# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 15:19:54 2022
#   Inital geometry file: a 107 line input string
#   Ligand name: 4-[2-[2-hydroxyethyl(phenyl)amino]-2-oxidanylidene-ethyl]-~{N}-oxidanyl-benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCCN(C(=O)Cc1ccc(cc1)C(=O)NO)c2ccccc2
#
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
 5OJ  5OJ  4-[2-[2-hydroxyethyl(phenyl)amino]-2-oxidanylidene-ethyl]-~{N}-oxidanyl-benzamide  ligand  41  23  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_5OJ
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
 5OJ  O4   O  O     0  -0.471   0.8442  -1.0238  -0.2381
 5OJ  C7   C  C     0   0.559   1.2052   0.1074  -0.5115
 5OJ  N2   N  NT    0  -0.565   2.5155   0.4625  -0.5132
 5OJ  C14  C  CH2   0  -0.371   2.9993   1.7963  -0.8517
 5OJ  C15  C  CH2   0  -0.135   3.0967   2.7318   0.3373
 5OJ  O3   O  OH1   0  -0.656   4.0534   2.2328   1.2381
 5OJ  C8   C  CR6   0   0.332   3.4790  -0.5326  -0.1830
 5OJ  C13  C  CR16  0  -0.247   3.6079  -0.9869   1.1235
 5OJ  C12  C  CR16  0  -0.269   4.5473  -1.9601   1.4280
 5OJ  C11  C  CR16  0  -0.256   5.3726  -2.4733   0.4339
 5OJ  C10  C  CR16  0  -0.260   5.2488  -2.0122  -0.8689
 5OJ  C9   C  CR16  0  -0.277   4.2969  -1.0489  -1.1791
 5OJ  C6   C  CH2   0  -0.719   0.1987   1.1801  -0.9037
 5OJ  C5   C  CR6   0   0.181  -1.2013   0.7703  -0.5612
 5OJ  C4   C  CR16  0  -0.290  -1.7325   1.0699   0.6900
 5OJ  C3   C  CR16  0  -0.254  -3.0183   0.6836   1.0269
 5OJ  C16  C  CR16  0  -0.295  -1.9901   0.0757  -1.4704
 5OJ  C17  C  CR16  0  -0.296  -3.2843  -0.3014  -1.1457
 5OJ  C2   C  CR6   0  -0.066  -3.8128   0.0052   0.1060
 5OJ  C1   C  C     0   0.480  -5.1848  -0.4035   0.5272
 5OJ  O1   O  O     0  -0.475  -5.4566  -0.6792   1.6839
 5OJ  N1   N  NH1   0  -0.388  -6.0928  -0.4028  -0.4648
 5OJ  O2   O  OH1   0  -0.555  -7.3318  -0.9228  -0.2580
 5OJ  H1   H  HCH2  0   0.275   3.9817   1.6911  -1.3148
 5OJ  H2   H  HCH2  0   0.268   2.3608   2.2482  -1.6096
 5OJ  H3   H  HCH2  0   0.205   3.3673   3.7258  -0.0430
 5OJ  H4   H  HCH2  0   0.196   2.1107   2.8304   0.8096
 5OJ  H5   H  HOH1  0   0.456   4.0236   2.7672   2.0367
 5OJ  H6   H  HCR6  0   0.252   2.9792  -0.5730   1.9003
 5OJ  H7   H  HCR6  0   0.257   4.6417  -2.3133   2.4466
 5OJ  H8   H  HCR6  0   0.257   6.1104  -3.2276   0.6748
 5OJ  H9   H  HCR6  0   0.258   5.8872  -2.4058  -1.6489
 5OJ  H10  H  HCR6  0   0.262   4.1904  -0.6994  -2.1988
 5OJ  H11  H  HCH2  0   0.286   0.4338   2.1305  -0.4229
 5OJ  H12  H  HCH2  0   0.306   0.2933   1.3545  -1.9800
 5OJ  H13  H  HCR6  0   0.252  -1.1352   1.6137   1.4123
 5OJ  H14  H  HCR6  0   0.261  -3.4105   0.9220   2.0067
 5OJ  H15  H  HCR6  0   0.254  -1.5937  -0.1764  -2.4462
 5OJ  H16  H  HCR6  0   0.302  -3.8600  -0.8593  -1.8737
 5OJ  H17  H  HNH1  0   0.450  -5.8768  -0.1774  -1.4242
 5OJ  H18  H  HOH1  0   0.497  -7.9002  -0.1826  -0.0065

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
 5OJ  O2   N1   single    1.359  0.020  1.359
 5OJ  O1   C1   double    1.220  0.020  1.220
 5OJ  N1   C1   single    1.345  0.020  1.345
 5OJ  C1   C2   single    1.492  0.020  1.492
 5OJ  C2   C3   aromatic  1.393  0.020  1.393
 5OJ  C2   C17  aromatic  1.393  0.020  1.393
 5OJ  C3   C4   aromatic  1.384  0.020  1.384
 5OJ  C17  C16  aromatic  1.387  0.020  1.387
 5OJ  C4   C5   aromatic  1.392  0.020  1.392
 5OJ  C16  C5   aromatic  1.390  0.020  1.390
 5OJ  C5   C6   single    1.498  0.020  1.498
 5OJ  C6   C7   single    1.522  0.020  1.522
 5OJ  O4   C7   double    1.218  0.020  1.218
 5OJ  C7   N2   single    1.358  0.020  1.358
 5OJ  N2   C8   single    1.424  0.020  1.424
 5OJ  N2   C14  single    1.459  0.020  1.459
 5OJ  C8   C9   aromatic  1.388  0.020  1.388
 5OJ  C8   C13  aromatic  1.389  0.020  1.389
 5OJ  C9   C10  aromatic  1.389  0.020  1.389
 5OJ  C13  C12  aromatic  1.387  0.020  1.387
 5OJ  C15  C14  single    1.516  0.020  1.516
 5OJ  C15  O3   single    1.406  0.020  1.406
 5OJ  C12  C11  aromatic  1.390  0.020  1.390
 5OJ  C10  C11  aromatic  1.387  0.020  1.387
 5OJ  C14  H1   single    0.970  0.020  1.090
 5OJ  C14  H2   single    0.970  0.020  1.090
 5OJ  C15  H3   single    0.970  0.020  1.090
 5OJ  C15  H4   single    0.970  0.020  1.090
 5OJ  O3   H5   single    0.850  0.020  0.980
 5OJ  C13  H6   single    0.930  0.020  1.080
 5OJ  C12  H7   single    0.930  0.020  1.080
 5OJ  C11  H8   single    0.930  0.020  1.080
 5OJ  C10  H9   single    0.930  0.020  1.080
 5OJ  C9   H10  single    0.930  0.020  1.080
 5OJ  C6   H11  single    0.970  0.020  1.090
 5OJ  C6   H12  single    0.970  0.020  1.090
 5OJ  C4   H13  single    0.930  0.020  1.080
 5OJ  C3   H14  single    0.930  0.020  1.080
 5OJ  C16  H15  single    0.930  0.020  1.080
 5OJ  C17  H16  single    0.930  0.020  1.080
 5OJ  N1   H17  single    0.860  0.020  1.020
 5OJ  O2   H18  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
 5OJ  C6   C7   N2   116.97  3.000
 5OJ  N2   C7   O4   121.94  3.000
 5OJ  C6   C7   O4   121.07  3.000
 5OJ  C8   N2   C14  117.93  3.000
 5OJ  C14  N2   C7   124.03  3.000
 5OJ  C8   N2   C7   118.03  3.000
 5OJ  H2   C14  H1   105.81  3.000
 5OJ  H2   C14  C15  109.11  3.000
 5OJ  H1   C14  C15  109.54  3.000
 5OJ  H2   C14  N2   110.27  3.000
 5OJ  H1   C14  N2   107.99  3.000
 5OJ  C15  C14  N2   113.81  3.000
 5OJ  H4   C15  H3   106.80  3.000
 5OJ  H4   C15  O3   111.56  3.000
 5OJ  H3   C15  O3   112.06  3.000
 5OJ  H4   C15  C14  109.58  3.000
 5OJ  H3   C15  C14  107.63  3.000
 5OJ  O3   C15  C14  109.10  3.000
 5OJ  H5   O3   C15  108.30  3.000
 5OJ  C9   C8   C13  119.90  3.000
 5OJ  C13  C8   N2   120.62  3.000
 5OJ  C9   C8   N2   119.48  3.000
 5OJ  H6   C13  C12  120.31  3.000
 5OJ  H6   C13  C8   119.76  3.000
 5OJ  C12  C13  C8   119.93  3.000
 5OJ  H7   C12  C11  120.05  3.000
 5OJ  H7   C12  C13  119.66  3.000
 5OJ  C11  C12  C13  120.29  3.000
 5OJ  H8   C11  C10  120.10  3.000
 5OJ  H8   C11  C12  120.18  3.000
 5OJ  C10  C11  C12  119.72  3.000
 5OJ  H9   C10  C9   119.70  3.000
 5OJ  H9   C10  C11  120.21  3.000
 5OJ  C9   C10  C11  120.08  3.000
 5OJ  H10  C9   C10  120.08  3.000
 5OJ  H10  C9   C8   119.83  3.000
 5OJ  C10  C9   C8   120.08  3.000
 5OJ  H12  C6   H11  106.02  3.000
 5OJ  H12  C6   C5   110.44  3.000
 5OJ  H11  C6   C5   109.81  3.000
 5OJ  H12  C6   C7   107.97  3.000
 5OJ  H11  C6   C7   110.97  3.000
 5OJ  C5   C6   C7   111.48  3.000
 5OJ  C16  C5   C4   118.63  3.000
 5OJ  C16  C5   C6   121.16  3.000
 5OJ  C4   C5   C6   120.21  3.000
 5OJ  H13  C4   C3   119.34  3.000
 5OJ  H13  C4   C5   119.79  3.000
 5OJ  C3   C4   C5   120.88  3.000
 5OJ  H14  C3   C2   119.95  3.000
 5OJ  H14  C3   C4   119.71  3.000
 5OJ  C2   C3   C4   120.33  3.000
 5OJ  H15  C16  C17  119.30  3.000
 5OJ  H15  C16  C5   119.87  3.000
 5OJ  C17  C16  C5   120.83  3.000
 5OJ  H16  C17  C2   121.05  3.000
 5OJ  H16  C17  C16  118.61  3.000
 5OJ  C2   C17  C16  120.31  3.000
 5OJ  C1   C2   C17  122.83  3.000
 5OJ  C17  C2   C3   119.01  3.000
 5OJ  C1   C2   C3   118.12  3.000
 5OJ  N1   C1   O1   123.31  3.000
 5OJ  N1   C1   C2   114.36  3.000
 5OJ  O1   C1   C2   122.30  3.000
 5OJ  H17  N1   O2   115.16  3.000
 5OJ  H17  N1   C1   123.85  3.000
 5OJ  O2   N1   C1   120.20  3.000
 5OJ  H18  O2   N1   106.42  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
 5OJ  CONST_01  C11  C10  C9   C8     0.00   0.0  0
 5OJ  CONST_02  C11  C12  C13  C8     0.00   0.0  0
 5OJ  CONST_03  C10  C9   C8   C13    0.00   0.0  0
 5OJ  CONST_04  C10  C11  C12  C13    0.00   0.0  0
 5OJ  CONST_05  C9   C8   C13  C12    0.00   0.0  0
 5OJ  CONST_06  C9   C10  C11  C12    0.00   0.0  0
 5OJ  CONST_07  C2   C3   C4   C5     0.00   0.0  0
 5OJ  CONST_08  C2   C17  C16  C5     0.00   0.0  0
 5OJ  CONST_09  C17  C2   C3   C4     0.00   0.0  0
 5OJ  CONST_10  C17  C16  C5   C4     0.00   0.0  0
 5OJ  CONST_11  C16  C17  C2   C3     0.00   0.0  0
 5OJ  CONST_12  C16  C5   C4   C3     0.00   0.0  0
 5OJ  CONST_13  C10  C9   C8   N2   180.00   0.0  0
 5OJ  CONST_14  C12  C13  C8   N2   180.00   0.0  0
 5OJ  CONST_15  C3   C4   C5   C6   180.00   0.0  0
 5OJ  CONST_16  C17  C16  C5   C6   180.00   0.0  0
 5OJ  CONST_17  C1   C2   C3   C4   180.00   0.0  0
 5OJ  CONST_18  C1   C2   C17  C16  180.00   0.0  0
 5OJ  CONST_19  H9   C10  C9   C8   180.00   0.0  0
 5OJ  CONST_20  H7   C12  C13  C8   180.00   0.0  0
 5OJ  CONST_21  H10  C9   C8   C13  180.00   0.0  0
 5OJ  CONST_22  H8   C11  C12  C13  180.00   0.0  0
 5OJ  CONST_23  H6   C13  C12  C11  180.00   0.0  0
 5OJ  CONST_24  H14  C3   C4   C5   180.00   0.0  0
 5OJ  CONST_25  H16  C17  C16  C5   180.00   0.0  0
 5OJ  CONST_26  H15  C16  C5   C4   180.00   0.0  0
 5OJ  CONST_27  H13  C4   C5   C16  180.00   0.0  0
 5OJ  CONST_32  C8   N2   C7   O4     0.00   0.0  0
 5OJ  CONST_33  C6   C7   N2   C8   180.00   0.0  0
 5OJ  CONST_34  O2   N1   C1   C2   180.00   0.0  0
 5OJ  CONST_35  H17  N1   C1   C2     0.00   0.0  0
 5OJ  CONST_36  C14  N2   C7   O4   180.00   0.0  0
 5OJ  CONST_37  C6   C7   N2   C14    0.00   0.0  0
 5OJ  CONST_38  O2   N1   C1   O1     0.00   0.0  0
 5OJ  Var_01    C4   C5   C6   C7    89.15  30.0  3
 5OJ  Var_02    O1   C1   C2   C3   -30.58  30.0  2
 5OJ  Var_03    C5   C6   C7   O4    14.70  30.0  2
 5OJ  Var_04    C8   N2   C14  C15  -91.19  30.0  2
 5OJ  Var_05    O3   C15  C14  N2    63.95  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
 5OJ  plan-1  N2   0.020
 5OJ  plan-1  C8   0.020
 5OJ  plan-1  C13  0.020
 5OJ  plan-1  C12  0.020
 5OJ  plan-1  C11  0.020
 5OJ  plan-1  C10  0.020
 5OJ  plan-1  C9   0.020
 5OJ  plan-1  H6   0.020
 5OJ  plan-1  H7   0.020
 5OJ  plan-1  H8   0.020
 5OJ  plan-1  H9   0.020
 5OJ  plan-1  H10  0.020
 5OJ  plan-2  C6   0.020
 5OJ  plan-2  C5   0.020
 5OJ  plan-2  C4   0.020
 5OJ  plan-2  C3   0.020
 5OJ  plan-2  C16  0.020
 5OJ  plan-2  C17  0.020
 5OJ  plan-2  C2   0.020
 5OJ  plan-2  C1   0.020
 5OJ  plan-2  H13  0.020
 5OJ  plan-2  H14  0.020
 5OJ  plan-2  H15  0.020
 5OJ  plan-2  H16  0.020
 5OJ  plan-3  O4   0.020
 5OJ  plan-3  C7   0.020
 5OJ  plan-3  N2   0.020
 5OJ  plan-3  C14  0.020
 5OJ  plan-3  C8   0.020
 5OJ  plan-3  C6   0.020
 5OJ  plan-4  C2   0.020
 5OJ  plan-4  C1   0.020
 5OJ  plan-4  O1   0.020
 5OJ  plan-4  N1   0.020
 5OJ  plan-4  O2   0.020
 5OJ  plan-4  H17  0.020

