# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 04:49:07 2020
#   Inital geometry file: a 131 line input string
#   Ligand name: (2~{S})-2-[[(2~{S})-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]-3-phenyl-propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)Cc1ccc(cc1)[C@H](C)C(=O)N[C@@H](Cc2ccccc2)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
 BWX  BWX  '(2~{S})-2-[[(2~{S})-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]-3-phenyl-propanoic acid'  ligand  53  26  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_BWX
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
 BWX  O3   O  O     0  -0.426   0.6378   2.6929   0.1194
 BWX  C15  C  C     0   0.542   1.6021   2.3700   0.7602
 BWX  O2   O  OH1   0  -0.591   2.1479   3.1112   1.7138
 BWX  C14  C  CH1   0  -0.167   2.3784   1.0761   0.5607
 BWX  C16  C  CH2   0  -0.569   3.6828   1.3548  -0.2038
 BWX  C17  C  CR6   0   0.153   4.4950   0.1010  -0.3813
 BWX  C22  C  CR16  0  -0.300   5.2178  -0.4259   0.6872
 BWX  C21  C  CR16  0  -0.238   5.9440  -1.5986   0.5417
 BWX  C20  C  CR16  0  -0.269   5.9571  -2.2642  -0.6783
 BWX  C19  C  CR16  0  -0.237   5.2428  -1.7466  -1.7493
 BWX  C18  C  CR16  0  -0.325   4.5173  -0.5713  -1.5991
 BWX  N1   N  NH1   0  -0.630   1.5824   0.1123  -0.1425
 BWX  C13  C  C     0   0.591   0.5465  -0.5106   0.4449
 BWX  O1   O  O     0  -0.484   0.2348  -0.3026   1.6067
 BWX  C11  C  CH1   0  -0.487  -0.1719  -1.5362  -0.4208
 BWX  C12  C  CH3   0  -0.650   0.2470  -2.9368   0.0345
 BWX  C8   C  CR6   0   0.149  -1.6611  -1.2993  -0.3741
 BWX  C7   C  CR16  0  -0.287  -2.2815  -0.5980  -1.4027
 BWX  C6   C  CR16  0  -0.302  -3.6479  -0.3501  -1.3797
 BWX  C9   C  CR16  0  -0.291  -2.4509  -1.7453   0.6834
 BWX  C10  C  CR16  0  -0.297  -3.8152  -1.4992   0.7024
 BWX  C5   C  CR6   0   0.128  -4.4396  -0.7940  -0.3257
 BWX  C4   C  CH2   0  -0.493  -5.9150  -0.5143  -0.2734
 BWX  C1   C  CH1   0  -0.230  -6.2976   0.5926   0.7210
 BWX  C3   C  CH3   0  -0.649  -5.6967   1.9369   0.3278
 BWX  C2   C  CH3   0  -0.656  -7.8149   0.6935   0.8333
 BWX  H1   H  HOH1  0   0.485   1.6719   3.9508   1.8008
 BWX  H2   H  HCH1  0   0.296   2.6354   0.6802   1.5471
 BWX  H3   H  HCH2  0   0.276   3.4495   1.7946  -1.1772
 BWX  H4   H  HCH2  0   0.288   4.2566   2.0978   0.3516
 BWX  H5   H  HCR6  0   0.251   5.2145   0.0872   1.6424
 BWX  H6   H  HCR6  0   0.256   6.5050  -1.9918   1.3798
 BWX  H7   H  HCR6  0   0.256   6.5249  -3.1784  -0.7929
 BWX  H8   H  HCR6  0   0.255   5.2523  -2.2548  -2.7050
 BWX  H9   H  HCR6  0   0.252   3.9691  -0.1695  -2.4439
 BWX  H10  H  HNH1  0   0.405   1.7479  -0.0320  -1.1254
 BWX  H11  H  HCH1  0   0.271   0.1525  -1.4147  -1.4585
 BWX  H12  H  HCH3  0   0.248  -0.2757  -3.6956  -0.5467
 BWX  H13  H  HCH3  0   0.243   1.3181  -3.0808  -0.1098
 BWX  H14  H  HCH3  0   0.237   0.0283  -3.1034   1.0881
 BWX  H15  H  HCR6  0   0.246  -1.6924  -0.2423  -2.2405
 BWX  H16  H  HCR6  0   0.243  -4.1041   0.1913  -2.2002
 BWX  H17  H  HCR6  0   0.242  -2.0085  -2.3008   1.5001
 BWX  H18  H  HCR6  0   0.242  -4.4062  -1.8705   1.5322
 BWX  H19  H  HCH2  0   0.232  -6.2737  -0.2337  -1.2691
 BWX  H20  H  HCH2  0   0.240  -6.4457  -1.4302   0.0041
 BWX  H21  H  HCH1  0   0.221  -5.9016   0.3116   1.7038
 BWX  H22  H  HCH3  0   0.226  -5.9655   2.7107   1.0490
 BWX  H23  H  HCH3  0   0.229  -4.6080   1.8994   0.2741
 BWX  H24  H  HCH3  0   0.212  -6.0664   2.2536  -0.6508
 BWX  H25  H  HCH3  0   0.225  -8.2576  -0.2551   1.1425
 BWX  H26  H  HCH3  0   0.227  -8.1070   1.4514   1.5622
 BWX  H27  H  HCH3  0   0.214  -8.2602   0.9694  -0.1260

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
 BWX  C2   C1   single    1.525  0.020  1.525
 BWX  C3   C1   single    1.524  0.020  1.524
 BWX  C1   C4   single    1.536  0.020  1.536
 BWX  C4   C5   single    1.503  0.020  1.503
 BWX  C5   C10  aromatic  1.394  0.020  1.394
 BWX  C5   C6   aromatic  1.391  0.020  1.391
 BWX  C10  C9   aromatic  1.386  0.020  1.386
 BWX  C6   C7   aromatic  1.389  0.020  1.389
 BWX  C9   C8   aromatic  1.393  0.020  1.393
 BWX  C12  C11  single    1.531  0.020  1.531
 BWX  C7   C8   aromatic  1.391  0.020  1.391
 BWX  C8   C11  single    1.509  0.020  1.509
 BWX  C11  C13  single    1.522  0.020  1.522
 BWX  C13  O1   double    1.221  0.020  1.221
 BWX  C13  N1   single    1.344  0.020  1.344
 BWX  N1   C14  single    1.434  0.020  1.434
 BWX  O3   C15  double    1.202  0.020  1.202
 BWX  C15  O2   single    1.325  0.020  1.325
 BWX  C15  C14  single    1.522  0.020  1.522
 BWX  C14  C16  single    1.537  0.020  1.537
 BWX  C16  C17  single    1.504  0.020  1.504
 BWX  C22  C17  aromatic  1.393  0.020  1.393
 BWX  C22  C21  aromatic  1.387  0.020  1.387
 BWX  C17  C18  aromatic  1.391  0.020  1.391
 BWX  C21  C20  aromatic  1.390  0.020  1.390
 BWX  C18  C19  aromatic  1.389  0.020  1.389
 BWX  C20  C19  aromatic  1.387  0.020  1.387
 BWX  O2   H1   single    0.850  0.020  0.980
 BWX  C14  H2   single    0.970  0.020  1.090
 BWX  C16  H3   single    0.970  0.020  1.090
 BWX  C16  H4   single    0.970  0.020  1.090
 BWX  C22  H5   single    0.930  0.020  1.080
 BWX  C21  H6   single    0.930  0.020  1.080
 BWX  C20  H7   single    0.930  0.020  1.080
 BWX  C19  H8   single    0.930  0.020  1.080
 BWX  C18  H9   single    0.930  0.020  1.080
 BWX  N1   H10  single    0.860  0.020  1.020
 BWX  C11  H11  single    0.970  0.020  1.090
 BWX  C12  H12  single    0.970  0.020  1.090
 BWX  C12  H13  single    0.970  0.020  1.090
 BWX  C12  H14  single    0.970  0.020  1.090
 BWX  C7   H15  single    0.930  0.020  1.080
 BWX  C6   H16  single    0.930  0.020  1.080
 BWX  C9   H17  single    0.930  0.020  1.080
 BWX  C10  H18  single    0.930  0.020  1.080
 BWX  C4   H19  single    0.970  0.020  1.090
 BWX  C4   H20  single    0.970  0.020  1.090
 BWX  C1   H21  single    0.970  0.020  1.090
 BWX  C3   H22  single    0.970  0.020  1.090
 BWX  C3   H23  single    0.970  0.020  1.090
 BWX  C3   H24  single    0.970  0.020  1.090
 BWX  C2   H25  single    0.970  0.020  1.090
 BWX  C2   H26  single    0.970  0.020  1.090
 BWX  C2   H27  single    0.970  0.020  1.090

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
 BWX  C14  C15  O2   111.08  3.000
 BWX  C14  C15  O3   124.59  3.000
 BWX  O2   C15  O3   124.31  3.000
 BWX  H1   O2   C15  110.30  3.000
 BWX  H2   C14  N1   109.24  3.000
 BWX  H2   C14  C16  108.35  3.000
 BWX  N1   C14  C16  110.42  3.000
 BWX  H2   C14  C15  108.02  3.000
 BWX  C16  C14  C15  110.11  3.000
 BWX  N1   C14  C15  110.63  3.000
 BWX  H4   C16  H3   106.95  3.000
 BWX  H4   C16  C17  110.10  3.000
 BWX  H3   C16  C17  110.21  3.000
 BWX  H4   C16  C14  108.46  3.000
 BWX  H3   C16  C14  109.55  3.000
 BWX  C17  C16  C14  111.45  3.000
 BWX  C18  C17  C22  118.70  3.000
 BWX  C18  C17  C16  120.97  3.000
 BWX  C22  C17  C16  120.32  3.000
 BWX  H5   C22  C21  119.61  3.000
 BWX  H5   C22  C17  119.67  3.000
 BWX  C21  C22  C17  120.72  3.000
 BWX  H6   C21  C20  120.06  3.000
 BWX  H6   C21  C22  119.82  3.000
 BWX  C20  C21  C22  120.13  3.000
 BWX  H7   C20  C19  120.23  3.000
 BWX  H7   C20  C21  120.16  3.000
 BWX  C19  C20  C21  119.61  3.000
 BWX  H8   C19  C18  119.81  3.000
 BWX  H8   C19  C20  120.12  3.000
 BWX  C18  C19  C20  120.06  3.000
 BWX  H9   C18  C19  119.55  3.000
 BWX  H9   C18  C17  119.66  3.000
 BWX  C19  C18  C17  120.78  3.000
 BWX  H10  N1   C13  119.13  3.000
 BWX  H10  N1   C14  118.92  3.000
 BWX  C13  N1   C14  121.66  3.000
 BWX  C11  C13  O1   122.38  3.000
 BWX  O1   C13  N1   122.26  3.000
 BWX  C11  C13  N1   115.31  3.000
 BWX  H11  C11  C8   107.74  3.000
 BWX  H11  C11  C12  107.62  3.000
 BWX  C8   C11  C12  113.86  3.000
 BWX  H11  C11  C13  108.94  3.000
 BWX  C8   C11  C13  110.02  3.000
 BWX  C12  C11  C13  108.54  3.000
 BWX  H14  C12  H13  107.77  3.000
 BWX  H14  C12  H12  108.26  3.000
 BWX  H13  C12  H12  107.99  3.000
 BWX  H14  C12  C11  111.89  3.000
 BWX  H13  C12  C11  110.50  3.000
 BWX  H12  C12  C11  110.31  3.000
 BWX  C9   C8   C7   118.03  3.000
 BWX  C7   C8   C11  119.77  3.000
 BWX  C9   C8   C11  122.20  3.000
 BWX  H15  C7   C6   119.26  3.000
 BWX  H15  C7   C8   119.64  3.000
 BWX  C6   C7   C8   121.10  3.000
 BWX  H16  C6   C5   119.57  3.000
 BWX  H16  C6   C7   119.39  3.000
 BWX  C5   C6   C7   121.04  3.000
 BWX  H17  C9   C10  118.89  3.000
 BWX  H17  C9   C8   120.35  3.000
 BWX  C10  C9   C8   120.76  3.000
 BWX  H18  C10  C5   119.56  3.000
 BWX  H18  C10  C9   119.08  3.000
 BWX  C5   C10  C9   121.36  3.000
 BWX  C4   C5   C10  120.55  3.000
 BWX  C10  C5   C6   117.72  3.000
 BWX  C4   C5   C6   121.73  3.000
 BWX  H20  C4   H19  106.63  3.000
 BWX  H20  C4   C1   108.55  3.000
 BWX  H19  C4   C1   108.81  3.000
 BWX  H20  C4   C5   109.22  3.000
 BWX  H19  C4   C5   109.74  3.000
 BWX  C1   C4   C5   113.65  3.000
 BWX  H21  C1   C2   108.08  3.000
 BWX  H21  C1   C3   108.36  3.000
 BWX  C2   C1   C3   110.67  3.000
 BWX  H21  C1   C4   107.80  3.000
 BWX  C3   C1   C4   111.74  3.000
 BWX  C2   C1   C4   110.07  3.000
 BWX  H24  C3   H23  107.66  3.000
 BWX  H24  C3   H22  107.63  3.000
 BWX  H23  C3   H22  107.63  3.000
 BWX  H24  C3   C1   110.68  3.000
 BWX  H23  C3   C1   112.08  3.000
 BWX  H22  C3   C1   110.96  3.000
 BWX  H27  C2   H26  107.57  3.000
 BWX  H27  C2   H25  107.62  3.000
 BWX  H26  C2   H25  107.81  3.000
 BWX  H27  C2   C1   110.94  3.000
 BWX  H26  C2   C1   111.19  3.000
 BWX  H25  C2   C1   111.53  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
 BWX  CONST_01  C20  C21  C22  C17     0.00   0.0  0
 BWX  CONST_02  C20  C19  C18  C17     0.00   0.0  0
 BWX  CONST_03  C19  C18  C17  C22     0.00   0.0  0
 BWX  CONST_04  C19  C20  C21  C22     0.00   0.0  0
 BWX  CONST_05  C18  C17  C22  C21     0.00   0.0  0
 BWX  CONST_06  C18  C19  C20  C21     0.00   0.0  0
 BWX  CONST_07  C5   C10  C9   C8      0.00   0.0  0
 BWX  CONST_08  C5   C6   C7   C8      0.00   0.0  0
 BWX  CONST_09  C10  C5   C6   C7      0.00   0.0  0
 BWX  CONST_10  C10  C9   C8   C7      0.00   0.0  0
 BWX  CONST_11  C9   C10  C5   C6      0.00   0.0  0
 BWX  CONST_12  C9   C8   C7   C6      0.00   0.0  0
 BWX  CONST_13  C21  C22  C17  C16   180.00   0.0  0
 BWX  CONST_14  C19  C18  C17  C16   180.00   0.0  0
 BWX  CONST_15  C10  C9   C8   C11   180.00   0.0  0
 BWX  CONST_16  C6   C7   C8   C11   180.00   0.0  0
 BWX  CONST_17  C4   C5   C6   C7    180.00   0.0  0
 BWX  CONST_18  C4   C5   C10  C9    180.00   0.0  0
 BWX  CONST_19  H6   C21  C22  C17   180.00   0.0  0
 BWX  CONST_20  H8   C19  C18  C17   180.00   0.0  0
 BWX  CONST_21  H9   C18  C17  C22   180.00   0.0  0
 BWX  CONST_22  H7   C20  C21  C22   180.00   0.0  0
 BWX  CONST_23  H5   C22  C21  C20   180.00   0.0  0
 BWX  CONST_24  H18  C10  C9   C8    180.00   0.0  0
 BWX  CONST_25  H16  C6   C7   C8    180.00   0.0  0
 BWX  CONST_26  H17  C9   C8   C7    180.00   0.0  0
 BWX  CONST_27  H15  C7   C8   C9    180.00   0.0  0
 BWX  CONST_28  C11  C13  N1   C14   180.00   0.0  0
 BWX  CONST_29  O1   C13  N1   C14     0.00   0.0  0
 BWX  CONST_30  H10  N1   C13  O1    180.00   0.0  0
 BWX  CONST_31  H1   O2   C15  O3      0.00   0.0  0
 BWX  Var_01    C22  C17  C16  C14   -76.00  30.0  2
 BWX  Var_02    C1   C4   C5   C6   -104.21  30.0  2
 BWX  Var_03    C2   C1   C4   C5   -173.18  30.0  2
 BWX  Var_04    H25  C2   C1   C4     57.64  30.0  3
 BWX  Var_05    H22  C3   C1   C4   -179.27  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
 BWX  chir_01  C14  N1   C15  C16  positiv
 BWX  chir_02  C11  C13  C8   C12  positiv

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
 BWX  plan-1  C16  0.020
 BWX  plan-1  C17  0.020
 BWX  plan-1  C22  0.020
 BWX  plan-1  C21  0.020
 BWX  plan-1  C20  0.020
 BWX  plan-1  C19  0.020
 BWX  plan-1  C18  0.020
 BWX  plan-1  H5   0.020
 BWX  plan-1  H6   0.020
 BWX  plan-1  H7   0.020
 BWX  plan-1  H8   0.020
 BWX  plan-1  H9   0.020
 BWX  plan-2  C11  0.020
 BWX  plan-2  C8   0.020
 BWX  plan-2  C7   0.020
 BWX  plan-2  C6   0.020
 BWX  plan-2  C9   0.020
 BWX  plan-2  C10  0.020
 BWX  plan-2  C5   0.020
 BWX  plan-2  C4   0.020
 BWX  plan-2  H15  0.020
 BWX  plan-2  H16  0.020
 BWX  plan-2  H17  0.020
 BWX  plan-2  H18  0.020
 BWX  plan-3  C14  0.020
 BWX  plan-3  N1   0.020
 BWX  plan-3  C13  0.020
 BWX  plan-3  O1   0.020
 BWX  plan-3  C11  0.020
 BWX  plan-3  H10  0.020
 BWX  plan-4  O3   0.020
 BWX  plan-4  C15  0.020
 BWX  plan-4  O2   0.020
 BWX  plan-4  C14  0.020
 BWX  plan-4  H1   0.020

