# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 11:26:25 2020
#   Inital geometry file: a 102 line input string
#   Ligand name: 2-hydroxy-N'-[(Z)-(2-hydroxynaphthalen-1-yl)methylidene]benzohydrazide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccccc1C(=O)N\N=C/c2c(O)ccc3ccccc23
#
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
 7LL  7LL  2-hydroxy-N'-[(Z)-(2-hydroxynaphthalen-1-yl)methylidene]benzohydrazide  ligand  37  23  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_7LL
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
 7LL  C1   C  CR6   0  -0.197  -3.0127   0.0573  -0.2327
 7LL  O1   O  O     0  -0.498  -2.6520  -2.2683  -0.4839
 7LL  C2   C  CR16  0  -0.279  -2.6206   1.2430   0.4001
 7LL  O2   O  OH1   0  -0.613   0.5579  -0.1333   2.4563
 7LL  C3   C  CR16  0  -0.270  -3.4114   2.3724   0.3624
 7LL  C4   C  CR16  0  -0.234  -4.6245   2.3289  -0.3220
 7LL  C5   C  CR16  0  -0.338  -5.0509   1.1653  -0.9301
 7LL  C6   C  C     0   0.609  -2.1782  -1.1616  -0.2334
 7LL  C    C  CR6   0   0.364  -4.2666   0.0108  -0.8740
 7LL  O    O  OH1   0  -0.628  -4.7433  -1.0958  -1.4446
 7LL  N    N  NH1   0  -0.525  -0.8640  -0.9887   0.0410
 7LL  N1   N  N     0  -0.154  -0.0519  -2.0564   0.1294
 7LL  C7   C  C1    0  -0.107   1.1843  -1.8657   0.3635
 7LL  C8   C  CR6   0  -0.183   1.8951  -0.5924   0.5912
 7LL  C9   C  CR6   0   0.347   1.5794   0.2227   1.6603
 7LL  C10  C  CR16  0  -0.378   2.3244   1.3972   1.9166
 7LL  C11  C  CR16  0  -0.296   3.3747   1.7331   1.1164
 7LL  C12  C  CR66  0   0.083   3.7410   0.9261   0.0141
 7LL  C13  C  CR66  0   0.143   2.9928  -0.2489  -0.2511
 7LL  C17  C  CR16  0  -0.303   4.8245   1.2713  -0.8233
 7LL  C16  C  CR16  0  -0.266   5.1632   0.4828  -1.8894
 7LL  C15  C  CR16  0  -0.244   4.4201  -0.6823  -2.1590
 7LL  C14  C  CR16  0  -0.338   3.3604  -1.0381  -1.3662
 7LL  H1   H  HCR6  0   0.248  -1.6972   1.2818   0.9648
 7LL  H2   H  HOH1  0   0.485   0.4416   0.5035   3.1709
 7LL  H3   H  HCR6  0   0.264  -3.0942   3.2752   0.8653
 7LL  H4   H  HCR6  0   0.269  -5.2508   3.2101  -0.3687
 7LL  H5   H  HCR6  0   0.272  -6.0028   1.1287  -1.4449
 7LL  H6   H  HOH1  0   0.478  -4.1279  -1.8304  -1.2261
 7LL  H7   H  HNH1  0   0.420  -0.4745  -0.0544   0.0569
 7LL  H8   H  H     0   0.279   1.7770  -2.7753   0.3805
 7LL  H9   H  HCR6  0   0.284   2.0581   2.0245   2.7594
 7LL  H10  H  HCR6  0   0.270   3.9404   2.6330   1.3239
 7LL  H11  H  HCR6  0   0.260   5.3823   2.1749  -0.6085
 7LL  H12  H  HCR6  0   0.260   5.9936   0.7534  -2.5279
 7LL  H13  H  HCR6  0   0.262   4.6861  -1.3010  -3.0063
 7LL  H14  H  HCR6  0   0.255   2.7963  -1.9300  -1.6089

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
 7LL  C11  C10  aromatic  1.362  0.020  1.362
 7LL  C11  C12  aromatic  1.414  0.020  1.414
 7LL  C17  C12  aromatic  1.412  0.020  1.412
 7LL  C17  C16  aromatic  1.369  0.020  1.369
 7LL  C10  C9   aromatic  1.414  0.020  1.414
 7LL  C12  C13  aromatic  1.418  0.020  1.418
 7LL  C16  C15  aromatic  1.408  0.020  1.408
 7LL  C9   O2   single    1.343  0.020  1.343
 7LL  C9   C8   aromatic  1.381  0.020  1.381
 7LL  C13  C8   aromatic  1.426  0.020  1.426
 7LL  C13  C14  aromatic  1.415  0.020  1.415
 7LL  C4   C5   aromatic  1.380  0.020  1.380
 7LL  C4   C3   aromatic  1.394  0.020  1.394
 7LL  C15  C14  aromatic  1.370  0.020  1.370
 7LL  C5   C    aromatic  1.397  0.020  1.397
 7LL  C3   C2   aromatic  1.379  0.020  1.379
 7LL  C8   C7   single    1.476  0.020  1.476
 7LL  C    O    single    1.333  0.020  1.333
 7LL  C    C1   aromatic  1.409  0.020  1.409
 7LL  C2   C1   aromatic  1.400  0.020  1.400
 7LL  C1   C6   single    1.477  0.020  1.477
 7LL  O1   C6   double    1.230  0.020  1.230
 7LL  C6   N    single    1.354  0.020  1.354
 7LL  C7   N1   double    1.273  0.020  1.273
 7LL  N    N1   single    1.344  0.020  1.344
 7LL  C2   H1   single    0.930  0.020  1.080
 7LL  O2   H2   single    0.850  0.020  0.980
 7LL  C3   H3   single    0.930  0.020  1.080
 7LL  C4   H4   single    0.930  0.020  1.080
 7LL  C5   H5   single    0.930  0.020  1.080
 7LL  O    H6   single    0.850  0.020  0.980
 7LL  N    H7   single    0.860  0.020  1.020
 7LL  C7   H8   single    0.930  0.020  1.080
 7LL  C10  H9   single    0.930  0.020  1.080
 7LL  C11  H10  single    0.930  0.020  1.080
 7LL  C17  H11  single    0.930  0.020  1.080
 7LL  C16  H12  single    0.930  0.020  1.080
 7LL  C15  H13  single    0.930  0.020  1.080
 7LL  C14  H14  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
 7LL  C    C1   C6   118.38  3.000
 7LL  C6   C1   C2   122.74  3.000
 7LL  C    C1   C2   118.87  3.000
 7LL  H1   C2   C3   118.28  3.000
 7LL  H1   C2   C1   120.32  3.000
 7LL  C3   C2   C1   121.37  3.000
 7LL  H2   O2   C9   110.84  3.000
 7LL  H3   C3   C4   120.66  3.000
 7LL  H3   C3   C2   120.20  3.000
 7LL  C4   C3   C2   119.14  3.000
 7LL  H4   C4   C5   119.24  3.000
 7LL  H4   C4   C3   119.98  3.000
 7LL  C5   C4   C3   120.77  3.000
 7LL  H5   C5   C    119.00  3.000
 7LL  H5   C5   C4   120.63  3.000
 7LL  C    C5   C4   120.36  3.000
 7LL  N    C6   O1   122.03  3.000
 7LL  N    C6   C1   116.29  3.000
 7LL  O1   C6   C1   121.67  3.000
 7LL  O    C    C5   117.91  3.000
 7LL  O    C    C1   122.71  3.000
 7LL  C5   C    C1   119.39  3.000
 7LL  H6   O    C    107.53  3.000
 7LL  H7   N    N1   119.97  3.000
 7LL  H7   N    C6   119.64  3.000
 7LL  N1   N    C6   119.89  3.000
 7LL  C7   N1   N    118.67  3.000
 7LL  H8   C7   C8   117.22  3.000
 7LL  H8   C7   N1   114.05  3.000
 7LL  C8   C7   N1   128.72  3.000
 7LL  C13  C8   C9   119.42  3.000
 7LL  C13  C8   C7   119.18  3.000
 7LL  C9   C8   C7   121.23  3.000
 7LL  C10  C9   C8   120.67  3.000
 7LL  C8   C9   O2   118.44  3.000
 7LL  C10  C9   O2   120.89  3.000
 7LL  H9   C10  C11  120.23  3.000
 7LL  H9   C10  C9   119.48  3.000
 7LL  C11  C10  C9   120.29  3.000
 7LL  H10  C11  C12  119.22  3.000
 7LL  H10  C11  C10  119.67  3.000
 7LL  C12  C11  C10  121.11  3.000
 7LL  C17  C12  C13  119.77  3.000
 7LL  C13  C12  C11  118.81  3.000
 7LL  C17  C12  C11  121.42  3.000
 7LL  C14  C13  C12  118.21  3.000
 7LL  C14  C13  C8   122.09  3.000
 7LL  C12  C13  C8   119.69  3.000
 7LL  H11  C17  C16  120.50  3.000
 7LL  H11  C17  C12  118.78  3.000
 7LL  C16  C17  C12  120.72  3.000
 7LL  H12  C16  C15  119.94  3.000
 7LL  H12  C16  C17  120.37  3.000
 7LL  C15  C16  C17  119.69  3.000
 7LL  H13  C15  C14  119.64  3.000
 7LL  H13  C15  C16  119.55  3.000
 7LL  C14  C15  C16  120.81  3.000
 7LL  H14  C14  C15  119.15  3.000
 7LL  H14  C14  C13  120.06  3.000
 7LL  C15  C14  C13  120.80  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
 7LL  CONST_01  C4   C5   C    C1     0.00   0.0  0
 7LL  CONST_02  C4   C3   C2   C1     0.00   0.0  0
 7LL  CONST_03  C5   C4   C3   C2     0.00   0.0  0
 7LL  CONST_04  C5   C    C1   C2     0.00   0.0  0
 7LL  CONST_05  C    C5   C4   C3     0.00   0.0  0
 7LL  CONST_06  C    C1   C2   C3     0.00   0.0  0
 7LL  CONST_07  C11  C10  C9   C8     0.00   0.0  0
 7LL  CONST_08  C11  C12  C13  C8     0.00   0.0  0
 7LL  CONST_09  C17  C12  C13  C8   180.00   0.0  0
 7LL  CONST_10  C15  C14  C13  C8   180.00   0.0  0
 7LL  CONST_11  C12  C11  C10  C9     0.00   0.0  0
 7LL  CONST_12  C12  C13  C8   C9     0.00   0.0  0
 7LL  CONST_13  C14  C13  C8   C9   180.00   0.0  0
 7LL  CONST_14  C17  C12  C11  C10  180.00   0.0  0
 7LL  CONST_15  C13  C12  C11  C10    0.00   0.0  0
 7LL  CONST_16  C13  C8   C9   C10    0.00   0.0  0
 7LL  CONST_17  C16  C17  C12  C11  180.00   0.0  0
 7LL  CONST_18  C14  C13  C12  C11  180.00   0.0  0
 7LL  CONST_19  C15  C16  C17  C12    0.00   0.0  0
 7LL  CONST_20  C15  C14  C13  C12    0.00   0.0  0
 7LL  CONST_21  C16  C17  C12  C13    0.00   0.0  0
 7LL  CONST_22  C16  C15  C14  C13    0.00   0.0  0
 7LL  CONST_23  C14  C13  C12  C17    0.00   0.0  0
 7LL  CONST_24  C14  C15  C16  C17    0.00   0.0  0
 7LL  CONST_25  O    C    C1   C2   180.00   0.0  0
 7LL  CONST_26  C11  C10  C9   O2   180.00   0.0  0
 7LL  CONST_27  C13  C8   C9   O2   180.00   0.0  0
 7LL  CONST_28  C6   C1   C2   C3   180.00   0.0  0
 7LL  CONST_29  O    C    C5   C4   180.00   0.0  0
 7LL  CONST_30  C6   C1   C    C5   180.00   0.0  0
 7LL  CONST_31  C10  C9   C8   C7   180.00   0.0  0
 7LL  CONST_32  C12  C13  C8   C7   180.00   0.0  0
 7LL  CONST_33  C14  C13  C8   C7     0.00   0.0  0
 7LL  CONST_34  H5   C5   C    C1   180.00   0.0  0
 7LL  CONST_35  H3   C3   C2   C1   180.00   0.0  0
 7LL  CONST_36  H4   C4   C3   C2   180.00   0.0  0
 7LL  CONST_37  H1   C2   C3   C4   180.00   0.0  0
 7LL  CONST_38  H9   C10  C9   C8   180.00   0.0  0
 7LL  CONST_39  H14  C14  C13  C8     0.00   0.0  0
 7LL  CONST_40  H10  C11  C10  C9   180.00   0.0  0
 7LL  CONST_41  H11  C17  C12  C11    0.00   0.0  0
 7LL  CONST_42  H12  C16  C17  C12  180.00   0.0  0
 7LL  CONST_43  H13  C15  C14  C13  180.00   0.0  0
 7LL  CONST_44  N1   N    C6   C1   180.00   0.0  0
 7LL  CONST_45  H7   N    C6   C1     0.00   0.0  0
 7LL  CONST_46  N1   N    C6   O1     0.00   0.0  0
 7LL  Var_01    C    C1   C6   O1   -17.33  30.0  2
 7LL  Var_02    C9   C8   C7   N1    61.77  30.0  1
 7LL  Var_03    C8   C7   N1   N      1.43   0.0  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
 7LL  plan-1  C1   0.020
 7LL  plan-1  C2   0.020
 7LL  plan-1  C3   0.020
 7LL  plan-1  C4   0.020
 7LL  plan-1  C5   0.020
 7LL  plan-1  C6   0.020
 7LL  plan-1  C    0.020
 7LL  plan-1  O    0.020
 7LL  plan-1  H1   0.020
 7LL  plan-1  H3   0.020
 7LL  plan-1  H4   0.020
 7LL  plan-1  H5   0.020
 7LL  plan-2  O2   0.020
 7LL  plan-2  C7   0.020
 7LL  plan-2  C8   0.020
 7LL  plan-2  C9   0.020
 7LL  plan-2  C10  0.020
 7LL  plan-2  C11  0.020
 7LL  plan-2  C12  0.020
 7LL  plan-2  C13  0.020
 7LL  plan-2  C17  0.020
 7LL  plan-2  C16  0.020
 7LL  plan-2  C15  0.020
 7LL  plan-2  C14  0.020
 7LL  plan-2  H9   0.020
 7LL  plan-2  H10  0.020
 7LL  plan-2  H11  0.020
 7LL  plan-2  H12  0.020
 7LL  plan-2  H13  0.020
 7LL  plan-2  H14  0.020
 7LL  plan-3  C1   0.020
 7LL  plan-3  O1   0.020
 7LL  plan-3  C6   0.020
 7LL  plan-3  N    0.020
 7LL  plan-3  N1   0.020
 7LL  plan-3  H7   0.020
 7LL  plan-4  N    0.020
 7LL  plan-4  N1   0.020
 7LL  plan-4  C7   0.020
 7LL  plan-4  C8   0.020
 7LL  plan-4  H8   0.020

