# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 15:11:21 2020
#   Inital geometry file: a 68 line input string
#   Ligand name: 3-(dimethylamino)benzohydrazide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)c1cccc(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
 47S  47S  3-(dimethylamino)benzohydrazide  ligand  26  13  .  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_47S
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
 47S  C4   C  CR16  0  -0.228   0.5136  -2.2606   0.2443
 47S  C5   C  CR16  0  -0.341  -0.7213  -1.6368   0.3508
 47S  C6   C  CR6   0  -0.025  -0.7678  -0.2453   0.3093
 47S  N1   N  NH1   0  -0.526  -3.1290  -0.1217  -0.0469
 47S  C7   C  CR16  0  -0.394   0.3976   0.4970   0.1695
 47S  C8   C  C     0   0.509  -2.0533   0.5101   0.4599
 47S  N2   N  NH2   0  -0.638  -4.3937   0.4299   0.0522
 47S  O    O  O     0  -0.477  -2.0953   1.6075   0.9919
 47S  C3   C  CR16  0  -0.356   1.6795  -1.5337   0.0856
 47S  C2   C  CR6   0   0.418   1.6504  -0.1258   0.0295
 47S  N    N  NT    0  -0.507   2.7914   0.6038  -0.1541
 47S  C1   C  CH3   0  -0.536   4.0740  -0.0586  -0.1374
 47S  C    C  CH3   0  -0.538   2.7436   2.0448  -0.0814
 47S  H1   H  HCR6  0   0.256   0.5746  -3.3402   0.2941
 47S  H2   H  HCR6  0   0.251  -1.6132  -2.2307   0.4999
 47S  H3   H  HNH1  0   0.406  -3.0030  -0.9645  -0.5885
 47S  H4   H  HCR6  0   0.268   0.3178   1.5745   0.1653
 47S  H5   H  HNH2  0   0.370  -4.7366   0.6453  -0.8754
 47S  H6   H  HNH2  0   0.373  -5.0166  -0.2602   0.4512
 47S  H7   H  HCR6  0   0.270   2.6136  -2.0719   0.0082
 47S  H8   H  HCH3  0   0.237   4.1450  -0.8218  -0.9154
 47S  H9   H  HCH3  0   0.256   4.8564   0.6703  -0.3296
 47S  H10  H  HCH3  0   0.229   4.2918  -0.5377   0.8232
 47S  H11  H  HCH3  0   0.229   2.4231   2.4123   0.8993
 47S  H12  H  HCH3  0   0.257   3.7340   2.4461  -0.2782
 47S  H13  H  HCH3  0   0.238   2.0705   2.4647  -0.8325

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
 47S  C4  C5   aromatic  1.388  0.020  1.388
 47S  C4  C3   aromatic  1.383  0.020  1.383
 47S  C5  C6   aromatic  1.393  0.020  1.393
 47S  N1  N2   single    1.383  0.020  1.383
 47S  N1  C8   single    1.346  0.020  1.346
 47S  C3  C2   aromatic  1.409  0.020  1.409
 47S  C6  C8   single    1.499  0.020  1.499
 47S  C6  C7   aromatic  1.389  0.020  1.389
 47S  C8  O    double    1.220  0.020  1.220
 47S  C2  C7   aromatic  1.406  0.020  1.406
 47S  C2  N    single    1.367  0.020  1.367
 47S  C   N    single    1.444  0.020  1.444
 47S  N   C1   single    1.444  0.020  1.444
 47S  C4  H1   single    0.930  0.020  1.080
 47S  C5  H2   single    0.930  0.020  1.080
 47S  N1  H3   single    0.860  0.020  1.020
 47S  C7  H4   single    0.930  0.020  1.080
 47S  N2  H5   single    0.890  0.020  1.040
 47S  N2  H6   single    0.890  0.020  1.040
 47S  C3  H7   single    0.930  0.020  1.080
 47S  C1  H8   single    0.970  0.020  1.090
 47S  C1  H9   single    0.970  0.020  1.090
 47S  C1  H10  single    0.970  0.020  1.090
 47S  C   H11  single    0.970  0.020  1.090
 47S  C   H12  single    0.970  0.020  1.090
 47S  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
 47S  H1   C4  C3   118.82  3.000
 47S  H1   C4  C5   119.67  3.000
 47S  C3   C4  C5   121.52  3.000
 47S  H2   C5  C6   121.67  3.000
 47S  H2   C5  C4   119.83  3.000
 47S  C6   C5  C4   118.46  3.000
 47S  C8   C6  C7   117.42  3.000
 47S  C7   C6  C5   120.60  3.000
 47S  C8   C6  C5   121.95  3.000
 47S  H3   N1  N2   119.03  3.000
 47S  H3   N1  C8   119.60  3.000
 47S  N2   N1  C8   121.08  3.000
 47S  H4   C7  C2   120.47  3.000
 47S  H4   C7  C6   118.13  3.000
 47S  C2   C7  C6   121.39  3.000
 47S  O    C8  N1   123.96  3.000
 47S  O    C8  C6   121.78  3.000
 47S  N1   C8  C6   114.26  3.000
 47S  H6   N2  H5   107.34  3.000
 47S  H6   N2  N1   108.61  3.000
 47S  H5   N2  N1   109.20  3.000
 47S  H7   C3  C2   120.83  3.000
 47S  H7   C3  C4   118.36  3.000
 47S  C2   C3  C4   120.81  3.000
 47S  N    C2  C3   121.43  3.000
 47S  N    C2  C7   121.38  3.000
 47S  C3   C2  C7   117.19  3.000
 47S  C    N   C1   119.13  3.000
 47S  C1   N   C2   119.68  3.000
 47S  C    N   C2   119.90  3.000
 47S  H10  C1  H9   107.78  3.000
 47S  H10  C1  H8   107.82  3.000
 47S  H9   C1  H8   107.22  3.000
 47S  H10  C1  N    112.80  3.000
 47S  H9   C1  N    109.27  3.000
 47S  H8   C1  N    111.73  3.000
 47S  H13  C   H12  107.16  3.000
 47S  H13  C   H11  107.83  3.000
 47S  H12  C   H11  107.76  3.000
 47S  H13  C   N    111.68  3.000
 47S  H12  C   N    109.23  3.000
 47S  H11  C   N    112.94  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
 47S  CONST_01  C7   C6  C5  C4    0.00   0.0  0
 47S  CONST_02  C7   C2  C3  C4    0.00   0.0  0
 47S  CONST_03  C2   C3  C4  C5    0.00   0.0  0
 47S  CONST_04  C2   C7  C6  C5    0.00   0.0  0
 47S  CONST_05  C3   C4  C5  C6    0.00   0.0  0
 47S  CONST_06  C3   C2  C7  C6    0.00   0.0  0
 47S  CONST_07  C8   C6  C5  C4  180.00   0.0  0
 47S  CONST_08  N    C2  C3  C4  180.00   0.0  0
 47S  CONST_09  N    C2  C7  C6  180.00   0.0  0
 47S  CONST_10  C2   C7  C6  C8  180.00   0.0  0
 47S  CONST_11  H7   C3  C4  C5  180.00   0.0  0
 47S  CONST_12  H4   C7  C6  C5  180.00   0.0  0
 47S  CONST_13  H1   C4  C5  C6  180.00   0.0  0
 47S  CONST_14  H2   C5  C6  C7  180.00   0.0  0
 47S  CONST_15  C    N   C2  C7    0.00   0.0  0
 47S  CONST_16  C1   N   C2  C7  180.00   0.0  0
 47S  CONST_17  C    N   C2  C3  180.00   0.0  0
 47S  CONST_18  C1   N   C2  C3    0.00   0.0  0
 47S  CONST_19  N2   N1  C8  C6  180.00   0.0  0
 47S  CONST_20  H3   N1  C8  C6    0.00   0.0  0
 47S  CONST_21  O    C8  N1  N2    0.00   0.0  0
 47S  Var_01    N1   C8  C6  C5  -33.06  30.0  2
 47S  Var_02    H11  C   N   C2   61.60  30.0  3
 47S  Var_03    H8   C1  N   C2   59.76  30.0  3
 47S  Var_04    H5   N2  N1  C8  115.32  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
 47S  plan-1  C4  0.020
 47S  plan-1  C5  0.020
 47S  plan-1  C6  0.020
 47S  plan-1  C7  0.020
 47S  plan-1  C8  0.020
 47S  plan-1  C3  0.020
 47S  plan-1  C2  0.020
 47S  plan-1  N   0.020
 47S  plan-1  H1  0.020
 47S  plan-1  H2  0.020
 47S  plan-1  H4  0.020
 47S  plan-1  H7  0.020
 47S  plan-2  C6  0.020
 47S  plan-2  N1  0.020
 47S  plan-2  C8  0.020
 47S  plan-2  N2  0.020
 47S  plan-2  O   0.020
 47S  plan-2  H3  0.020
 47S  plan-3  C2  0.020
 47S  plan-3  N   0.020
 47S  plan-3  C1  0.020
 47S  plan-3  C   0.020

