# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 18:53:12 2021
#   Inital geometry file: a 52 line input string
#   Ligand name: 2,4-bis(oxidanyl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)c1ccc(O)cc1O
#
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
 NLZ  NLZ  2,4-bis(oxidanyl)benzamide  ligand  18  11  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_NLZ
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
 NLZ  C10  C  C     0   0.576  40.6385  -49.0786  -11.1685
 NLZ  O08  O  OH1   0  -0.635  39.0470  -47.5797  -12.9691
 NLZ  C07  C  CR6   0   0.378  39.2767  -47.0840  -11.7565
 NLZ  C06  C  CR16  0  -0.437  38.7134  -45.8501  -11.4426
 NLZ  C05  C  CR6   0   0.379  38.9135  -45.2861  -10.1920
 NLZ  O09  O  OH1   0  -0.620  38.3413  -44.0999   -9.9476
 NLZ  C04  C  CR16  0  -0.397  39.6873  -45.9521   -9.2341
 NLZ  C03  C  CR16  0  -0.264  40.2420  -47.1707   -9.5525
 NLZ  C02  C  CR6   0  -0.215  40.0623  -47.7712  -10.8023
 NLZ  O11  O  O     0  -0.543  40.4242  -49.5673  -12.2921
 NLZ  N01  N  NH2   0  -0.817  41.3870  -49.7317  -10.2788
 NLZ  H08  H  HOH1  0   0.475  39.5185  -48.4549  -13.0030
 NLZ  H06  H  HCR6  0   0.274  38.1122  -45.3361  -12.1825
 NLZ  H09  H  HOH1  0   0.480  38.5307  -43.8097   -9.0477
 NLZ  H04  H  HCR6  0   0.277  39.8479  -45.5201   -8.2540
 NLZ  H03  H  HCR6  0   0.257  40.8314  -47.6571   -8.7863
 NLZ  H01  H  HNH2  0   0.411  41.7861  -50.6221  -10.5277
 NLZ  H1A  H  HNH2  0   0.420  41.6178  -49.3694   -9.3717

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
 NLZ  O08  C07  single    1.330  0.020  1.330
 NLZ  O11  C10  double    1.244  0.020  1.244
 NLZ  C07  C06  aromatic  1.392  0.020  1.392
 NLZ  C07  C02  aromatic  1.414  0.020  1.414
 NLZ  C06  C05  aromatic  1.386  0.020  1.386
 NLZ  C10  C02  single    1.475  0.020  1.475
 NLZ  C10  N01  single    1.334  0.020  1.334
 NLZ  C02  C03  aromatic  1.398  0.020  1.398
 NLZ  C05  O09  single    1.339  0.020  1.339
 NLZ  C05  C04  aromatic  1.400  0.020  1.400
 NLZ  C03  C04  aromatic  1.376  0.020  1.376
 NLZ  O08  H08  single    0.850  0.020  0.980
 NLZ  C06  H06  single    0.930  0.020  1.080
 NLZ  O09  H09  single    0.850  0.020  0.980
 NLZ  C04  H04  single    0.930  0.020  1.080
 NLZ  C03  H03  single    0.930  0.020  1.080
 NLZ  N01  H01  single    0.860  0.020  1.020
 NLZ  N01  H1A  single    0.860  0.020  1.020

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
 NLZ  N01  C10  O11  120.46  3.000
 NLZ  N01  C10  C02  119.19  3.000
 NLZ  O11  C10  C02  120.35  3.000
 NLZ  H08  O08  C07  106.09  3.000
 NLZ  C02  C07  C06  120.22  3.000
 NLZ  C02  C07  O08  122.01  3.000
 NLZ  C06  C07  O08  117.77  3.000
 NLZ  H06  C06  C05  120.22  3.000
 NLZ  H06  C06  C07  119.42  3.000
 NLZ  C05  C06  C07  120.36  3.000
 NLZ  C04  C05  O09  122.18  3.000
 NLZ  C04  C05  C06  120.23  3.000
 NLZ  O09  C05  C06  117.59  3.000
 NLZ  H09  O09  C05  110.67  3.000
 NLZ  H04  C04  C03  120.18  3.000
 NLZ  H04  C04  C05  120.76  3.000
 NLZ  C03  C04  C05  119.06  3.000
 NLZ  H03  C03  C02  120.66  3.000
 NLZ  H03  C03  C04  116.98  3.000
 NLZ  C02  C03  C04  122.36  3.000
 NLZ  C03  C02  C07  117.77  3.000
 NLZ  C03  C02  C10  123.53  3.000
 NLZ  C07  C02  C10  118.70  3.000
 NLZ  H1A  N01  H01  116.84  3.000
 NLZ  H1A  N01  C10  123.72  3.000
 NLZ  H01  N01  C10  119.38  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
 NLZ  CONST_01  C04  C05  C06  C07    0.00   0.0  0
 NLZ  CONST_02  C04  C03  C02  C07    0.00   0.0  0
 NLZ  CONST_03  C03  C02  C07  C06    0.00   0.0  0
 NLZ  CONST_04  C03  C04  C05  C06    0.00   0.0  0
 NLZ  CONST_05  C02  C07  C06  C05    0.00   0.0  0
 NLZ  CONST_06  C02  C03  C04  C05    0.00   0.0  0
 NLZ  CONST_07  C06  C07  C02  C10  180.00   0.0  0
 NLZ  CONST_08  C04  C03  C02  C10  180.00   0.0  0
 NLZ  CONST_09  C05  C06  C07  O08  180.00   0.0  0
 NLZ  CONST_10  C03  C02  C07  O08  180.00   0.0  0
 NLZ  CONST_11  O09  C05  C06  C07  180.00   0.0  0
 NLZ  CONST_12  C03  C04  C05  O09  180.00   0.0  0
 NLZ  CONST_13  H03  C03  C02  C07  180.00   0.0  0
 NLZ  CONST_14  H04  C04  C05  C06  180.00   0.0  0
 NLZ  CONST_15  H06  C06  C05  C04  180.00   0.0  0
 NLZ  CONST_16  H01  N01  C10  C02  180.00   0.0  0
 NLZ  CONST_17  H1A  N01  C10  C02    0.00   0.0  0
 NLZ  Var_01    O11  C10  C02  C07   -0.63  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
 NLZ  plan-1  C10  0.020
 NLZ  plan-1  O08  0.020
 NLZ  plan-1  C07  0.020
 NLZ  plan-1  C06  0.020
 NLZ  plan-1  C05  0.020
 NLZ  plan-1  O09  0.020
 NLZ  plan-1  C04  0.020
 NLZ  plan-1  C03  0.020
 NLZ  plan-1  C02  0.020
 NLZ  plan-1  H06  0.020
 NLZ  plan-1  H04  0.020
 NLZ  plan-1  H03  0.020
 NLZ  plan-2  C10  0.020
 NLZ  plan-2  C02  0.020
 NLZ  plan-2  O11  0.020
 NLZ  plan-2  N01  0.020
 NLZ  plan-2  H01  0.020
 NLZ  plan-2  H1A  0.020

