# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 11 06:50:15 2020
#   Inital geometry file: a 113 line input string
#   Ligand name: [(1~{R})-1-azanyl-3-phenyl-propyl]-[(2~{S})-2-methanoyl-4-methyl-pentyl]phosphinic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](C[P](O)(=O)[C@@H](N)CCc1ccccc1)C=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
 KF2  KF2  '[(1~{R})-1-azanyl-3-phenyl-propyl]-[(2~{S})-2-methanoyl-4-methyl-pentyl]phosphinic acid'  ligand  46  21  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_KF2
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
 KF2  C2   C  CR6    0   0.143  -4.2033   0.3099  -0.3051
 KF2  C1   C  CH2    0  -0.518  -2.7294   0.1303  -0.5350
 KF2  C3   C  CR16   0  -0.316  -5.1399  -0.2538  -1.1695
 KF2  CA   C  CH1    0  -0.367   3.2118   0.1090   0.1098
 KF2  C    C  C1     0   0.215   2.9983   1.2131  -0.8886
 KF2  O    O  O      0  -0.412   3.2437   2.3815  -0.6991
 KF2  C14  C  CH2    0  -0.685   2.1005  -0.9379   0.0163
 KF2  C16  C  CH2    0  -0.399   4.5748  -0.5488  -0.1814
 KF2  C18  C  CH1    0  -0.237   5.8171   0.3351  -0.0565
 KF2  C19  C  CH3    0  -0.660   5.9224   0.9899   1.3174
 KF2  C21  C  CH3    0  -0.651   7.0606  -0.5005  -0.3473
 KF2  C4   C  CR16   0  -0.240  -6.5026  -0.1256  -0.9323
 KF2  C5   C  CR16   0  -0.277  -6.9538   0.5695   0.1821
 KF2  C6   C  CR16   0  -0.240  -6.0312   1.1366   1.0524
 KF2  C7   C  CR16   0  -0.312  -4.6704   1.0073   0.8078
 KF2  C8   C  CH2    0  -0.433  -2.1900  -1.0754   0.2402
 KF2  C9   C  CH1    0  -0.322  -0.7453  -1.4756  -0.0762
 KF2  N10  N  NH2    0  -0.795  -0.3590  -2.7364   0.5511
 KF2  P11  P  P      0   1.186   0.4792  -0.1932   0.4515
 KF2  H1   H  HCH2   0   0.228  -2.5362  -0.0118  -1.6021
 KF2  H2   H  HCH2   0   0.246  -2.1911   1.0311  -0.2398
 KF2  H3   H  HCR6   0   0.243  -4.7988  -0.7946  -2.0453
 KF2  H4   H  HCH1   0   0.247   3.2289   0.5437   1.1134
 KF2  H6   H  HCH2   0   0.230   2.0554  -1.3370  -1.0032
 KF2  H7   H  HCH2   0   0.246   2.3324  -1.7809   0.6685
 KF2  H8   H  HCH2   0   0.229   4.6745  -1.3908   0.5122
 KF2  H9   H  HCH2   0   0.225   4.5437  -0.9889  -1.1850
 KF2  H10  H  HCH1   0   0.219   5.7675   1.1297  -0.8086
 KF2  H11  H  HCH3   0   0.213   5.8773   0.2404   2.1120
 KF2  H12  H  HCH3   0   0.226   6.8671   1.5268   1.4210
 KF2  H13  H  HCH3   0   0.228   5.1203   1.7076   1.4904
 KF2  H14  H  HCH3   0   0.224   7.0072  -0.9715  -1.3308
 KF2  H15  H  HCH3   0   0.226   7.9637   0.1116  -0.3232
 KF2  H16  H  HCH3   0   0.213   7.1783  -1.2947   0.3942
 KF2  H17  H  HCR6   0   0.250  -7.2121  -0.5667  -1.6212
 KF2  H18  H  HCR6   0   0.251  -8.0149   0.6711   0.3703
 KF2  H19  H  HCR6   0   0.251  -6.3721   1.6823   1.9232
 KF2  H20  H  HCR6   0   0.243  -3.9596   1.4575   1.4918
 KF2  H21  H  HCH2   0   0.217  -2.2823  -0.8885   1.3154
 KF2  H22  H  HCH2   0   0.223  -2.8298  -1.9397   0.0260
 KF2  H23  H  HCH1   0   0.223  -0.6438  -1.5967  -1.1616
 KF2  H24  H  HNH2   0   0.331  -0.3881  -2.6247   1.5581
 KF2  H25  H  HNH2   0   0.339  -1.0473  -3.4484   0.3326
 KF2  O12  O  O      0  -0.817   0.3724  -0.0472   1.9580
 KF2  O13  O  OP    -1  -0.793   0.3498   1.0516  -0.4146
 KF2  H5   H  H      0   0.163   2.6986   0.8539  -1.8918

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
 KF2  N10  C9   single    1.460  0.020  1.460
 KF2  C1   C2   single    1.502  0.020  1.502
 KF2  C1   C8   single    1.532  0.020  1.532
 KF2  C9   C8   single    1.532  0.020  1.532
 KF2  C9   P11  single    1.850  0.020  1.850
 KF2  C3   C2   aromatic  1.394  0.020  1.394
 KF2  C3   C4   aromatic  1.389  0.020  1.389
 KF2  C2   C7   aromatic  1.394  0.020  1.394
 KF2  O12  P11  deloc     1.517  0.020  1.517
 KF2  C4   C5   aromatic  1.389  0.020  1.389
 KF2  C7   C6   aromatic  1.389  0.020  1.389
 KF2  C5   C6   aromatic  1.389  0.020  1.389
 KF2  P11  O13  deloc     1.522  0.020  1.522
 KF2  P11  C14  single    1.836  0.020  1.836
 KF2  C14  CA   single    1.530  0.020  1.530
 KF2  C16  CA   single    1.541  0.020  1.541
 KF2  C16  C18  single    1.530  0.020  1.530
 KF2  CA   C    single    1.504  0.020  1.504
 KF2  C21  C18  single    1.526  0.020  1.526
 KF2  C18  C19  single    1.526  0.020  1.526
 KF2  C    O    double    1.209  0.020  1.209
 KF2  C1   H1   single    0.970  0.020  1.090
 KF2  C1   H2   single    0.970  0.020  1.090
 KF2  C3   H3   single    0.930  0.020  1.080
 KF2  CA   H4   single    0.970  0.020  1.090
 KF2  C    H5   single    0.930  0.020  1.080
 KF2  C14  H6   single    0.970  0.020  1.090
 KF2  C14  H7   single    0.970  0.020  1.090
 KF2  C16  H8   single    0.970  0.020  1.090
 KF2  C16  H9   single    0.970  0.020  1.090
 KF2  C18  H10  single    0.970  0.020  1.090
 KF2  C19  H11  single    0.970  0.020  1.090
 KF2  C19  H12  single    0.970  0.020  1.090
 KF2  C19  H13  single    0.970  0.020  1.090
 KF2  C21  H14  single    0.970  0.020  1.090
 KF2  C21  H15  single    0.970  0.020  1.090
 KF2  C21  H16  single    0.970  0.020  1.090
 KF2  C4   H17  single    0.930  0.020  1.080
 KF2  C5   H18  single    0.930  0.020  1.080
 KF2  C6   H19  single    0.930  0.020  1.080
 KF2  C7   H20  single    0.930  0.020  1.080
 KF2  C8   H21  single    0.970  0.020  1.090
 KF2  C8   H22  single    0.970  0.020  1.090
 KF2  C9   H23  single    0.970  0.020  1.090
 KF2  N10  H24  single    0.890  0.020  1.040
 KF2  N10  H25  single    0.890  0.020  1.040

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
 KF2  C7   C2   C3   118.19  3.000
 KF2  C7   C2   C1   120.71  3.000
 KF2  C3   C2   C1   121.07  3.000
 KF2  H2   C1   H1   106.52  3.000
 KF2  H2   C1   C8   109.85  3.000
 KF2  H1   C1   C8   109.23  3.000
 KF2  H2   C1   C2   110.13  3.000
 KF2  H1   C1   C2   109.76  3.000
 KF2  C8   C1   C2   111.23  3.000
 KF2  H3   C3   C4   119.51  3.000
 KF2  H3   C3   C2   119.42  3.000
 KF2  C4   C3   C2   121.07  3.000
 KF2  H4   CA   C16  109.22  3.000
 KF2  H4   CA   C14  109.84  3.000
 KF2  C16  CA   C14  109.80  3.000
 KF2  H4   CA   C    108.64  3.000
 KF2  C16  CA   C    108.27  3.000
 KF2  C14  CA   C    111.02  3.000
 KF2  H5   C    O    120.71  3.000
 KF2  H5   C    CA   113.70  3.000
 KF2  O    C    CA   125.22  3.000
 KF2  H7   C14  H6   106.47  3.000
 KF2  H7   C14  P11  111.06  3.000
 KF2  H6   C14  P11  109.38  3.000
 KF2  H7   C14  CA   109.75  3.000
 KF2  H6   C14  CA   109.64  3.000
 KF2  P11  C14  CA   110.45  3.000
 KF2  H9   C16  H8   105.89  3.000
 KF2  H9   C16  C18  109.25  3.000
 KF2  H8   C16  C18  108.57  3.000
 KF2  H9   C16  CA   108.62  3.000
 KF2  H8   C16  CA   106.79  3.000
 KF2  C18  C16  CA   117.14  3.000
 KF2  H10  C18  C21  107.65  3.000
 KF2  H10  C18  C19  108.07  3.000
 KF2  C21  C18  C19  110.51  3.000
 KF2  H10  C18  C16  109.05  3.000
 KF2  C19  C18  C16  112.18  3.000
 KF2  C21  C18  C16  109.26  3.000
 KF2  H13  C19  H12  107.33  3.000
 KF2  H13  C19  H11  107.80  3.000
 KF2  H12  C19  H11  107.70  3.000
 KF2  H13  C19  C18  112.01  3.000
 KF2  H12  C19  C18  110.87  3.000
 KF2  H11  C19  C18  110.94  3.000
 KF2  H16  C21  H15  107.67  3.000
 KF2  H16  C21  H14  107.64  3.000
 KF2  H15  C21  H14  107.60  3.000
 KF2  H16  C21  C18  110.88  3.000
 KF2  H15  C21  C18  111.28  3.000
 KF2  H14  C21  C18  111.59  3.000
 KF2  H17  C4   C5   120.10  3.000
 KF2  H17  C4   C3   119.77  3.000
 KF2  C5   C4   C3   120.13  3.000
 KF2  H18  C5   C6   120.25  3.000
 KF2  H18  C5   C4   120.33  3.000
 KF2  C6   C5   C4   119.42  3.000
 KF2  H19  C6   C7   119.81  3.000
 KF2  H19  C6   C5   120.03  3.000
 KF2  C7   C6   C5   120.16  3.000
 KF2  H20  C7   C6   119.52  3.000
 KF2  H20  C7   C2   119.45  3.000
 KF2  C6   C7   C2   121.03  3.000
 KF2  H22  C8   H21  106.09  3.000
 KF2  H22  C8   C9   107.69  3.000
 KF2  H21  C8   C9   109.07  3.000
 KF2  H22  C8   C1   108.43  3.000
 KF2  H21  C8   C1   109.44  3.000
 KF2  C9   C8   C1   115.67  3.000
 KF2  H23  C9   P11  107.31  3.000
 KF2  H23  C9   N10  107.78  3.000
 KF2  P11  C9   N10  107.51  3.000
 KF2  H23  C9   C8   108.68  3.000
 KF2  P11  C9   C8   112.59  3.000
 KF2  N10  C9   C8   112.72  3.000
 KF2  H25  N10  H24  105.78  3.000
 KF2  H25  N10  C9   109.52  3.000
 KF2  H24  N10  C9   108.91  3.000
 KF2  O13  P11  O12  118.71  3.000
 KF2  O13  P11  C9   110.39  3.000
 KF2  O12  P11  C9   107.66  3.000
 KF2  O13  P11  C14  105.77  3.000
 KF2  O12  P11  C14  109.66  3.000
 KF2  C9   P11  C14  103.63  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
 KF2  CONST_01  C5   C4   C3   C2     0.00   0.0  0
 KF2  CONST_02  C5   C6   C7   C2     0.00   0.0  0
 KF2  CONST_03  C6   C7   C2   C3     0.00   0.0  0
 KF2  CONST_04  C6   C5   C4   C3     0.00   0.0  0
 KF2  CONST_05  C7   C2   C3   C4     0.00   0.0  0
 KF2  CONST_06  C7   C6   C5   C4     0.00   0.0  0
 KF2  CONST_07  C4   C3   C2   C1   180.00   0.0  0
 KF2  CONST_08  C6   C7   C2   C1   180.00   0.0  0
 KF2  CONST_09  H17  C4   C3   C2   180.00   0.0  0
 KF2  CONST_10  H19  C6   C7   C2   180.00   0.0  0
 KF2  CONST_11  H20  C7   C2   C3   180.00   0.0  0
 KF2  CONST_12  H18  C5   C4   C3   180.00   0.0  0
 KF2  CONST_13  H3   C3   C4   C5   180.00   0.0  0
 KF2  Var_01    C8   C1   C2   C3   -93.26  30.0  2
 KF2  Var_02    C9   C8   C1   C2   171.52  30.0  3
 KF2  Var_03    C9   P11  C14  CA   167.92  30.0  1
 KF2  Var_04    C21  C18  C16  CA   178.59  30.0  3
 KF2  Var_05    H14  C21  C18  C16   56.55  30.0  3
 KF2  Var_06    H11  C19  C18  C16   54.25  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
 KF2  chir_01  CA  C14  C16  C   negativ
 KF2  chir_02  C9  P11  N10  C8  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
 KF2  plan-1  C2   0.020
 KF2  plan-1  C1   0.020
 KF2  plan-1  C3   0.020
 KF2  plan-1  C4   0.020
 KF2  plan-1  C5   0.020
 KF2  plan-1  C6   0.020
 KF2  plan-1  C7   0.020
 KF2  plan-1  H3   0.020
 KF2  plan-1  H17  0.020
 KF2  plan-1  H18  0.020
 KF2  plan-1  H19  0.020
 KF2  plan-1  H20  0.020
 KF2  plan-2  CA   0.020
 KF2  plan-2  C    0.020
 KF2  plan-2  O    0.020
 KF2  plan-2  H5   0.020

