# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 19 23:42:55 2022
#   Inital geometry file: a 54 line input string
#   Ligand name: N-[(aminooxy)carbonyl]aniline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NOC(=O)Nc1ccccc1
#
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
 PHJ  PHJ  N-[(aminooxy)carbonyl]aniline  ligand  19  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 GRAND
;

data_comp_PHJ
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
 PHJ  N    N  NH1   0  -0.770   0.5883   0.1019   0.6044
 PHJ  C    C  C     0   0.733  -0.2109   0.1455   1.7003
 PHJ  OXT  O  O2    0  -0.417   0.5848   0.1813   2.7876
 PHJ  O    O  O     0  -0.472  -1.4147   0.1528   1.7161
 PHJ  C1   C  CR6   0   0.373   0.2131   0.0619  -0.7406
 PHJ  C2   C  CR16  0  -0.319  -1.1043   0.1193  -1.1970
 PHJ  C3   C  CR16  0  -0.244  -1.3598   0.0772  -2.5619
 PHJ  C4   C  CR16  0  -0.274  -0.3318  -0.0200  -3.4872
 PHJ  C5   C  CR16  0  -0.245   0.9786  -0.0765  -3.0295
 PHJ  C6   C  CR16  0  -0.343   1.2499  -0.0358  -1.6730
 PHJ  N2   N  NH2   0  -0.524  -0.1213   0.2244   4.0059
 PHJ  H    H  HNH1  0   0.416   1.5831   0.0842   0.7763
 PHJ  H2   H  HCR6  0   0.279  -1.9287   0.1953  -0.5074
 PHJ  H3   H  HCR6  0   0.258  -2.3877   0.1228  -2.8988
 PHJ  H4   H  HCR6  0   0.255  -0.5450  -0.0511  -4.5474
 PHJ  H5   H  HCR6  0   0.260   1.7993  -0.1533  -3.7307
 PHJ  H6   H  HCR6  0   0.269   2.2772  -0.0820  -1.3305
 PHJ  H21  H  HNH2  0   0.383   0.2586  -0.5570   4.5294
 PHJ  H22  H  HNH2  0   0.382   0.2327   1.0602   4.4595

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
 PHJ  N    C    single    1.357  0.020  1.357
 PHJ  N    C1   single    1.397  0.020  1.397
 PHJ  N    H    single    0.860  0.020  1.020
 PHJ  C    OXT  single    1.348  0.020  1.348
 PHJ  C    O    double    1.204  0.020  1.204
 PHJ  OXT  N2   single    1.409  0.020  1.409
 PHJ  C1   C2   aromatic  1.395  0.020  1.395
 PHJ  C1   C6   aromatic  1.398  0.020  1.398
 PHJ  C2   C3   aromatic  1.389  0.020  1.389
 PHJ  C2   H2   single    0.930  0.020  1.080
 PHJ  C3   C4   aromatic  1.387  0.020  1.387
 PHJ  C3   H3   single    0.930  0.020  1.080
 PHJ  C4   C5   aromatic  1.389  0.020  1.389
 PHJ  C4   H4   single    0.930  0.020  1.080
 PHJ  C5   C6   aromatic  1.384  0.020  1.384
 PHJ  C5   H5   single    0.930  0.020  1.080
 PHJ  C6   H6   single    0.930  0.020  1.080
 PHJ  N2   H21  single    0.890  0.020  1.040
 PHJ  N2   H22  single    0.890  0.020  1.040

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
 PHJ  H    N    C1   115.34  3.000
 PHJ  H    N    C    116.32  3.000
 PHJ  C1   N    C    128.33  3.000
 PHJ  O    C    OXT  125.42  3.000
 PHJ  O    C    N    126.85  3.000
 PHJ  OXT  C    N    107.74  3.000
 PHJ  N2   OXT  C    113.74  3.000
 PHJ  C6   C1   C2   119.01  3.000
 PHJ  C6   C1   N    116.42  3.000
 PHJ  C2   C1   N    124.56  3.000
 PHJ  H2   C2   C3   119.35  3.000
 PHJ  H2   C2   C1   121.06  3.000
 PHJ  C3   C2   C1   119.59  3.000
 PHJ  H3   C3   C4   119.95  3.000
 PHJ  H3   C3   C2   118.62  3.000
 PHJ  C4   C3   C2   121.43  3.000
 PHJ  H4   C4   C5   120.51  3.000
 PHJ  H4   C4   C3   120.65  3.000
 PHJ  C5   C4   C3   118.84  3.000
 PHJ  H5   C5   C6   119.24  3.000
 PHJ  H5   C5   C4   120.31  3.000
 PHJ  C6   C5   C4   120.44  3.000
 PHJ  H6   C6   C5   119.62  3.000
 PHJ  H6   C6   C1   119.68  3.000
 PHJ  C5   C6   C1   120.70  3.000
 PHJ  H22  N2   H21  105.85  3.000
 PHJ  H22  N2   OXT  103.71  3.000
 PHJ  H21  N2   OXT  103.59  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
 PHJ  CONST_01  C4   C3  C2   C1     0.00   0.0  0
 PHJ  CONST_02  C4   C5  C6   C1     0.00   0.0  0
 PHJ  CONST_03  C5   C6  C1   C2     0.00   0.0  0
 PHJ  CONST_04  C5   C4  C3   C2     0.00   0.0  0
 PHJ  CONST_05  C6   C1  C2   C3     0.00   0.0  0
 PHJ  CONST_06  C6   C5  C4   C3     0.00   0.0  0
 PHJ  CONST_07  C3   C2  C1   N    180.00   0.0  0
 PHJ  CONST_08  C5   C6  C1   N    180.00   0.0  0
 PHJ  CONST_09  H3   C3  C2   C1   180.00   0.0  0
 PHJ  CONST_10  H5   C5  C6   C1   180.00   0.0  0
 PHJ  CONST_11  H6   C6  C1   C2   180.00   0.0  0
 PHJ  CONST_12  H4   C4  C3   C2   180.00   0.0  0
 PHJ  CONST_13  H2   C2  C3   C4   180.00   0.0  0
 PHJ  CONST_14  C2   C1  N    C      0.00   0.0  0
 PHJ  CONST_15  C6   C1  N    C    180.00   0.0  0
 PHJ  CONST_16  H    N   C1   C2   180.00   0.0  0
 PHJ  CONST_17  C1   N   C    OXT  180.00   0.0  0
 PHJ  CONST_18  C1   N   C    O      0.00   0.0  0
 PHJ  Var_01    H21  N2  OXT  C    125.95  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
 PHJ  plan-1  N    0.020
 PHJ  plan-1  C1   0.020
 PHJ  plan-1  C2   0.020
 PHJ  plan-1  C3   0.020
 PHJ  plan-1  C4   0.020
 PHJ  plan-1  C5   0.020
 PHJ  plan-1  C6   0.020
 PHJ  plan-1  H2   0.020
 PHJ  plan-1  H3   0.020
 PHJ  plan-1  H4   0.020
 PHJ  plan-1  H5   0.020
 PHJ  plan-1  H6   0.020
 PHJ  plan-2  N    0.020
 PHJ  plan-2  C    0.020
 PHJ  plan-2  C1   0.020
 PHJ  plan-2  H    0.020
 PHJ  plan-3  N    0.020
 PHJ  plan-3  C    0.020
 PHJ  plan-3  OXT  0.020
 PHJ  plan-3  O    0.020

