# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 10:40:46 2020
#   Inital geometry file: a 68 line input string
#   Ligand name: 4-(dimethylamino)benzohydrazide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)c1ccc(cc1)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
 601  601  4-(dimethylamino)benzohydrazide  ligand  26  13  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_601
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
 601  C4   C  CR16  0  -0.257   0.1507   1.3204   0.0838
 601  C5   C  CR6   0  -0.093   0.9733   0.1953   0.1440
 601  C6   C  C     0   0.511   2.4454   0.3903   0.2065
 601  N1   N  NH1   0  -0.537   3.1807  -0.6594  -0.2189
 601  C7   C  CR16  0  -0.275   0.3487  -1.0527   0.1782
 601  C8   C  CR16  0  -0.347  -1.0256  -1.1792   0.1377
 601  N2   N  NH2   0  -0.637   4.5632  -0.6222  -0.1884
 601  O    O  O     0  -0.487   2.9372   1.4358   0.6072
 601  C3   C  CR16  0  -0.347  -1.2232   1.2156   0.0297
 601  C2   C  CR6   0   0.400  -1.8590  -0.0442   0.0583
 601  N    N  NT    0  -0.500  -3.2127  -0.1584   0.0183
 601  C1   C  CH3   0  -0.539  -4.0341   1.0213  -0.1272
 601  C    C  CH3   0  -0.538  -3.8257  -1.4657  -0.0276
 601  H1   H  HCR6  0   0.251   0.5954   2.3072   0.0658
 601  H2   H  HNH1  0   0.403   2.7274  -1.4346  -0.6784
 601  H3   H  HCR6  0   0.251   0.9301  -1.9627   0.2662
 601  H4   H  HCR6  0   0.270  -1.4485  -2.1732   0.1782
 601  H5   H  HNH2  0   0.370   4.9003  -1.4437   0.2962
 601  H6   H  HNH2  0   0.368   4.9190  -0.6626  -1.1352
 601  H7   H  HCR6  0   0.269  -1.8066   2.1233  -0.0331
 601  H8   H  HCH3  0   0.234  -3.8410   1.5499  -1.0655
 601  H9   H  HCH3  0   0.259  -5.0813   0.7341  -0.1169
 601  H10  H  HCH3  0   0.239  -3.8787   1.7272   0.6919
 601  H11  H  HCH3  0   0.239  -3.5762  -2.0633   0.8525
 601  H12  H  HCH3  0   0.259  -4.9059  -1.3566  -0.0528
 601  H13  H  HCH3  0   0.235  -3.5264  -2.0330  -0.9138

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
 601  N2  N1   single    1.383  0.020  1.383
 601  O   C6   double    1.223  0.020  1.223
 601  N1  C6   single    1.350  0.020  1.350
 601  C6  C5   single    1.486  0.020  1.486
 601  C7  C5   aromatic  1.396  0.020  1.396
 601  C7  C8   aromatic  1.381  0.020  1.381
 601  C5  C4   aromatic  1.395  0.020  1.395
 601  C8  C2   aromatic  1.410  0.020  1.410
 601  C4  C3   aromatic  1.379  0.020  1.379
 601  C2  C3   aromatic  1.411  0.020  1.411
 601  C2  N    single    1.359  0.020  1.359
 601  C1  N    single    1.445  0.020  1.445
 601  N   C    single    1.445  0.020  1.445
 601  C4  H1   single    0.930  0.020  1.080
 601  N1  H2   single    0.860  0.020  1.020
 601  C7  H3   single    0.930  0.020  1.080
 601  C8  H4   single    0.930  0.020  1.080
 601  N2  H5   single    0.890  0.020  1.040
 601  N2  H6   single    0.890  0.020  1.040
 601  C3  H7   single    0.930  0.020  1.080
 601  C1  H8   single    0.970  0.020  1.090
 601  C1  H9   single    0.970  0.020  1.090
 601  C1  H10  single    0.970  0.020  1.090
 601  C   H11  single    0.970  0.020  1.090
 601  C   H12  single    0.970  0.020  1.090
 601  C   H13  single    0.970  0.020  1.090

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
 601  H1   C4  C3   118.55  3.000
 601  H1   C4  C5   119.58  3.000
 601  C3   C4  C5   121.86  3.000
 601  C7   C5  C6   124.02  3.000
 601  C7   C5  C4   117.28  3.000
 601  C6   C5  C4   118.68  3.000
 601  O    C6  N1   123.28  3.000
 601  N1   C6  C5   115.09  3.000
 601  O    C6  C5   121.62  3.000
 601  H2   N1  N2   118.68  3.000
 601  H2   N1  C6   119.75  3.000
 601  N2   N1  C6   121.08  3.000
 601  H3   C7  C8   117.36  3.000
 601  H3   C7  C5   120.85  3.000
 601  C8   C7  C5   121.77  3.000
 601  H4   C8  C2   120.73  3.000
 601  H4   C8  C7   118.20  3.000
 601  C2   C8  C7   121.07  3.000
 601  H6   N2  H5   107.36  3.000
 601  H6   N2  N1   109.24  3.000
 601  H5   N2  N1   108.77  3.000
 601  H7   C3  C2   120.51  3.000
 601  H7   C3  C4   118.44  3.000
 601  C2   C3  C4   121.05  3.000
 601  N    C2  C3   121.54  3.000
 601  N    C2  C8   121.51  3.000
 601  C3   C2  C8   116.95  3.000
 601  C    N   C1   119.64  3.000
 601  C    N   C2   119.97  3.000
 601  C1   N   C2   120.04  3.000
 601  H10  C1  H9   107.51  3.000
 601  H10  C1  H8   107.80  3.000
 601  H9   C1  H8   107.82  3.000
 601  H10  C1  N    111.80  3.000
 601  H9   C1  N    109.35  3.000
 601  H8   C1  N    112.37  3.000
 601  H13  C   H12  107.79  3.000
 601  H13  C   H11  107.84  3.000
 601  H12  C   H11  107.50  3.000
 601  H13  C   N    112.27  3.000
 601  H12  C   N    109.38  3.000
 601  H11  C   N    111.87  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
 601  CONST_01  C8   C7  C5  C4    0.00   0.0  0
 601  CONST_02  C8   C2  C3  C4    0.00   0.0  0
 601  CONST_03  C2   C8  C7  C5    0.00   0.0  0
 601  CONST_04  C2   C3  C4  C5    0.00   0.0  0
 601  CONST_05  C3   C4  C5  C7    0.00   0.0  0
 601  CONST_06  C3   C2  C8  C7    0.00   0.0  0
 601  CONST_07  N    C2  C3  C4  180.00   0.0  0
 601  CONST_08  C8   C7  C5  C6  180.00   0.0  0
 601  CONST_09  C3   C4  C5  C6  180.00   0.0  0
 601  CONST_10  N    C2  C8  C7  180.00   0.0  0
 601  CONST_11  H3   C7  C5  C4  180.00   0.0  0
 601  CONST_12  H4   C8  C7  C5  180.00   0.0  0
 601  CONST_13  H7   C3  C4  C5  180.00   0.0  0
 601  CONST_14  H1   C4  C5  C7  180.00   0.0  0
 601  CONST_15  C1   N   C2  C8  180.00   0.0  0
 601  CONST_16  C    N   C2  C8    0.00   0.0  0
 601  CONST_17  C1   N   C2  C3    0.00   0.0  0
 601  CONST_18  C    N   C2  C3  180.00   0.0  0
 601  CONST_19  N2   N1  C6  C5  180.00   0.0  0
 601  CONST_20  H2   N1  C6  C5    0.00   0.0  0
 601  CONST_21  O    C6  N1  N2    0.00   0.0  0
 601  Var_01    O    C6  C5  C4   22.56  30.0  2
 601  Var_02    H8   C1  N   C2   61.53  30.0  3
 601  Var_03    H11  C   N   C2   60.88  30.0  3
 601  Var_04    H5   N2  N1  C6  127.69  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
 601  plan-1  C4  0.020
 601  plan-1  C5  0.020
 601  plan-1  C6  0.020
 601  plan-1  C7  0.020
 601  plan-1  C8  0.020
 601  plan-1  C3  0.020
 601  plan-1  C2  0.020
 601  plan-1  N   0.020
 601  plan-1  H1  0.020
 601  plan-1  H3  0.020
 601  plan-1  H4  0.020
 601  plan-1  H7  0.020
 601  plan-2  C5  0.020
 601  plan-2  C6  0.020
 601  plan-2  N1  0.020
 601  plan-2  N2  0.020
 601  plan-2  O   0.020
 601  plan-2  H2  0.020
 601  plan-3  C2  0.020
 601  plan-3  N   0.020
 601  plan-3  C1  0.020
 601  plan-3  C   0.020

