# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 07:15:52 2020
#   Inital geometry file: a 80 line input string
#   Ligand name: 4-(diethylamino)benzohydrazide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN(CC)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
 F02  F02  4-(diethylamino)benzohydrazide  ligand  32  15  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_F02
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
 F02  C1    C  CR16  0  -0.259  -0.7902   1.2858  -0.3581
 F02  C2    C  CR6   0  -0.095  -1.5983   0.1730  -0.1246
 F02  C3    C  CR16  0  -0.277  -0.9507  -1.0349   0.1400
 F02  C4    C  CR16  0  -0.348   0.4255  -1.1300   0.1838
 F02  C5    C  CR6   0   0.410   1.2477  -0.0021  -0.0271
 F02  C6    C  CR16  0  -0.348   0.5854   1.2152  -0.3009
 F02  N7    N  NT    0  -0.496   2.6045  -0.0836   0.0242
 F02  C8    C  CH2   0  -0.339   3.4513   1.0519  -0.2898
 F02  C9    C  CH3   0  -0.657   3.7163   1.9538   0.9079
 F02  C10   C  CH2   0  -0.339   3.2867  -1.3093   0.3944
 F02  C11   C  CH3   0  -0.657   3.5478  -2.2335  -0.7871
 F02  C12   C  C     0   0.512  -3.0731   0.3327  -0.2053
 F02  O13   O  O     0  -0.488  -3.5856   1.2646  -0.8096
 F02  N14   N  NH1   0  -0.539  -3.7909  -0.6095   0.4438
 F02  N15   N  NH2   0  -0.638  -5.1738  -0.5910   0.4254
 F02  H1    H  HCR6  0   0.251  -1.2485   2.2416  -0.5770
 F02  H3    H  HCR6  0   0.249  -1.5128  -1.9490   0.2884
 F02  H4    H  HCR6  0   0.264   0.8564  -2.1033   0.3684
 F02  H6    H  HCR6  0   0.263   1.1461   2.1245  -0.4635
 F02  H8    H  HCH2  0   0.258   4.3971   0.6633  -0.6715
 F02  H8A   H  HCH2  0   0.247   3.0212   1.6242  -1.1129
 F02  H9    H  HCH3  0   0.229   4.2064   1.4006   1.7101
 F02  H9A   H  HCH3  0   0.231   4.3685   2.7806   0.6246
 F02  H9B   H  HCH3  0   0.229   2.7930   2.3757   1.3061
 F02  H10   H  HCH2  0   0.258   4.2346  -1.0311   0.8589
 F02  H10A  H  HCH2  0   0.247   2.7262  -1.8310   1.1716
 F02  H11   H  HCH3  0   0.229   2.6186  -2.5589  -1.2559
 F02  H11A  H  HCH3  0   0.229   4.1517  -1.7351  -1.5467
 F02  H11B  H  HCH3  0   0.231   4.0891  -3.1227  -0.4620
 F02  HN14  H  HNH1  0   0.403  -3.3261  -1.2795   1.0375
 F02  HN15  H  HNH2  0   0.370  -5.5091  -1.4954   0.1207
 F02  HN1A  H  HNH2  0   0.368  -5.5185  -0.4395   1.3648

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
 F02  C1   C2    aromatic  1.395  0.020  1.395
 F02  C1   C6    aromatic  1.379  0.020  1.379
 F02  C2   C3    aromatic  1.396  0.020  1.396
 F02  C2   C12   single    1.486  0.020  1.486
 F02  C3   C4    aromatic  1.380  0.020  1.380
 F02  C4   C5    aromatic  1.412  0.020  1.412
 F02  C5   C6    aromatic  1.413  0.020  1.413
 F02  C5   N7    single    1.360  0.020  1.360
 F02  N7   C8    single    1.451  0.020  1.451
 F02  N7   C10   single    1.451  0.020  1.451
 F02  C8   C9    single    1.523  0.020  1.523
 F02  C10  C11   single    1.523  0.020  1.523
 F02  C12  O13   double    1.223  0.020  1.223
 F02  C12  N14   single    1.351  0.020  1.351
 F02  N14  N15   single    1.383  0.020  1.383
 F02  C1   H1    single    0.930  0.020  1.080
 F02  C3   H3    single    0.930  0.020  1.080
 F02  C4   H4    single    0.930  0.020  1.080
 F02  C6   H6    single    0.930  0.020  1.080
 F02  C8   H8    single    0.970  0.020  1.090
 F02  C8   H8A   single    0.970  0.020  1.090
 F02  C9   H9    single    0.970  0.020  1.090
 F02  C9   H9A   single    0.970  0.020  1.090
 F02  C9   H9B   single    0.970  0.020  1.090
 F02  C10  H10   single    0.970  0.020  1.090
 F02  C10  H10A  single    0.970  0.020  1.090
 F02  C11  H11   single    0.970  0.020  1.090
 F02  C11  H11A  single    0.970  0.020  1.090
 F02  C11  H11B  single    0.970  0.020  1.090
 F02  N14  HN14  single    0.860  0.020  1.020
 F02  N15  HN15  single    0.890  0.020  1.040
 F02  N15  HN1A  single    0.890  0.020  1.040

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
 F02  H1    C1   C6    118.43  3.000
 F02  H1    C1   C2    119.54  3.000
 F02  C6    C1   C2    122.02  3.000
 F02  C12   C2   C3    124.32  3.000
 F02  C12   C2   C1    118.70  3.000
 F02  C3    C2   C1    116.95  3.000
 F02  H3    C3   C4    117.06  3.000
 F02  H3    C3   C2    121.02  3.000
 F02  C4    C3   C2    121.89  3.000
 F02  H4    C4   C5    120.87  3.000
 F02  H4    C4   C3    117.73  3.000
 F02  C5    C4   C3    121.40  3.000
 F02  N7    C5   C6    121.78  3.000
 F02  N7    C5   C4    121.83  3.000
 F02  C6    C5   C4    116.39  3.000
 F02  H6    C6   C5    120.73  3.000
 F02  H6    C6   C1    117.93  3.000
 F02  C5    C6   C1    121.33  3.000
 F02  C10   N7   C8    116.23  3.000
 F02  C10   N7   C5    121.96  3.000
 F02  C8    N7   C5    121.81  3.000
 F02  H8A   C8   H8    105.34  3.000
 F02  H8A   C8   C9    110.57  3.000
 F02  H8    C8   C9    109.58  3.000
 F02  H8A   C8   N7    110.11  3.000
 F02  H8    C8   N7    107.63  3.000
 F02  C9    C8   N7    113.26  3.000
 F02  H9B   C9   H9A   107.93  3.000
 F02  H9B   C9   H9    107.95  3.000
 F02  H9A   C9   H9    107.87  3.000
 F02  H9B   C9   C8    111.65  3.000
 F02  H9A   C9   C8    110.42  3.000
 F02  H9    C9   C8    110.87  3.000
 F02  H10A  C10  H10   105.36  3.000
 F02  H10A  C10  C11   110.53  3.000
 F02  H10   C10  C11   109.64  3.000
 F02  H10A  C10  N7    110.13  3.000
 F02  H10   C10  N7    107.55  3.000
 F02  C11   C10  N7    113.29  3.000
 F02  H11B  C11  H11A  107.77  3.000
 F02  H11B  C11  H11   107.93  3.000
 F02  H11A  C11  H11   107.98  3.000
 F02  H11B  C11  C10   110.41  3.000
 F02  H11A  C11  C10   110.98  3.000
 F02  H11   C11  C10   111.63  3.000
 F02  N14   C12  O13   123.10  3.000
 F02  N14   C12  C2    115.25  3.000
 F02  O13   C12  C2    121.64  3.000
 F02  HN14  N14  N15   118.52  3.000
 F02  HN14  N14  C12   120.08  3.000
 F02  N15   N14  C12   121.04  3.000
 F02  HN1A  N15  HN15  107.48  3.000
 F02  HN1A  N15  N14   109.28  3.000
 F02  HN15  N15  N14   108.88  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
 F02  CONST_01  C4    C3   C2   C1     0.00   0.0  0
 F02  CONST_02  C4    C5   C6   C1     0.00   0.0  0
 F02  CONST_03  C5    C6   C1   C2     0.00   0.0  0
 F02  CONST_04  C5    C4   C3   C2     0.00   0.0  0
 F02  CONST_05  C6    C1   C2   C3     0.00   0.0  0
 F02  CONST_06  C6    C5   C4   C3     0.00   0.0  0
 F02  CONST_07  N7    C5   C6   C1   180.00   0.0  0
 F02  CONST_08  N7    C5   C4   C3   180.00   0.0  0
 F02  CONST_09  C12   C2   C3   C4   180.00   0.0  0
 F02  CONST_10  C12   C2   C1   C6   180.00   0.0  0
 F02  CONST_11  H3    C3   C2   C1   180.00   0.0  0
 F02  CONST_12  H6    C6   C1   C2   180.00   0.0  0
 F02  CONST_13  H4    C4   C3   C2   180.00   0.0  0
 F02  CONST_14  H1    C1   C2   C3   180.00   0.0  0
 F02  CONST_15  C8    N7   C5   C4   180.00   0.0  0
 F02  CONST_16  C10   N7   C5   C4     0.00   0.0  0
 F02  CONST_17  C8    N7   C5   C6     0.00   0.0  0
 F02  CONST_18  C10   N7   C5   C6   180.00   0.0  0
 F02  CONST_19  N15   N14  C12  C2   180.00   0.0  0
 F02  CONST_20  HN14  N14  C12  C2     0.00   0.0  0
 F02  CONST_21  N15   N14  C12  O13    0.00   0.0  0
 F02  Var_01    O13   C12  C2   C1    20.45  30.0  2
 F02  Var_02    C9    C8   N7   C5    87.04  30.0  3
 F02  Var_03    C11   C10  N7   C5    87.71  30.0  3
 F02  Var_04    H9    C9   C8   N7    59.58  30.0  3
 F02  Var_05    H11   C11  C10  N7   -61.75  30.0  3
 F02  Var_06    HN15  N15  N14  C12  127.03  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
 F02  plan-1  C1    0.020
 F02  plan-1  C2    0.020
 F02  plan-1  C3    0.020
 F02  plan-1  C4    0.020
 F02  plan-1  C5    0.020
 F02  plan-1  C6    0.020
 F02  plan-1  N7    0.020
 F02  plan-1  C12   0.020
 F02  plan-1  H1    0.020
 F02  plan-1  H3    0.020
 F02  plan-1  H4    0.020
 F02  plan-1  H6    0.020
 F02  plan-2  C2    0.020
 F02  plan-2  C12   0.020
 F02  plan-2  O13   0.020
 F02  plan-2  N14   0.020
 F02  plan-2  N15   0.020
 F02  plan-2  HN14  0.020
 F02  plan-3  C5    0.020
 F02  plan-3  N7    0.020
 F02  plan-3  C8    0.020
 F02  plan-3  C10   0.020

