# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 22:01:33 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  55  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 PERFECT
;

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  -0.644   0.0803   0.1628   3.7028
 FLX  C17   C  C      0   0.506  -0.9229   0.8545   4.2660
 FLX  O5    O  O      0  -0.490  -1.3443   1.9187   3.8314
 FLX  C18   C  CR5    0   0.218  -1.4994   0.2877   5.4944
 FLX  O6    O  O      0  -0.411  -1.0323  -0.8829   5.9832
 FLX  C19   C  CR15   0  -0.326  -2.4921   0.7593   6.2925
 FLX  C20   C  CR15   0  -0.333  -2.6406  -0.1894   7.3417
 FLX  C21   C  CR15   0   0.016  -1.7276  -1.1620   7.0983
 FLX  CA    C  CH1    0  -0.237   0.6458   0.5350   2.4334
 FLX  CB    C  CH2    0  -0.431   1.9950  -0.1624   2.2370
 FLX  CG    C  CH1    0  -0.227   3.0191   0.1078   3.3407
 FLX  CD1   C  CH3    0  -0.652   4.3232  -0.6128   3.0128
 FLX  CD2   C  CH3    0  -0.664   3.2702   1.5973   3.5487
 FLX  C     C  C      0   0.573  -0.3237   0.1979   1.2886
 FLX  O     O  O      0  -0.503  -1.3369  -0.4563   1.4817
 FLX  N1    N  NH1    0  -0.624   0.0307   0.7318   0.1118
 FLX  C1    C  CH1    0  -0.346  -0.3839   0.1834  -1.1758
 FLX  C2    C  CH2    0  -0.529  -0.4528   1.3480  -2.1686
 FLX  C3    C  CR5    0   0.033  -1.0243   1.0466  -3.5166
 FLX  C6    C  CR56   0   0.026  -0.3304   0.6312  -4.6998
 FLX  C5    C  CR56   0   0.336  -1.2781   0.5688  -5.7451
 FLX  C7    C  CR16   0  -0.340   1.0034   0.3086  -4.9708
 FLX  C4    C  CR15   0  -0.109  -2.3294   1.2067  -3.8885
 FLX  N2    N  NR15   0  -0.690  -2.4884   0.9109  -5.2173
 FLX  C10   C  CR16   0  -0.318  -0.9274   0.2140  -7.0492
 FLX  C8    C  CR16   0  -0.291   1.3584  -0.0259  -6.2628
 FLX  C9    C  CR16   0  -0.286   0.4012  -0.0745  -7.2929
 FLX  P1    P  P      0   1.215   0.8465  -1.1780  -1.5924
 FLX  O1    O  O      0  -0.878   0.2947  -1.9016  -2.8213
 FLX  O2    O  OP    -1  -0.893   2.1573  -0.4027  -1.8220
 FLX  O3    O  OP    -1  -0.876   0.8691  -2.0516  -0.3309
 FLX  HN    H  HNH1   0   0.401   0.2950  -0.7587   4.0510
 FLX  H19   H  HCR5   0   0.273  -3.0477   1.6718   6.1518
 FLX  H20   H  HCR5   0   0.273  -3.3319  -0.1526   8.1671
 FLX  H21   H  HCR5   0   0.288  -1.4713  -2.0738   7.6129
 FLX  HA    H  HCH1   0   0.271   0.8019   1.6175   2.4293
 FLX  HB1   H  HCH2   0   0.234   2.4133   0.1541   1.2774
 FLX  HB2   H  HCH2   0   0.244   1.8274  -1.2372   2.1281
 FLX  HG    H  HCH1   0   0.216   2.6412  -0.3043   4.2829
 FLX  HD11  H  HCH3   0   0.226   5.0531  -0.4881   3.8140
 FLX  HD12  H  HCH3   0   0.225   4.1660  -1.6834   2.8704
 FLX  HD13  H  HCH3   0   0.214   4.7682  -0.2188   2.0955
 FLX  HD21  H  HCH3   0   0.215   3.5920   2.0748   2.6195
 FLX  HD22  H  HCH3   0   0.229   2.3813   2.1216   3.9023
 FLX  HD23  H  HCH3   0   0.229   4.0538   1.7590   4.2910
 FLX  HN1   H  HNH1   0   0.374   0.9563   1.1363   0.0782
 FLX  H1    H  HCH1   0   0.205  -1.3864  -0.2326  -1.0511
 FLX  H21A  H  HCH2   0   0.217  -1.0503   2.1459  -1.7150
 FLX  H22   H  HCH2   0   0.214   0.5560   1.7557  -2.2893
 FLX  H7    H  HCR6   0   0.238   1.7258   0.2967  -4.1645
 FLX  H4    H  HCR5   0   0.269  -3.1737   1.5298  -3.2985
 FLX  HN2   H  HNR5   0   0.400  -3.3564   0.9678  -5.7215
 FLX  H10   H  HCR6   0   0.248  -1.6671   0.1696  -7.8390
 FLX  H8    H  HCR6   0   0.232   2.3879  -0.2727  -6.4914
 FLX  H9    H  HCR6   0   0.239   0.7111  -0.3477  -8.2937

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    1.342  0.020  1.342
 FLX  N    CA    single    1.439  0.020  1.439
 FLX  N    HN    single    0.860  0.020  1.020
 FLX  C17  O5    double    1.224  0.020  1.224
 FLX  C17  C18   single    1.471  0.020  1.471
 FLX  C18  O6    aromatic  1.352  0.020  1.352
 FLX  C18  C19   aromatic  1.358  0.020  1.358
 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    1.538  0.020  1.538
 FLX  CA   HA    single    0.970  0.020  1.090
 FLX  CB   CG    single    1.530  0.020  1.530
 FLX  CB   HB1   single    0.970  0.020  1.090
 FLX  CB   HB2   single    0.970  0.020  1.090
 FLX  CG   CD1   single    1.526  0.020  1.526
 FLX  CG   CD2   single    1.525  0.020  1.525
 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    1.221  0.020  1.221
 FLX  C    N1    single    1.340  0.020  1.340
 FLX  N1   C1    single    1.460  0.020  1.460
 FLX  N1   HN1   single    0.890  0.020  1.040
 FLX  C1   C2    single    1.532  0.020  1.532
 FLX  C1   P1    single    1.882  0.020  1.882
 FLX  C1   H1    single    0.970  0.020  1.090
 FLX  C2   C3    single    1.495  0.020  1.495
 FLX  C2   H21A  single    0.970  0.020  1.090
 FLX  C2   H22   single    0.970  0.020  1.090
 FLX  C3   C6    aromatic  1.433  0.020  1.433
 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  1.396  0.020  1.396
 FLX  C7   C8    aromatic  1.381  0.020  1.381
 FLX  C7   H7    single    0.930  0.020  1.080
 FLX  C4   N2    aromatic  1.371  0.020  1.371
 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  1.407  0.020  1.407
 FLX  C8   H8    single    0.930  0.020  1.080
 FLX  C9   H9    single    0.930  0.020  1.080
 FLX  P1   O1    deloc     1.529  0.020  1.529
 FLX  P1   O2    deloc     1.540  0.020  1.540
 FLX  P1   O3    deloc     1.535  0.020  1.535

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    117.23  3.000
 FLX  HN    N    C17   119.03  3.000
 FLX  CA    N    C17   122.04  3.000
 FLX  C18   C17  O5    119.78  3.000
 FLX  C18   C17  N     116.41  3.000
 FLX  O5    C17  N     123.80  3.000
 FLX  C19   C18  O6    109.92  3.000
 FLX  C19   C18  C17   130.05  3.000
 FLX  O6    C18  C17   120.02  3.000
 FLX  C21   O6   C18   107.53  3.000
 FLX  H19   C19  C20   127.40  3.000
 FLX  H19   C19  C18   126.45  3.000
 FLX  C20   C19  C18   106.15  3.000
 FLX  H20   C20  C21   126.45  3.000
 FLX  H20   C20  C19   127.54  3.000
 FLX  C21   C20  C19   106.01  3.000
 FLX  H21   C21  C20   132.94  3.000
 FLX  H21   C21  O6    116.67  3.000
 FLX  C20   C21  O6    110.39  3.000
 FLX  HA    CA   C     107.71  3.000
 FLX  HA    CA   CB    108.94  3.000
 FLX  C     CA   CB    111.11  3.000
 FLX  HA    CA   N     108.39  3.000
 FLX  C     CA   N     110.63  3.000
 FLX  CB    CA   N     109.98  3.000
 FLX  HB2   CB   HB1   104.82  3.000
 FLX  HB2   CB   CG    110.37  3.000
 FLX  HB1   CB   CG    109.02  3.000
 FLX  HB2   CB   CA    109.00  3.000
 FLX  HB1   CB   CA    108.52  3.000
 FLX  CG    CB   CA    114.64  3.000
 FLX  HG    CG   CD2   107.88  3.000
 FLX  HG    CG   CD1   107.58  3.000
 FLX  CD2   CG   CD1   110.49  3.000
 FLX  HG    CG   CB    108.85  3.000
 FLX  CD2   CG   CB    112.41  3.000
 FLX  CD1   CG   CB    109.50  3.000
 FLX  HD13  CD1  HD12  107.62  3.000
 FLX  HD13  CD1  HD11  107.63  3.000
 FLX  HD12  CD1  HD11  107.72  3.000
 FLX  HD13  CD1  CG    110.98  3.000
 FLX  HD12  CD1  CG    111.61  3.000
 FLX  HD11  CD1  CG    111.10  3.000
 FLX  HD23  CD2  HD22  107.06  3.000
 FLX  HD23  CD2  HD21  107.58  3.000
 FLX  HD22  CD2  HD21  107.79  3.000
 FLX  HD23  CD2  CG    110.84  3.000
 FLX  HD22  CD2  CG    112.31  3.000
 FLX  HD21  CD2  CG    111.06  3.000
 FLX  N1    C    O     124.87  3.000
 FLX  N1    C    CA    113.56  3.000
 FLX  O     C    CA    121.52  3.000
 FLX  HN1   N1   C1    112.41  3.000
 FLX  HN1   N1   C     115.53  3.000
 FLX  C1    N1   C     123.36  3.000
 FLX  H1    C1   P1    110.47  3.000
 FLX  H1    C1   C2    108.80  3.000
 FLX  P1    C1   C2    115.84  3.000
 FLX  H1    C1   N1    107.64  3.000
 FLX  P1    C1   N1    106.34  3.000
 FLX  C2    C1   N1    107.39  3.000
 FLX  H22   C2   H21A  106.09  3.000
 FLX  H22   C2   C3    109.14  3.000
 FLX  H21A  C2   C3    108.16  3.000
 FLX  H22   C2   C1    108.25  3.000
 FLX  H21A  C2   C1    108.06  3.000
 FLX  C3    C2   C1    116.64  3.000
 FLX  C4    C3   C6    105.76  3.000
 FLX  C4    C3   C2    125.94  3.000
 FLX  C6    C3   C2    128.16  3.000
 FLX  C7    C6   C5    119.10  3.000
 FLX  C7    C6   C3    133.51  3.000
 FLX  C5    C6   C3    107.39  3.000
 FLX  C10   C5   N2    130.39  3.000
 FLX  C10   C5   C6    122.28  3.000
 FLX  N2    C5   C6    107.34  3.000
 FLX  H7    C7   C8    121.50  3.000
 FLX  H7    C7   C6    119.64  3.000
 FLX  C8    C7   C6    118.83  3.000
 FLX  H4    C4   N2    120.25  3.000
 FLX  H4    C4   C3    129.29  3.000
 FLX  N2    C4   C3    110.45  3.000
 FLX  HN2   N2   C4    125.03  3.000
 FLX  HN2   N2   C5    125.89  3.000
 FLX  C4    N2   C5    109.05  3.000
 FLX  H10   C10  C9    121.31  3.000
 FLX  H10   C10  C5    121.34  3.000
 FLX  C9    C10  C5    117.35  3.000
 FLX  H8    C8   C9    118.96  3.000
 FLX  H8    C8   C7    119.81  3.000
 FLX  C9    C8   C7    121.22  3.000
 FLX  H9    C9   C8    119.39  3.000
 FLX  H9    C9   C10   119.41  3.000
 FLX  C8    C9   C10   121.20  3.000
 FLX  O3    P1   O2    113.37  3.000
 FLX  O3    P1   O1    113.36  3.000
 FLX  O2    P1   O1    115.18  3.000
 FLX  O3    P1   C1    103.86  3.000
 FLX  O2    P1   C1    103.02  3.000
 FLX  O1    P1   C1    106.52  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_42  HN1   N1   C    CA      0.00   0.0  0
 FLX  Var_01    O6    C18  C17  N      -1.21  30.0  2
 FLX  Var_02    C6    C3   C2   C1    -91.30  30.0  2
 FLX  Var_03    CD1   CG   CB   CA   -178.68  30.0  3
 FLX  Var_04    HD11  CD1  CG   CB   -176.51  30.0  3
 FLX  Var_05    HD21  CD2  CG   CB    -56.52  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

