# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 22 01:03:56 2020
#   Inital geometry file: a 104 line input string
#   Ligand name: 4-hydroxy-N'-[4-(1-methylethyl)benzyl]benzohydrazide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)c1ccc(CNNC(=O)c2ccc(O)cc2)cc1
#
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
 1BA  1BA  4-hydroxy-N'-[4-(1-methylethyl)benzyl]benzohydrazide  ligand  41  21  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_1BA
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
 1BA  N1    N  NH1   0  -0.439   0.0436  -0.3011  -0.5869
 1BA  C4    C  CR6   0   0.161   5.0050   0.1896  -0.1717
 1BA  C5    C  CR16  0  -0.300   4.1151  -0.2992   0.7880
 1BA  C6    C  CR16  0  -0.260   2.7560  -0.0543   0.6944
 1BA  C7    C  CR6   0   0.061   2.2365   0.6968  -0.3599
 1BA  C8    C  CH2   0  -0.335   0.7598   0.9611  -0.4477
 1BA  C10   C  CR6   0  -0.070  -3.5256  -0.2872   0.3632
 1BA  C13   C  CR6   0   0.361  -6.2722   0.2627   0.3366
 1BA  C15   C  CR16  0  -0.272  -4.0172   0.8647  -0.2472
 1BA  C17   C  CR16  0  -0.320   4.4809   0.9290  -1.2252
 1BA  C1    C  CH3   0  -0.645   7.0759   0.6053   1.1788
 1BA  C3    C  CH3   0  -0.643   6.8084  -1.5618  -0.0775
 1BA  N2    N  NH1   0  -0.525  -1.3251  -0.1397  -0.5807
 1BA  C9    C  C     0   0.517  -2.0760  -0.6279   0.4307
 1BA  O1    O  O     0  -0.473  -1.6248  -1.3119   1.3345
 1BA  C11   C  CR16  0  -0.257  -4.4353  -1.1473   0.9794
 1BA  C12   C  CR16  0  -0.326  -5.7914  -0.8886   0.9618
 1BA  O2    O  OH1   0  -0.622  -7.5975   0.4733   0.3471
 1BA  C14   C  CR16  0  -0.372  -5.3737   1.1433  -0.2613
 1BA  C16   C  CR16  0  -0.292   3.1152   1.1774  -1.3206
 1BA  HN1   H  HNH1  0   0.369   0.3155  -0.7665  -1.4441
 1BA  H5    H  HCR6  0   0.244   4.4867  -0.8779   1.6261
 1BA  H6    H  HCR6  0   0.246   2.0868  -0.4486   1.4501
 1BA  H81   H  HCH2  0   0.249   0.4104   1.4360   0.4718
 1BA  H82   H  HCH2  0   0.227   0.5567   1.6610  -1.2695
 1BA  H15   H  HCR6  0   0.260  -3.3480   1.5843  -0.7022
 1BA  H17   H  HCR6  0   0.245   5.1448   1.3202  -1.9877
 1BA  H11A  H  HCH3  0   0.229   8.1559   0.4561   1.2247
 1BA  H12A  H  HCH3  0   0.231   6.8859   1.6792   1.1771
 1BA  H13   H  HCH3  0   0.220   6.6453   0.1917   2.0927
 1BA  H2    H  HCH1  0   0.239   6.9639   0.3825  -0.9413
 1BA  H31   H  HCH3  0   0.218   6.3937  -2.0692   0.7959
 1BA  H32   H  HCH3  0   0.230   6.4070  -2.0463  -0.9685
 1BA  H33   H  HCH3  0   0.230   7.8877  -1.7225  -0.0673
 1BA  HN2   H  HNH1  0   0.402  -1.7619   0.3553  -1.3464
 1BA  H11   H  HCR6  0   0.261  -4.0778  -2.0418   1.4721
 1BA  H12   H  HCR6  0   0.270  -6.4849  -1.5740   1.4326
 1BA  HO2   H  HOH1  0   0.478  -7.8172   1.2864  -0.1219
 1BA  H14   H  HCR6  0   0.279  -5.7293   2.0526  -0.7317
 1BA  H16   H  HCR6  0   0.247   2.7342   1.7527  -2.1567
 1BA  C2    C  CH1   0  -0.326   6.4900  -0.0668  -0.0629

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
 1BA  N1   C8    single    1.458  0.020  1.458
 1BA  N1   N2    single    1.378  0.020  1.378
 1BA  N1   HN1   single    0.890  0.020  1.040
 1BA  C4   C5    aromatic  1.397  0.020  1.397
 1BA  C4   C17   aromatic  1.390  0.020  1.390
 1BA  C4   C2    single    1.511  0.020  1.511
 1BA  C5   C6    aromatic  1.384  0.020  1.384
 1BA  C5   H5    single    0.930  0.020  1.080
 1BA  C6   C7    aromatic  1.395  0.020  1.395
 1BA  C6   H6    single    0.930  0.020  1.080
 1BA  C7   C8    single    1.503  0.020  1.503
 1BA  C7   C16   aromatic  1.388  0.020  1.388
 1BA  C8   H81   single    0.970  0.020  1.090
 1BA  C8   H82   single    0.970  0.020  1.090
 1BA  C10  C15   aromatic  1.393  0.020  1.393
 1BA  C10  C9    single    1.491  0.020  1.491
 1BA  C10  C11   aromatic  1.395  0.020  1.395
 1BA  C13  C12   aromatic  1.395  0.020  1.395
 1BA  C13  O2    single    1.342  0.020  1.342
 1BA  C13  C14   aromatic  1.393  0.020  1.393
 1BA  C15  C14   aromatic  1.385  0.020  1.385
 1BA  C15  H15   single    0.930  0.020  1.080
 1BA  C17  C16   aromatic  1.391  0.020  1.391
 1BA  C17  H17   single    0.930  0.020  1.080
 1BA  C1   C2    single    1.529  0.020  1.529
 1BA  C1   H11A  single    0.970  0.020  1.090
 1BA  C1   H12A  single    0.970  0.020  1.090
 1BA  C1   H13   single    0.970  0.020  1.090
 1BA  C2   C3    single    1.529  0.020  1.529
 1BA  C2   H2    single    0.970  0.020  1.090
 1BA  C3   H31   single    0.970  0.020  1.090
 1BA  C3   H32   single    0.970  0.020  1.090
 1BA  C3   H33   single    0.970  0.020  1.090
 1BA  N2   C9    single    1.351  0.020  1.351
 1BA  N2   HN2   single    0.860  0.020  1.020
 1BA  C9   O1    double    1.220  0.020  1.220
 1BA  C11  C12   aromatic  1.381  0.020  1.381
 1BA  C11  H11   single    0.930  0.020  1.080
 1BA  C12  H12   single    0.930  0.020  1.080
 1BA  O2   HO2   single    0.850  0.020  0.980
 1BA  C14  H14   single    0.930  0.020  1.080
 1BA  C16  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
 1BA  HN1   N1   N2    108.92  3.000
 1BA  HN1   N1   C8    110.29  3.000
 1BA  N2    N1   C8    112.71  3.000
 1BA  C2    C4   C17   121.04  3.000
 1BA  C2    C4   C5    121.15  3.000
 1BA  C17   C4   C5    117.82  3.000
 1BA  H5    C5   C6    118.89  3.000
 1BA  H5    C5   C4    119.97  3.000
 1BA  C6    C5   C4    121.14  3.000
 1BA  H6    C6   C7    119.54  3.000
 1BA  H6    C6   C5    119.66  3.000
 1BA  C7    C6   C5    120.80  3.000
 1BA  C16   C7   C8    121.39  3.000
 1BA  C16   C7   C6    118.28  3.000
 1BA  C8    C7   C6    120.32  3.000
 1BA  H82   C8   H81   107.08  3.000
 1BA  H82   C8   C7    109.72  3.000
 1BA  H81   C8   C7    109.97  3.000
 1BA  H82   C8   N1    112.92  3.000
 1BA  H81   C8   N1    107.44  3.000
 1BA  C7    C8   N1    109.63  3.000
 1BA  C11   C10  C9    118.24  3.000
 1BA  C11   C10  C15   118.23  3.000
 1BA  C9    C10  C15   123.50  3.000
 1BA  C14   C13  O2    122.76  3.000
 1BA  C14   C13  C12   119.45  3.000
 1BA  O2    C13  C12   117.79  3.000
 1BA  H15   C15  C14   117.86  3.000
 1BA  H15   C15  C10   121.02  3.000
 1BA  C14   C15  C10   121.09  3.000
 1BA  H17   C17  C16   119.24  3.000
 1BA  H17   C17  C4    119.62  3.000
 1BA  C16   C17  C4    121.14  3.000
 1BA  H13   C1   H12A  107.80  3.000
 1BA  H13   C1   H11A  107.66  3.000
 1BA  H12A  C1   H11A  107.88  3.000
 1BA  H13   C1   C2    111.24  3.000
 1BA  H12A  C1   C2    111.41  3.000
 1BA  H11A  C1   C2    110.69  3.000
 1BA  H33   C3   H32   107.83  3.000
 1BA  H33   C3   H31   107.44  3.000
 1BA  H32   C3   H31   107.89  3.000
 1BA  H33   C3   C2    110.49  3.000
 1BA  H32   C3   C2    111.44  3.000
 1BA  H31   C3   C2    111.58  3.000
 1BA  HN2   N2   C9    120.25  3.000
 1BA  HN2   N2   N1    118.89  3.000
 1BA  C9    N2   N1    120.87  3.000
 1BA  O1    C9   N2    123.48  3.000
 1BA  O1    C9   C10   121.43  3.000
 1BA  N2    C9   C10   115.09  3.000
 1BA  H11   C11  C12   119.03  3.000
 1BA  H11   C11  C10   119.69  3.000
 1BA  C12   C11  C10   121.28  3.000
 1BA  H12   C12  C11   120.32  3.000
 1BA  H12   C12  C13   119.76  3.000
 1BA  C11   C12  C13   119.92  3.000
 1BA  HO2   O2   C13   110.71  3.000
 1BA  H14   C14  C15   119.64  3.000
 1BA  H14   C14  C13   120.34  3.000
 1BA  C15   C14  C13   120.01  3.000
 1BA  H16   C16  C17   119.51  3.000
 1BA  H16   C16  C7    119.67  3.000
 1BA  C17   C16  C7    120.81  3.000
 1BA  H2    C2   C3    107.68  3.000
 1BA  H2    C2   C1    107.78  3.000
 1BA  C3    C2   C1    110.97  3.000
 1BA  H2    C2   C4    107.34  3.000
 1BA  C3    C2   C4    111.72  3.000
 1BA  C1    C2   C4    111.13  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
 1BA  CONST_01  C7    C6   C5   C4      0.00   0.0  0
 1BA  CONST_02  C7    C16  C17  C4      0.00   0.0  0
 1BA  CONST_03  C16   C17  C4   C5      0.00   0.0  0
 1BA  CONST_04  C16   C7   C6   C5      0.00   0.0  0
 1BA  CONST_05  C17   C4   C5   C6      0.00   0.0  0
 1BA  CONST_06  C17   C16  C7   C6      0.00   0.0  0
 1BA  CONST_07  C13   C14  C15  C10     0.00   0.0  0
 1BA  CONST_08  C13   C12  C11  C10     0.00   0.0  0
 1BA  CONST_09  C12   C11  C10  C15     0.00   0.0  0
 1BA  CONST_10  C12   C13  C14  C15     0.00   0.0  0
 1BA  CONST_11  C14   C15  C10  C11     0.00   0.0  0
 1BA  CONST_12  C14   C13  C12  C11     0.00   0.0  0
 1BA  CONST_13  C8    C7   C6   C5    180.00   0.0  0
 1BA  CONST_14  C2    C4   C5   C6    180.00   0.0  0
 1BA  CONST_15  C17   C16  C7   C8    180.00   0.0  0
 1BA  CONST_16  O2    C13  C14  C15   180.00   0.0  0
 1BA  CONST_17  C16   C17  C4   C2    180.00   0.0  0
 1BA  CONST_18  C14   C15  C10  C9    180.00   0.0  0
 1BA  CONST_19  C12   C11  C10  C9    180.00   0.0  0
 1BA  CONST_20  O2    C13  C12  C11   180.00   0.0  0
 1BA  CONST_21  H6    C6   C5   C4    180.00   0.0  0
 1BA  CONST_22  H16   C16  C17  C4    180.00   0.0  0
 1BA  CONST_23  H17   C17  C4   C5    180.00   0.0  0
 1BA  CONST_24  H5    C5   C6   C7    180.00   0.0  0
 1BA  CONST_25  H14   C14  C15  C10   180.00   0.0  0
 1BA  CONST_26  H12   C12  C11  C10   180.00   0.0  0
 1BA  CONST_27  H11   C11  C12  C13   180.00   0.0  0
 1BA  CONST_28  H15   C15  C14  C13   180.00   0.0  0
 1BA  CONST_29  C10   C9   N2   N1    180.00   0.0  0
 1BA  CONST_30  HN2   N2   C9   C10     0.00   0.0  0
 1BA  CONST_31  O1    C9   N2   N1      0.00   0.0  0
 1BA  Var_01    C6    C7   C8   N1    -62.08  30.0  3
 1BA  Var_02    C1    C2   C4   C5    -64.28  30.0  2
 1BA  Var_03    N2    C9   C10  C15   -28.35  30.0  2
 1BA  Var_04    N2    N1   C8   C7    175.81  30.0  1
 1BA  Var_05    H11A  C1   C2   C4   -177.28  30.0  3
 1BA  Var_06    H31   C3   C2   C4    -64.43  30.0  3
 1BA  Var_07    C9    N2   N1   C8   -113.55  30.0  2

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
 1BA  plan-1  C4   0.020
 1BA  plan-1  C5   0.020
 1BA  plan-1  C6   0.020
 1BA  plan-1  C7   0.020
 1BA  plan-1  C8   0.020
 1BA  plan-1  C17  0.020
 1BA  plan-1  C16  0.020
 1BA  plan-1  H5   0.020
 1BA  plan-1  H6   0.020
 1BA  plan-1  H17  0.020
 1BA  plan-1  H16  0.020
 1BA  plan-1  C2   0.020
 1BA  plan-2  C10  0.020
 1BA  plan-2  C13  0.020
 1BA  plan-2  C15  0.020
 1BA  plan-2  C9   0.020
 1BA  plan-2  C11  0.020
 1BA  plan-2  C12  0.020
 1BA  plan-2  O2   0.020
 1BA  plan-2  C14  0.020
 1BA  plan-2  H15  0.020
 1BA  plan-2  H11  0.020
 1BA  plan-2  H12  0.020
 1BA  plan-2  H14  0.020
 1BA  plan-3  N1   0.020
 1BA  plan-3  C10  0.020
 1BA  plan-3  N2   0.020
 1BA  plan-3  C9   0.020
 1BA  plan-3  O1   0.020
 1BA  plan-3  HN2  0.020

