# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 17:21:00 2020
#   Inital geometry file: a 117 line input string
#   Ligand name: (2S,3S)-2-{(1R)-2-[(3,5-dimethoxybenzyl)amino]-1-hydroxy-2-oxoethyl}-3-methylpentanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@H](C)[C@@H]([C@@H](O)C(=O)NCc1cc(OC)cc(OC)c1)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
 4KF  4KF  '(2S,3S)-2-{(1R)-2-[(3,5-dimethoxybenzyl)amino]-1-hydroxy-2-oxoethyl}-3-methylpentanoic acid'  ligand  49  24  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_4KF
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
 4KF  C4   C  CR16  0  -0.438  -3.3852   1.7305   0.4538
 4KF  C5   C  CR6   0   0.119  -2.1046   1.3450   0.0851
 4KF  C6   C  CH2   0  -0.338  -1.0183   2.3901   0.0145
 4KF  C8   C  C     0   0.527   1.4037   1.9795  -0.1635
 4KF  C10  C  CH1   0  -0.367   2.6158  -0.1882   0.2071
 4KF  C13  C  CH1   0  -0.206   3.8066  -0.9357   0.8368
 4KF  C15  C  CH2   0  -0.424   3.6835  -2.4384   0.5481
 4KF  C20  C  CR6   0   0.433  -2.8667  -0.9147  -0.2121
 4KF  C22  C  CH3   0  -0.440  -3.5224  -3.1788  -0.5271
 4KF  C11  C  C     0   0.543   2.6164  -0.3595  -1.2970
 4KF  O12  O  O     0  -0.440   3.5610  -0.1018  -2.0047
 4KF  C14  C  CH3   0  -0.688   3.8883  -0.6743   2.3376
 4KF  C16  C  CH3   0  -0.670   4.9010  -3.2534   0.9652
 4KF  C9   C  CH1   0  -0.098   2.5999   1.3266   0.5341
 4KF  O17  O  OH1   0  -0.647   3.7848   1.9825   0.2099
 4KF  O18  O  O     0  -0.485   1.5282   2.4714  -1.2752
 4KF  N7   N  NH1   0  -0.627   0.2491   1.9114   0.5123
 4KF  C19  C  CR16  0  -0.429  -1.8390   0.0239  -0.2491
 4KF  C1   C  CR6   0   0.435  -4.4120   0.7887   0.4825
 4KF  O2   O  O2    0  -0.474  -5.6234   1.2452   0.8490
 4KF  C3   C  CH3   0  -0.440  -6.7080   0.3395   0.9015
 4KF  C23  C  CR16  0  -0.544  -4.1606  -0.5417   0.1527
 4KF  O21  O  O2    0  -0.473  -2.5284  -2.1740  -0.5464
 4KF  H1   H  HCR6  0   0.255  -3.5961   2.7589   0.7216
 4KF  H2   H  HCH2  0   0.274  -0.8744   2.7036  -1.0197
 4KF  H3   H  HCH2  0   0.267  -1.3270   3.2772   0.5724
 4KF  H4   H  HCH1  0   0.274   1.6928  -0.6153   0.6134
 4KF  H5   H  HCH1  0   0.232   4.7272  -0.5730   0.3692
 4KF  H6   H  HCH2  0   0.219   2.7888  -2.8250   1.0473
 4KF  H7   H  HCH2  0   0.231   3.5238  -2.6010  -0.5216
 4KF  H8   H  HCH3  0   0.262  -3.0318  -4.1032  -0.8219
 4KF  H9   H  HCH3  0   0.229  -3.9507  -3.3124   0.4696
 4KF  H10  H  HCH3  0   0.229  -4.3304  -2.9701  -1.2331
 4KF  H12  H  HCH3  0   0.241   4.1135   0.3662   2.5676
 4KF  H13  H  HCH3  0   0.222   2.9508  -0.9361   2.8346
 4KF  H14  H  HCH3  0   0.247   4.6777  -1.2721   2.7911
 4KF  H15  H  HCH3  0   0.233   4.7929  -4.2926   0.6536
 4KF  H16  H  HCH3  0   0.220   5.8105  -2.8635   0.5042
 4KF  H17  H  HCH3  0   0.224   5.0519  -3.2543   2.0448
 4KF  H18  H  HCH1  0   0.280   2.4780   1.4258   1.6154
 4KF  H19  H  HOH1  0   0.448   3.9052   1.9619  -0.7468
 4KF  H20  H  HNH1  0   0.407   0.2653   1.5559   1.4559
 4KF  H21  H  HCR6  0   0.258  -0.8448  -0.2893  -0.5418
 4KF  H22  H  HCH3  0   0.262  -7.5750   0.9152   1.2160
 4KF  H23  H  HCH3  0   0.230  -6.9169  -0.1050  -0.0749
 4KF  H24  H  HCH3  0   0.230  -6.5368  -0.4618   1.6247
 4KF  H25  H  HCR6  0   0.301  -4.9539  -1.2738   0.1826
 4KF  H11  H  HOH1  0   0.481   1.4865  -0.8621  -2.7330
 4KF  O1   O  OH1   0  -0.583   1.4601  -0.8058  -1.7649

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
 4KF  O18  C8   double    1.222  0.020  1.222
 4KF  C14  C13  single    1.526  0.020  1.526
 4KF  C8   C9   single    1.531  0.020  1.531
 4KF  C8   N7   single    1.340  0.020  1.340
 4KF  C9   O17  single    1.393  0.020  1.393
 4KF  C9   C10  single    1.550  0.020  1.550
 4KF  N7   C6   single    1.443  0.020  1.443
 4KF  C6   C5   single    1.509  0.020  1.509
 4KF  C13  C10  single    1.541  0.020  1.541
 4KF  C13  C15  single    1.535  0.020  1.535
 4KF  C10  C11  single    1.514  0.020  1.514
 4KF  C16  C15  single    1.523  0.020  1.523
 4KF  C19  C5   aromatic  1.388  0.020  1.388
 4KF  C19  C20  aromatic  1.392  0.020  1.392
 4KF  C5   C4   aromatic  1.387  0.020  1.387
 4KF  O21  C20  single    1.346  0.020  1.346
 4KF  O21  C22  single    1.414  0.020  1.414
 4KF  C20  C23  aromatic  1.395  0.020  1.395
 4KF  C11  O12  double    1.208  0.020  1.208
 4KF  C4   C1   aromatic  1.394  0.020  1.394
 4KF  C23  C1   aromatic  1.394  0.020  1.394
 4KF  C1   O2   single    1.345  0.020  1.345
 4KF  O2   C3   single    1.414  0.020  1.414
 4KF  C4   H1   single    0.930  0.020  1.080
 4KF  C6   H2   single    0.970  0.020  1.090
 4KF  C6   H3   single    0.970  0.020  1.090
 4KF  C10  H4   single    0.970  0.020  1.090
 4KF  C13  H5   single    0.970  0.020  1.090
 4KF  C15  H6   single    0.970  0.020  1.090
 4KF  C15  H7   single    0.970  0.020  1.090
 4KF  C22  H8   single    0.970  0.020  1.090
 4KF  C22  H9   single    0.970  0.020  1.090
 4KF  C22  H10  single    0.970  0.020  1.090
 4KF  C14  H12  single    0.970  0.020  1.090
 4KF  C14  H13  single    0.970  0.020  1.090
 4KF  C14  H14  single    0.970  0.020  1.090
 4KF  C16  H15  single    0.970  0.020  1.090
 4KF  C16  H16  single    0.970  0.020  1.090
 4KF  C16  H17  single    0.970  0.020  1.090
 4KF  C9   H18  single    0.970  0.020  1.090
 4KF  O17  H19  single    0.850  0.020  0.980
 4KF  N7   H20  single    0.860  0.020  1.020
 4KF  C19  H21  single    0.930  0.020  1.080
 4KF  C3   H22  single    0.970  0.020  1.090
 4KF  C3   H23  single    0.970  0.020  1.090
 4KF  C3   H24  single    0.970  0.020  1.090
 4KF  C23  H25  single    0.930  0.020  1.080
 4KF  C11  O1   single    1.325  0.020  1.325
 4KF  O1   H11  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
 4KF  H1   C4   C1   119.53  3.000
 4KF  H1   C4   C5   120.61  3.000
 4KF  C1   C4   C5   119.86  3.000
 4KF  C19  C5   C6   120.67  3.000
 4KF  C19  C5   C4   120.33  3.000
 4KF  C6   C5   C4   118.98  3.000
 4KF  H3   C6   H2   106.75  3.000
 4KF  H3   C6   N7   109.95  3.000
 4KF  H2   C6   N7   107.85  3.000
 4KF  H3   C6   C5   109.58  3.000
 4KF  H2   C6   C5   109.79  3.000
 4KF  N7   C6   C5   112.72  3.000
 4KF  N7   C8   O18  124.56  3.000
 4KF  N7   C8   C9   114.95  3.000
 4KF  O18  C8   C9   120.44  3.000
 4KF  H4   C10  C9   107.12  3.000
 4KF  H4   C10  C11  108.95  3.000
 4KF  C9   C10  C11  108.68  3.000
 4KF  H4   C10  C13  108.09  3.000
 4KF  C11  C10  C13  110.54  3.000
 4KF  C9   C10  C13  113.32  3.000
 4KF  H5   C13  C14  108.57  3.000
 4KF  H5   C13  C15  108.15  3.000
 4KF  C14  C13  C15  110.91  3.000
 4KF  H5   C13  C10  108.35  3.000
 4KF  C15  C13  C10  109.64  3.000
 4KF  C14  C13  C10  111.12  3.000
 4KF  H7   C15  H6   105.91  3.000
 4KF  H7   C15  C16  107.75  3.000
 4KF  H6   C15  C16  109.83  3.000
 4KF  H7   C15  C13  109.95  3.000
 4KF  H6   C15  C13  108.99  3.000
 4KF  C16  C15  C13  114.09  3.000
 4KF  O21  C20  C23  123.24  3.000
 4KF  C23  C20  C19  120.74  3.000
 4KF  O21  C20  C19  116.01  3.000
 4KF  H10  C22  H9   108.82  3.000
 4KF  H10  C22  H8   108.71  3.000
 4KF  H9   C22  H8   108.67  3.000
 4KF  H10  C22  O21  112.04  3.000
 4KF  H9   C22  O21  112.02  3.000
 4KF  H8   C22  O21  106.46  3.000
 4KF  O1   C11  O12  123.19  3.000
 4KF  O1   C11  C10  112.87  3.000
 4KF  O12  C11  C10  123.93  3.000
 4KF  H14  C14  H13  107.51  3.000
 4KF  H14  C14  H12  106.66  3.000
 4KF  H13  C14  H12  108.06  3.000
 4KF  H14  C14  C13  110.76  3.000
 4KF  H13  C14  C13  111.12  3.000
 4KF  H12  C14  C13  112.49  3.000
 4KF  H17  C16  H16  107.64  3.000
 4KF  H17  C16  H15  107.22  3.000
 4KF  H16  C16  H15  107.60  3.000
 4KF  H17  C16  C15  112.47  3.000
 4KF  H16  C16  C15  111.05  3.000
 4KF  H15  C16  C15  110.64  3.000
 4KF  H18  C9   O17  106.42  3.000
 4KF  H18  C9   C10  107.37  3.000
 4KF  O17  C9   C10  113.73  3.000
 4KF  H18  C9   C8   108.97  3.000
 4KF  C10  C9   C8   109.19  3.000
 4KF  O17  C9   C8   110.97  3.000
 4KF  H19  O17  C9   109.09  3.000
 4KF  H20  N7   C8   118.43  3.000
 4KF  H20  N7   C6   116.99  3.000
 4KF  C8   N7   C6   124.47  3.000
 4KF  H21  C19  C20  119.34  3.000
 4KF  H21  C19  C5   121.06  3.000
 4KF  C20  C19  C5   119.60  3.000
 4KF  C23  C1   O2   123.42  3.000
 4KF  O2   C1   C4   116.09  3.000
 4KF  C23  C1   C4   120.49  3.000
 4KF  C3   O2   C1   118.91  3.000
 4KF  H24  C3   H23  108.84  3.000
 4KF  H24  C3   H22  108.77  3.000
 4KF  H23  C3   H22  108.74  3.000
 4KF  H24  C3   O2   111.96  3.000
 4KF  H23  C3   O2   111.96  3.000
 4KF  H22  C3   O2   106.46  3.000
 4KF  H25  C23  C1   120.54  3.000
 4KF  H25  C23  C20  120.48  3.000
 4KF  C1   C23  C20  118.98  3.000
 4KF  C22  O21  C20  119.00  3.000
 4KF  H11  O1   C11  110.38  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
 4KF  CONST_01  C20  C19  C5   C4      0.00   0.0  0
 4KF  CONST_02  C20  C23  C1   C4      0.00   0.0  0
 4KF  CONST_03  C23  C20  C19  C5      0.00   0.0  0
 4KF  CONST_04  C23  C1   C4   C5      0.00   0.0  0
 4KF  CONST_05  C1   C4   C5   C19     0.00   0.0  0
 4KF  CONST_06  C1   C23  C20  C19     0.00   0.0  0
 4KF  CONST_07  O21  C20  C19  C5    180.00   0.0  0
 4KF  CONST_08  O2   C1   C4   C5    180.00   0.0  0
 4KF  CONST_09  C20  C19  C5   C6    180.00   0.0  0
 4KF  CONST_10  C1   C4   C5   C6    180.00   0.0  0
 4KF  CONST_11  O2   C1   C23  C20   180.00   0.0  0
 4KF  CONST_12  O21  C20  C23  C1    180.00   0.0  0
 4KF  CONST_13  H21  C19  C5   C4    180.00   0.0  0
 4KF  CONST_14  H25  C23  C1   C4    180.00   0.0  0
 4KF  CONST_15  H1   C4   C5   C19   180.00   0.0  0
 4KF  CONST_16  O18  C8   N7   C6      0.00   0.0  0
 4KF  CONST_17  C9   C8   N7   C6    180.00   0.0  0
 4KF  CONST_18  H20  N7   C8   C9      0.00   0.0  0
 4KF  CONST_19  H11  O1   C11  C10   180.00   0.0  0
 4KF  Var_01    N7   C6   C5   C4    140.65  30.0  2
 4KF  Var_02    C19  C20  O21  C22   179.85  30.0  2
 4KF  Var_03    C23  C1   O2   C3     -0.25  30.0  2
 4KF  Var_04    C8   N7   C6   C5    127.28  30.0  2
 4KF  Var_05    H8   C22  O21  C20  -179.71  30.0  3
 4KF  Var_06    H22  C3   O2   C1   -180.00  30.0  3
 4KF  Var_07    H15  C16  C15  C13  -174.83  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
 4KF  chir_01  C10  C9   C13  C11  positiv
 4KF  chir_02  C13  C15  C10  C14  negativ
 4KF  chir_03  C9   O17  C8   C10  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
 4KF  plan-1  C4   0.020
 4KF  plan-1  C5   0.020
 4KF  plan-1  C6   0.020
 4KF  plan-1  C20  0.020
 4KF  plan-1  C19  0.020
 4KF  plan-1  C1   0.020
 4KF  plan-1  O2   0.020
 4KF  plan-1  C23  0.020
 4KF  plan-1  O21  0.020
 4KF  plan-1  H1   0.020
 4KF  plan-1  H21  0.020
 4KF  plan-1  H25  0.020
 4KF  plan-2  C6   0.020
 4KF  plan-2  C8   0.020
 4KF  plan-2  C9   0.020
 4KF  plan-2  O18  0.020
 4KF  plan-2  N7   0.020
 4KF  plan-2  H20  0.020
 4KF  plan-3  C10  0.020
 4KF  plan-3  C11  0.020
 4KF  plan-3  O12  0.020
 4KF  plan-3  H11  0.020
 4KF  plan-3  O1   0.020

