# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 12:54:18 2020
#   Inital geometry file: a 133 line input string
#   Ligand name: (2S)-2-[4-methoxy-3-({[4-(trifluoromethyl)benzoyl]amino}methyl)benzyl]pentanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC[C@@H](Cc1ccc(OC)c(CNC(=O)c2ccc(cc2)C(F)(F)F)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
 J35  J35  '(2S)-2-[4-methoxy-3-({[4-(trifluoromethyl)benzoyl]amino}methyl)benzyl]pentanoic acid'  ligand  53  30  .  2021-08-12  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_J35
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
 J35  O2   O  OC    -1  -0.619   6.2792   0.8998  -1.1627
 J35  C19  C  C      0   0.425   6.2088   0.4424  -0.0045
 J35  O3   O  O      0  -0.619   6.6244   0.9991   1.0344
 J35  C20  C  CH1    0  -0.321   5.5699  -0.9470   0.1776
 J35  C21  C  CH2    0  -0.402   6.6065  -1.9604   0.6630
 J35  C18  C  CH2    0  -0.424   7.7877  -2.1555  -0.2810
 J35  C22  C  CH3    0  -0.662   8.7429  -3.2388   0.2014
 J35  C17  C  CH2    0  -0.487   4.3959  -0.8839   1.1619
 J35  C15  C  CR6    0   0.132   3.2944   0.0302   0.7069
 J35  C14  C  CR16   0  -0.304   3.1862   1.3353   1.1632
 J35  C13  C  CR16   0  -0.370   2.1741   2.1816   0.7200
 J35  C11  C  CR6    0   0.346   1.2448   1.7285  -0.2092
 J35  O4   O  O2     0  -0.460   0.2340   2.4720  -0.6996
 J35  C8   C  CH3    0  -0.433   0.0850   3.7997  -0.2439
 J35  C12  C  CR16   0  -0.362   2.3515  -0.4023  -0.2260
 J35  C10  C  CR6    0   0.013   1.3361   0.4152  -0.6947
 J35  C9   C  CH2    0  -0.343   0.3452  -0.1007  -1.7012
 J35  N1   N  NH1    0  -0.637  -0.9811  -0.2320  -1.1344
 J35  C4   C  C      0   0.548  -2.0888   0.2855  -1.6826
 J35  O1   O  O      0  -0.487  -2.1030   0.9166  -2.7297
 J35  C1   C  CR6    0  -0.031  -3.3636   0.0365  -0.9317
 J35  C3   C  CR16   0  -0.279  -3.5532  -1.0724  -0.1144
 J35  C5   C  CR16   0  -0.265  -4.7653  -1.2794   0.5279
 J35  C2   C  CR16   0  -0.257  -4.4142   0.9341  -1.1076
 J35  C7   C  CR16   0  -0.256  -5.6205   0.7404  -0.4605
 J35  C6   C  CR6    0  -0.195  -5.7983  -0.3694   0.3604
 J35  C16  C  CT     0   1.053  -7.1290  -0.5795   1.0131
 J35  F1   F  F      0  -0.311  -7.5759   0.5379   1.6008
 J35  F3   F  F      0  -0.313  -8.0610  -0.9390   0.1178
 J35  F2   F  F      0  -0.301  -7.1002  -1.5313   1.9493
 J35  H2   H  HCH1   0   0.194   5.1840  -1.2832  -0.7923
 J35  H3   H  HCH2   0   0.202   6.9759  -1.6497   1.6462
 J35  H4   H  HCH2   0   0.204   6.1139  -2.9282   0.8155
 J35  H5   H  HCH2   0   0.206   7.4178  -2.4118  -1.2787
 J35  H6   H  HCH2   0   0.215   8.3345  -1.2151  -0.3911
 J35  H7   H  HCH3   0   0.214   9.1614  -2.9900   1.1787
 J35  H8   H  HCH3   0   0.214   8.2325  -4.1990   0.2992
 J35  H9   H  HCH3   0   0.224   9.5768  -3.3763  -0.4882
 J35  H10  H  HCH2   0   0.225   3.9955  -1.8938   1.2971
 J35  H11  H  HCH2   0   0.225   4.7664  -0.5629   2.1378
 J35  H12  H  HCR6   0   0.243   3.9082   1.7131   1.8767
 J35  H13  H  HCR6   0   0.273   2.1309   3.1903   1.1082
 J35  H14  H  HCH3   0   0.225  -0.0922   3.8459   0.8340
 J35  H15  H  HCH3   0   0.226   0.9555   4.4171  -0.4824
 J35  H16  H  HCH3   0   0.257  -0.7821   4.2063  -0.7585
 J35  H17  H  HCR6   0   0.239   2.4092  -1.4193  -0.6018
 J35  H18  H  HCH2   0   0.265   0.2794   0.5600  -2.5642
 J35  H19  H  HCH2   0   0.263   0.6814  -1.0736  -2.0682
 J35  H20  H  HNH1   0   0.406  -1.0410  -0.6780  -0.2333
 J35  H21  H  HCR6   0   0.271  -2.7727  -1.8100   0.0202
 J35  H22  H  HCR6   0   0.278  -4.8838  -2.1561   1.1488
 J35  H23  H  HCR6   0   0.271  -4.2887   1.7936  -1.7513
 J35  H24  H  HCR6   0   0.280  -6.4170   1.4585  -0.6069

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
 J35  O3   C19  deloc     1.250  0.020  1.250
 J35  O2   C19  deloc     1.247  0.020  1.247
 J35  C19  C20  single    1.540  0.020  1.540
 J35  C20  C21  single    1.529  0.020  1.529
 J35  C20  C17  single    1.533  0.020  1.533
 J35  C22  C18  single    1.523  0.020  1.523
 J35  C18  C21  single    1.525  0.020  1.525
 J35  C17  C15  single    1.502  0.020  1.502
 J35  C14  C15  aromatic  1.387  0.020  1.387
 J35  C14  C13  aromatic  1.392  0.020  1.392
 J35  C15  C12  aromatic  1.395  0.020  1.395
 J35  C13  C11  aromatic  1.390  0.020  1.390
 J35  C12  C10  aromatic  1.385  0.020  1.385
 J35  C11  C10  aromatic  1.403  0.020  1.403
 J35  C11  O4   single    1.347  0.020  1.347
 J35  C10  C9   single    1.504  0.020  1.504
 J35  C8   O4   single    1.412  0.020  1.412
 J35  C9   N1   single    1.448  0.020  1.448
 J35  N1   C4   single    1.340  0.020  1.340
 J35  C4   O1   double    1.223  0.020  1.223
 J35  C4   C1   single    1.500  0.020  1.500
 J35  C3   C1   aromatic  1.391  0.020  1.391
 J35  C3   C5   aromatic  1.387  0.020  1.387
 J35  C1   C2   aromatic  1.393  0.020  1.393
 J35  C5   C6   aromatic  1.387  0.020  1.387
 J35  F2   C16  single    1.335  0.020  1.335
 J35  C2   C7   aromatic  1.383  0.020  1.383
 J35  C6   C7   aromatic  1.392  0.020  1.392
 J35  C6   C16  single    1.497  0.020  1.497
 J35  C16  F1   single    1.339  0.020  1.339
 J35  C16  F3   single    1.341  0.020  1.341
 J35  C20  H2   single    0.970  0.020  1.090
 J35  C21  H3   single    0.970  0.020  1.090
 J35  C21  H4   single    0.970  0.020  1.090
 J35  C18  H5   single    0.970  0.020  1.090
 J35  C18  H6   single    0.970  0.020  1.090
 J35  C22  H7   single    0.970  0.020  1.090
 J35  C22  H8   single    0.970  0.020  1.090
 J35  C22  H9   single    0.970  0.020  1.090
 J35  C17  H10  single    0.970  0.020  1.090
 J35  C17  H11  single    0.970  0.020  1.090
 J35  C14  H12  single    0.930  0.020  1.080
 J35  C13  H13  single    0.930  0.020  1.080
 J35  C8   H14  single    0.970  0.020  1.090
 J35  C8   H15  single    0.970  0.020  1.090
 J35  C8   H16  single    0.970  0.020  1.090
 J35  C12  H17  single    0.930  0.020  1.080
 J35  C9   H18  single    0.970  0.020  1.090
 J35  C9   H19  single    0.970  0.020  1.090
 J35  N1   H20  single    0.860  0.020  1.020
 J35  C3   H21  single    0.930  0.020  1.080
 J35  C5   H22  single    0.930  0.020  1.080
 J35  C2   H23  single    0.930  0.020  1.080
 J35  C7   H24  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
 J35  C20  C19  O3   116.20  3.000
 J35  C20  C19  O2   117.65  3.000
 J35  O3   C19  O2   126.14  3.000
 J35  H2   C20  C17  108.11  3.000
 J35  H2   C20  C21  108.43  3.000
 J35  C17  C20  C21  110.04  3.000
 J35  H2   C20  C19  108.54  3.000
 J35  C17  C20  C19  110.88  3.000
 J35  C21  C20  C19  110.75  3.000
 J35  H4   C21  H3   106.08  3.000
 J35  H4   C21  C18  108.73  3.000
 J35  H3   C21  C18  109.31  3.000
 J35  H4   C21  C20  108.95  3.000
 J35  H3   C21  C20  109.01  3.000
 J35  C18  C21  C20  114.43  3.000
 J35  H6   C18  H5   106.18  3.000
 J35  H6   C18  C22  109.27  3.000
 J35  H5   C18  C22  109.52  3.000
 J35  H6   C18  C21  109.86  3.000
 J35  H5   C18  C21  109.42  3.000
 J35  C22  C18  C21  112.39  3.000
 J35  H9   C22  H8   107.65  3.000
 J35  H9   C22  H7   107.55  3.000
 J35  H8   C22  H7   107.42  3.000
 J35  H9   C22  C18  111.65  3.000
 J35  H8   C22  C18  111.15  3.000
 J35  H7   C22  C18  111.21  3.000
 J35  H11  C17  H10  106.55  3.000
 J35  H11  C17  C15  109.92  3.000
 J35  H10  C17  C15  109.31  3.000
 J35  H11  C17  C20  109.02  3.000
 J35  H10  C17  C20  108.74  3.000
 J35  C15  C17  C20  113.09  3.000
 J35  C12  C15  C14  117.32  3.000
 J35  C12  C15  C17  120.63  3.000
 J35  C14  C15  C17  122.02  3.000
 J35  H12  C14  C13  118.85  3.000
 J35  H12  C14  C15  119.54  3.000
 J35  C13  C14  C15  121.61  3.000
 J35  H13  C13  C11  121.14  3.000
 J35  H13  C13  C14  118.80  3.000
 J35  C11  C13  C14  120.06  3.000
 J35  C10  C11  O4   116.07  3.000
 J35  O4   C11  C13  124.40  3.000
 J35  C10  C11  C13  119.53  3.000
 J35  C8   O4   C11  118.74  3.000
 J35  H16  C8   H15  108.69  3.000
 J35  H16  C8   H14  108.75  3.000
 J35  H15  C8   H14  108.67  3.000
 J35  H16  C8   O4   106.45  3.000
 J35  H15  C8   O4   112.13  3.000
 J35  H14  C8   O4   112.03  3.000
 J35  H17  C12  C10  118.33  3.000
 J35  H17  C12  C15  119.07  3.000
 J35  C10  C12  C15  122.59  3.000
 J35  C9   C10  C12  120.47  3.000
 J35  C9   C10  C11  120.66  3.000
 J35  C12  C10  C11  118.88  3.000
 J35  H19  C9   H18  107.02  3.000
 J35  H19  C9   N1   109.42  3.000
 J35  H18  C9   N1   108.05  3.000
 J35  H19  C9   C10  109.12  3.000
 J35  H18  C9   C10  111.23  3.000
 J35  N1   C9   C10  111.87  3.000
 J35  H20  N1   C4   119.20  3.000
 J35  H20  N1   C9   116.41  3.000
 J35  C4   N1   C9   124.19  3.000
 J35  C1   C4   O1   120.29  3.000
 J35  C1   C4   N1   115.70  3.000
 J35  O1   C4   N1   124.01  3.000
 J35  C2   C1   C3   119.03  3.000
 J35  C2   C1   C4   118.09  3.000
 J35  C3   C1   C4   122.84  3.000
 J35  H21  C3   C5   118.09  3.000
 J35  H21  C3   C1   121.21  3.000
 J35  C5   C3   C1   120.67  3.000
 J35  H22  C5   C6   121.33  3.000
 J35  H22  C5   C3   118.87  3.000
 J35  C6   C5   C3   119.81  3.000
 J35  H23  C2   C7   119.43  3.000
 J35  H23  C2   C1   119.99  3.000
 J35  C7   C2   C1   120.58  3.000
 J35  H24  C7   C6   120.99  3.000
 J35  H24  C7   C2   119.07  3.000
 J35  C6   C7   C2   119.95  3.000
 J35  C16  C6   C7   118.86  3.000
 J35  C16  C6   C5   121.16  3.000
 J35  C7   C6   C5   119.95  3.000
 J35  F2   C16  F3   106.97  3.000
 J35  F3   C16  F1   106.53  3.000
 J35  F2   C16  F1   107.11  3.000
 J35  F3   C16  C6   111.36  3.000
 J35  F1   C16  C6   111.77  3.000
 J35  F2   C16  C6   112.74  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
 J35  CONST_01  C11  C13  C14  C15     0.00   0.0  0
 J35  CONST_02  C11  C10  C12  C15     0.00   0.0  0
 J35  CONST_03  C10  C12  C15  C14     0.00   0.0  0
 J35  CONST_04  C10  C11  C13  C14     0.00   0.0  0
 J35  CONST_05  C12  C15  C14  C13     0.00   0.0  0
 J35  CONST_06  C12  C10  C11  C13     0.00   0.0  0
 J35  CONST_07  C6   C5   C3   C1      0.00   0.0  0
 J35  CONST_08  C6   C7   C2   C1      0.00   0.0  0
 J35  CONST_09  C7   C2   C1   C3      0.00   0.0  0
 J35  CONST_10  C7   C6   C5   C3      0.00   0.0  0
 J35  CONST_11  C2   C1   C3   C5      0.00   0.0  0
 J35  CONST_12  C2   C7   C6   C5      0.00   0.0  0
 J35  CONST_13  C13  C14  C15  C17   180.00   0.0  0
 J35  CONST_14  C10  C12  C15  C17   180.00   0.0  0
 J35  CONST_15  C9   C10  C12  C15   180.00   0.0  0
 J35  CONST_16  O4   C11  C13  C14   180.00   0.0  0
 J35  CONST_17  C9   C10  C11  C13   180.00   0.0  0
 J35  CONST_18  C12  C10  C11  O4    180.00   0.0  0
 J35  CONST_19  C5   C3   C1   C4    180.00   0.0  0
 J35  CONST_20  C7   C2   C1   C4    180.00   0.0  0
 J35  CONST_21  C16  C6   C5   C3    180.00   0.0  0
 J35  CONST_22  C16  C6   C7   C2    180.00   0.0  0
 J35  CONST_23  H13  C13  C14  C15   180.00   0.0  0
 J35  CONST_24  H17  C12  C15  C14   180.00   0.0  0
 J35  CONST_25  H12  C14  C13  C11   180.00   0.0  0
 J35  CONST_26  H22  C5   C3   C1    180.00   0.0  0
 J35  CONST_27  H24  C7   C2   C1    180.00   0.0  0
 J35  CONST_28  H23  C2   C1   C3    180.00   0.0  0
 J35  CONST_29  H21  C3   C1   C2    180.00   0.0  0
 J35  CONST_30  C1   C4   N1   C9    180.00   0.0  0
 J35  CONST_31  H20  N1   C4   C1      0.00   0.0  0
 J35  CONST_32  O1   C4   N1   C9      0.00   0.0  0
 J35  Var_01    C14  C15  C17  C20   -97.50  30.0  2
 J35  Var_02    N1   C9   C10  C11   -67.92  30.0  2
 J35  Var_03    C10  C11  O4   C8    179.65  30.0  1
 J35  Var_04    C3   C1   C4   N1    -27.60  30.0  2
 J35  Var_05    F2   C16  C6   C5     13.19  30.0  2
 J35  Var_06    C4   N1   C9   C10   128.39  30.0  3
 J35  Var_07    H14  C8   O4   C11   -60.98  30.0  3
 J35  Var_08    C22  C18  C21  C20  -176.22  30.0  1
 J35  Var_09    H7   C22  C18  C21   -60.52  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
 J35  chir_01  C20  C19  C21  C17  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
 J35  plan-1  C17  0.020
 J35  plan-1  C15  0.020
 J35  plan-1  C14  0.020
 J35  plan-1  C13  0.020
 J35  plan-1  C11  0.020
 J35  plan-1  O4   0.020
 J35  plan-1  C12  0.020
 J35  plan-1  C10  0.020
 J35  plan-1  C9   0.020
 J35  plan-1  H12  0.020
 J35  plan-1  H13  0.020
 J35  plan-1  H17  0.020
 J35  plan-2  C4   0.020
 J35  plan-2  C1   0.020
 J35  plan-2  C3   0.020
 J35  plan-2  C5   0.020
 J35  plan-2  C2   0.020
 J35  plan-2  C7   0.020
 J35  plan-2  C6   0.020
 J35  plan-2  C16  0.020
 J35  plan-2  H21  0.020
 J35  plan-2  H22  0.020
 J35  plan-2  H23  0.020
 J35  plan-2  H24  0.020
 J35  plan-3  C9   0.020
 J35  plan-3  N1   0.020
 J35  plan-3  C4   0.020
 J35  plan-3  O1   0.020
 J35  plan-3  C1   0.020
 J35  plan-3  H20  0.020
 J35  plan-4  O2   0.020
 J35  plan-4  C19  0.020
 J35  plan-4  O3   0.020
 J35  plan-4  C20  0.020

