# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 20:17:30 2020
#   Inital geometry file: a 145 line input string
#   Ligand name: (2S)-2-{4-butoxy-3-[({[2-fluoro-4-(trifluoromethyl)phenyl]carbonyl}amino)methyl]benzyl}butanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCOc1ccc(C[C@H](CC)C(O)=O)cc1CNC(=O)c2ccc(cc2F)C(F)(F)F
#
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
 K55  K55  '(2S)-2-{4-butoxy-3-[({[2-fluoro-4-(trifluoromethyl)phenyl]carbonyl}amino)methyl]benzyl}butanoic acid'  ligand  59  33  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_K55
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
 K55  O25   O  OC    -1  -0.619   3.3923  -2.9611  -1.6749
 K55  O26   O  O      0  -0.617   5.4099  -2.1264  -2.1072
 K55  C1    C  C      0   0.423   4.5399  -2.5991  -1.3452
 K55  C2    C  CH1    0  -0.318   4.9475  -2.7600   0.1310
 K55  C3    C  CH2    0  -0.416   6.0503  -3.8097   0.2760
 K55  C4    C  CH3    0  -0.667   5.6385  -5.2017  -0.1838
 K55  C5    C  CH2    0  -0.483   5.4179  -1.4200   0.7082
 K55  C6    C  CR6    0   0.135   4.3745  -0.3426   0.6238
 K55  C7    C  CR16   0  -0.355   3.2562  -0.3657   1.4577
 K55  C8    C  CR6    0  -0.003   2.2600   0.5942   1.3936
 K55  C9    C  CR6    0   0.354   2.3804   1.6381   0.4629
 K55  C10   C  CR16   0  -0.370   3.4804   1.6756  -0.3854
 K55  C11   C  CR16   0  -0.308   4.4577   0.6876  -0.3002
 K55  O33   O  O2     0  -0.465   1.3912   2.5508   0.4703
 K55  C21   C  CH2    0  -0.167   1.4020   3.5951  -0.4874
 K55  C22   C  CH2    0  -0.452   0.1727   4.4497  -0.2654
 K55  C23   C  CH2    0  -0.430   0.0714   5.5766  -1.2861
 K55  C24   C  CH3    0  -0.660  -1.1681   6.4345  -1.0756
 K55  C12   C  CH2    0  -0.340   1.0512   0.5057   2.2834
 K55  N27   N  NH1    0  -0.621  -0.1376   0.2067   1.5088
 K55  C13   C  C      0   0.551  -1.3009   0.8595   1.6281
 K55  O28   O  O      0  -0.477  -1.5153   1.7588   2.4240
 K55  C14   C  CR6    0  -0.253  -2.3788   0.3674   0.7070
 K55  C15   C  CR6    0   0.575  -3.2168   1.2554   0.0442
 K55  C16   C  CR16   0  -0.422  -4.2466   0.8347  -0.7688
 K55  C17   C  CR6    0  -0.177  -4.4689  -0.5294  -0.9156
 K55  C18   C  CR16   0  -0.282  -3.6588  -1.4461  -0.2640
 K55  C19   C  CR16   0  -0.246  -2.6222  -0.9911   0.5372
 K55  C20   C  CT     0   1.058  -5.5792  -0.9753  -1.8182
 K55  F29   F  F      0  -0.292  -3.0151   2.5693   0.1656
 K55  F30   F  F      0  -0.311  -5.2861  -0.7383  -3.1041
 K55  F31   F  F      0  -0.299  -5.8342  -2.2799  -1.7070
 K55  F32   F  F      0  -0.309  -6.7190  -0.3235  -1.5583
 K55  H2    H  HCH1   0   0.194   4.0750  -3.0968   0.7038
 K55  H3    H  HCH2   0   0.207   6.9291  -3.4776  -0.2845
 K55  H3A   H  HCH2   0   0.208   6.3591  -3.8576   1.3254
 K55  H4    H  HCH3   0   0.213   4.7575  -5.5498   0.3589
 K55  H4A   H  HCH3   0   0.219   5.3994  -5.2249  -1.2478
 K55  H4B   H  HCH3   0   0.222   6.4366  -5.9256  -0.0133
 K55  H5    H  HCH2   0   0.224   5.7083  -1.5672   1.7536
 K55  H5A   H  HCH2   0   0.226   6.3171  -1.1034   0.1759
 K55  H7    H  HCR6   0   0.239   3.1548  -1.1640   2.1864
 K55  H10   H  HCR6   0   0.273   3.5978   2.4606  -1.1202
 K55  H11   H  HCR6   0   0.242   5.3018   0.7283  -0.9778
 K55  H21   H  HCH2   0   0.216   2.3106   4.2015  -0.3870
 K55  H21A  H  HCH2   0   0.215   1.3984   3.1784  -1.5020
 K55  H22   H  HCH2   0   0.230  -0.7187   3.8207  -0.3235
 K55  H22A  H  HCH2   0   0.224   0.1973   4.8696   0.7446
 K55  H23   H  HCH2   0   0.218   0.9652   6.2048  -1.2306
 K55  H23A  H  HCH2   0   0.218   0.0574   5.1544  -2.2954
 K55  H24   H  HCH3   0   0.217  -2.0784   5.8359  -1.1437
 K55  H24A  H  HCH3   0   0.219  -1.1594   6.9062  -0.0912
 K55  H24B  H  HCH3   0   0.229  -1.2365   7.2270  -1.8212
 K55  H12   H  HCH2   0   0.263   1.2094  -0.2748   3.0315
 K55  H12A  H  HCH2   0   0.264   0.8797   1.4368   2.8216
 K55  HN27  H  HNH1   0   0.408  -0.0432  -0.4885   0.7852
 K55  H16   H  HCR6   0   0.302  -4.8581   1.5739  -1.2709
 K55  H18   H  HCR6   0   0.283  -3.8202  -2.5100  -0.3609
 K55  H19   H  HCR6   0   0.290  -2.0071  -1.7155   1.0544

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
 K55  O25  C1    deloc     1.248  0.020  1.248
 K55  O26  C1    deloc     1.249  0.020  1.249
 K55  C1   C2    single    1.540  0.020  1.540
 K55  C2   C3    single    1.529  0.020  1.529
 K55  C2   C5    single    1.533  0.020  1.533
 K55  C3   C4    single    1.523  0.020  1.523
 K55  C5   C6    single    1.502  0.020  1.502
 K55  C6   C7    aromatic  1.395  0.020  1.395
 K55  C6   C11   aromatic  1.386  0.020  1.386
 K55  C7   C8    aromatic  1.385  0.020  1.385
 K55  C8   C9    aromatic  1.404  0.020  1.404
 K55  C8   C12   single    1.504  0.020  1.504
 K55  C9   C10   aromatic  1.390  0.020  1.390
 K55  C9   O33   single    1.346  0.020  1.346
 K55  C10  C11   aromatic  1.392  0.020  1.392
 K55  O33  C21   single    1.417  0.020  1.417
 K55  C21  C22   single    1.514  0.020  1.514
 K55  C22  C23   single    1.524  0.020  1.524
 K55  C23  C24   single    1.522  0.020  1.522
 K55  C12  N27   single    1.450  0.020  1.450
 K55  N27  C13   single    1.339  0.020  1.339
 K55  C13  O28   double    1.220  0.020  1.220
 K55  C13  C14   single    1.501  0.020  1.501
 K55  C14  C15   aromatic  1.389  0.020  1.389
 K55  C14  C19   aromatic  1.391  0.020  1.391
 K55  C15  C16   aromatic  1.378  0.020  1.378
 K55  C15  F29   single    1.335  0.020  1.335
 K55  C16  C17   aromatic  1.390  0.020  1.390
 K55  C17  C18   aromatic  1.386  0.020  1.386
 K55  C17  C20   single    1.499  0.020  1.499
 K55  C18  C19   aromatic  1.387  0.020  1.387
 K55  C20  F30   single    1.340  0.020  1.340
 K55  C20  F31   single    1.334  0.020  1.334
 K55  C20  F32   single    1.338  0.020  1.338
 K55  C2   H2    single    0.970  0.020  1.090
 K55  C3   H3    single    0.970  0.020  1.090
 K55  C3   H3A   single    0.970  0.020  1.090
 K55  C4   H4    single    0.970  0.020  1.090
 K55  C4   H4A   single    0.970  0.020  1.090
 K55  C4   H4B   single    0.970  0.020  1.090
 K55  C5   H5    single    0.970  0.020  1.090
 K55  C5   H5A   single    0.970  0.020  1.090
 K55  C7   H7    single    0.930  0.020  1.080
 K55  C10  H10   single    0.930  0.020  1.080
 K55  C11  H11   single    0.930  0.020  1.080
 K55  C21  H21   single    0.970  0.020  1.090
 K55  C21  H21A  single    0.970  0.020  1.090
 K55  C22  H22   single    0.970  0.020  1.090
 K55  C22  H22A  single    0.970  0.020  1.090
 K55  C23  H23   single    0.970  0.020  1.090
 K55  C23  H23A  single    0.970  0.020  1.090
 K55  C24  H24   single    0.970  0.020  1.090
 K55  C24  H24A  single    0.970  0.020  1.090
 K55  C24  H24B  single    0.970  0.020  1.090
 K55  C12  H12   single    0.970  0.020  1.090
 K55  C12  H12A  single    0.970  0.020  1.090
 K55  N27  HN27  single    0.860  0.020  1.020
 K55  C16  H16   single    0.930  0.020  1.080
 K55  C18  H18   single    0.930  0.020  1.080
 K55  C19  H19   single    0.930  0.020  1.080

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
 K55  C2    C1   O26   116.09  3.000
 K55  C2    C1   O25   117.81  3.000
 K55  O26   C1   O25   126.09  3.000
 K55  H2    C2   C5    108.42  3.000
 K55  H2    C2   C3    108.27  3.000
 K55  C5    C2   C3    110.06  3.000
 K55  H2    C2   C1    108.79  3.000
 K55  C5    C2   C1    110.54  3.000
 K55  C3    C2   C1    110.70  3.000
 K55  H3A   C3   H3    106.13  3.000
 K55  H3A   C3   C4    109.00  3.000
 K55  H3    C3   C4    109.88  3.000
 K55  H3A   C3   C2    108.92  3.000
 K55  H3    C3   C2    108.81  3.000
 K55  C4    C3   C2    113.82  3.000
 K55  H4B   C4   H4A   107.38  3.000
 K55  H4B   C4   H4    107.53  3.000
 K55  H4A   C4   H4    107.53  3.000
 K55  H4B   C4   C3    111.20  3.000
 K55  H4A   C4   C3    111.92  3.000
 K55  H4    C4   C3    111.08  3.000
 K55  H5A   C5   H5    106.62  3.000
 K55  H5A   C5   C6    109.67  3.000
 K55  H5    C5   C6    109.52  3.000
 K55  H5A   C5   C2    108.82  3.000
 K55  H5    C5   C2    108.87  3.000
 K55  C6    C5   C2    113.12  3.000
 K55  C11   C6   C7    117.31  3.000
 K55  C11   C6   C5    121.92  3.000
 K55  C7    C6   C5    120.75  3.000
 K55  H7    C7   C8    118.27  3.000
 K55  H7    C7   C6    119.23  3.000
 K55  C8    C7   C6    122.50  3.000
 K55  C12   C8   C9    120.34  3.000
 K55  C12   C8   C7    120.67  3.000
 K55  C9    C8   C7    118.98  3.000
 K55  O33   C9   C10   124.53  3.000
 K55  O33   C9   C8    115.95  3.000
 K55  C10   C9   C8    119.52  3.000
 K55  H10   C10  C11   118.71  3.000
 K55  H10   C10  C9    121.35  3.000
 K55  C11   C10  C9    119.95  3.000
 K55  H11   C11  C10   118.82  3.000
 K55  H11   C11  C6    119.45  3.000
 K55  C10   C11  C6    121.73  3.000
 K55  C21   O33  C9    119.37  3.000
 K55  H21A  C21  H21   107.30  3.000
 K55  H21A  C21  C22   110.33  3.000
 K55  H21   C21  C22   110.31  3.000
 K55  H21A  C21  O33   110.19  3.000
 K55  H21   C21  O33   110.60  3.000
 K55  C22   C21  O33   108.11  3.000
 K55  H22A  C22  H22   106.76  3.000
 K55  H22A  C22  C23   109.64  3.000
 K55  H22   C22  C23   109.63  3.000
 K55  H22A  C22  C21   109.50  3.000
 K55  H22   C22  C21   109.26  3.000
 K55  C23   C22  C21   111.92  3.000
 K55  H23A  C23  H23   106.20  3.000
 K55  H23A  C23  C24   109.55  3.000
 K55  H23   C23  C24   109.55  3.000
 K55  H23A  C23  C22   109.47  3.000
 K55  H23   C23  C22   109.66  3.000
 K55  C24   C23  C22   112.23  3.000
 K55  H24B  C24  H24A  107.65  3.000
 K55  H24B  C24  H24   107.67  3.000
 K55  H24A  C24  H24   107.45  3.000
 K55  H24B  C24  C23   111.48  3.000
 K55  H24A  C24  C23   111.21  3.000
 K55  H24   C24  C23   111.18  3.000
 K55  H12A  C12  H12   107.17  3.000
 K55  H12A  C12  N27   108.13  3.000
 K55  H12   C12  N27   109.70  3.000
 K55  H12A  C12  C8    111.64  3.000
 K55  H12   C12  C8    109.32  3.000
 K55  N27   C12  C8    110.80  3.000
 K55  HN27  N27  C13   118.79  3.000
 K55  HN27  N27  C12   116.68  3.000
 K55  C13   N27  C12   124.33  3.000
 K55  C14   C13  O28   121.06  3.000
 K55  C14   C13  N27   114.16  3.000
 K55  O28   C13  N27   124.76  3.000
 K55  C19   C14  C15   117.42  3.000
 K55  C19   C14  C13   121.40  3.000
 K55  C15   C14  C13   121.09  3.000
 K55  F29   C15  C16   117.85  3.000
 K55  F29   C15  C14   119.64  3.000
 K55  C16   C15  C14   122.49  3.000
 K55  H16   C16  C17   122.05  3.000
 K55  H16   C16  C15   119.16  3.000
 K55  C17   C16  C15   118.79  3.000
 K55  C20   C17  C18   121.29  3.000
 K55  C20   C17  C16   118.30  3.000
 K55  C18   C17  C16   120.39  3.000
 K55  H18   C18  C19   119.11  3.000
 K55  H18   C18  C17   121.45  3.000
 K55  C19   C18  C17   119.43  3.000
 K55  H19   C19  C18   118.78  3.000
 K55  H19   C19  C14   119.75  3.000
 K55  C18   C19  C14   121.46  3.000
 K55  F32   C20  F31   107.30  3.000
 K55  F32   C20  F30   106.65  3.000
 K55  F31   C20  F30   107.15  3.000
 K55  F32   C20  C17   111.66  3.000
 K55  F31   C20  C17   112.48  3.000
 K55  F30   C20  C17   111.30  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
 K55  CONST_01  C9    C8   C7   C6      0.00   0.0  0
 K55  CONST_02  C9    C10  C11  C6      0.00   0.0  0
 K55  CONST_03  C10   C11  C6   C7      0.00   0.0  0
 K55  CONST_04  C10   C9   C8   C7      0.00   0.0  0
 K55  CONST_05  C11   C6   C7   C8      0.00   0.0  0
 K55  CONST_06  C11   C10  C9   C8      0.00   0.0  0
 K55  CONST_07  C17   C16  C15  C14     0.00   0.0  0
 K55  CONST_08  C17   C18  C19  C14     0.00   0.0  0
 K55  CONST_09  C18   C19  C14  C15     0.00   0.0  0
 K55  CONST_10  C18   C17  C16  C15     0.00   0.0  0
 K55  CONST_11  C19   C14  C15  C16     0.00   0.0  0
 K55  CONST_12  C19   C18  C17  C16     0.00   0.0  0
 K55  CONST_13  C8    C7   C6   C5    180.00   0.0  0
 K55  CONST_14  C10   C11  C6   C5    180.00   0.0  0
 K55  CONST_15  C12   C8   C7   C6    180.00   0.0  0
 K55  CONST_16  O33   C9   C8   C7    180.00   0.0  0
 K55  CONST_17  C12   C8   C9   C10   180.00   0.0  0
 K55  CONST_18  O33   C9   C10  C11   180.00   0.0  0
 K55  CONST_19  C16   C15  C14  C13   180.00   0.0  0
 K55  CONST_20  C18   C19  C14  C13   180.00   0.0  0
 K55  CONST_21  C20   C17  C16  C15   180.00   0.0  0
 K55  CONST_22  F29   C15  C16  C17   180.00   0.0  0
 K55  CONST_23  F29   C15  C14  C19   180.00   0.0  0
 K55  CONST_24  C20   C17  C18  C19   180.00   0.0  0
 K55  CONST_25  H10   C10  C11  C6    180.00   0.0  0
 K55  CONST_26  H11   C11  C6   C7    180.00   0.0  0
 K55  CONST_27  H7    C7   C8   C9    180.00   0.0  0
 K55  CONST_28  H16   C16  C15  C14   180.00   0.0  0
 K55  CONST_29  H18   C18  C19  C14   180.00   0.0  0
 K55  CONST_30  H19   C19  C14  C15   180.00   0.0  0
 K55  CONST_31  C14   C13  N27  C12   180.00   0.0  0
 K55  CONST_32  HN27  N27  C13  C14     0.00   0.0  0
 K55  CONST_33  O28   C13  N27  C12     0.00   0.0  0
 K55  Var_01    C7    C6   C5   C2     72.61  30.0  2
 K55  Var_02    N27   C12  C8   C7   -111.17  30.0  2
 K55  Var_03    C15   C14  C13  N27  -138.11  30.0  2
 K55  Var_04    F30   C20  C17  C16    70.09  30.0  2
 K55  Var_05    C13   N27  C12  C8   -132.55  30.0  3
 K55  Var_06    C22   C21  O33  C9    178.97  30.0  3
 K55  Var_07    C23   C22  C21  O33  -177.97  30.0  3
 K55  Var_08    C24   C23  C22  C21   179.58  30.0  3
 K55  Var_09    H4    C4   C3   C2    -57.30  30.0  3
 K55  Var_10    H24   C24  C23  C22   -58.96  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
 K55  chir_01  C2  C1  C3  C5  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
 K55  plan-1  C5    0.020
 K55  plan-1  C6    0.020
 K55  plan-1  C7    0.020
 K55  plan-1  C8    0.020
 K55  plan-1  C9    0.020
 K55  plan-1  C10   0.020
 K55  plan-1  C11   0.020
 K55  plan-1  O33   0.020
 K55  plan-1  C12   0.020
 K55  plan-1  H7    0.020
 K55  plan-1  H10   0.020
 K55  plan-1  H11   0.020
 K55  plan-2  C13   0.020
 K55  plan-2  C14   0.020
 K55  plan-2  C15   0.020
 K55  plan-2  C16   0.020
 K55  plan-2  C17   0.020
 K55  plan-2  C18   0.020
 K55  plan-2  C19   0.020
 K55  plan-2  C20   0.020
 K55  plan-2  F29   0.020
 K55  plan-2  H16   0.020
 K55  plan-2  H18   0.020
 K55  plan-2  H19   0.020
 K55  plan-3  C12   0.020
 K55  plan-3  N27   0.020
 K55  plan-3  C13   0.020
 K55  plan-3  O28   0.020
 K55  plan-3  C14   0.020
 K55  plan-3  HN27  0.020
 K55  plan-4  O25   0.020
 K55  plan-4  O26   0.020
 K55  plan-4  C1    0.020
 K55  plan-4  C2    0.020

