# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 16:47:30 2020
#   Inital geometry file: a 49 line input string
#   Ligand name: O-benzylhydroxylamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NOCc1ccccc1
#
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
 OBZ  OBZ  'O-benzylhydroxylamine    '  ligand  18  9  .  2021-08-17  2021-08-17  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_OBZ
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
 OBZ  O2    O  O2    0  -0.428   2.1540  -0.1798  -0.3799
 OBZ  C3    C  CH2   0  -0.182   1.4124   0.0929   0.7936
 OBZ  C4    C  CR6   0   0.060  -0.0401   0.0646   0.4157
 OBZ  C9    C  CR16  0  -0.282  -0.6966  -1.1514   0.2388
 OBZ  C8    C  CR16  0  -0.243  -2.0293  -1.1860  -0.1457
 OBZ  C7    C  CR16  0  -0.264  -2.7229  -0.0007  -0.3600
 OBZ  C6    C  CR16  0  -0.243  -2.0774   1.2160  -0.1876
 OBZ  C5    C  CR16  0  -0.297  -0.7420   1.2453   0.1949
 OBZ  N1    N  NH2   0  -0.540   3.5308  -0.1853  -0.0703
 OBZ  H3    H  HCH2  0   0.210   1.6207  -0.6573   1.5654
 OBZ  H3A   H  HCH2  0   0.211   1.6794   1.0726   1.2060
 OBZ  H9    H  HCR6  0   0.252  -0.1642  -2.0795   0.4109
 OBZ  H8    H  HCR6  0   0.256  -2.5286  -2.1374  -0.2770
 OBZ  H7    H  HCR6  0   0.257  -3.7635  -0.0269  -0.6572
 OBZ  H6    H  HCR6  0   0.256  -2.6113   2.1432  -0.3513
 OBZ  H5    H  HCR6  0   0.252  -0.2431   2.1979   0.3296
 OBZ  HN1   H  HNH2  0   0.362   3.8591  -1.1037  -0.3515
 OBZ  HN1A  H  HNH2  0   0.364   3.9462   0.4660  -0.7284

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
 OBZ  O2  C3    single    1.415  0.020  1.415
 OBZ  C3  C4    single    1.501  0.020  1.501
 OBZ  C4  C9    aromatic  1.393  0.020  1.393
 OBZ  C4  C5    aromatic  1.391  0.020  1.391
 OBZ  C9  C8    aromatic  1.387  0.020  1.387
 OBZ  C8  C7    aromatic  1.390  0.020  1.390
 OBZ  C7  C6    aromatic  1.388  0.020  1.388
 OBZ  C6  C5    aromatic  1.389  0.020  1.389
 OBZ  O2  N1    single    1.411  0.020  1.411
 OBZ  C3  H3    single    0.970  0.020  1.090
 OBZ  C3  H3A   single    0.970  0.020  1.090
 OBZ  C9  H9    single    0.930  0.020  1.080
 OBZ  C8  H8    single    0.930  0.020  1.080
 OBZ  C7  H7    single    0.930  0.020  1.080
 OBZ  C6  H6    single    0.930  0.020  1.080
 OBZ  C5  H5    single    0.930  0.020  1.080
 OBZ  N1  HN1   single    0.890  0.020  1.040
 OBZ  N1  HN1A  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
 OBZ  N1    O2  C3   109.28  3.000
 OBZ  H3A   C3  H3   107.49  3.000
 OBZ  H3A   C3  C4   110.32  3.000
 OBZ  H3    C3  C4   110.38  3.000
 OBZ  H3A   C3  O2   110.89  3.000
 OBZ  H3    C3  O2   110.64  3.000
 OBZ  C4    C3  O2   107.14  3.000
 OBZ  C5    C4  C9   118.87  3.000
 OBZ  C5    C4  C3   120.81  3.000
 OBZ  C9    C4  C3   120.29  3.000
 OBZ  H9    C9  C8   119.64  3.000
 OBZ  H9    C9  C4   119.72  3.000
 OBZ  C8    C9  C4   120.64  3.000
 OBZ  H8    C8  C7   120.04  3.000
 OBZ  H8    C8  C9   119.91  3.000
 OBZ  C7    C8  C9   120.05  3.000
 OBZ  H7    C7  C6   120.16  3.000
 OBZ  H7    C7  C8   120.09  3.000
 OBZ  C6    C7  C8   119.75  3.000
 OBZ  H6    C6  C5   119.84  3.000
 OBZ  H6    C6  C7   120.18  3.000
 OBZ  C5    C6  C7   119.98  3.000
 OBZ  H5    C5  C6   119.69  3.000
 OBZ  H5    C5  C4   119.61  3.000
 OBZ  C6    C5  C4   120.71  3.000
 OBZ  HN1A  N1  HN1  105.59  3.000
 OBZ  HN1A  N1  O2   104.75  3.000
 OBZ  HN1   N1  O2   104.97  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
 OBZ  CONST_01  C7   C8  C9  C4    0.00   0.0  0
 OBZ  CONST_02  C7   C6  C5  C4    0.00   0.0  0
 OBZ  CONST_03  C6   C5  C4  C9    0.00   0.0  0
 OBZ  CONST_04  C6   C7  C8  C9    0.00   0.0  0
 OBZ  CONST_05  C5   C4  C9  C8    0.00   0.0  0
 OBZ  CONST_06  C5   C6  C7  C8    0.00   0.0  0
 OBZ  CONST_07  C8   C9  C4  C3  180.00   0.0  0
 OBZ  CONST_08  C6   C5  C4  C3  180.00   0.0  0
 OBZ  CONST_09  H8   C8  C9  C4  180.00   0.0  0
 OBZ  CONST_10  H6   C6  C5  C4  180.00   0.0  0
 OBZ  CONST_11  H5   C5  C4  C9  180.00   0.0  0
 OBZ  CONST_12  H7   C7  C8  C9  180.00   0.0  0
 OBZ  CONST_13  H9   C9  C8  C7  180.00   0.0  0
 OBZ  Var_01    C9   C4  C3  O2   77.74  30.0  2
 OBZ  Var_02    HN1  N1  O2  C3  122.38  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
 OBZ  plan-1  C3  0.020
 OBZ  plan-1  C4  0.020
 OBZ  plan-1  C9  0.020
 OBZ  plan-1  C8  0.020
 OBZ  plan-1  C7  0.020
 OBZ  plan-1  C6  0.020
 OBZ  plan-1  C5  0.020
 OBZ  plan-1  H9  0.020
 OBZ  plan-1  H8  0.020
 OBZ  plan-1  H7  0.020
 OBZ  plan-1  H6  0.020
 OBZ  plan-1  H5  0.020

