatic  1.386  0.020  1.386
 2F7  O    C    double    1.206  0.020  1.206
 2F7  OE1  CD   double    1.205  0.020  1.205
 2F7  CAO  CAQ  aromatic  1.384  0.020  1.384
 2F7  CD   OE2  single    1.328  0.020  1.328
 2F7  CD   CG   single    1.505  0.020  1.505
 2F7  C    OXT  single    1.323  0.020  1.323
 2F7  C    CA   single    1.523  0.020  1.523
 2F7  CAP  CBF  aromatic  1.393  0.020  1.393
 2F7  CG   CB   single    1.522  0.020  1.522
 2F7  CAQ  CBF  aromatic  1.393  0.020  1.393
 2F7  CB   CA   single    1.534  0.020  1.534
 2F7  CBF  CBC  single    1.490  0.020  1.490
 2F7  CA   N    single    1.443  0.020  1.443
 2F7  CAA  CAR  single    1.524  0.020  1.524
 2F7  OAL  PBK  double    1.481  0.020  1.481
 2F7  CBC  NAV  single    1.349  0.020  1.349
 2F7  CBC  OAF  double    1.222  0.020  1.222
 2F7  NAV  CBJ  single    1.448  0.020  1.448
 2F7  N    PBK  single    1.645  0.020  1.645
 2F7  CAU  CBI  single    1.513  0.020  1.513
 2F7  CAU  OAY  single    1.424  0.020  1.424
 2F7  PBK  OAY  single    1.608  0.020  1.608
 2F7  PBK  OAH  single    1.601  0.020  1.601
 2F7  CAR  CBG  single    1.533  0.020  1.533
 2F7  NAW  CBI  single    1.452  0.020  1.452
 2F7  NAW  CBD  single    1.338  0.020  1.338
 2F7  CBJ  CBG  single    1.534  0.020  1.534
 2F7  CBJ  CBD  single    1.525  0.020  1.525
 2F7  CBI  CBB  single    1.534  0.020  1.534
 2F7  CBG  CAB  single    1.525  0.020  1.525
 2F7  CBD  OAG  double    1.231  0.020  1.231
 2F7  CBB  OAE  double    1.207  0.020  1.207
 2F7  CBB  OAK  single    1.311  0.020  1.311
 2F7  OE2  H1   single    0.850  0.020  0.980
 2F7  CG   H2   single    0.970  0.020  1.090
 2F7  CG   H3   single    0.970  0.020  1.090
 2F7  CB   H4   single    0.970  0.020  1.090
 2F7  CB   H5   single    0.970  0.020  1.090
 2F7  CA   H6   single    0.970  0.020  1.090
 2F7  OXT  H7   single    0.850  0.020  0.980
 2F7  N    H8   single    0.860  0.020  1.020
 2F7  OAH  H9   single    0.850  0.020  0.980
 2F7  CAU  H10  single    0.970  0.020  1.090
 2F7  CAU  H11  single    0.970  0.020  1.090
 2F7  CBI  H12  single    0.970  0.020  1.090
 2F7  OAK  H13  single    0.850  0.020  0.980
 2F7  NAW  H14  single    0.860  0.020  1.020
 2F7  CBJ  H15  single    0.970  0.020  1.090
 2F7  CBG  H16  single    0.970  0.020  1.090
 2F7  CAB  H17  single    0.970  0.020  1.090
 2F7  CAB  H18  single    0.970  0.020  1.090
 2F7  CAB  H19  single    0.970  0.020  1.090
 2F7  CAR  H20  single    0.970  0.020  1.090
 2F7  CAR  H21  single    0.970  0.020  1.090
 2F7  CAA  H22  single    0.970  0.020  1.090
 2F7  CAA  H23  single    0.970  0.020  1.090
 2F7  CAA  H24  single    0.970  0.020  1.090
 2F7  NAV  H25  single    0.860  0.020  1.020
 2F7  CAP  H26  single    0.930  0.020  1.080
 2F7  CAN  H27  single    0.930  0.020  1.080
 2F7  CAO  H28  single    0.930  0.020  1.080
 2F7  CAQ  H29  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
 2F7  CG   CD   OE2  111.48  3.000
 2F7  CG   CD   OE1  125.26  3.000
 2F7  OE2  CD   OE1  123.26  3.000
 2F7  H1   OE2  CD   110.18  3.000
 2F7  H3   CG   H2   105.48  3.000
 2F7  H3   CG   CB   112.37  3.000
 2F7  H2   CG   CB   111.53  3.000
 2F7  H3   CG   CD   107.12  3.000
 2F7  H2   CG   CD   107.51  3.000
 2F7  CB   CG   CD   112.42  3.000
 2F7  H5   CB   H4   106.76  3.000
 2F7  H5   CB   CA   107.88  3.000
 2F7  H4   CB   CA   107.06  3.000
 2F7  H5   CB   CG   109.79  3.000
 2F7  H4   CB   CG   110.32  3.000
 2F7  CA   CB   CG   114.69  3.000
 2F7  H6   CA   N    109.08  3.000
 2F7  H6   CA   C    105.79  3.000
 2F7  N    CA   C    114.47  3.000
 2F7  H6   CA   CB   106.11  3.000
 2F7  N    CA   CB   111.13  3.000
 2F7  C    CA   CB   109.79  3.000
 2F7  OXT  C    O    123.79  3.000
 2F7  OXT  C    CA   113.66  3.000
 2F7  O    C    CA   122.49  3.000
 2F7  H7   OXT  C    110.06  3.000
 2F7  H8   N    PBK  117.31  3.000
 2F7  H8   N    CA   118.68  3.000
 2F7  PBK  N    CA   121.36  3.000
 2F7  OAY  PBK  OAH   99.78  3.000
 2F7  OAH  PBK  OAL  114.65  3.000
 2F7  OAY  PBK  OAL  117.00  3.000
 2F7  OAH  PBK  N    105.08  3.000
 2F7  OAY  PBK  N    104.27  3.000
 2F7  OAL  PBK  N    114.30  3.000
 2F7  H9   OAH  PBK  113.65  3.000
 2F7  CAU  OAY  PBK  121.86  3.000
 2F7  H11  CAU  H10  107.86  3.000
 2F7  H11  CAU  CBI  109.05  3.000
 2F7  H10  CAU  CBI  109.57  3.000
 2F7  H11  CAU  OAY  109.43  3.000
 2F7  H10  CAU  OAY  112.39  3.000
 2F7  CBI  CAU  OAY  108.49  3.000
 2F7  H12  CBI  NAW  108.70  3.000
 2F7  H12  CBI  CBB  106.69  3.000
 2F7  NAW  CBI  CBB  112.02  3.000
 2F7  H12  CBI  CAU  106.46  3.000
 2F7  CBB  CBI  CAU  112.90  3.000
 2F7  NAW  CBI  CAU  109.80  3.000
 2F7  OAE  CBB  OAK  120.61  3.000
 2F7  OAK  CBB  CBI  115.61  3.000
 2F7  OAE  CBB  CBI  123.74  3.000
 2F7  H13  OAK  CBB  111.55  3.000
 2F7  H14  NAW  CBD  118.42  3.000
 2F7  H14  NAW  CBI  117.56  3.000
 2F7  CBD  NAW  CBI  123.27  3.000
 2F7  CBJ  CBD  OAG  122.81  3.000
 2F7  OAG  CBD  NAW  121.81  3.000
 2F7  CBJ  CBD  NAW  115.08  3.000
 2F7  H15  CBJ  NAV  105.29  3.000
 2F7  H15  CBJ  CBG  107.13  3.000
 2F7  NAV  CBJ  CBG  114.09  3.000
 2F7  H15  CBJ  CBD  103.56  3.000
 2F7  CBG  CBJ  CBD  114.41  3.000
 2F7  NAV  CBJ  CBD  111.26  3.000
 2F7  H16  CBG  CAR  107.30  3.000
 2F7  H16  CBG  CAB  108.38  3.000
 2F7  CAR  CBG  CAB  109.62  3.000
 2F7  H16  CBG  CBJ  105.97  3.000
 2F7  CAB  CBG  CBJ  114.41  3.000
 2F7  CAR  CBG  CBJ  110.82  3.000
 2F7  H19  CAB  H18  106.86  3.000
 2F7  H19  CAB  H17  108.35  3.000
 2F7  H18  CAB  H17  107.78  3.000
 2F7  H19  CAB  CBG  111.49  3.000
 2F7  H18  CAB  CBG  109.33  3.000
 2F7  H17  CAB  CBG  112.79  3.000
 2F7  H21  CAR  H20  105.44  3.000
 2F7  H21  CAR  CAA  109.95  3.000
 2F7  H20  CAR  CAA  108.70  3.000
 2F7  H21  CAR  CBG  109.71  3.000
 2F7  H20  CAR  CBG  107.24  3.000
 2F7  CAA  CAR  CBG  115.29  3.000
 2F7  H24  CAA  H23  107.52  3.000
 2F7  H24  CAA  H22  106.85  3.000
 2F7  H23  CAA  H22  107.65  3.000
 2F7  H24  CAA  CAR  112.74  3.000
 2F7  H23  CAA  CAR  111.20  3.000
 2F7  H22  CAA  CAR  110.63  3.000
 2F7  H25  NAV  CBC  119.36  3.000
 2F7  H25  NAV  CBJ  117.07  3.000
 2F7  CBC  NAV  CBJ  123.52  3.000
 2F7  CBF  CBC  OAF  121.36  3.000
 2F7  OAF  CBC  NAV  122.41  3.000
 2F7  CBF  CBC  NAV  116.22  3.000
 2F7  CAQ  CBF  CAP  119.18  3.000
 2F7  CAQ  CBF  CBC  118.30  3.000
 2F7  CAP  CBF  CBC  122.48  3.000
 2F7  H26  CAP  CAN  118.23  3.000
 2F7  H26  CAP  CBF  120.98  3.000
 2F7  CAN  CAP  CBF  120.76  3.000
 2F7  H27  CAN  CBE  120.69  3.000
 2F7  H27  CAN  CAP  120.82  3.000
 2F7  CBE  CAN  CAP  118.49  3.000
 2F7  CAO  CBE  FAM  118.86  3.000
 2F7  CAO  CBE  CAN  122.25  3.000
 2F7  FAM  CBE  CAN  118.88  3.000
 2F7  H28  CAO  CAQ  120.91  3.000
 2F7  H28  CAO  CBE  120.58  3.000
 2F7  CAQ  CAO  CBE  118.52  3.000
 2F7  H29  CAQ  CAO  119.11  3.000
 2F7  H29  CAQ  CBF  120.11  3.000
 2F7  CAO  CAQ  CBF  120.78  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
 2F7  CONST_01  CBE  CAN  CAP  CBF     0.00   0.0  0
 2F7  CONST_02  CBE  CAO  CAQ  CBF     0.00   0.0  0
 2F7  CONST_03  CAO  CBE  CAN  CAP     0.00   0.0  0
 2F7  CONST_04  CAO  CAQ  CBF  CAP     0.00   0.0  0
 2F7  CONST_05  CAQ  CAO  CBE  CAN     0.00   0.0  0
 2F7  CONST_06  CAQ  CBF  CAP  CAN     0.00   0.0  0
 2F7  CONST_07  CAN  CAP  CBF  CBC   180.00   0.0  0
 2F7  CONST_08  CAO  CAQ  CBF  CBC   180.00   0.0  0
 2F7  CONST_09  FAM  CBE  CAN  CAP   180.00   0.0  0
 2F7  CONST_10  CAQ  CAO  CBE  FAM   180.00   0.0  0
 2F7  CONST_11  H27  CAN  CAP  CBF   180.00   0.0  0
 2F7  CONST_12  H28  CAO  CAQ  CBF   180.00   0.0  0
 2F7  CONST_13  H29  CAQ  CBF  CAP   180.00   0.0  0
 2F7  CONST_14  H26  CAP  CAN  CBE   180.00   0.0  0
 2F7  CONST_15  CBF  CBC  NAV  CBJ   180.00   0.0  0
 2F7  CONST_16  H25  NAV  CBC  CBF     0.00   0.0  0
 2F7  CONST_17  CBJ  CBD  NAW  CBI   180.00   0.0  0
 2F7  CONST_19  OAF  CBC  NAV  CBJ     0.00   0.0  0
 2F7  CONST_20  H14  NAW  CBD  OAG   180.00   0.0  0
 2F7  CONST_21  H1   OE2  CD   OE1     0.00   0.0  0
 2F7  CONST_22  H7   OXT  C    CA    180.00   0.0  0
 2F7  CONST_23  H13  OAK  CBB  CBI     0.00   0.0  0
 2F7  Var_01    CAP  CBF  CBC  NAV   -30.44  30.0  2
 2F7  Var_02    CB   CG   CD   OE1     1.30  30.0  3
 2F7  Var_03    CA   CB   CG   CD   -177.87  30.0  3
 2F7  Var_04    OAL  PBK  N    CA     23.04  30.0  3
 2F7  Var_05    CBI  CAU  OAY  PBK   147.35  30.0  2
 2F7  Var_06    H22  CAA  CAR  CBG  -171.12  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
 2F7  chir_01  CA   C    CB   N    positiv
 2F7  chir_03  CBI  CAU  NAW  CBB  positiv
 2F7  chir_04  CBJ  NAV  CBG  CBD  negativ
 2F7  chir_05  CBG  CAR  CBJ  CAB  positiv
 2F7  chir_06  PBK  N    OAY  OAH  both

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
 2F7  plan-1  CBC  0.020
 2F7  plan-1  CBF  0.020
 2F7  plan-1  CAP  0.020
 2F7  plan-1  CAN  0.020
 2F7  plan-1  CBE  0.020
 2F7  plan-1  FAM  0.020
 2F7  plan-1  CAO  0.020
 2F7  plan-1  CAQ  0.020
 2F7  plan-1  H26  0.020
 2F7  plan-1  H27  0.020
 2F7  plan-1  H28  0.020
 2F7  plan-1  H29  0.020
 2F7  plan-2  CBI  0.020
 2F7  plan-2  NAW  0.020
 2F7  plan-2  CBD  0.020
 2F7  plan-2  OAG  0.020
 2F7  plan-2  CBJ  0.020
 2F7  plan-2  H14  0.020
 2F7  plan-3  CBJ  0.020
 2F7  plan-3  NAV  0.020
 2F7  plan-3  CBC  0.020
 2F7  plan-3  OAF  0.020
 2F7  plan-3  CBF  0.020
 2F7  plan-3  H25  0.020
 2F7  plan-4  OE1  0.020
 2F7  plan-4  CD   0.020
 2F7  plan-4  OE2  0.020
 2F7  plan-4  CG   0.020
 2F7  plan-4  H1   0.020
 2F7  plan-5  CA   0.020
 2F7  plan-5  C    0.020
 2F7  plan-5  O    0.020
 2F7  plan-5  OXT  0.020
 2F7  plan-5  H7   0.020
 2F7  plan-6  CBI  0.020
 2F7  plan-6  CBB  0.020
 2F7  plan-6  OAK  0.020
 2F7  plan-6  OAE  0.020
 2F7  plan-6  H13  0.020

