# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 02:17:36 2020
#   Inital geometry file: a 60 line input string
#   Ligand name: (2E)-N-(2-bromophenyl)-2-(hydroxyimino)acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O\N=C\C(=O)Nc1ccccc1Br
#
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
 4Z3  4Z3  (2E)-N-(2-bromophenyl)-2-(hydroxyimino)acetamide  ligand  20  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 OK
;

data_comp_4Z3
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
 4Z3  C10   C   CR16  0  -0.252   2.7166   2.3208  -0.0938
 4Z3  O01   O   OH1   0  -0.523  -5.1880  -1.1223   0.1152
 4Z3  N02   N   N     0  -0.055  -4.2468  -0.2594  -0.3035
 4Z3  C03   C   C1    0  -0.185  -3.1244  -0.4280   0.2605
 4Z3  C04   C   C     0   0.502  -2.0214   0.4819  -0.1469
 4Z3  O05   O   O     0  -0.454  -2.1501   1.3686  -0.9670
 4Z3  N06   N   NH1   0  -0.758  -0.8593   0.2060   0.4964
 4Z3  C07   C   CR6   0   0.392   0.3352   0.9132   0.2855
 4Z3  C08   C   CR16  0  -0.273   0.3774   2.2950   0.4533
 4Z3  C09   C   CR16  0  -0.256   1.5555   2.9953   0.2575
 4Z3  C11   C   CR16  0  -0.240   2.6974   0.9444  -0.2560
 4Z3  C12   C   CR6   0  -0.164   1.5082   0.2512  -0.0780
 4Z3  BR13  BR  BR    0  -0.023   1.4920  -1.6155  -0.3448
 4Z3  H1    H   HCR6  0   0.273   3.6416   2.8616  -0.2419
 4Z3  H2    H   HOH1  0   0.488  -5.9773  -0.8900  -0.3879
 4Z3  H4    H   H     0   0.277  -2.9493  -1.1981   1.0105
 4Z3  H6    H   HNH1  0   0.418  -0.8324  -0.5857   1.1220
 4Z3  H7    H   HCR6  0   0.278  -0.5185   2.8182   0.7578
 4Z3  H8    H   HCR6  0   0.271   1.5685   4.0684   0.3913
 4Z3  H9    H   HCR6  0   0.284   3.6020   0.4194  -0.5314

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
 4Z3  C09  C08   aromatic  1.384  0.020  1.384
 4Z3  C09  C10   aromatic  1.388  0.020  1.388
 4Z3  C08  C07   aromatic  1.393  0.020  1.393
 4Z3  C10  C11   aromatic  1.386  0.020  1.386
 4Z3  O01  N02   single    1.344  0.020  1.344
 4Z3  C07  N06   single    1.404  0.020  1.404
 4Z3  C07  C12   aromatic  1.395  0.020  1.395
 4Z3  N06  C04   single    1.357  0.020  1.357
 4Z3  N02  C03   double    1.267  0.020  1.267
 4Z3  C11  C12   aromatic  1.388  0.020  1.388
 4Z3  C12  BR13  single    1.886  0.020  1.886
 4Z3  C04  C03   single    1.487  0.020  1.487
 4Z3  C04  O05   double    1.215  0.020  1.215
 4Z3  C10  H1    single    0.930  0.020  1.080
 4Z3  O01  H2    single    0.850  0.020  0.980
 4Z3  C03  H4    single    0.930  0.020  1.080
 4Z3  N06  H6    single    0.860  0.020  1.020
 4Z3  C08  H7    single    0.930  0.020  1.080
 4Z3  C09  H8    single    0.930  0.020  1.080
 4Z3  C11  H9    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
 4Z3  H1    C10  C11  119.50  3.000
 4Z3  H1    C10  C09  120.46  3.000
 4Z3  C11   C10  C09  120.04  3.000
 4Z3  H2    O01  N02  104.84  3.000
 4Z3  C03   N02  O01  113.34  3.000
 4Z3  H4    C03  C04  120.14  3.000
 4Z3  H4    C03  N02  122.89  3.000
 4Z3  C04   C03  N02  116.98  3.000
 4Z3  N06   C04  O05  124.01  3.000
 4Z3  O05   C04  C03  123.59  3.000
 4Z3  N06   C04  C03  112.40  3.000
 4Z3  H6    N06  C07  117.74  3.000
 4Z3  H6    N06  C04  118.44  3.000
 4Z3  C07   N06  C04  123.72  3.000
 4Z3  C12   C07  C08  118.47  3.000
 4Z3  C12   C07  N06  121.03  3.000
 4Z3  C08   C07  N06  120.49  3.000
 4Z3  H7    C08  C09  120.01  3.000
 4Z3  H7    C08  C07  119.27  3.000
 4Z3  C09   C08  C07  120.71  3.000
 4Z3  H8    C09  C08  119.64  3.000
 4Z3  H8    C09  C10  120.23  3.000
 4Z3  C08   C09  C10  120.12  3.000
 4Z3  H9    C11  C12  120.46  3.000
 4Z3  H9    C11  C10  120.01  3.000
 4Z3  C12   C11  C10  119.53  3.000
 4Z3  BR13  C12  C11  118.92  3.000
 4Z3  BR13  C12  C07  119.96  3.000
 4Z3  C11   C12  C07  121.12  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
 4Z3  CONST_01  C07   C08  C09  C10     0.00   0.0  0
 4Z3  CONST_02  C07   C12  C11  C10     0.00   0.0  0
 4Z3  CONST_03  C11   C10  C09  C08     0.00   0.0  0
 4Z3  CONST_04  C11   C12  C07  C08     0.00   0.0  0
 4Z3  CONST_05  C12   C07  C08  C09     0.00   0.0  0
 4Z3  CONST_06  C12   C11  C10  C09     0.00   0.0  0
 4Z3  CONST_07  BR13  C12  C11  C10   180.00   0.0  0
 4Z3  CONST_08  C09   C08  C07  N06   180.00   0.0  0
 4Z3  CONST_09  C11   C12  C07  N06   180.00   0.0  0
 4Z3  CONST_10  BR13  C12  C07  C08   180.00   0.0  0
 4Z3  CONST_11  H7    C08  C09  C10   180.00   0.0  0
 4Z3  CONST_12  H8    C09  C08  C07   180.00   0.0  0
 4Z3  CONST_13  H9    C11  C12  C07   180.00   0.0  0
 4Z3  CONST_14  H1    C10  C09  C08   180.00   0.0  0
 4Z3  CONST_18  C07   N06  C04  C03   180.00   0.0  0
 4Z3  CONST_19  C07   N06  C04  O05     0.00   0.0  0
 4Z3  Var_01    C04   C03  N02  O01   179.79   0.0  2
 4Z3  Var_02    N06   C04  C03  N02  -178.98  30.0  3

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
 4Z3  plan-1  C10   0.020
 4Z3  plan-1  N06   0.020
 4Z3  plan-1  C07   0.020
 4Z3  plan-1  C08   0.020
 4Z3  plan-1  C09   0.020
 4Z3  plan-1  C11   0.020
 4Z3  plan-1  C12   0.020
 4Z3  plan-1  BR13  0.020
 4Z3  plan-1  H1    0.020
 4Z3  plan-1  H7    0.020
 4Z3  plan-1  H8    0.020
 4Z3  plan-1  H9    0.020
 4Z3  plan-2  C03   0.020
 4Z3  plan-2  C04   0.020
 4Z3  plan-2  O05   0.020
 4Z3  plan-2  N06   0.020
 4Z3  plan-2  C07   0.020
 4Z3  plan-2  H6    0.020
 4Z3  plan-3  O01   0.020
 4Z3  plan-3  N02   0.020
 4Z3  plan-3  C03   0.020
 4Z3  plan-3  C04   0.020
 4Z3  plan-3  H4    0.020

