# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 11 10:01:38 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  47  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   0.142  -4.2950   0.2539  -0.2724
 KF2  C1   C  CH2   0  -0.539  -2.8102   0.1417  -0.4784
 KF2  C3   C  CR16  0  -0.312  -5.1891  -0.3696  -1.1397
 KF2  CA   C  CH1   0  -0.378   3.2326   0.1723   0.0354
 KF2  C    C  C1    0   0.199   3.1384   1.2824  -0.9739
 KF2  O    O  O     0  -0.378   3.3018   2.4532  -0.7394
 KF2  C14  C  CH2   0  -0.714   2.0704  -0.8143  -0.1217
 KF2  C16  C  CH2   0  -0.403   4.5585  -0.5758  -0.1976
 KF2  C18  C  CH1   0  -0.244   5.8382   0.2482  -0.0442
 KF2  C19  C  CH3   0  -0.661   5.9358   0.9184   1.3227
 KF2  C21  C  CH3   0  -0.651   7.0465  -0.6507  -0.2874
 KF2  C4   C  CR16  0  -0.240  -6.5597  -0.2965  -0.9261
 KF2  C5   C  CR16  0  -0.274  -7.0589   0.4017   0.1655
 KF2  C6   C  CR16  0  -0.240  -6.1772   1.0272   1.0381
 KF2  C7   C  CR16  0  -0.309  -4.8084   0.9535   0.8182
 KF2  C8   C  CH2   0  -0.433  -2.2218  -1.0039   0.3508
 KF2  C9   C  CH1   0  -0.345  -0.7836  -1.4074   0.0139
 KF2  N10  N  NH2   0  -0.793  -0.3181  -2.5809   0.7405
 KF2  P11  P  P     0   1.250   0.4674  -0.1159   0.3633
 KF2  H1   H  HCH2  0   0.242  -2.5975  -0.0285  -1.5378
 KF2  H2   H  HCH2  0   0.253  -2.3366   1.0865  -0.2079
 KF2  H3   H  HCR6  0   0.246  -4.8097  -0.9130  -1.9977
 KF2  H4   H  HCH1  0   0.272   3.2240   0.6018   1.0396
 KF2  H5   H  H     0   0.184   2.9526   0.9305  -2.0082
 KF2  H6   H  HCH2  0   0.279   2.0075  -1.1827  -1.1511
 KF2  H7   H  HCH2  0   0.298   2.2446  -1.6891   0.5057
 KF2  H8   H  HCH2  0   0.241   4.5874  -1.4095   0.5122
 KF2  H9   H  HCH2  0   0.236   4.5373  -1.0281  -1.1954
 KF2  H10  H  HCH1  0   0.223   5.8508   1.0324  -0.8097
 KF2  H11  H  HCH3  0   0.216   5.8450   0.1821   2.1253
 KF2  H12  H  HCH3  0   0.230   6.8982   1.4195   1.4393
 KF2  H13  H  HCH3  0   0.229   5.1606   1.6705   1.4706
 KF2  H14  H  HCH3  0   0.226   6.9984  -1.1332  -1.2655
 KF2  H15  H  HCH3  0   0.229   7.9760  -0.0809  -0.2456
 KF2  H16  H  HCH3  0   0.215   7.1061  -1.4379   0.4684
 KF2  H17  H  HCR6  0   0.253  -7.2375  -0.7831  -1.6159
 KF2  H18  H  HCR6  0   0.253  -8.1264   0.4607   0.3346
 KF2  H19  H  HCR6  0   0.253  -6.5564   1.5761   1.8908
 KF2  H20  H  HCR6  0   0.246  -4.1297   1.4507   1.5020
 KF2  H21  H  HCH2  0   0.238  -2.2913  -0.7614   1.4156
 KF2  H22  H  HCH2  0   0.251  -2.8354  -1.8973   0.2002
 KF2  H23  H  HCH1  0   0.278  -0.7142  -1.6319  -1.0562
 KF2  H24  H  HNH2  0   0.353  -0.5518  -2.4934   1.7223
 KF2  H25  H  HNH2  0   0.365  -0.8030  -3.4031   0.4040
 KF2  H27  H  HOH1  0   0.485   0.0411   0.8520  -1.5891
 KF2  O12  O  O     0  -0.718   0.4349   0.4057   1.7607
 KF2  O13  O  OH1   0  -0.754   0.2175   1.1095  -0.6753

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    1.457  0.020  1.457
 KF2  C1   C2   single    1.503  0.020  1.503
 KF2  C1   C8   single    1.532  0.020  1.532
 KF2  C9   C8   single    1.531  0.020  1.531
 KF2  C9   P11  single    1.832  0.020  1.832
 KF2  C3   C2   aromatic  1.393  0.020  1.393
 KF2  C3   C4   aromatic  1.389  0.020  1.389
 KF2  C2   C7   aromatic  1.394  0.020  1.394
 KF2  O12  P11  double    1.492  0.020  1.492
 KF2  C4   C5   aromatic  1.389  0.020  1.389
 KF2  C7   C6   aromatic  1.388  0.020  1.388
 KF2  C5   C6   aromatic  1.389  0.020  1.389
 KF2  P11  O13  single    1.626  0.020  1.626
 KF2  P11  C14  single    1.815  0.020  1.815
 KF2  C14  CA   single    1.533  0.020  1.533
 KF2  C16  CA   single    1.540  0.020  1.540
 KF2  C16  C18  single    1.530  0.020  1.530
 KF2  CA   C    single    1.503  0.020  1.503
 KF2  C21  C18  single    1.526  0.020  1.526
 KF2  C18  C19  single    1.525  0.020  1.525
 KF2  C    O    double    1.205  0.020  1.205
 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
 KF2  O13  H27  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
 KF2  C7   C2   C3   118.39  3.000
 KF2  C7   C2   C1   120.57  3.000
 KF2  C3   C2   C1   121.01  3.000
 KF2  H2   C1   H1   106.88  3.000
 KF2  H2   C1   C8   110.29  3.000
 KF2  H1   C1   C8   109.46  3.000
 KF2  H2   C1   C2   109.28  3.000
 KF2  H1   C1   C2   109.66  3.000
 KF2  C8   C1   C2   111.17  3.000
 KF2  H3   C3   C4   119.56  3.000
 KF2  H3   C3   C2   119.51  3.000
 KF2  C4   C3   C2   120.93  3.000
 KF2  H4   CA   C16  109.69  3.000
 KF2  H4   CA   C14  109.96  3.000
 KF2  C16  CA   C14  108.95  3.000
 KF2  H4   CA   C    109.05  3.000
 KF2  C16  CA   C    108.13  3.000
 KF2  C14  CA   C    111.04  3.000
 KF2  H5   C    O    120.84  3.000
 KF2  H5   C    CA   113.75  3.000
 KF2  O    C    CA   125.33  3.000
 KF2  H7   C14  H6   106.27  3.000
 KF2  H7   C14  P11  107.22  3.000
 KF2  H6   C14  P11  109.27  3.000
 KF2  H7   C14  CA   109.65  3.000
 KF2  H6   C14  CA   110.88  3.000
 KF2  P11  C14  CA   113.25  3.000
 KF2  H9   C16  H8   106.04  3.000
 KF2  H9   C16  C18  109.27  3.000
 KF2  H8   C16  C18  108.84  3.000
 KF2  H9   C16  CA   108.76  3.000
 KF2  H8   C16  CA   107.12  3.000
 KF2  C18  C16  CA   116.32  3.000
 KF2  H10  C18  C21  107.53  3.000
 KF2  H10  C18  C19  108.11  3.000
 KF2  C21  C18  C19  110.55  3.000
 KF2  H10  C18  C16  108.97  3.000
 KF2  C19  C18  C16  112.34  3.000
 KF2  C21  C18  C16  109.22  3.000
 KF2  H13  C19  H12  107.20  3.000
 KF2  H13  C19  H11  107.82  3.000
 KF2  H12  C19  H11  107.71  3.000
 KF2  H13  C19  C18  112.28  3.000
 KF2  H12  C19  C18  110.72  3.000
 KF2  H11  C19  C18  110.90  3.000
 KF2  H16  C21  H15  107.65  3.000
 KF2  H16  C21  H14  107.68  3.000
 KF2  H15  C21  H14  107.62  3.000
 KF2  H16  C21  C18  110.94  3.000
 KF2  H15  C21  C18  111.16  3.000
 KF2  H14  C21  C18  111.61  3.000
 KF2  H17  C4   C5   120.12  3.000
 KF2  H17  C4   C3   119.74  3.000
 KF2  C5   C4   C3   120.14  3.000
 KF2  H18  C5   C6   120.21  3.000
 KF2  H18  C5   C4   120.31  3.000
 KF2  C6   C5   C4   119.47  3.000
 KF2  H19  C6   C7   119.80  3.000
 KF2  H19  C6   C5   120.05  3.000
 KF2  C7   C6   C5   120.15  3.000
 KF2  H20  C7   C6   119.54  3.000
 KF2  H20  C7   C2   119.55  3.000
 KF2  C6   C7   C2   120.92  3.000
 KF2  H22  C8   H21  106.21  3.000
 KF2  H22  C8   C9   106.33  3.000
 KF2  H21  C8   C9   109.40  3.000
 KF2  H22  C8   C1   108.71  3.000
 KF2  H21  C8   C1   109.68  3.000
 KF2  C9   C8   C1   116.03  3.000
 KF2  H23  C9   P11  106.71  3.000
 KF2  H23  C9   N10  107.57  3.000
 KF2  P11  C9   N10  104.75  3.000
 KF2  H23  C9   C8   109.17  3.000
 KF2  P11  C9   C8   114.44  3.000
 KF2  N10  C9   C8   113.75  3.000
 KF2  H25  N10  H24  106.37  3.000
 KF2  H25  N10  C9   109.60  3.000
 KF2  H24  N10  C9   109.89  3.000
 KF2  O13  P11  O12  109.36  3.000
 KF2  O13  P11  C9   107.74  3.000
 KF2  O12  P11  C9   114.22  3.000
 KF2  O13  P11  C14  104.78  3.000
 KF2  O12  P11  C14  113.84  3.000
 KF2  C9   P11  C14  106.32  3.000
 KF2  H27  O13  P11  115.57  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   -94.51  30.0  2
 KF2  Var_02    C9   C8   C1   C2   167.82  30.0  3
 KF2  Var_03    C9   P11  C14  CA   176.88  30.0  1
 KF2  Var_04    C21  C18  C16  CA   179.14  30.0  3
 KF2  Var_05    H14  C21  C18  C16   56.38  30.0  3
 KF2  Var_06    H11  C19  C18  C16   55.11  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
 KF2  chir_03  P11  O12  O13  C14  both

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

