# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 05:40:58 2020
#   Inital geometry file: a 114 line input string
#   Ligand name: 1-(4-bromophenyl)-3-(2-{3-[(1E)-N-hydroxyethanimidoyl]phenyl}propan-2-yl)urea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=N\O)/c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(Br)cc2
#
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
 P68  P68  1-(4-bromophenyl)-3-(2-{3-[(1E)-N-hydroxyethanimidoyl]phenyl}propan-2-yl)urea  ligand  44  24  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_P68
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
 P68  BR1  BR  BR    0  -0.057  -6.6041  -1.4981  -0.3793
 P68  C8   C   CR6   0  -0.131  -4.7746  -1.0274  -0.4099
 P68  C7   C   CR16  0  -0.218  -3.8172  -1.9970  -0.6658
 P68  C6   C   CR16  0  -0.337  -2.4791  -1.6428  -0.6761
 P68  C9   C   CR16  0  -0.222  -4.3969   0.2865  -0.1817
 P68  C10  C   CR16  0  -0.298  -3.0562   0.6401  -0.2046
 P68  C5   C   CR6   0   0.376  -2.0766  -0.3258  -0.4434
 P68  N2   N   NH1   0  -0.787  -0.7161  -0.0415  -0.5167
 P68  C4   C   C     0   0.752  -0.0484   0.9476   0.1766
 P68  O    O   O     0  -0.513  -0.6156   1.7093   0.9434
 P68  N1   N   NH1   0  -0.705   1.2822   0.9590  -0.0806
 P68  C1   C   CT    0   0.073   2.2367   1.9546   0.4225
 P68  C2   C   CH3   0  -0.674   1.8988   3.3427  -0.1244
 P68  C3   C   CH3   0  -0.646   2.2452   1.9978   1.9571
 P68  C12  C   CR6   0   0.129   3.6132   1.4683  -0.0328
 P68  C17  C   CR16  0  -0.331   4.0052   0.1706   0.2810
 P68  C16  C   CR6   0   0.076   5.2544  -0.3311  -0.0838
 P68  C18  C   C     0   0.188   5.6569  -1.7114   0.2739
 P68  N4   N   N     0  -0.142   4.9783  -2.2611   1.2021
 P68  O2   O   OH1   0  -0.549   5.3701  -3.5273   1.5143
 P68  C19  C   CH3   0  -0.774   6.8081  -2.3410  -0.4495
 P68  C15  C   CR16  0  -0.326   6.1269   0.5010  -0.7853
 P68  C14  C   CR16  0  -0.215   5.7507   1.7970  -1.0980
 P68  C13  C   CR16  0  -0.337   4.5037   2.2811  -0.7284
 P68  H1   H   HCR6  0   0.280  -4.0951  -3.0262  -0.8490
 P68  H2   H   HCR6  0   0.277  -1.7354  -2.4078  -0.8643
 P68  H3   H   HCR6  0   0.279  -5.1370   1.0533   0.0046
 P68  H4   H   HCR6  0   0.278  -2.7913   1.6729  -0.0451
 P68  H5   H   HNH1  0   0.408  -0.1554  -0.7531  -0.9596
 P68  H6   H   HNH1  0   0.400   1.6023   0.4161  -0.8678
 P68  H7   H   HCH3  0   0.236   1.9317   3.3646  -1.2144
 P68  H8   H   HCH3  0   0.255   0.8988   3.6324   0.1914
 P68  H9   H   HCH3  0   0.233   2.5913   4.0944   0.2560
 P68  H10  H   HCH3  0   0.233   3.0422   2.6615   2.2941
 P68  H11  H   HCH3  0   0.247   1.3044   2.3700   2.3551
 P68  H12  H   HCH3  0   0.235   2.4308   1.0100   2.3790
 P68  H13  H   HCR6  0   0.256   3.3232  -0.4763   0.8180
 P68  H14  H   HOH1  0   0.477   4.7597  -3.7933   2.2098
 P68  H15  H   HCH3  0   0.264   7.7548  -1.9176  -0.1076
 P68  H16  H   HCH3  0   0.274   6.8550  -3.4156  -0.2997
 P68  H17  H   HCH3  0   0.258   6.7393  -2.1491  -1.5198
 P68  H18  H   HCR6  0   0.259   7.1054   0.1504  -1.0852
 P68  H19  H   HCR6  0   0.260   6.4345   2.4369  -1.6400
 P68  H20  H   HCR6  0   0.259   4.2389   3.2940  -0.9964

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
 P68  C2   C1   single    1.530  0.020  1.530
 P68  C1   C12  single    1.529  0.020  1.529
 P68  C1   C3   single    1.535  0.020  1.535
 P68  C1   N1   single    1.468  0.020  1.468
 P68  C13  C12  aromatic  1.392  0.020  1.392
 P68  C13  C14  aromatic  1.388  0.020  1.388
 P68  C12  C17  aromatic  1.391  0.020  1.391
 P68  C14  C15  aromatic  1.385  0.020  1.385
 P68  N1   C4   single    1.355  0.020  1.355
 P68  C17  C16  aromatic  1.395  0.020  1.395
 P68  C15  C16  aromatic  1.395  0.020  1.395
 P68  C16  C18  single    1.482  0.020  1.482
 P68  C19  C18  single    1.498  0.020  1.498
 P68  C18  N4   double    1.274  0.020  1.274
 P68  C4   N2   single    1.380  0.020  1.380
 P68  C4   O    double    1.221  0.020  1.221
 P68  N4   O2   single    1.362  0.020  1.362
 P68  N2   C5   single    1.392  0.020  1.392
 P68  C5   C10  aromatic  1.396  0.020  1.396
 P68  C5   C6   aromatic  1.397  0.020  1.397
 P68  C10  C9   aromatic  1.387  0.020  1.387
 P68  C6   C7   aromatic  1.384  0.020  1.384
 P68  C9   C8   aromatic  1.386  0.020  1.386
 P68  C7   C8   aromatic  1.386  0.020  1.386
 P68  C8   BR1  single    1.889  0.020  1.889
 P68  C7   H1   single    0.930  0.020  1.080
 P68  C6   H2   single    0.930  0.020  1.080
 P68  C9   H3   single    0.930  0.020  1.080
 P68  C10  H4   single    0.930  0.020  1.080
 P68  N2   H5   single    0.860  0.020  1.020
 P68  N1   H6   single    0.860  0.020  1.020
 P68  C2   H7   single    0.970  0.020  1.090
 P68  C2   H8   single    0.970  0.020  1.090
 P68  C2   H9   single    0.970  0.020  1.090
 P68  C3   H10  single    0.970  0.020  1.090
 P68  C3   H11  single    0.970  0.020  1.090
 P68  C3   H12  single    0.970  0.020  1.090
 P68  C17  H13  single    0.930  0.020  1.080
 P68  O2   H14  single    0.850  0.020  0.980
 P68  C19  H15  single    0.970  0.020  1.090
 P68  C19  H16  single    0.970  0.020  1.090
 P68  C19  H17  single    0.970  0.020  1.090
 P68  C15  H18  single    0.930  0.020  1.080
 P68  C14  H19  single    0.930  0.020  1.080
 P68  C13  H20  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
 P68  C9   C8   C7   120.35  3.000
 P68  C7   C8   BR1  119.83  3.000
 P68  C9   C8   BR1  119.82  3.000
 P68  H1   C7   C6   119.37  3.000
 P68  H1   C7   C8   121.29  3.000
 P68  C6   C7   C8   119.33  3.000
 P68  H2   C6   C5   119.80  3.000
 P68  H2   C6   C7   118.96  3.000
 P68  C5   C6   C7   121.24  3.000
 P68  H3   C9   C10  118.92  3.000
 P68  H3   C9   C8   120.92  3.000
 P68  C10  C9   C8   120.16  3.000
 P68  H4   C10  C5   121.03  3.000
 P68  H4   C10  C9   118.65  3.000
 P68  C5   C10  C9   120.32  3.000
 P68  N2   C5   C10  123.61  3.000
 P68  C10  C5   C6   118.59  3.000
 P68  N2   C5   C6   117.75  3.000
 P68  H5   N2   C4   117.21  3.000
 P68  H5   N2   C5   114.99  3.000
 P68  C4   N2   C5   126.36  3.000
 P68  N1   C4   O    124.77  3.000
 P68  O    C4   N2   122.54  3.000
 P68  N1   C4   N2   112.69  3.000
 P68  H6   N1   C1   115.23  3.000
 P68  H6   N1   C4   117.09  3.000
 P68  C1   N1   C4   125.38  3.000
 P68  C12  C1   C3   107.55  3.000
 P68  C3   C1   C2   109.45  3.000
 P68  C12  C1   C2   112.39  3.000
 P68  C3   C1   N1   111.42  3.000
 P68  C12  C1   N1   105.52  3.000
 P68  C2   C1   N1   110.44  3.000
 P68  H9   C2   H8   107.39  3.000
 P68  H9   C2   H7   108.40  3.000
 P68  H8   C2   H7   108.20  3.000
 P68  H9   C2   C1   111.13  3.000
 P68  H8   C2   C1   109.93  3.000
 P68  H7   C2   C1   111.64  3.000
 P68  H12  C3   H11  108.41  3.000
 P68  H12  C3   H10  107.91  3.000
 P68  H11  C3   H10  108.12  3.000
 P68  H12  C3   C1   111.25  3.000
 P68  H11  C3   C1   111.76  3.000
 P68  H10  C3   C1   109.28  3.000
 P68  C13  C12  C17  118.49  3.000
 P68  C17  C12  C1   118.88  3.000
 P68  C13  C12  C1   122.61  3.000
 P68  H13  C17  C16  118.62  3.000
 P68  H13  C17  C12  119.45  3.000
 P68  C16  C17  C12  121.93  3.000
 P68  C15  C16  C18  120.48  3.000
 P68  C18  C16  C17  121.02  3.000
 P68  C15  C16  C17  118.50  3.000
 P68  C19  C18  N4   125.42  3.000
 P68  N4   C18  C16  115.66  3.000
 P68  C19  C18  C16  118.92  3.000
 P68  O2   N4   C18  114.51  3.000
 P68  H14  O2   N4   103.89  3.000
 P68  H17  C19  H16  108.21  3.000
 P68  H17  C19  H15  107.10  3.000
 P68  H16  C19  H15  107.64  3.000
 P68  H17  C19  C18  110.60  3.000
 P68  H16  C19  C18  112.47  3.000
 P68  H15  C19  C18  110.61  3.000
 P68  H18  C15  C14  119.10  3.000
 P68  H18  C15  C16  120.79  3.000
 P68  C14  C15  C16  120.11  3.000
 P68  H19  C14  C13  119.66  3.000
 P68  H19  C14  C15  119.65  3.000
 P68  C13  C14  C15  120.69  3.000
 P68  H20  C13  C14  118.76  3.000
 P68  H20  C13  C12  120.96  3.000
 P68  C14  C13  C12  120.28  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
 P68  CONST_01  C5   C10  C9   C8     0.00   0.0  0
 P68  CONST_02  C5   C6   C7   C8     0.00   0.0  0
 P68  CONST_03  C10  C5   C6   C7     0.00   0.0  0
 P68  CONST_04  C10  C9   C8   C7     0.00   0.0  0
 P68  CONST_05  C9   C10  C5   C6     0.00   0.0  0
 P68  CONST_06  C9   C8   C7   C6     0.00   0.0  0
 P68  CONST_07  C15  C14  C13  C12    0.00   0.0  0
 P68  CONST_08  C15  C16  C17  C12    0.00   0.0  0
 P68  CONST_09  C14  C13  C12  C17    0.00   0.0  0
 P68  CONST_10  C14  C15  C16  C17    0.00   0.0  0
 P68  CONST_11  C13  C12  C17  C16    0.00   0.0  0
 P68  CONST_12  C13  C14  C15  C16    0.00   0.0  0
 P68  CONST_13  C10  C9   C8   BR1  180.00   0.0  0
 P68  CONST_14  C6   C7   C8   BR1  180.00   0.0  0
 P68  CONST_15  N2   C5   C6   C7   180.00   0.0  0
 P68  CONST_16  N2   C5   C10  C9   180.00   0.0  0
 P68  CONST_17  C14  C13  C12  C1   180.00   0.0  0
 P68  CONST_18  C16  C17  C12  C1   180.00   0.0  0
 P68  CONST_19  C18  C16  C17  C12  180.00   0.0  0
 P68  CONST_20  C14  C15  C16  C18  180.00   0.0  0
 P68  CONST_21  H4   C10  C9   C8   180.00   0.0  0
 P68  CONST_22  H2   C6   C7   C8   180.00   0.0  0
 P68  CONST_23  H3   C9   C8   C7   180.00   0.0  0
 P68  CONST_24  H1   C7   C8   C9   180.00   0.0  0
 P68  CONST_25  H19  C14  C13  C12  180.00   0.0  0
 P68  CONST_26  H20  C13  C12  C17  180.00   0.0  0
 P68  CONST_27  H18  C15  C16  C17  180.00   0.0  0
 P68  CONST_28  H13  C17  C16  C15  180.00   0.0  0
 P68  CONST_31  H5   N2   C5   C6     0.00   0.0  0
 P68  CONST_32  O    C4   N2   C5     0.00   0.0  0
 P68  CONST_33  N1   C4   N2   C5   180.00   0.0  0
 P68  CONST_34  C1   N1   C4   O      0.00   0.0  0
 P68  CONST_35  C1   N1   C4   N2   180.00   0.0  0
 P68  CONST_36  H6   N1   C4   O    180.00   0.0  0
 P68  Var_01    C13  C12  C1   N1   127.71  30.0  2
 P68  Var_02    C19  C18  C16  C17  162.74  30.0  2
 P68  Var_03    C12  C1   N1   C4   175.03  30.0  1
 P68  Var_04    H7   C2   C1   C12   57.74  30.0  3
 P68  Var_05    H10  C3   C1   C12   58.38  30.0  3
 P68  Var_06    H15  C19  C18  C16   74.40  30.0  3

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
 P68  plan-1  BR1  0.020
 P68  plan-1  C8   0.020
 P68  plan-1  C7   0.020
 P68  plan-1  C6   0.020
 P68  plan-1  C9   0.020
 P68  plan-1  C10  0.020
 P68  plan-1  C5   0.020
 P68  plan-1  N2   0.020
 P68  plan-1  H1   0.020
 P68  plan-1  H2   0.020
 P68  plan-1  H3   0.020
 P68  plan-1  H4   0.020
 P68  plan-2  C1   0.020
 P68  plan-2  C12  0.020
 P68  plan-2  C17  0.020
 P68  plan-2  C16  0.020
 P68  plan-2  C18  0.020
 P68  plan-2  C15  0.020
 P68  plan-2  C14  0.020
 P68  plan-2  C13  0.020
 P68  plan-2  H13  0.020
 P68  plan-2  H18  0.020
 P68  plan-2  H19  0.020
 P68  plan-2  H20  0.020
 P68  plan-3  C5   0.020
 P68  plan-3  N2   0.020
 P68  plan-3  C4   0.020
 P68  plan-3  O    0.020
 P68  plan-3  N1   0.020
 P68  plan-3  C1   0.020
 P68  plan-3  H5   0.020
 P68  plan-3  H6   0.020
 P68  plan-4  C16  0.020
 P68  plan-4  C18  0.020
 P68  plan-4  N4   0.020
 P68  plan-4  O2   0.020
 P68  plan-4  C19  0.020

