# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 12:16:31 2020
#   Inital geometry file: a 45 line input string
#   Ligand name: (3,4-dichlorophenyl)hydrazine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NNc1ccc(Cl)c(Cl)c1
#
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
 HX3  HX3  (3,4-dichlorophenyl)hydrazine  ligand  16  10  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_HX3
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
 HX3  C1   C   CR6   0   0.019   0.4040  -0.5188  -0.0442
 HX3  C2   C   CR6   0  -0.046   0.9952   0.7346  -0.1246
 HX3  C3   C   CR16  0  -0.209   0.1815   1.8586  -0.0560
 HX3  C4   C   CR16  0  -0.348  -1.1842   1.7343   0.0907
 HX3  C5   C   CR6   0   0.371  -1.7847   0.4687   0.1757
 HX3  C6   C   CR16  0  -0.296  -0.9658  -0.6618   0.1009
 HX3  CL7  CL  CL    0  -0.109   1.3762  -1.9436  -0.1309
 HX3  CL8  CL  CL    0  -0.121   2.7027   0.9141  -0.3128
 HX3  N9   N   NH1   0  -0.571  -3.1372   0.3753   0.3663
 HX3  N10  N   NH2   0  -0.644  -3.7597  -0.8482   0.1690
 HX3  H1   H   HCR6  0   0.282   0.6241   2.8436  -0.1219
 HX3  H2   H   HCR6  0   0.271  -1.7956   2.6269   0.1419
 HX3  H3   H   HCR6  0   0.283  -1.4020  -1.6484   0.1570
 HX3  H4   H   HNH1  0   0.382  -3.6697   1.2037   0.1405
 HX3  H5   H   HNH2  0   0.372  -4.4691  -0.9719   0.8777
 HX3  H6   H   HNH2  0   0.364  -4.2167  -0.8722  -0.7354

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
 HX3  N10  N9   single    1.387  0.020  1.387
 HX3  N9   C5   single    1.369  0.020  1.369
 HX3  C4   C5   aromatic  1.403  0.020  1.403
 HX3  C4   C3   aromatic  1.379  0.020  1.379
 HX3  C5   C6   aromatic  1.398  0.020  1.398
 HX3  C3   C2   aromatic  1.389  0.020  1.389
 HX3  C6   C1   aromatic  1.385  0.020  1.385
 HX3  C2   C1   aromatic  1.388  0.020  1.388
 HX3  C2   CL8  single    1.727  0.020  1.727
 HX3  C1   CL7  single    1.727  0.020  1.727
 HX3  C3   H1   single    0.930  0.020  1.080
 HX3  C4   H2   single    0.930  0.020  1.080
 HX3  C6   H3   single    0.930  0.020  1.080
 HX3  N9   H4   single    0.890  0.020  1.040
 HX3  N10  H5   single    0.890  0.020  1.040
 HX3  N10  H6   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
 HX3  CL7  C1   C6   118.48  3.000
 HX3  CL7  C1   C2   120.15  3.000
 HX3  C6   C1   C2   121.36  3.000
 HX3  CL8  C2   C3   120.02  3.000
 HX3  CL8  C2   C1   121.41  3.000
 HX3  C3   C2   C1   118.57  3.000
 HX3  H1   C3   C4   119.58  3.000
 HX3  H1   C3   C2   119.60  3.000
 HX3  C4   C3   C2   120.82  3.000
 HX3  H2   C4   C5   119.92  3.000
 HX3  H2   C4   C3   119.32  3.000
 HX3  C5   C4   C3   120.76  3.000
 HX3  N9   C5   C6   122.07  3.000
 HX3  C6   C5   C4   118.38  3.000
 HX3  N9   C5   C4   119.52  3.000
 HX3  H3   C6   C5   119.95  3.000
 HX3  H3   C6   C1   119.94  3.000
 HX3  C5   C6   C1   120.11  3.000
 HX3  H4   N9   N10  117.06  3.000
 HX3  H4   N9   C5   115.70  3.000
 HX3  N10  N9   C5   118.93  3.000
 HX3  H6   N10  H5   107.84  3.000
 HX3  H6   N10  N9   110.50  3.000
 HX3  H5   N10  N9   108.87  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
 HX3  CONST_01  C4   C5  C6  C1    0.00  0.0  0
 HX3  CONST_02  C4   C3  C2  C1    0.00  0.0  0
 HX3  CONST_03  C5   C4  C3  C2    0.00  0.0  0
 HX3  CONST_04  C5   C6  C1  C2    0.00  0.0  0
 HX3  CONST_05  C6   C5  C4  C3    0.00  0.0  0
 HX3  CONST_06  C6   C1  C2  C3    0.00  0.0  0
 HX3  CONST_07  N9   C5  C6  C1  180.00  0.0  0
 HX3  CONST_08  N9   C5  C4  C3  180.00  0.0  0
 HX3  CONST_09  CL7  C1  C2  C3  180.00  0.0  0
 HX3  CONST_10  CL8  C2  C3  C4  180.00  0.0  0
 HX3  CONST_11  CL7  C1  C6  C5  180.00  0.0  0
 HX3  CONST_12  CL8  C2  C1  C6  180.00  0.0  0
 HX3  CONST_13  H1   C3  C2  C1  180.00  0.0  0
 HX3  CONST_14  H2   C4  C3  C2  180.00  0.0  0
 HX3  CONST_15  H3   C6  C1  C2  180.00  0.0  0
 HX3  CONST_16  N10  N9  C5  C4  180.00  0.0  0

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
 HX3  plan-1  C1   0.020
 HX3  plan-1  C2   0.020
 HX3  plan-1  C3   0.020
 HX3  plan-1  C4   0.020
 HX3  plan-1  C5   0.020
 HX3  plan-1  C6   0.020
 HX3  plan-1  CL7  0.020
 HX3  plan-1  CL8  0.020
 HX3  plan-1  N9   0.020
 HX3  plan-1  H1   0.020
 HX3  plan-1  H2   0.020
 HX3  plan-1  H3   0.020
 HX3  plan-2  C5   0.020
 HX3  plan-2  N9   0.020
 HX3  plan-2  N10  0.020
 HX3  plan-2  H4   0.020

