# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 09:28:26 2020
#   Inital geometry file: a 116 line input string
#   Ligand name: N~2~-(2,3-dichlorophenyl)-N-[2-(pyridin-4-yl)-1,3-benzoxazol-5-yl]-L-alaninamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](Nc1cccc(Cl)c1Cl)C(=O)Nc2ccc3oc(nc3c2)c4ccncc4
#
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
 Q67  Q67  N~2~-(2,3-dichlorophenyl)-N-[2-(pyridin-4-yl)-1,3-benzoxazol-5-yl]-L-alaninamide  ligand  45  29  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_Q67
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
 Q67  O13  O   O     0  -0.457  -1.2644  -1.2195   0.8339
 Q67  C12  C   C     0   0.558  -1.1519  -0.0162   0.6947
 Q67  C10  C   CH1   0  -0.242  -2.3667   0.9084   0.6621
 Q67  C11  C   CH3   0  -0.657  -2.5548   1.5385   2.0481
 Q67  N1   N   NH1   0  -0.699  -3.4979   0.1302   0.2303
 Q67  C4   C   CR6   0   0.484  -4.6958   0.6853  -0.1061
 Q67  C3   C   CR16  0  -0.356  -4.8442   2.0555  -0.3679
 Q67  C2   C   CR16  0  -0.247  -6.0653   2.5834  -0.7440
 Q67  C5   C   CR6   0  -0.118  -5.8434  -0.1205  -0.2410
 Q67  CL2  CL  CL    0  -0.100  -5.7143  -1.8167   0.0653
 Q67  C6   C   CR6   0   0.004  -7.0614   0.4285  -0.6167
 Q67  CL1  CL  CL    0  -0.102  -8.4497  -0.5851  -0.7670
 Q67  C1   C   CR16  0  -0.269  -7.1900   1.7842  -0.8728
 Q67  N2   N   NH1   0  -0.747   0.0255   0.6425   0.6065
 Q67  C15  C   CR6   0   0.380   1.3249   0.1128   0.6392
 Q67  C20  C   CR16  0  -0.436   2.3210   0.8595   0.0183
 Q67  C19  C   CR56  0   0.191   3.6174   0.3696   0.0718
 Q67  N3   N   N     0  -0.446   4.7988   0.8701  -0.4343
 Q67  C22  C   CR5   0   0.539   5.6887   0.0036  -0.0943
 Q67  O21  O   O     0  -0.450   5.2224  -1.0529   0.6026
 Q67  C18  C   CR56  0   0.352   3.8902  -0.8298   0.7167
 Q67  C17  C   CR16  0  -0.335   2.9236  -1.5879   1.3409
 Q67  C16  C   CR16  0  -0.308   1.6288  -1.0934   1.2973
 Q67  C24  C   CR6   0   0.048   7.1151   0.0568  -0.3804
 Q67  C29  C   CR16  0  -0.350   7.6322   1.1245  -1.1091
 Q67  C28  C   CR16  0  -0.052   8.9922   1.1525  -1.3643
 Q67  N4   N   N     0  -0.397   9.8368   0.2137  -0.9508
 Q67  C26  C   CR16  0  -0.052   9.3371  -0.8012  -0.2575
 Q67  C25  C   CR16  0  -0.357   7.9924  -0.9314   0.0551
 Q67  H1   H   HCH1  0   0.282  -2.1759   1.6977  -0.0701
 Q67  H2   H   HCH3  0   0.243  -2.6759   0.7659   2.8078
 Q67  H3   H   HCH3  0   0.245  -1.7030   2.1616   2.3197
 Q67  H4   H   HCH3  0   0.254  -3.4426   2.1702   2.0604
 Q67  H5   H   HNH1  0   0.382  -3.5056  -0.8228   0.5606
 Q67  H6   H   HCR6  0   0.283  -3.9951   2.7186  -0.2805
 Q67  H7   H   HCR6  0   0.270  -6.1424   3.6448  -0.9378
 Q67  H8   H   HCR6  0   0.279  -8.1441   2.1985  -1.1646
 Q67  H9   H   HNH1  0   0.423  -0.0281   1.6289   0.3995
 Q67  H10  H   HCR6  0   0.284   2.0947   1.7894  -0.4879
 Q67  H11  H   HCR6  0   0.285   3.1482  -2.5148   1.8498
 Q67  H12  H   HCR6  0   0.287   0.8513  -1.6518   1.7924
 Q67  H13  H   HCR6  0   0.279   6.9934   1.9174  -1.4718
 Q67  H14  H   HCR6  0   0.274   9.4166   1.9740  -1.9296
 Q67  H15  H   HCR6  0   0.274  10.0395  -1.5581   0.0717
 Q67  H16  H   HCR6  0   0.279   7.6584  -1.7884   0.6229

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
 Q67  CL2  C5   single    1.728  0.020  1.728
 Q67  C11  C10  single    1.534  0.020  1.534
 Q67  N1   C10  single    1.439  0.020  1.439
 Q67  N1   C4   single    1.362  0.020  1.362
 Q67  CL1  C6   single    1.726  0.020  1.726
 Q67  C5   C4   aromatic  1.409  0.020  1.409
 Q67  C5   C6   aromatic  1.388  0.020  1.388
 Q67  C10  C12  single    1.527  0.020  1.527
 Q67  C4   C3   aromatic  1.403  0.020  1.403
 Q67  C6   C1   aromatic  1.386  0.020  1.386
 Q67  C3   C2   aromatic  1.382  0.020  1.382
 Q67  C1   C2   aromatic  1.386  0.020  1.386
 Q67  C12  O13  double    1.217  0.020  1.217
 Q67  C12  N2   single    1.352  0.020  1.352
 Q67  N2   C15  single    1.404  0.020  1.404
 Q67  C15  C20  aromatic  1.391  0.020  1.391
 Q67  C15  C16  aromatic  1.407  0.020  1.407
 Q67  C20  C19  aromatic  1.387  0.020  1.387
 Q67  C16  C17  aromatic  1.387  0.020  1.387
 Q67  C19  C18  aromatic  1.389  0.020  1.389
 Q67  C19  N3   aromatic  1.379  0.020  1.379
 Q67  C17  C18  aromatic  1.378  0.020  1.378
 Q67  C18  O21  aromatic  1.356  0.020  1.356
 Q67  N3   C22  aromatic  1.288  0.020  1.288
 Q67  O21  C22  aromatic  1.349  0.020  1.349
 Q67  C22  C24  single    1.456  0.020  1.456
 Q67  C29  C24  aromatic  1.392  0.020  1.392
 Q67  C29  C28  aromatic  1.384  0.020  1.384
 Q67  C24  C25  aromatic  1.391  0.020  1.391
 Q67  C28  N4   aromatic  1.329  0.020  1.329
 Q67  C25  C26  aromatic  1.387  0.020  1.387
 Q67  N4   C26  aromatic  1.327  0.020  1.327
 Q67  C10  H1   single    0.970  0.020  1.090
 Q67  C11  H2   single    0.970  0.020  1.090
 Q67  C11  H3   single    0.970  0.020  1.090
 Q67  C11  H4   single    0.970  0.020  1.090
 Q67  N1   H5   single    0.890  0.020  1.040
 Q67  C3   H6   single    0.930  0.020  1.080
 Q67  C2   H7   single    0.930  0.020  1.080
 Q67  C1   H8   single    0.930  0.020  1.080
 Q67  N2   H9   single    0.860  0.020  1.020
 Q67  C20  H10  single    0.930  0.020  1.080
 Q67  C17  H11  single    0.930  0.020  1.080
 Q67  C16  H12  single    0.930  0.020  1.080
 Q67  C29  H13  single    0.930  0.020  1.080
 Q67  C28  H14  single    0.930  0.020  1.080
 Q67  C26  H15  single    0.930  0.020  1.080
 Q67  C25  H16  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
 Q67  N2   C12  C10  113.36  3.000
 Q67  N2   C12  O13  124.74  3.000
 Q67  C10  C12  O13  121.86  3.000
 Q67  H1   C10  N1   109.06  3.000
 Q67  H1   C10  C11  109.26  3.000
 Q67  N1   C10  C11  113.38  3.000
 Q67  H1   C10  C12  108.21  3.000
 Q67  N1   C10  C12  107.72  3.000
 Q67  C11  C10  C12  109.09  3.000
 Q67  H4   C11  H3   107.61  3.000
 Q67  H4   C11  H2   108.20  3.000
 Q67  H3   C11  H2   108.57  3.000
 Q67  H4   C11  C10  110.38  3.000
 Q67  H3   C11  C10  111.36  3.000
 Q67  H2   C11  C10  110.61  3.000
 Q67  H5   N1   C4   117.33  3.000
 Q67  H5   N1   C10  114.74  3.000
 Q67  C4   N1   C10  123.01  3.000
 Q67  C5   C4   C3   117.04  3.000
 Q67  C3   C4   N1   122.48  3.000
 Q67  C5   C4   N1   120.46  3.000
 Q67  H6   C3   C2   118.79  3.000
 Q67  H6   C3   C4   120.07  3.000
 Q67  C2   C3   C4   121.14  3.000
 Q67  H7   C2   C1   119.43  3.000
 Q67  H7   C2   C3   119.11  3.000
 Q67  C1   C2   C3   121.46  3.000
 Q67  C6   C5   CL2  120.11  3.000
 Q67  C6   C5   C4   120.97  3.000
 Q67  CL2  C5   C4   118.91  3.000
 Q67  C1   C6   CL1  118.94  3.000
 Q67  C1   C6   C5   121.23  3.000
 Q67  CL1  C6   C5   119.82  3.000
 Q67  H8   C1   C6   120.47  3.000
 Q67  H8   C1   C2   121.38  3.000
 Q67  C6   C1   C2   118.15  3.000
 Q67  H9   N2   C15  115.02  3.000
 Q67  H9   N2   C12  116.31  3.000
 Q67  C15  N2   C12  128.37  3.000
 Q67  C16  C15  C20  120.94  3.000
 Q67  C16  C15  N2   122.30  3.000
 Q67  C20  C15  N2   116.74  3.000
 Q67  H10  C20  C19  121.11  3.000
 Q67  H10  C20  C15  121.33  3.000
 Q67  C19  C20  C15  117.55  3.000
 Q67  C18  C19  N3   108.40  3.000
 Q67  N3   C19  C20  131.18  3.000
 Q67  C18  C19  C20  120.43  3.000
 Q67  C22  N3   C19  104.53  3.000
 Q67  C24  C22  O21  117.96  3.000
 Q67  C24  C22  N3   126.92  3.000
 Q67  O21  C22  N3   115.13  3.000
 Q67  C18  O21  C22  104.73  3.000
 Q67  C17  C18  O21  129.56  3.000
 Q67  O21  C18  C19  107.22  3.000
 Q67  C17  C18  C19  123.21  3.000
 Q67  H11  C17  C16  120.97  3.000
 Q67  H11  C17  C18  122.64  3.000
 Q67  C16  C17  C18  116.39  3.000
 Q67  H12  C16  C17  118.32  3.000
 Q67  H12  C16  C15  120.21  3.000
 Q67  C17  C16  C15  121.47  3.000
 Q67  C25  C24  C29  118.31  3.000
 Q67  C25  C24  C22  122.03  3.000
 Q67  C29  C24  C22  119.66  3.000
 Q67  H13  C29  C28  120.26  3.000
 Q67  H13  C29  C24  121.24  3.000
 Q67  C28  C29  C24  118.49  3.000
 Q67  H14  C28  N4   116.68  3.000
 Q67  H14  C28  C29  119.76  3.000
 Q67  N4   C28  C29  123.56  3.000
 Q67  C26  N4   C28  117.62  3.000
 Q67  H15  C26  C25  119.63  3.000
 Q67  H15  C26  N4   116.67  3.000
 Q67  C25  C26  N4   123.71  3.000
 Q67  H16  C25  C26  119.51  3.000
 Q67  H16  C25  C24  122.19  3.000
 Q67  C26  C25  C24  118.30  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
 Q67  CONST_01  C1   C6   C5   C4     0.00  0.0  0
 Q67  CONST_02  C1   C2   C3   C4     0.00  0.0  0
 Q67  CONST_03  C6   C5   C4   C3     0.00  0.0  0
 Q67  CONST_04  C6   C1   C2   C3     0.00  0.0  0
 Q67  CONST_05  C5   C4   C3   C2     0.00  0.0  0
 Q67  CONST_06  C5   C6   C1   C2     0.00  0.0  0
 Q67  CONST_07  C18  C19  C20  C15    0.00  0.0  0
 Q67  CONST_08  N3   C19  C20  C15  180.00  0.0  0
 Q67  CONST_09  C18  C17  C16  C15    0.00  0.0  0
 Q67  CONST_10  C17  C16  C15  C20    0.00  0.0  0
 Q67  CONST_11  C17  C18  C19  C20    0.00  0.0  0
 Q67  CONST_12  O21  C18  C19  C20  180.00  0.0  0
 Q67  CONST_13  C22  N3   C19  C20  180.00  0.0  0
 Q67  CONST_14  C16  C15  C20  C19    0.00  0.0  0
 Q67  CONST_15  C16  C17  C18  C19    0.00  0.0  0
 Q67  CONST_16  C22  O21  C18  C19    0.00  0.0  0
 Q67  CONST_17  O21  C22  N3   C19    0.00  0.0  0
 Q67  CONST_18  C24  C22  N3   C19  180.00  0.0  0
 Q67  CONST_19  C17  C18  C19  N3   180.00  0.0  0
 Q67  CONST_20  O21  C18  C19  N3     0.00  0.0  0
 Q67  CONST_21  C18  O21  C22  N3     0.00  0.0  0
 Q67  CONST_22  C29  C24  C22  N3     0.00  0.0  0
 Q67  CONST_23  C25  C24  C22  N3   180.00  0.0  0
 Q67  CONST_24  C18  C19  N3   C22    0.00  0.0  0
 Q67  CONST_25  C17  C18  O21  C22  180.00  0.0  0
 Q67  CONST_26  C28  C29  C24  C22  180.00  0.0  0
 Q67  CONST_27  C26  C25  C24  C22  180.00  0.0  0
 Q67  CONST_28  C16  C17  C18  O21  180.00  0.0  0
 Q67  CONST_29  C29  C24  C22  O21  180.00  0.0  0
 Q67  CONST_30  C25  C24  C22  O21    0.00  0.0  0
 Q67  CONST_31  C24  C22  O21  C18  180.00  0.0  0
 Q67  CONST_32  N4   C28  C29  C24    0.00  0.0  0
 Q67  CONST_33  N4   C26  C25  C24    0.00  0.0  0
 Q67  CONST_34  C26  C25  C24  C29    0.00  0.0  0
 Q67  CONST_35  C26  N4   C28  C29    0.00  0.0  0
 Q67  CONST_36  C25  C24  C29  C28    0.00  0.0  0
 Q67  CONST_37  C25  C26  N4   C28    0.00  0.0  0
 Q67  CONST_38  C6   C5   C4   N1   180.00  0.0  0
 Q67  CONST_39  C2   C3   C4   N1   180.00  0.0  0
 Q67  CONST_40  CL1  C6   C5   C4   180.00  0.0  0
 Q67  CONST_41  CL2  C5   C4   C3   180.00  0.0  0
 Q67  CONST_42  CL1  C6   C1   C2   180.00  0.0  0
 Q67  CONST_43  C1   C6   C5   CL2  180.00  0.0  0
 Q67  CONST_44  C19  C20  C15  N2   180.00  0.0  0
 Q67  CONST_45  C17  C16  C15  N2   180.00  0.0  0
 Q67  CONST_46  H7   C2   C3   C4   180.00  0.0  0
 Q67  CONST_47  H8   C1   C2   C3   180.00  0.0  0
 Q67  CONST_48  H6   C3   C4   C5   180.00  0.0  0
 Q67  CONST_49  H11  C17  C16  C15  180.00  0.0  0
 Q67  CONST_50  H12  C16  C15  C20  180.00  0.0  0
 Q67  CONST_51  H10  C20  C19  N3     0.00  0.0  0
 Q67  CONST_52  H13  C29  C24  C22    0.00  0.0  0
 Q67  CONST_53  H16  C25  C24  C22    0.00  0.0  0
 Q67  CONST_54  H14  C28  C29  C24  180.00  0.0  0
 Q67  CONST_55  H15  C26  C25  C24  180.00  0.0  0
 Q67  CONST_58  C5   C4   N1   C10  180.00  0.0  0
 Q67  CONST_60  H5   N1   C4   C3   180.00  0.0  0
 Q67  CONST_62  C15  N2   C12  O13    0.00  0.0  0
 Q67  CONST_63  C15  N2   C12  C10  180.00  0.0  0

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
 Q67  chir_01  C10  C11  N1  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
 Q67  plan-1  N1   0.020
 Q67  plan-1  C4   0.020
 Q67  plan-1  C3   0.020
 Q67  plan-1  C2   0.020
 Q67  plan-1  C5   0.020
 Q67  plan-1  CL2  0.020
 Q67  plan-1  C6   0.020
 Q67  plan-1  CL1  0.020
 Q67  plan-1  C1   0.020
 Q67  plan-1  H6   0.020
 Q67  plan-1  H7   0.020
 Q67  plan-1  H8   0.020
 Q67  plan-2  C22  0.020
 Q67  plan-2  C24  0.020
 Q67  plan-2  C29  0.020
 Q67  plan-2  C28  0.020
 Q67  plan-2  N4   0.020
 Q67  plan-2  C26  0.020
 Q67  plan-2  C25  0.020
 Q67  plan-2  H13  0.020
 Q67  plan-2  H14  0.020
 Q67  plan-2  H15  0.020
 Q67  plan-2  H16  0.020
 Q67  plan-3  N2   0.020
 Q67  plan-3  C15  0.020
 Q67  plan-3  C20  0.020
 Q67  plan-3  C19  0.020
 Q67  plan-3  N3   0.020
 Q67  plan-3  C22  0.020
 Q67  plan-3  O21  0.020
 Q67  plan-3  C18  0.020
 Q67  plan-3  C17  0.020
 Q67  plan-3  C16  0.020
 Q67  plan-3  C24  0.020
 Q67  plan-3  H10  0.020
 Q67  plan-3  H11  0.020
 Q67  plan-3  H12  0.020
 Q67  plan-4  O13  0.020
 Q67  plan-4  C12  0.020
 Q67  plan-4  C10  0.020
 Q67  plan-4  N2   0.020
 Q67  plan-4  C15  0.020
 Q67  plan-4  H9   0.020
 Q67  plan-5  C10  0.020
 Q67  plan-5  N1   0.020
 Q67  plan-5  C4   0.020
 Q67  plan-5  H5   0.020

