# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 02:45:20 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  48  24  .  2021-08-04  2021-08-04  
;
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  -0.440  -3.3318   1.6758   0.5345
 4KF  C5   C  CR6    0   0.118  -2.0555   1.3547   0.0954
 4KF  C6   C  CH2    0  -0.337  -1.0167   2.4467   0.0107
 4KF  C8   C  C      0   0.525   1.4016   2.0638  -0.2934
 4KF  C10  C  CH1    0  -0.382   2.4627  -0.1534   0.1569
 4KF  C13  C  CH1    0  -0.195   3.5853  -0.9505   0.8485
 4KF  C15  C  CH2    0  -0.415   3.3653  -2.4550   0.6460
 4KF  C20  C  CR6    0   0.426  -2.7337  -0.9285  -0.2135
 4KF  C22  C  CH3    0  -0.439  -3.3087  -3.2142  -0.5312
 4KF  C11  C  C      0   0.451   2.4312  -0.4316  -1.3575
 4KF  O12  O  O      0  -0.615   3.4579  -0.0597  -1.9903
 4KF  C14  C  CH3    0  -0.683   3.6899  -0.6129   2.3331
 4KF  C16  C  CH3    0  -0.671   4.5184  -3.3263   1.1301
 4KF  C9   C  CH1    0  -0.099   2.6102   1.3740   0.3480
 4KF  O17  O  OH1    0  -0.690   3.8048   1.8528  -0.1867
 4KF  O18  O  O      0  -0.489   1.4536   2.5809  -1.3975
 4KF  N7   N  NH1    0  -0.628   0.2830   2.0108   0.4532
 4KF  C19  C  CR16   0  -0.444  -1.7487   0.0537  -0.2843
 4KF  C1   C  CR6    0   0.433  -4.3156   0.6910   0.5910
 4KF  O2   O  O2     0  -0.475  -5.5273   1.0888   1.0228
 4KF  C3   C  CH3    0  -0.439  -6.5741   0.1417   1.0916
 4KF  C23  C  CR16   0  -0.544  -4.0233  -0.6204   0.2225
 4KF  O21  O  O2     0  -0.472  -2.3605  -2.1679  -0.5859
 4KF  H1   H  HCR6   0   0.252  -3.5722   2.6884   0.8359
 4KF  H2   H  HCH2   0   0.267  -0.9194   2.7862  -1.0211
 4KF  H3   H  HCH2   0   0.258  -1.3470   3.3099   0.5941
 4KF  H4   H  HCH1   0   0.222   1.5108  -0.4627   0.6010
 4KF  H5   H  HCH1   0   0.207   4.5351  -0.6852   0.3728
 4KF  H6   H  HCH2   0   0.206   2.4410  -2.7531   1.1534
 4KF  H7   H  HCH2   0   0.227   3.2032  -2.6638  -0.4140
 4KF  H8   H  HCH3   0   0.261  -2.7933  -4.1144  -0.8571
 4KF  H9   H  HCH3   0   0.228  -3.6852  -3.3748   0.4825
 4KF  H10  H  HCH3   0   0.228  -4.1567  -3.0355  -1.1975
 4KF  H12  H  HCH3   0   0.232   3.9760   0.4251   2.5024
 4KF  H13  H  HCH3   0   0.212   2.7401  -0.7865   2.8458
 4KF  H14  H  HCH3   0   0.236   4.4444  -1.2269   2.8250
 4KF  H15  H  HCH3   0   0.228   4.3528  -4.3716   0.8663
 4KF  H16  H  HCH3   0   0.215   5.4613  -3.0173   0.6738
 4KF  H17  H  HCH3   0   0.220   4.6475  -3.2829   2.2119
 4KF  H18  H  HCH1   0   0.246   2.5949   1.6065   1.4197
 4KF  H19  H  HOH1   0   0.438   3.9489   1.2985  -0.9867
 4KF  H20  H  HNH1   0   0.397   0.3427   1.6119   1.3770
 4KF  H21  H  HCR6   0   0.278  -0.7574  -0.2132  -0.6360
 4KF  H22  H  HCH3   0   0.261  -7.4530   0.6785   1.4402
 4KF  H23  H  HCH3   0   0.229  -6.7949  -0.2963   0.1148
 4KF  H24  H  HCH3   0   0.229  -6.3530  -0.6635   1.7971
 4KF  H25  H  HCR6   0   0.299  -4.7825  -1.3867   0.2753
 4KF  O1   O  OC    -1  -0.571   1.4295  -0.9674  -1.8531

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    1.220  0.020  1.220
 4KF  C14  C13  single    1.526  0.020  1.526
 4KF  C8   C9   single    1.532  0.020  1.532
 4KF  C8   N7   single    1.346  0.020  1.346
 4KF  C9   O17  single    1.394  0.020  1.394
 4KF  C9   C10  single    1.546  0.020  1.546
 4KF  N7   C6   single    1.440  0.020  1.440
 4KF  C6   C5   single    1.510  0.020  1.510
 4KF  C13  C10  single    1.541  0.020  1.541
 4KF  C13  C15  single    1.534  0.020  1.534
 4KF  C10  C11  single    1.540  0.020  1.540
 4KF  C16  C15  single    1.524  0.020  1.524
 4KF  C19  C5   aromatic  1.390  0.020  1.390
 4KF  C19  C20  aromatic  1.393  0.020  1.393
 4KF  C5   C4   aromatic  1.387  0.020  1.387
 4KF  O21  C20  single    1.347  0.020  1.347
 4KF  O21  C22  single    1.413  0.020  1.413
 4KF  C20  C23  aromatic  1.396  0.020  1.396
 4KF  C11  O12  deloc     1.262  0.020  1.262
 4KF  C4   C1   aromatic  1.393  0.020  1.393
 4KF  C23  C1   aromatic  1.393  0.020  1.393
 4KF  C1   O2   single    1.346  0.020  1.346
 4KF  O2   C3   single    1.413  0.020  1.413
 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   deloc     1.239  0.020  1.239

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   119.52  3.000
 4KF  H1   C4   C5   120.55  3.000
 4KF  C1   C4   C5   119.93  3.000
 4KF  C19  C5   C6   120.66  3.000
 4KF  C19  C5   C4   120.41  3.000
 4KF  C6   C5   C4   118.91  3.000
 4KF  H3   C6   H2   106.63  3.000
 4KF  H3   C6   N7   110.34  3.000
 4KF  H2   C6   N7   107.72  3.000
 4KF  H3   C6   C5   109.47  3.000
 4KF  H2   C6   C5   109.86  3.000
 4KF  N7   C6   C5   112.63  3.000
 4KF  N7   C8   O18  123.64  3.000
 4KF  N7   C8   C9   113.93  3.000
 4KF  O18  C8   C9   122.40  3.000
 4KF  H4   C10  C9   108.17  3.000
 4KF  H4   C10  C11  109.27  3.000
 4KF  C9   C10  C11  107.57  3.000
 4KF  H4   C10  C13  107.77  3.000
 4KF  C11  C10  C13  111.28  3.000
 4KF  C9   C10  C13  112.71  3.000
 4KF  H5   C13  C14  108.03  3.000
 4KF  H5   C13  C15  107.74  3.000
 4KF  C14  C13  C15  110.81  3.000
 4KF  H5   C13  C10  108.16  3.000
 4KF  C15  C13  C10  110.10  3.000
 4KF  C14  C13  C10  111.85  3.000
 4KF  H7   C15  H6   105.79  3.000
 4KF  H7   C15  C16  108.13  3.000
 4KF  H6   C15  C16  109.61  3.000
 4KF  H7   C15  C13  109.68  3.000
 4KF  H6   C15  C13  109.07  3.000
 4KF  C16  C15  C13  114.22  3.000
 4KF  O21  C20  C23  123.06  3.000
 4KF  C23  C20  C19  120.90  3.000
 4KF  O21  C20  C19  116.04  3.000
 4KF  H10  C22  H9   108.78  3.000
 4KF  H10  C22  H8   108.68  3.000
 4KF  H9   C22  H8   108.64  3.000
 4KF  H10  C22  O21  112.08  3.000
 4KF  H9   C22  O21  112.07  3.000
 4KF  H8   C22  O21  106.47  3.000
 4KF  O1   C11  O12  125.76  3.000
 4KF  O1   C11  C10  119.20  3.000
 4KF  O12  C11  C10  115.03  3.000
 4KF  H14  C14  H13  107.47  3.000
 4KF  H14  C14  H12  106.55  3.000
 4KF  H13  C14  H12  107.85  3.000
 4KF  H14  C14  C13  111.21  3.000
 4KF  H13  C14  C13  111.19  3.000
 4KF  H12  C14  C13  112.32  3.000
 4KF  H17  C16  H16  107.52  3.000
 4KF  H17  C16  H15  107.22  3.000
 4KF  H16  C16  H15  107.52  3.000
 4KF  H17  C16  C15  112.45  3.000
 4KF  H16  C16  C15  111.03  3.000
 4KF  H15  C16  C15  110.87  3.000
 4KF  H18  C9   O17  108.30  3.000
 4KF  H18  C9   C10  109.20  3.000
 4KF  O17  C9   C10  111.95  3.000
 4KF  H18  C9   C8   107.61  3.000
 4KF  C10  C9   C8   108.52  3.000
 4KF  O17  C9   C8   111.16  3.000
 4KF  H19  O17  C9   104.12  3.000
 4KF  H20  N7   C8   118.34  3.000
 4KF  H20  N7   C6   117.05  3.000
 4KF  C8   N7   C6   124.58  3.000
 4KF  H21  C19  C20  119.28  3.000
 4KF  H21  C19  C5   121.36  3.000
 4KF  C20  C19  C5   119.36  3.000
 4KF  C23  C1   O2   123.49  3.000
 4KF  O2   C1   C4   116.08  3.000
 4KF  C23  C1   C4   120.43  3.000
 4KF  C3   O2   C1   118.96  3.000
 4KF  H24  C3   H23  108.81  3.000
 4KF  H24  C3   H22  108.68  3.000
 4KF  H23  C3   H22  108.73  3.000
 4KF  H24  C3   O2   112.04  3.000
 4KF  H23  C3   O2   112.00  3.000
 4KF  H22  C3   O2   106.47  3.000
 4KF  H25  C23  C1   120.49  3.000
 4KF  H25  C23  C20  120.54  3.000
 4KF  C1   C23  C20  118.96  3.000
 4KF  C22  O21  C20  119.00  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  Var_01    N7   C6   C5   C4    139.77  30.0  2
 4KF  Var_02    C19  C20  O21  C22   179.64  30.0  2
 4KF  Var_03    C23  C1   O2   C3     -1.02  30.0  2
 4KF  Var_04    C8   N7   C6   C5    122.94  30.0  1
 4KF  Var_05    H8   C22  O21  C20  -179.18  30.0  3
 4KF  Var_06    H22  C3   O2   C1   -178.81  30.0  3
 4KF  Var_07    H15  C16  C15  C13  -174.04  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  O1   0.020

