# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 08:01:11 2020
#   Inital geometry file: a 83 line input string
#   Ligand name: [3-chloranyl-4-(5-methyl-2-oxidanyl-phenyl)phenyl]methylazanium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(O)c(c1)c2ccc(C[NH3+])cc2Cl
#
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
 A9W  A9W  '[3-chloranyl-4-(5-methyl-2-oxidanyl-phenyl)phenyl]methylazanium'  ligand  32  17  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_A9W
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
 A9W  C    C   CH3   0  -0.724   4.3768  -1.9601  -1.0884
 A9W  N    N   NT3   1  -0.769  -5.1845  -0.1290   0.7329
 A9W  O    O   OH1   0  -0.618   1.0423   1.6340   1.7486
 A9W  C1   C   CR6   0   0.089   3.4816  -0.9990  -0.3601
 A9W  C2   C   CR16  0  -0.293   4.0019   0.0179   0.4370
 A9W  C3   C   CR16  0  -0.320   3.1770   0.8857   1.1337
 A9W  C4   C   CR6   0   0.308   1.7947   0.7661   1.0404
 A9W  C5   C   CR6   0  -0.042   1.2471  -0.2309   0.2290
 A9W  C6   C   CR16  0  -0.317   2.0980  -1.1013  -0.4462
 A9W  C7   C   CR6   0   0.077  -0.2189  -0.3787   0.0896
 A9W  C8   C   CR16  0  -0.275  -0.8710  -1.4822   0.6369
 A9W  C9   C   CR16  0  -0.254  -2.2375  -1.6568   0.4958
 A9W  C10  C   CR6   0   0.071  -2.9912  -0.7209  -0.2024
 A9W  C11  C   CH2   0  -0.406  -4.4746  -0.8824  -0.3395
 A9W  C12  C   CR16  0  -0.214  -2.3619   0.3837  -0.7621
 A9W  C13  C   CR6   0  -0.093  -0.9940   0.5444  -0.6134
 A9W  CL   CL  CL    0  -0.105  -0.2392   1.9122  -1.3572
 A9W  H1   H   HCH3  0   0.246   4.5443  -2.8679  -0.5052
 A9W  H2   H   HCH3  0   0.242   3.9443  -2.2651  -2.0411
 A9W  H3   H   HCH3  0   0.243   5.3532  -1.5203  -1.2898
 A9W  H4   H   HNT3  0   0.476  -4.9974   0.8725   0.6834
 A9W  H5   H   HNT3  0   0.482  -6.1953  -0.2471   0.6612
 A9W  H7   H   HOH1  0   0.474   0.1114   1.3836   1.7341
 A9W  H8   H   HCR6  0   0.251   5.0756   0.1363   0.5227
 A9W  H9   H   HCR6  0   0.263   3.6034   1.6633   1.7553
 A9W  H10  H   HCR6  0   0.251   1.6563  -1.8715  -1.0688
 A9W  H11  H   HCR6  0   0.272  -0.2888  -2.2137   1.1817
 A9W  H12  H   HCR6  0   0.275  -2.7150  -2.5262   0.9288
 A9W  H13  H   HCH2  0   0.321  -4.7794  -1.9218  -0.2468
 A9W  H14  H   HCH2  0   0.322  -4.8425  -0.4948  -1.2865
 A9W  H15  H   HCR6  0   0.290  -2.9335   1.1130  -1.3225
 A9W  H6   H   HNT3  0   0.475  -4.9119  -0.4419   1.6645

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
 A9W  O    C4   single    1.349  0.020  1.349
 A9W  N    C11  single    1.491  0.020  1.491
 A9W  CL   C13  single    1.730  0.020  1.730
 A9W  C12  C13  aromatic  1.385  0.020  1.385
 A9W  C12  C10  aromatic  1.389  0.020  1.389
 A9W  C4   C3   aromatic  1.391  0.020  1.391
 A9W  C4   C5   aromatic  1.397  0.020  1.397
 A9W  C11  C10  single    1.499  0.020  1.499
 A9W  C13  C7   aromatic  1.395  0.020  1.395
 A9W  C10  C9   aromatic  1.390  0.020  1.390
 A9W  C3   C2   aromatic  1.385  0.020  1.385
 A9W  C7   C5   single    1.480  0.020  1.480
 A9W  C7   C8   aromatic  1.394  0.020  1.394
 A9W  C9   C8   aromatic  1.385  0.020  1.385
 A9W  C5   C6   aromatic  1.392  0.020  1.392
 A9W  C2   C1   aromatic  1.393  0.020  1.393
 A9W  C6   C1   aromatic  1.390  0.020  1.390
 A9W  C1   C    single    1.502  0.020  1.502
 A9W  C    H1   single    0.970  0.020  1.090
 A9W  C    H2   single    0.970  0.020  1.090
 A9W  C    H3   single    0.970  0.020  1.090
 A9W  N    H4   single    0.890  0.020  1.040
 A9W  N    H5   single    0.890  0.020  1.040
 A9W  O    H7   single    0.850  0.020  0.980
 A9W  C2   H8   single    0.930  0.020  1.080
 A9W  C3   H9   single    0.930  0.020  1.080
 A9W  C6   H10  single    0.930  0.020  1.080
 A9W  C8   H11  single    0.930  0.020  1.080
 A9W  C9   H12  single    0.930  0.020  1.080
 A9W  C11  H13  single    0.970  0.020  1.090
 A9W  C11  H14  single    0.970  0.020  1.090
 A9W  C12  H15  single    0.930  0.020  1.080
 A9W  N    H6   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
 A9W  H3   C    H2   107.88  3.000
 A9W  H3   C    H1   107.27  3.000
 A9W  H2   C    H1   107.16  3.000
 A9W  H3   C    C1   111.44  3.000
 A9W  H2   C    C1   111.50  3.000
 A9W  H1   C    C1   111.37  3.000
 A9W  H6   N    H5   107.07  3.000
 A9W  H6   N    H4   107.25  3.000
 A9W  H5   N    H4   106.98  3.000
 A9W  H6   N    C11  112.02  3.000
 A9W  H5   N    C11  111.27  3.000
 A9W  H4   N    C11  111.96  3.000
 A9W  H7   O    C4   111.31  3.000
 A9W  C6   C1   C2   117.44  3.000
 A9W  C6   C1   C    121.08  3.000
 A9W  C2   C1   C    121.47  3.000
 A9W  H8   C2   C3   118.81  3.000
 A9W  H8   C2   C1   119.67  3.000
 A9W  C3   C2   C1   121.52  3.000
 A9W  H9   C3   C4   119.45  3.000
 A9W  H9   C3   C2   120.27  3.000
 A9W  C4   C3   C2   120.28  3.000
 A9W  C5   C4   C3   119.34  3.000
 A9W  C5   C4   O    123.04  3.000
 A9W  C3   C4   O    117.62  3.000
 A9W  C7   C5   C6   119.83  3.000
 A9W  C6   C5   C4   119.23  3.000
 A9W  C7   C5   C4   120.94  3.000
 A9W  H10  C6   C5   118.27  3.000
 A9W  H10  C6   C1   119.55  3.000
 A9W  C5   C6   C1   122.17  3.000
 A9W  C13  C7   C8   117.50  3.000
 A9W  C8   C7   C5   120.37  3.000
 A9W  C13  C7   C5   122.11  3.000
 A9W  H11  C8   C9   119.80  3.000
 A9W  H11  C8   C7   118.76  3.000
 A9W  C9   C8   C7   121.43  3.000
 A9W  H12  C9   C10  120.18  3.000
 A9W  H12  C9   C8   119.73  3.000
 A9W  C10  C9   C8   120.10  3.000
 A9W  C12  C10  C11  119.82  3.000
 A9W  C11  C10  C9   120.68  3.000
 A9W  C12  C10  C9   119.49  3.000
 A9W  H14  C11  H13  108.68  3.000
 A9W  H14  C11  C10  112.10  3.000
 A9W  H13  C11  C10  111.89  3.000
 A9W  H14  C11  N    106.58  3.000
 A9W  H13  C11  N    106.76  3.000
 A9W  C10  C11  N    110.55  3.000
 A9W  H15  C12  C13  119.91  3.000
 A9W  H15  C12  C10  120.33  3.000
 A9W  C13  C12  C10  119.75  3.000
 A9W  CL   C13  C12  118.44  3.000
 A9W  C12  C13  C7   121.72  3.000
 A9W  CL   C13  C7   119.82  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
 A9W  CONST_01  C4   C3   C2   C1     0.00   0.0  0
 A9W  CONST_02  C4   C5   C6   C1     0.00   0.0  0
 A9W  CONST_03  C7   C5   C6   C1   180.00   0.0  0
 A9W  CONST_04  C5   C4   C3   C2     0.00   0.0  0
 A9W  CONST_05  C5   C6   C1   C2     0.00   0.0  0
 A9W  CONST_06  C7   C5   C4   C3   180.00   0.0  0
 A9W  CONST_07  C6   C5   C4   C3     0.00   0.0  0
 A9W  CONST_08  C6   C1   C2   C3     0.00   0.0  0
 A9W  CONST_11  C12  C13  C7   C5   180.00   0.0  0
 A9W  CONST_12  C9   C8   C7   C5   180.00   0.0  0
 A9W  CONST_15  C10  C12  C13  C7     0.00   0.0  0
 A9W  CONST_16  C10  C9   C8   C7     0.00   0.0  0
 A9W  CONST_17  C12  C13  C7   C8     0.00   0.0  0
 A9W  CONST_18  C12  C10  C9   C8     0.00   0.0  0
 A9W  CONST_19  C13  C12  C10  C9     0.00   0.0  0
 A9W  CONST_20  C13  C7   C8   C9     0.00   0.0  0
 A9W  CONST_21  C3   C2   C1   C    180.00   0.0  0
 A9W  CONST_22  C5   C6   C1   C    180.00   0.0  0
 A9W  CONST_23  C2   C3   C4   O    180.00   0.0  0
 A9W  CONST_24  C7   C5   C4   O      0.00   0.0  0
 A9W  CONST_25  C6   C5   C4   O    180.00   0.0  0
 A9W  CONST_26  CL   C13  C7   C5     0.00   0.0  0
 A9W  CONST_27  CL   C13  C7   C8   180.00   0.0  0
 A9W  CONST_28  C11  C10  C9   C8   180.00   0.0  0
 A9W  CONST_29  CL   C13  C12  C10  180.00   0.0  0
 A9W  CONST_30  C13  C12  C10  C11  180.00   0.0  0
 A9W  CONST_31  H9   C3   C2   C1   180.00   0.0  0
 A9W  CONST_32  H10  C6   C1   C2   180.00   0.0  0
 A9W  CONST_33  H8   C2   C3   C4   180.00   0.0  0
 A9W  CONST_34  H11  C8   C7   C5     0.00   0.0  0
 A9W  CONST_35  H15  C12  C13  C7   180.00   0.0  0
 A9W  CONST_36  H12  C9   C8   C7   180.00   0.0  0
 A9W  Var_01    C12  C10  C11  N    -84.99  30.0  2
 A9W  Var_02    H1   C    C1   C2    93.88  30.0  2
 A9W  Var_03    H4   N    C11  C10   61.51  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
 A9W  plan-1  C    0.020
 A9W  plan-1  O    0.020
 A9W  plan-1  C1   0.020
 A9W  plan-1  C2   0.020
 A9W  plan-1  C3   0.020
 A9W  plan-1  C4   0.020
 A9W  plan-1  C5   0.020
 A9W  plan-1  C6   0.020
 A9W  plan-1  C7   0.020
 A9W  plan-1  H8   0.020
 A9W  plan-1  H9   0.020
 A9W  plan-1  H10  0.020
 A9W  plan-2  C5   0.020
 A9W  plan-2  C7   0.020
 A9W  plan-2  C8   0.020
 A9W  plan-2  C9   0.020
 A9W  plan-2  C10  0.020
 A9W  plan-2  C11  0.020
 A9W  plan-2  C12  0.020
 A9W  plan-2  C13  0.020
 A9W  plan-2  CL   0.020
 A9W  plan-2  H11  0.020
 A9W  plan-2  H12  0.020
 A9W  plan-2  H15  0.020

