# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 08:32:04 2020
#   Inital geometry file: a 58 line input string
#   Ligand name: 3-methylbenzohydrazide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cccc(c1)C(=O)NN
#
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
 45L  45L  '3-methylbenzohydrazide   '  ligand  21  11  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_45L
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
 45L  C4   C  CR16  0  -0.227   1.4735   1.8855  -0.2521
 45L  C5   C  CR16  0  -0.309   0.1593   1.4551  -0.3604
 45L  C6   C  CH3   0  -0.721   3.3338  -1.3899   0.2169
 45L  N1   N  NH2   0  -0.637  -3.8256   0.0271  -0.0772
 45L  C7   C  C     0   0.513  -1.5219  -0.4439  -0.4119
 45L  O    O  O     0  -0.475  -1.7276  -1.5534  -0.8757
 45L  N    N  NH1   0  -0.527  -2.4926   0.3837   0.0191
 45L  C    C  CR6   0  -0.029  -0.1322   0.0955  -0.2718
 45L  C3   C  CR16  0  -0.297   2.4959   0.9703  -0.0509
 45L  C2   C  CR6   0   0.113   2.2257  -0.3947   0.0325
 45L  C1   C  CR16  0  -0.324   0.9057  -0.8148  -0.0893
 45L  H1   H  HCR6  0   0.261   1.6997   2.9410  -0.3285
 45L  H2   H  HCR6  0   0.260  -0.6208   2.1848  -0.5365
 45L  H3   H  HCH3  0   0.252   3.7208  -1.7240  -0.7478
 45L  H4   H  HCH3  0   0.246   4.1690  -0.9617   0.7700
 45L  H5   H  HCH3  0   0.246   2.9925  -2.2750   0.7527
 45L  H6   H  HNH2  0   0.371  -4.2080  -0.0894   0.8527
 45L  H7   H  HNH2  0   0.374  -4.3315   0.7819  -0.5215
 45L  H8   H  HNH1  0   0.407  -2.2473   1.2225   0.5243
 45L  H9   H  HCR6  0   0.254   3.5176   1.3203   0.0398
 45L  H10  H  HCR6  0   0.251   0.6805  -1.8731  -0.0307

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
 45L  C6  C2   single    1.501  0.020  1.501
 45L  N1  N    single    1.383  0.020  1.383
 45L  N   C7   single    1.346  0.020  1.346
 45L  C2  C1   aromatic  1.391  0.020  1.391
 45L  C2  C3   aromatic  1.394  0.020  1.394
 45L  C1  C    aromatic  1.393  0.020  1.393
 45L  C3  C4   aromatic  1.387  0.020  1.387
 45L  C   C7   single    1.497  0.020  1.497
 45L  C   C5   aromatic  1.393  0.020  1.393
 45L  C7  O    double    1.220  0.020  1.220
 45L  C4  C5   aromatic  1.387  0.020  1.387
 45L  C4  H1   single    0.930  0.020  1.080
 45L  C5  H2   single    0.930  0.020  1.080
 45L  C6  H3   single    0.970  0.020  1.090
 45L  C6  H4   single    0.970  0.020  1.090
 45L  C6  H5   single    0.970  0.020  1.090
 45L  N1  H6   single    0.890  0.020  1.040
 45L  N1  H7   single    0.890  0.020  1.040
 45L  N   H8   single    0.860  0.020  1.020
 45L  C3  H9   single    0.930  0.020  1.080
 45L  C1  H10  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
 45L  H1   C4  C3  119.99  3.000
 45L  H1   C4  C5  119.68  3.000
 45L  C3   C4  C5  120.33  3.000
 45L  H2   C5  C   121.16  3.000
 45L  H2   C5  C4  119.09  3.000
 45L  C    C5  C4  119.74  3.000
 45L  H5   C6  H4  108.05  3.000
 45L  H5   C6  H3  107.28  3.000
 45L  H4   C6  H3  107.29  3.000
 45L  H5   C6  C2  111.58  3.000
 45L  H4   C6  C2  111.58  3.000
 45L  H3   C6  C2  110.86  3.000
 45L  H7   N1  H6  107.48  3.000
 45L  H7   N1  N   108.68  3.000
 45L  H6   N1  N   109.25  3.000
 45L  C    C7  N   114.69  3.000
 45L  C    C7  O   121.31  3.000
 45L  N    C7  O   124.00  3.000
 45L  H8   N   C7  119.73  3.000
 45L  H8   N   N1  118.89  3.000
 45L  C7   N   N1  120.93  3.000
 45L  C1   C   C7  117.93  3.000
 45L  C7   C   C5  122.67  3.000
 45L  C1   C   C5  119.36  3.000
 45L  H9   C3  C2  119.60  3.000
 45L  H9   C3  C4  119.61  3.000
 45L  C2   C3  C4  120.80  3.000
 45L  C1   C2  C3  118.33  3.000
 45L  C3   C2  C6  120.90  3.000
 45L  C1   C2  C6  120.75  3.000
 45L  H10  C1  C2  119.18  3.000
 45L  H10  C1  C   119.39  3.000
 45L  C2   C1  C   121.43  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
 45L  CONST_01  C1   C2  C3  C4    0.00   0.0  0
 45L  CONST_02  C1   C   C5  C4    0.00   0.0  0
 45L  CONST_03  C2   C1  C   C5    0.00   0.0  0
 45L  CONST_04  C2   C3  C4  C5    0.00   0.0  0
 45L  CONST_05  C3   C2  C1  C     0.00   0.0  0
 45L  CONST_06  C3   C4  C5  C     0.00   0.0  0
 45L  CONST_07  C6   C2  C3  C4  180.00   0.0  0
 45L  CONST_08  C7   C   C5  C4  180.00   0.0  0
 45L  CONST_09  C    C1  C2  C6  180.00   0.0  0
 45L  CONST_10  C2   C1  C   C7  180.00   0.0  0
 45L  CONST_11  H10  C1  C   C5  180.00   0.0  0
 45L  CONST_12  H9   C3  C4  C5  180.00   0.0  0
 45L  CONST_13  H1   C4  C5  C   180.00   0.0  0
 45L  CONST_14  H2   C5  C4  C3  180.00   0.0  0
 45L  CONST_15  C    C7  N   N1  180.00   0.0  0
 45L  CONST_16  H8   N   C7  C     0.00   0.0  0
 45L  CONST_17  O    C7  N   N1    0.00   0.0  0
 45L  Var_01    N    C7  C   C5  -31.22  30.0  2
 45L  Var_02    H3   C6  C2  C3  -89.66  30.0  2
 45L  Var_03    H6   N1  N   C7  113.76  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
 45L  plan-1  C4   0.020
 45L  plan-1  C5   0.020
 45L  plan-1  C6   0.020
 45L  plan-1  C7   0.020
 45L  plan-1  C    0.020
 45L  plan-1  C3   0.020
 45L  plan-1  C2   0.020
 45L  plan-1  C1   0.020
 45L  plan-1  H1   0.020
 45L  plan-1  H2   0.020
 45L  plan-1  H9   0.020
 45L  plan-1  H10  0.020
 45L  plan-2  N1   0.020
 45L  plan-2  C7   0.020
 45L  plan-2  O    0.020
 45L  plan-2  N    0.020
 45L  plan-2  C    0.020
 45L  plan-2  H8   0.020

