# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 18:25:57 2020
#   Inital geometry file: a 141 line input string
#   Ligand name: [(1R)-1-{[N-(furan-2-ylcarbonyl)-L-leucyl]amino}-2-(1H-indol-3-yl)ethyl]phosphonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](NC(=O)c1occc1)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)[P](O)(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
 FLX  FLX  '[(1R)-1-{[N-(furan-2-ylcarbonyl)-L-leucyl]amino}-2-(1H-indol-3-yl)ethyl]phosphonic acid'  ligand  57  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_FLX
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
 FLX  N     N  NH1   0  -0.655   0.2023   0.1845   3.6117
 FLX  C17   C  C     0   0.509  -0.8615   1.0035   3.6961
 FLX  O5    O  O     0  -0.480  -1.1591   1.7957   2.8123
 FLX  C18   C  CR5   0   0.227  -1.6603   0.9257   4.9240
 FLX  O6    O  O     0  -0.410  -1.3111   0.0592   5.9010
 FLX  C19   C  CR15  0  -0.322  -2.7712   1.6163   5.2913
 FLX  C20   C  CR15  0  -0.331  -3.1244   1.1378   6.5825
 FLX  C21   C  CR15  0   0.018  -2.2017   0.1948   6.8971
 FLX  CA    C  CH1   0  -0.205   1.0037   0.1460   2.4190
 FLX  CB    C  CH2   0  -0.455   2.2116  -0.7721   2.6207
 FLX  CG    C  CH1   0  -0.236   3.1367  -0.3815   3.7762
 FLX  CD1   C  CH3   0  -0.652   4.2833  -1.3842   3.8570
 FLX  CD2   C  CH3   0  -0.664   3.6683   1.0397   3.6305
 FLX  C     C  C     0   0.561   0.1808  -0.3741   1.2396
 FLX  O     O  O     0  -0.465  -0.6887  -1.2128   1.3783
 FLX  N1    N  NH1   0  -0.658   0.5626   0.1211   0.0434
 FLX  C1    C  CH1   0  -0.369  -0.0472  -0.2584  -1.2097
 FLX  C2    C  CH2   0  -0.537  -0.6416   0.9626  -1.9256
 FLX  C3    C  CR5   0  -0.017  -1.2748   0.6332  -3.2371
 FLX  C6    C  CR56  0   0.056  -0.7411   0.8787  -4.5428
 FLX  C5    C  CR56  0   0.347  -1.6639   0.3520  -5.4732
 FLX  C7    C  CR16  0  -0.368   0.4206   1.4975  -5.0176
 FLX  C4    C  CR15  0  -0.070  -2.4645  -0.0114  -3.4276
 FLX  N2    N  NR15  0  -0.686  -2.6961  -0.1846  -4.7614
 FLX  C10   C  CR16  0  -0.306  -1.4598   0.4292  -6.8502
 FLX  C8    C  CR16  0  -0.271   0.6274   1.5772  -6.3808
 FLX  C9    C  CR16  0  -0.287  -0.3040   1.0458  -7.2889
 FLX  P1    P  P     0   1.394   1.1559  -1.2101  -2.2093
 FLX  O1    O  O     0  -0.689   0.6413  -1.9475  -3.3826
 FLX  O2    O  OH1   0  -0.749   2.2623  -0.0762  -2.4757
 FLX  O3    O  OH1   0  -0.744   1.8179  -2.2549  -1.1751
 FLX  HN    H  HNH1  0   0.408   0.3406  -0.5349   4.3039
 FLX  H19   H  HCR5  0   0.275  -3.2747   2.3726   4.7120
 FLX  H20   H  HCR5  0   0.275  -3.9518   1.4545   7.1958
 FLX  H21   H  HCR5  0   0.290  -2.0603  -0.4332   7.7616
 FLX  HA    H  HCH1  0   0.280   1.3551   1.1565   2.1910
 FLX  HB1   H  HCH2  0   0.241   2.7982  -0.7689   1.6960
 FLX  HB2   H  HCH2  0   0.256   1.8578  -1.7979   2.7663
 FLX  HG    H  HCH1  0   0.225   2.5740  -0.4430   4.7143
 FLX  HD11  H  HCH3  0   0.231   4.9262  -1.1793   4.7140
 FLX  HD12  H  HCH3  0   0.228   3.9140  -2.4064   3.9557
 FLX  HD13  H  HCH3  0   0.218   4.9038  -1.3390   2.9591
 FLX  HD21  H  HCH3  0   0.219   4.1707   1.1705   2.6688
 FLX  HD22  H  HCH3  0   0.232   2.8785   1.7886   3.7019
 FLX  HD23  H  HCH3  0   0.235   4.3937   1.2622   4.4144
 FLX  HN1   H  HNH1  0   0.411   1.2168   0.8895   0.0277
 FLX  H1    H  HCH1  0   0.311  -0.8544  -0.9595  -0.9874
 FLX  H21A  H  HCH2  0   0.272  -1.3749   1.3985  -1.2432
 FLX  H22   H  HCH2  0   0.259   0.1328   1.7210  -2.0634
 FLX  H7    H  HCR6  0   0.235   1.1480   1.9122  -4.3311
 FLX  H4    H  HCR5  0   0.282  -3.1751  -0.3686  -2.6979
 FLX  HN2   H  HNR5  0   0.407  -3.5168  -0.6156  -5.1516
 FLX  H10   H  HCR6  0   0.256  -2.1789   0.0220  -7.5500
 FLX  H8    H  HCR6  0   0.243   1.5219   2.0541  -6.7605
 FLX  H9    H  HCR6  0   0.247  -0.1126   1.1230  -8.3515
 FLX  HOP2  H  HOH1  0   0.496   2.9682  -0.3290  -3.0868
 FLX  HOP3  H  HOH1  0   0.482   2.3297  -1.8672  -0.4552

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
 FLX  N    C17   single    1.345  0.020  1.345
 FLX  N    CA    single    1.437  0.020  1.437
 FLX  N    HN    single    0.860  0.020  1.020
 FLX  C17  O5    double    1.224  0.020  1.224
 FLX  C17  C18   single    1.467  0.020  1.467
 FLX  C18  O6    aromatic  1.352  0.020  1.352
 FLX  C18  C19   aromatic  1.359  0.020  1.359
 FLX  O6   C21   aromatic  1.343  0.020  1.343
 FLX  C19  C20   aromatic  1.422  0.020  1.422
 FLX  C19  H19   single    0.930  0.020  1.080
 FLX  C20  C21   aromatic  1.356  0.020  1.356
 FLX  C20  H20   single    0.930  0.020  1.080
 FLX  C21  H21   single    0.930  0.020  1.080
 FLX  CA   CB    single    1.531  0.020  1.531
 FLX  CA   C     single    1.529  0.020  1.529
 FLX  CA   HA    single    0.970  0.020  1.090
 FLX  CB   CG    single    1.531  0.020  1.531
 FLX  CB   HB1   single    0.970  0.020  1.090
 FLX  CB   HB2   single    0.970  0.020  1.090
 FLX  CG   CD1   single    1.525  0.020  1.525
 FLX  CG   CD2   single    1.524  0.020  1.524
 FLX  CG   HG    single    0.970  0.020  1.090
 FLX  CD1  HD11  single    0.970  0.020  1.090
 FLX  CD1  HD12  single    0.970  0.020  1.090
 FLX  CD1  HD13  single    0.970  0.020  1.090
 FLX  CD2  HD21  single    0.970  0.020  1.090
 FLX  CD2  HD22  single    0.970  0.020  1.090
 FLX  CD2  HD23  single    0.970  0.020  1.090
 FLX  C    O     double    1.216  0.020  1.216
 FLX  C    N1    single    1.350  0.020  1.350
 FLX  N1   C1    single    1.444  0.020  1.444
 FLX  N1   HN1   single    0.860  0.020  1.020
 FLX  C1   C2    single    1.535  0.020  1.535
 FLX  C1   P1    single    1.831  0.020  1.831
 FLX  C1   H1    single    0.970  0.020  1.090
 FLX  C2   C3    single    1.493  0.020  1.493
 FLX  C2   H21A  single    0.970  0.020  1.090
 FLX  C2   H22   single    0.970  0.020  1.090
 FLX  C3   C6    aromatic  1.432  0.020  1.432
 FLX  C3   C4    aromatic  1.367  0.020  1.367
 FLX  C6   C5    aromatic  1.412  0.020  1.412
 FLX  C6   C7    aromatic  1.399  0.020  1.399
 FLX  C5   N2    aromatic  1.364  0.020  1.364
 FLX  C5   C10   aromatic  1.394  0.020  1.394
 FLX  C7   C8    aromatic  1.381  0.020  1.381
 FLX  C7   H7    single    0.930  0.020  1.080
 FLX  C4   N2    aromatic  1.365  0.020  1.365
 FLX  C4   H4    single    0.930  0.020  1.080
 FLX  N2   HN2   single    0.860  0.020  1.020
 FLX  C10  C9    aromatic  1.381  0.020  1.381
 FLX  C10  H10   single    0.930  0.020  1.080
 FLX  C8   C9    aromatic  1.405  0.020  1.405
 FLX  C8   H8    single    0.930  0.020  1.080
 FLX  C9   H9    single    0.930  0.020  1.080
 FLX  P1   O1    double    1.478  0.020  1.478
 FLX  P1   O2    single    1.607  0.020  1.607
 FLX  P1   O3    single    1.612  0.020  1.612
 FLX  O2   HOP2  single    0.850  0.020  0.980
 FLX  O3   HOP3  single    0.850  0.020  0.980

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
 FLX  HN    N    CA    118.31  3.000
 FLX  HN    N    C17   120.01  3.000
 FLX  CA    N    C17   120.61  3.000
 FLX  C18   C17  O5    120.43  3.000
 FLX  C18   C17  N     116.80  3.000
 FLX  O5    C17  N     122.77  3.000
 FLX  C19   C18  O6    109.98  3.000
 FLX  C19   C18  C17   130.13  3.000
 FLX  O6    C18  C17   119.88  3.000
 FLX  C21   O6   C18   107.46  3.000
 FLX  H19   C19  C20   127.47  3.000
 FLX  H19   C19  C18   126.41  3.000
 FLX  C20   C19  C18   106.12  3.000
 FLX  H20   C20  C21   126.49  3.000
 FLX  H20   C20  C19   127.51  3.000
 FLX  C21   C20  C19   106.00  3.000
 FLX  H21   C21  C20   132.87  3.000
 FLX  H21   C21  O6    116.69  3.000
 FLX  C20   C21  O6    110.44  3.000
 FLX  HA    CA   C     109.05  3.000
 FLX  HA    CA   CB    109.15  3.000
 FLX  C     CA   CB    108.80  3.000
 FLX  HA    CA   N     109.11  3.000
 FLX  C     CA   N     110.43  3.000
 FLX  CB    CA   N     110.28  3.000
 FLX  HB2   CB   HB1   106.74  3.000
 FLX  HB2   CB   CG    109.51  3.000
 FLX  HB1   CB   CG    108.24  3.000
 FLX  HB2   CB   CA    108.94  3.000
 FLX  HB1   CB   CA    108.04  3.000
 FLX  CG    CB   CA    115.05  3.000
 FLX  HG    CG   CD2   108.26  3.000
 FLX  HG    CG   CD1   107.69  3.000
 FLX  CD2   CG   CD1   110.84  3.000
 FLX  HG    CG   CB    108.76  3.000
 FLX  CD2   CG   CB    112.11  3.000
 FLX  CD1   CG   CB    109.06  3.000
 FLX  HD13  CD1  HD12  107.78  3.000
 FLX  HD13  CD1  HD11  107.66  3.000
 FLX  HD12  CD1  HD11  107.72  3.000
 FLX  HD13  CD1  CG    110.87  3.000
 FLX  HD12  CD1  CG    111.47  3.000
 FLX  HD11  CD1  CG    111.17  3.000
 FLX  HD23  CD2  HD22  107.12  3.000
 FLX  HD23  CD2  HD21  107.60  3.000
 FLX  HD22  CD2  HD21  107.96  3.000
 FLX  HD23  CD2  CG    110.69  3.000
 FLX  HD22  CD2  CG    112.42  3.000
 FLX  HD21  CD2  CG    110.86  3.000
 FLX  N1    C    O     123.80  3.000
 FLX  N1    C    CA    113.99  3.000
 FLX  O     C    CA    122.10  3.000
 FLX  HN1   N1   C1    117.39  3.000
 FLX  HN1   N1   C     118.45  3.000
 FLX  C1    N1   C     123.58  3.000
 FLX  H1    C1   P1    105.25  3.000
 FLX  H1    C1   C2    108.63  3.000
 FLX  P1    C1   C2    114.41  3.000
 FLX  H1    C1   N1    107.70  3.000
 FLX  P1    C1   N1    109.44  3.000
 FLX  C2    C1   N1    111.05  3.000
 FLX  H22   C2   H21A  106.12  3.000
 FLX  H22   C2   C3    110.06  3.000
 FLX  H21A  C2   C3    110.61  3.000
 FLX  H22   C2   C1    109.66  3.000
 FLX  H21A  C2   C1    106.62  3.000
 FLX  C3    C2   C1    113.47  3.000
 FLX  C4    C3   C6    106.16  3.000
 FLX  C4    C3   C2    126.56  3.000
 FLX  C6    C3   C2    127.24  3.000
 FLX  C7    C6   C5    118.93  3.000
 FLX  C7    C6   C3    134.01  3.000
 FLX  C5    C6   C3    107.06  3.000
 FLX  C10   C5   N2    130.40  3.000
 FLX  C10   C5   C6    122.30  3.000
 FLX  N2    C5   C6    107.30  3.000
 FLX  H7    C7   C8    120.21  3.000
 FLX  H7    C7   C6    120.79  3.000
 FLX  C8    C7   C6    119.00  3.000
 FLX  H4    C4   N2    120.47  3.000
 FLX  H4    C4   C3    129.43  3.000
 FLX  N2    C4   C3    110.11  3.000
 FLX  HN2   N2   C4    124.89  3.000
 FLX  HN2   N2   C5    125.71  3.000
 FLX  C4    N2   C5    109.38  3.000
 FLX  H10   C10  C9    121.21  3.000
 FLX  H10   C10  C5    121.35  3.000
 FLX  C9    C10  C5    117.44  3.000
 FLX  H8    C8   C9    119.18  3.000
 FLX  H8    C8   C7    119.70  3.000
 FLX  C9    C8   C7    121.12  3.000
 FLX  H9    C9   C8    119.35  3.000
 FLX  H9    C9   C10   119.44  3.000
 FLX  C8    C9   C10   121.20  3.000
 FLX  O3    P1   O2    106.32  3.000
 FLX  O3    P1   O1    109.20  3.000
 FLX  O2    P1   O1    117.40  3.000
 FLX  O3    P1   C1    104.86  3.000
 FLX  O2    P1   C1    100.15  3.000
 FLX  O1    P1   C1    117.64  3.000
 FLX  HOP2  O2   P1    115.02  3.000
 FLX  HOP3  O3   P1    115.86  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
 FLX  CONST_01  C20   C21  O6   C18     0.00   0.0  0
 FLX  CONST_02  C21   C20  C19  C18     0.00   0.0  0
 FLX  CONST_03  C20   C19  C18  O6      0.00   0.0  0
 FLX  CONST_04  C19   C20  C21  O6      0.00   0.0  0
 FLX  CONST_05  C21   O6   C18  C19     0.00   0.0  0
 FLX  CONST_06  N2    C5   C6   C3      0.00   0.0  0
 FLX  CONST_07  C10   C5   C6   C3    180.00   0.0  0
 FLX  CONST_08  C8    C7   C6   C3    180.00   0.0  0
 FLX  CONST_09  C5    N2   C4   C3      0.00   0.0  0
 FLX  CONST_10  N2    C4   C3   C6      0.00   0.0  0
 FLX  CONST_11  C4    N2   C5   C6      0.00   0.0  0
 FLX  CONST_12  C9    C10  C5   C6      0.00   0.0  0
 FLX  CONST_13  C9    C8   C7   C6      0.00   0.0  0
 FLX  CONST_14  C4    C3   C6   C5      0.00   0.0  0
 FLX  CONST_15  C8    C7   C6   C5      0.00   0.0  0
 FLX  CONST_16  C8    C9   C10  C5      0.00   0.0  0
 FLX  CONST_17  C4    C3   C6   C7    180.00   0.0  0
 FLX  CONST_18  N2    C5   C6   C7    180.00   0.0  0
 FLX  CONST_19  C10   C5   C6   C7      0.00   0.0  0
 FLX  CONST_20  C10   C9   C8   C7      0.00   0.0  0
 FLX  CONST_21  C10   C5   N2   C4    180.00   0.0  0
 FLX  CONST_22  C9    C10  C5   N2    180.00   0.0  0
 FLX  CONST_23  C21   O6   C18  C17   180.00   0.0  0
 FLX  CONST_24  C20   C19  C18  C17   180.00   0.0  0
 FLX  CONST_25  C5    C6   C3   C2    180.00   0.0  0
 FLX  CONST_26  C7    C6   C3   C2      0.00   0.0  0
 FLX  CONST_27  N2    C4   C3   C2    180.00   0.0  0
 FLX  CONST_28  H21   C21  O6   C18   180.00   0.0  0
 FLX  CONST_29  H20   C20  C19  C18   180.00   0.0  0
 FLX  CONST_30  H19   C19  C18  O6    180.00   0.0  0
 FLX  CONST_31  H7    C7   C6   C3      0.00   0.0  0
 FLX  CONST_32  HN2   N2   C4   C3    180.00   0.0  0
 FLX  CONST_33  H4    C4   C3   C6    180.00   0.0  0
 FLX  CONST_34  H10   C10  C5   C6    180.00   0.0  0
 FLX  CONST_35  H8    C8   C7   C6    180.00   0.0  0
 FLX  CONST_36  H9    C9   C10  C5    180.00   0.0  0
 FLX  CONST_37  CA    N    C17  C18   180.00   0.0  0
 FLX  CONST_38  HN    N    C17  C18     0.00   0.0  0
 FLX  CONST_39  CA    N    C17  O5      0.00   0.0  0
 FLX  CONST_40  C1    N1   C    CA    180.00   0.0  0
 FLX  CONST_41  C1    N1   C    O       0.00   0.0  0
 FLX  CONST_42  HN1   N1   C    CA      0.00   0.0  0
 FLX  Var_01    O6    C18  C17  N       0.00  30.0  2
 FLX  Var_02    C6    C3   C2   C1   -103.97  30.0  2
 FLX  Var_03    CD1   CG   CB   CA    179.77  30.0  3
 FLX  Var_04    HD11  CD1  CG   CB   -175.98  30.0  3
 FLX  Var_05    HD21  CD2  CG   CB    -55.54  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
 FLX  chir_01  CA  N   CB  C   negativ
 FLX  chir_02  C1  P1  N1  C2  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
 FLX  plan-1  C17  0.020
 FLX  plan-1  C18  0.020
 FLX  plan-1  O6   0.020
 FLX  plan-1  C19  0.020
 FLX  plan-1  C20  0.020
 FLX  plan-1  C21  0.020
 FLX  plan-1  H19  0.020
 FLX  plan-1  H20  0.020
 FLX  plan-1  H21  0.020
 FLX  plan-2  C2   0.020
 FLX  plan-2  C3   0.020
 FLX  plan-2  C6   0.020
 FLX  plan-2  C5   0.020
 FLX  plan-2  C7   0.020
 FLX  plan-2  C4   0.020
 FLX  plan-2  N2   0.020
 FLX  plan-2  C10  0.020
 FLX  plan-2  C8   0.020
 FLX  plan-2  C9   0.020
 FLX  plan-2  H7   0.020
 FLX  plan-2  H4   0.020
 FLX  plan-2  HN2  0.020
 FLX  plan-2  H10  0.020
 FLX  plan-2  H8   0.020
 FLX  plan-2  H9   0.020
 FLX  plan-3  N    0.020
 FLX  plan-3  C17  0.020
 FLX  plan-3  O5   0.020
 FLX  plan-3  C18  0.020
 FLX  plan-3  CA   0.020
 FLX  plan-3  HN   0.020
 FLX  plan-4  CA   0.020
 FLX  plan-4  C    0.020
 FLX  plan-4  O    0.020
 FLX  plan-4  N1   0.020
 FLX  plan-4  C1   0.020
 FLX  plan-4  HN1  0.020

