# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 13:52:49 2020
#   Inital geometry file: a 75 line input string
#   Ligand name: [3,5-bis(chloranyl)-4-phenyl-phenyl]methylazanium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [NH3+]Cc1cc(Cl)c(c(Cl)c1)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
 AU8  AU8  '[3,5-bis(chloranyl)-4-phenyl-phenyl]methylazanium'  ligand  28  16  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_AU8
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
 AU8  C1   C   CR6   0   0.055   2.7209   0.0657   0.3052
 AU8  C3   C   CR6   0  -0.119   0.6479   1.2060  -0.0629
 AU8  C4   C   CR6   0   0.231  -0.0814   0.0271   0.0835
 AU8  C5   C   CR6   0  -0.118   0.6481  -1.1314   0.3441
 AU8  C6   C   CR16  0  -0.207   2.0285  -1.1272   0.4557
 AU8  C8   C   CR16  0  -0.267  -2.3395   0.4014   1.0598
 AU8  C9   C   CR16  0  -0.243  -3.7237   0.3788   0.9642
 AU8  C10  C   CR16  0  -0.258  -4.3339  -0.0337  -0.2132
 AU8  C11  C   CR16  0  -0.244  -3.5553  -0.4260  -1.2941
 AU8  C12  C   CR16  0  -0.267  -2.1708  -0.4076  -1.1987
 AU8  CL1  CL  CL    0  -0.101  -0.1889  -2.6270   0.5556
 AU8  C    C   CH2   0  -0.408   4.2164   0.0860   0.4037
 AU8  N    N   NT3   1  -0.768   4.8330  -0.1133  -0.9376
 AU8  CL   CL  CL    0  -0.101  -0.1879   2.6808  -0.3916
 AU8  C2   C   CR16  0  -0.206   2.0280   1.2396   0.0441
 AU8  C7   C   CR6   0   0.049  -1.5579   0.0075  -0.0213
 AU8  H1   H   HCR6  0   0.294   2.5581  -2.0459   0.6714
 AU8  H3   H   HCR6  0   0.261  -4.3248   0.6841   1.8107
 AU8  H4   H   HCR6  0   0.260  -5.4134  -0.0502  -0.2878
 AU8  H5   H   HCR6  0   0.261  -4.0250  -0.7499  -2.2134
 AU8  H6   H   HCR6  0   0.258  -1.5670  -0.7159  -2.0429
 AU8  H7   H   HCH2  0   0.325   4.5837   1.0376   0.7798
 AU8  H8   H   HCH2  0   0.325   4.5916  -0.7098   1.0421
 AU8  H9   H   HNT3  0   0.476   4.5562   0.6116  -1.5997
 AU8  H10  H   HNT3  0   0.484   5.8515  -0.0921  -0.8824
 AU8  H11  H   HNT3  0   0.476   4.5763  -1.0113  -1.3475
 AU8  H12  H   HCR6  0   0.294   2.5589   2.1760  -0.0691
 AU8  H2   H   HCR6  0   0.258  -1.8661   0.7248   1.9782

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
 AU8  N    C    single    1.490  0.020  1.490
 AU8  C12  C11  aromatic  1.388  0.020  1.388
 AU8  C12  C7   aromatic  1.391  0.020  1.391
 AU8  C2   C1   aromatic  1.388  0.020  1.388
 AU8  C2   C3   aromatic  1.385  0.020  1.385
 AU8  CL   C3   single    1.727  0.020  1.727
 AU8  C    C1   single    1.499  0.020  1.499
 AU8  C1   C6   aromatic  1.388  0.020  1.388
 AU8  C3   C4   aromatic  1.394  0.020  1.394
 AU8  C11  C10  aromatic  1.389  0.020  1.389
 AU8  C6   C5   aromatic  1.385  0.020  1.385
 AU8  C4   C5   aromatic  1.394  0.020  1.394
 AU8  C4   C7   single    1.480  0.020  1.480
 AU8  C5   CL1  single    1.727  0.020  1.727
 AU8  C7   C8   aromatic  1.391  0.020  1.391
 AU8  C10  C9   aromatic  1.389  0.020  1.389
 AU8  C8   C9   aromatic  1.388  0.020  1.388
 AU8  C6   H1   single    0.930  0.020  1.080
 AU8  C8   H2   single    0.930  0.020  1.080
 AU8  C9   H3   single    0.930  0.020  1.080
 AU8  C10  H4   single    0.930  0.020  1.080
 AU8  C11  H5   single    0.930  0.020  1.080
 AU8  C12  H6   single    0.930  0.020  1.080
 AU8  C    H7   single    0.970  0.020  1.090
 AU8  C    H8   single    0.970  0.020  1.090
 AU8  N    H9   single    0.890  0.020  1.040
 AU8  N    H10  single    0.890  0.020  1.040
 AU8  N    H11  single    0.890  0.020  1.040
 AU8  C2   H12  single    0.930  0.020  1.080

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
 AU8  C2   C1   C    119.94  3.000
 AU8  C    C1   C6   120.16  3.000
 AU8  C2   C1   C6   119.90  3.000
 AU8  C2   C3   CL   118.45  3.000
 AU8  CL   C3   C4   119.28  3.000
 AU8  C2   C3   C4   122.27  3.000
 AU8  C7   C4   C5   121.62  3.000
 AU8  C7   C4   C3   121.71  3.000
 AU8  C5   C4   C3   116.66  3.000
 AU8  CL1  C5   C6   118.41  3.000
 AU8  CL1  C5   C4   119.29  3.000
 AU8  C6   C5   C4   122.30  3.000
 AU8  H1   C6   C5   120.08  3.000
 AU8  H1   C6   C1   120.49  3.000
 AU8  C5   C6   C1   119.42  3.000
 AU8  H2   C8   C7   119.88  3.000
 AU8  H2   C8   C9   119.97  3.000
 AU8  C7   C8   C9   120.15  3.000
 AU8  H3   C9   C10  120.19  3.000
 AU8  H3   C9   C8   119.71  3.000
 AU8  C10  C9   C8   120.10  3.000
 AU8  H4   C10  C11  120.09  3.000
 AU8  H4   C10  C9   120.08  3.000
 AU8  C11  C10  C9   119.83  3.000
 AU8  H5   C11  C12  119.70  3.000
 AU8  H5   C11  C10  120.17  3.000
 AU8  C12  C11  C10  120.14  3.000
 AU8  H6   C12  C7   119.95  3.000
 AU8  H6   C12  C11  119.93  3.000
 AU8  C7   C12  C11  120.12  3.000
 AU8  H8   C    H7   108.73  3.000
 AU8  H8   C    N    106.73  3.000
 AU8  H7   C    N    106.79  3.000
 AU8  H8   C    C1   111.91  3.000
 AU8  H7   C    C1   111.82  3.000
 AU8  N    C    C1   110.61  3.000
 AU8  H11  N    H10  106.93  3.000
 AU8  H11  N    H9   107.25  3.000
 AU8  H10  N    H9   106.93  3.000
 AU8  H11  N    C    112.05  3.000
 AU8  H10  N    C    111.21  3.000
 AU8  H9   N    C    112.15  3.000
 AU8  H12  C2   C3   120.12  3.000
 AU8  H12  C2   C1   120.43  3.000
 AU8  C3   C2   C1   119.45  3.000
 AU8  C12  C7   C8   119.66  3.000
 AU8  C8   C7   C4   120.11  3.000
 AU8  C12  C7   C4   120.23  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
 AU8  CONST_01  C4   C3   C2   C1     0.00   0.0  0
 AU8  CONST_02  C4   C5   C6   C1     0.00   0.0  0
 AU8  CONST_03  C6   C1   C2   C3     0.00   0.0  0
 AU8  CONST_04  C6   C5   C4   C3     0.00   0.0  0
 AU8  CONST_07  C11  C12  C7   C4   180.00   0.0  0
 AU8  CONST_08  C9   C8   C7   C4   180.00   0.0  0
 AU8  CONST_09  C2   C1   C6   C5     0.00   0.0  0
 AU8  CONST_10  C2   C3   C4   C5     0.00   0.0  0
 AU8  CONST_13  C7   C4   C5   C6   180.00   0.0  0
 AU8  CONST_14  C11  C12  C7   C8     0.00   0.0  0
 AU8  CONST_15  C11  C10  C9   C8     0.00   0.0  0
 AU8  CONST_16  C12  C11  C10  C9     0.00   0.0  0
 AU8  CONST_17  C12  C7   C8   C9     0.00   0.0  0
 AU8  CONST_18  C7   C12  C11  C10    0.00   0.0  0
 AU8  CONST_19  C7   C8   C9   C10    0.00   0.0  0
 AU8  CONST_20  C7   C4   C3   C2   180.00   0.0  0
 AU8  CONST_21  CL   C3   C2   C1   180.00   0.0  0
 AU8  CONST_22  CL1  C5   C6   C1   180.00   0.0  0
 AU8  CONST_23  C    C1   C2   C3   180.00   0.0  0
 AU8  CONST_24  CL1  C5   C4   C3   180.00   0.0  0
 AU8  CONST_25  C    C1   C6   C5   180.00   0.0  0
 AU8  CONST_26  CL   C3   C4   C5   180.00   0.0  0
 AU8  CONST_27  C7   C4   C5   CL1    0.00   0.0  0
 AU8  CONST_28  C7   C4   C3   CL     0.00   0.0  0
 AU8  CONST_29  H12  C2   C3   C4   180.00   0.0  0
 AU8  CONST_30  H1   C6   C5   C4   180.00   0.0  0
 AU8  CONST_31  H6   C12  C7   C4     0.00   0.0  0
 AU8  CONST_32  H2   C8   C7   C4     0.00   0.0  0
 AU8  CONST_33  H4   C10  C9   C8   180.00   0.0  0
 AU8  CONST_34  H5   C11  C10  C9   180.00   0.0  0
 AU8  CONST_35  H3   C9   C10  C11  180.00   0.0  0
 AU8  Var_01    N    C    C1   C6    90.88  30.0  2
 AU8  Var_02    H9   N    C    C1    59.77  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
 AU8  plan-1  C4   0.020
 AU8  plan-1  C8   0.020
 AU8  plan-1  C9   0.020
 AU8  plan-1  C10  0.020
 AU8  plan-1  C11  0.020
 AU8  plan-1  C12  0.020
 AU8  plan-1  C7   0.020
 AU8  plan-1  H3   0.020
 AU8  plan-1  H4   0.020
 AU8  plan-1  H5   0.020
 AU8  plan-1  H6   0.020
 AU8  plan-1  H2   0.020
 AU8  plan-2  C1   0.020
 AU8  plan-2  C3   0.020
 AU8  plan-2  C4   0.020
 AU8  plan-2  C5   0.020
 AU8  plan-2  C6   0.020
 AU8  plan-2  CL1  0.020
 AU8  plan-2  C    0.020
 AU8  plan-2  CL   0.020
 AU8  plan-2  C2   0.020
 AU8  plan-2  C7   0.020
 AU8  plan-2  H1   0.020
 AU8  plan-2  H12  0.020

