# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 02:35:46 2020
#   Inital geometry file: a 61 line input string
#   Ligand name: [2-(2,4-dichlorophenyl)hydrazinyl](oxo)acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)C(=O)NNc1ccc(Cl)cc1Cl
#
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
 4Z1  4Z1  '[2-(2,4-dichlorophenyl)hydrazinyl](oxo)acetic acid'  ligand  20  15  .  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_4Z1
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
 4Z1  C10   C   CR16   0  -0.200  -1.7311  -1.6717   0.3244
 4Z1  C13   C   CR16   0  -0.171  -2.6649   0.5392   0.2039
 4Z1  O01   O   O      0  -0.584   4.2256  -1.4646  -0.7274
 4Z1  C02   C   C      0   0.347   3.9282  -1.0104   0.3915
 4Z1  O03   O   OC    -1  -0.570   4.5124  -1.1423   1.4710
 4Z1  C04   C   C      0   0.354   2.6319  -0.1500   0.4442
 4Z1  O05   O   O      0  -0.460   2.2260   0.4032   1.4469
 4Z1  N06   N   NH1    0  -0.491   1.9868  -0.0796  -0.7440
 4Z1  N07   N   NH1    0  -0.533   0.8534   0.6635  -0.9140
 4Z1  C08   C   CR6    0   0.434  -0.3378   0.1707  -0.4138
 4Z1  C09   C   CR16   0  -0.324  -0.5160  -1.1830  -0.1206
 4Z1  C11   C   CR6    0  -0.074  -2.8022  -0.8083   0.4875
 4Z1  CL12  CL  CL     0  -0.131  -4.3261  -1.4110   1.0514
 4Z1  C14   C   CR6    0  -0.141  -1.4430   1.0111  -0.2427
 4Z1  CL15  CL  CL     0  -0.113  -1.2875   2.7026  -0.5983
 4Z1  H1    H   HCR6   0   0.284  -1.8348  -2.7256   0.5423
 4Z1  H2    H   HCR6   0   0.298  -3.4943   1.2215   0.3288
 4Z1  H4    H   HNH1   0   0.406   2.3931  -0.5141  -1.5576
 4Z1  H5    H   HNH1   0   0.388   0.9996   1.6572  -0.8044
 4Z1  H6    H   HCR6   0   0.280   0.3103  -1.8694  -0.2435

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
 4Z1  CL12  C11   single    1.733  0.020  1.733
 4Z1  C10   C11   aromatic  1.385  0.020  1.385
 4Z1  C10   C09   aromatic  1.383  0.020  1.383
 4Z1  C11   C13   aromatic  1.384  0.020  1.384
 4Z1  C09   C08   aromatic  1.397  0.020  1.397
 4Z1  O05   C04   double    1.215  0.020  1.215
 4Z1  C13   C14   aromatic  1.384  0.020  1.384
 4Z1  N06   C04   single    1.354  0.020  1.354
 4Z1  N06   N07   single    1.366  0.020  1.366
 4Z1  C08   C14   aromatic  1.399  0.020  1.399
 4Z1  C08   N07   single    1.383  0.020  1.383
 4Z1  C04   C02   single    1.557  0.020  1.557
 4Z1  O01   C02   deloc     1.244  0.020  1.244
 4Z1  C14   CL15  single    1.735  0.020  1.735
 4Z1  C02   O03   deloc     1.234  0.020  1.234
 4Z1  C10   H1    single    0.930  0.020  1.080
 4Z1  C13   H2    single    0.930  0.020  1.080
 4Z1  N06   H4    single    0.860  0.020  1.020
 4Z1  N07   H5    single    0.890  0.020  1.040
 4Z1  C09   H6    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
 4Z1  H1    C10  C11  120.63  3.000
 4Z1  H1    C10  C09  119.57  3.000
 4Z1  C11   C10  C09  119.80  3.000
 4Z1  H2    C13  C14  119.96  3.000
 4Z1  H2    C13  C11  120.98  3.000
 4Z1  C14   C13  C11  119.06  3.000
 4Z1  C04   C02  O03  115.06  3.000
 4Z1  O03   C02  O01  129.39  3.000
 4Z1  C04   C02  O01  115.56  3.000
 4Z1  N06   C04  O05  122.78  3.000
 4Z1  N06   C04  C02  113.32  3.000
 4Z1  O05   C04  C02  123.90  3.000
 4Z1  H4    N06  N07  117.95  3.000
 4Z1  H4    N06  C04  119.60  3.000
 4Z1  N07   N06  C04  122.20  3.000
 4Z1  H5    N07  C08  115.84  3.000
 4Z1  H5    N07  N06  113.67  3.000
 4Z1  C08   N07  N06  118.42  3.000
 4Z1  C14   C08  C09  117.12  3.000
 4Z1  C14   C08  N07  120.71  3.000
 4Z1  C09   C08  N07  122.10  3.000
 4Z1  H6    C09  C08  119.61  3.000
 4Z1  H6    C09  C10  118.92  3.000
 4Z1  C08   C09  C10  121.47  3.000
 4Z1  CL12  C11  C13  119.50  3.000
 4Z1  C13   C11  C10  120.40  3.000
 4Z1  CL12  C11  C10  120.10  3.000
 4Z1  CL15  C14  C08  119.32  3.000
 4Z1  CL15  C14  C13  118.53  3.000
 4Z1  C08   C14  C13  122.15  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
 4Z1  CONST_01  C14   C13  C11  C10      0.00   0.0  0
 4Z1  CONST_02  C14   C08  C09  C10      0.00   0.0  0
 4Z1  CONST_03  C09   C10  C11  C13      0.00   0.0  0
 4Z1  CONST_04  C09   C08  C14  C13      0.00   0.0  0
 4Z1  CONST_05  C11   C10  C09  C08      0.00   0.0  0
 4Z1  CONST_06  C11   C13  C14  C08      0.00   0.0  0
 4Z1  CONST_07  N07   C08  C09  C10    180.00   0.0  0
 4Z1  CONST_08  N07   C08  C14  C13    180.00   0.0  0
 4Z1  CONST_09  CL12  C11  C10  C09    180.00   0.0  0
 4Z1  CONST_10  CL15  C14  C08  C09    180.00   0.0  0
 4Z1  CONST_11  CL15  C14  C13  C11    180.00   0.0  0
 4Z1  CONST_12  C14   C13  C11  CL12   180.00   0.0  0
 4Z1  CONST_13  H2    C13  C11  C10    180.00   0.0  0
 4Z1  CONST_14  H1    C10  C11  C13    180.00   0.0  0
 4Z1  CONST_15  H6    C09  C10  C11    180.00   0.0  0
 4Z1  CONST_21  N07   N06  C04  C02    180.00   0.0  0
 4Z1  CONST_22  N07   N06  C04  O05      0.00   0.0  0
 4Z1  Var_01    O05   C04  C02  O01   -177.44  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
 4Z1  plan-1  C10   0.020
 4Z1  plan-1  C13   0.020
 4Z1  plan-1  N07   0.020
 4Z1  plan-1  C08   0.020
 4Z1  plan-1  C09   0.020
 4Z1  plan-1  C11   0.020
 4Z1  plan-1  CL12  0.020
 4Z1  plan-1  C14   0.020
 4Z1  plan-1  CL15  0.020
 4Z1  plan-1  H1    0.020
 4Z1  plan-1  H2    0.020
 4Z1  plan-1  H6    0.020
 4Z1  plan-2  C02   0.020
 4Z1  plan-2  C04   0.020
 4Z1  plan-2  O05   0.020
 4Z1  plan-2  N06   0.020
 4Z1  plan-2  N07   0.020
 4Z1  plan-2  H4    0.020
 4Z1  plan-3  N06   0.020
 4Z1  plan-3  N07   0.020
 4Z1  plan-3  C08   0.020
 4Z1  plan-3  H5    0.020
 4Z1  plan-4  O01   0.020
 4Z1  plan-4  C02   0.020
 4Z1  plan-4  O03   0.020
 4Z1  plan-4  C04   0.020

