# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 00:42:01 2020
#   Inital geometry file: a 62 line input string
#   Ligand name: (~{E})-3-(2-chlorophenyl)-~{N}-oxidanyl-prop-2-enamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: ONC(=O)\C=C\c1ccccc1Cl
#
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
 TB8  TB8  (~{E})-3-(2-chlorophenyl)-~{N}-oxidanyl-prop-2-enamide  ligand  21  13  .  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_TB8
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
 TB8  CL1  CL  CL    0  -0.121  -1.8810  -2.0855   0.3064
 TB8  C10  C   CR6   0  -0.113  -2.0923  -0.3748   0.1090
 TB8  C09  C   CR16  0  -0.192  -3.3800   0.1300   0.2024
 TB8  C08  C   CR16  0  -0.270  -3.5921   1.4927   0.0686
 TB8  C07  C   CR16  0  -0.225  -2.5163   2.3418  -0.1576
 TB8  C06  C   CR16  0  -0.325  -1.2376   1.8236  -0.2494
 TB8  C05  C   CR6   0   0.211  -0.9870   0.4536  -0.1126
 TB8  C04  C   C1    0  -0.230   0.3673  -0.0857  -0.2163
 TB8  C03  C   C1    0  -0.405   1.4880   0.6041   0.0058
 TB8  C02  C   C     0   0.539   2.8103  -0.0427  -0.1585
 TB8  O01  O   O     0  -0.474   2.9664  -1.2058  -0.4905
 TB8  N12  N   NH1   0  -0.393   3.8307   0.7907   0.1360
 TB8  O13  O   OH1   0  -0.540   5.1071   0.4141  -0.1457
 TB8  H1   H   HCR6  0   0.284  -4.2113  -0.5381   0.3806
 TB8  H2   H   HCR6  0   0.274  -4.5975   1.8857   0.1381
 TB8  H3   H   HCR6  0   0.269  -2.6746   3.4056  -0.2712
 TB8  H4   H   HCR6  0   0.266  -0.4115   2.4930  -0.4511
 TB8  H5   H   H     0   0.268   0.4621  -1.1298  -0.4915
 TB8  H6   H   H     0   0.277   1.4628   1.6413   0.3210
 TB8  H7   H   HNH1  0   0.417   3.6983   1.7884   0.2254
 TB8  H8   H   HOH1  0   0.480   5.4883   0.1131   0.6891

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
 TB8  C08  C09  aromatic  1.386  0.020  1.386
 TB8  C08  C07  aromatic  1.389  0.020  1.389
 TB8  C09  C10  aromatic  1.386  0.020  1.386
 TB8  C07  C06  aromatic  1.383  0.020  1.383
 TB8  C10  CL1  single    1.735  0.020  1.735
 TB8  C10  C05  aromatic  1.399  0.020  1.399
 TB8  C06  C05  aromatic  1.399  0.020  1.399
 TB8  C05  C04  single    1.461  0.020  1.461
 TB8  C03  C04  double    1.335  0.020  1.335
 TB8  C03  C02  single    1.481  0.020  1.481
 TB8  O13  N12  single    1.360  0.020  1.360
 TB8  N12  C02  single    1.350  0.020  1.350
 TB8  C02  O01  double    1.220  0.020  1.220
 TB8  C09  H1   single    0.930  0.020  1.080
 TB8  C08  H2   single    0.930  0.020  1.080
 TB8  C07  H3   single    0.930  0.020  1.080
 TB8  C06  H4   single    0.930  0.020  1.080
 TB8  C04  H5   single    0.930  0.020  1.080
 TB8  C03  H6   single    0.930  0.020  1.080
 TB8  N12  H7   single    0.890  0.020  1.040
 TB8  O13  H8   single    0.850  0.020  0.980

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
 TB8  C05  C10  C09  121.93  3.000
 TB8  C05  C10  CL1  120.37  3.000
 TB8  C09  C10  CL1  117.68  3.000
 TB8  H1   C09  C08  120.39  3.000
 TB8  H1   C09  C10  120.02  3.000
 TB8  C08  C09  C10  119.60  3.000
 TB8  H2   C08  C07  120.55  3.000
 TB8  H2   C08  C09  119.56  3.000
 TB8  C07  C08  C09  119.89  3.000
 TB8  H3   C07  C06  119.80  3.000
 TB8  H3   C07  C08  120.33  3.000
 TB8  C06  C07  C08  119.86  3.000
 TB8  H4   C06  C05  119.15  3.000
 TB8  H4   C06  C07  119.11  3.000
 TB8  C05  C06  C07  121.74  3.000
 TB8  C04  C05  C06  121.35  3.000
 TB8  C04  C05  C10  121.66  3.000
 TB8  C06  C05  C10  116.98  3.000
 TB8  H5   C04  C03  117.82  3.000
 TB8  H5   C04  C05  117.03  3.000
 TB8  C03  C04  C05  125.15  3.000
 TB8  H6   C03  C02  118.08  3.000
 TB8  H6   C03  C04  121.55  3.000
 TB8  C02  C03  C04  120.36  3.000
 TB8  N12  C02  O01  123.46  3.000
 TB8  O01  C02  C03  124.12  3.000
 TB8  N12  C02  C03  112.39  3.000
 TB8  H7   N12  O13  114.50  3.000
 TB8  H7   N12  C02  122.00  3.000
 TB8  O13  N12  C02  119.55  3.000
 TB8  H8   O13  N12  106.12  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
 TB8  CONST_01  C07  C08  C09  C10     0.00   0.0  0
 TB8  CONST_02  C07  C06  C05  C10     0.00   0.0  0
 TB8  CONST_03  C06  C07  C08  C09     0.00   0.0  0
 TB8  CONST_04  C06  C05  C10  C09     0.00   0.0  0
 TB8  CONST_05  C05  C10  C09  C08     0.00   0.0  0
 TB8  CONST_06  C05  C06  C07  C08     0.00   0.0  0
 TB8  CONST_07  C08  C09  C10  CL1   180.00   0.0  0
 TB8  CONST_08  C06  C05  C10  CL1   180.00   0.0  0
 TB8  CONST_09  C04  C05  C10  C09   180.00   0.0  0
 TB8  CONST_10  C04  C05  C06  C07   180.00   0.0  0
 TB8  CONST_11  H2   C08  C09  C10   180.00   0.0  0
 TB8  CONST_12  H4   C06  C05  C10   180.00   0.0  0
 TB8  CONST_13  H3   C07  C08  C09   180.00   0.0  0
 TB8  CONST_14  H1   C09  C08  C07   180.00   0.0  0
 TB8  CONST_15  O13  N12  C02  C03   180.00   0.0  0
 TB8  CONST_16  O13  N12  C02  O01     0.00   0.0  0
 TB8  CONST_17  H7   N12  C02  C03     0.00   0.0  0
 TB8  Var_01    C03  C04  C05  C10  -157.07  30.0  2
 TB8  Var_02    C02  C03  C04  C05  -178.68   0.0  2
 TB8  Var_03    N12  C02  C03  C04  -178.57  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
 TB8  plan-1  CL1  0.020
 TB8  plan-1  C10  0.020
 TB8  plan-1  C09  0.020
 TB8  plan-1  C08  0.020
 TB8  plan-1  C07  0.020
 TB8  plan-1  C06  0.020
 TB8  plan-1  C05  0.020
 TB8  plan-1  C04  0.020
 TB8  plan-1  H1   0.020
 TB8  plan-1  H2   0.020
 TB8  plan-1  H3   0.020
 TB8  plan-1  H4   0.020
 TB8  plan-2  C03  0.020
 TB8  plan-2  C02  0.020
 TB8  plan-2  O01  0.020
 TB8  plan-2  N12  0.020
 TB8  plan-2  O13  0.020
 TB8  plan-2  H7   0.020
 TB8  plan-3  C05  0.020
 TB8  plan-3  C04  0.020
 TB8  plan-3  C03  0.020
 TB8  plan-3  C02  0.020
 TB8  plan-3  H5   0.020
 TB8  plan-3  H6   0.020

