# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 03:49:31 2020
#   Inital geometry file: a 105 line input string
#   Ligand name: {[(4-benzylphenyl)amino]methylene}bis(phosphonic acid)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[P](O)(=O)C(Nc1ccc(Cc2ccccc2)cc1)[P](O)(O)=O
#
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
 C8A  C8A  '{[(4-benzylphenyl)amino]methylene}bis(phosphonic acid)'  ligand  40  23  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_C8A
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
 C8A  C10  C  CR6   0   0.135  -2.5646  -1.5131   0.5975
 C8A  C13  C  CR16  0  -0.307  -4.9824   0.6381   1.1070
 C8A  C15  C  CR16  0  -0.274  -6.3350   1.6000  -0.6371
 C8A  C17  C  CR16  0  -0.317  -5.4902  -0.6441  -0.8493
 C8A  O01  O  OH1   0  -0.728   0.8431   2.0549  -0.3056
 C8A  P02  P  P     0   1.364   2.3650   1.5878  -0.4625
 C8A  O03  O  O     0  -0.691   2.9251   1.6015  -1.8331
 C8A  O04  O  OH1   0  -0.736   2.9856   2.5961   0.6121
 C8A  C05  C  CH1   0  -0.656   2.4203  -0.0995   0.2704
 C8A  N06  N  NH1   0  -0.719   1.4972  -0.9830  -0.3866
 C8A  C07  C  CR6   0   0.356   0.1615  -1.1060  -0.0428
 C8A  C08  C  CR16  0  -0.316  -0.3659  -0.6517   1.1673
 C8A  C09  C  CR16  0  -0.306  -1.7035  -0.8623   1.4719
 C8A  C11  C  CH2   0  -0.624  -4.0273  -1.6898   0.9200
 C8A  C12  C  CR6   0   0.164  -4.8590  -0.5489   0.3878
 C8A  C14  C  CR16  0  -0.238  -5.7126   1.7045   0.6010
 C8A  C16  C  CR16  0  -0.238  -6.2223   0.4205  -1.3604
 C8A  C18  C  CR16  0  -0.296  -2.0324  -1.9569  -0.6111
 C8A  C19  C  CR16  0  -0.326  -0.7010  -1.7615  -0.9300
 C8A  P20  P  P     0   1.397   4.0734  -0.8675   0.1279
 C8A  O21  O  O     0  -0.689   4.3873  -1.4204  -1.2058
 C8A  O22  O  OH1   0  -0.753   4.9721   0.3543   0.6514
 C8A  O23  O  OH1   0  -0.731   4.1395  -2.0253   1.2281
 C8A  H1   H  HCR6  0   0.244  -4.5065   0.7313   2.0765
 C8A  H2   H  HCR6  0   0.253  -6.9078   2.4293  -1.0314
 C8A  H3   H  HCR6  0   0.245  -5.4146  -1.5629  -1.4198
 C8A  H4   H  HOH1  0   0.500   0.2608   1.7640  -1.0193
 C8A  H5   H  HOH1  0   0.498   3.9334   2.4748   0.7613
 C8A  H6   H  HCH1  0   0.340   2.1875  -0.0235   1.3353
 C8A  H7   H  HNH1  0   0.395   1.7160  -1.1936  -1.3487
 C8A  H8   H  HCR6  0   0.262   0.2475  -0.1319   1.8908
 C8A  H9   H  HCR6  0   0.246  -2.0770  -0.4996   2.4226
 C8A  H10  H  HCH2  0   0.264  -4.3863  -2.6291   0.4938
 C8A  H11  H  HCH2  0   0.266  -4.1573  -1.7665   2.0019
 C8A  H12  H  HCR6  0   0.253  -5.7978   2.6178   1.1764
 C8A  H13  H  HCR6  0   0.253  -6.7084   0.3250  -2.3230
 C8A  H14  H  HCR6  0   0.245  -2.6674  -2.4713  -1.3237
 C8A  H15  H  HCR6  0   0.260  -0.3189  -2.1251  -1.8768
 C8A  H16  H  HOH1  0   0.508   5.9268   0.2586   0.5208
 C8A  H17  H  HOH1  0   0.497   4.0391  -1.7500   2.1492

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
 C8A  O21  P20  double    1.477  0.020  1.477
 C8A  O23  P20  single    1.599  0.020  1.599
 C8A  P20  O22  single    1.605  0.020  1.605
 C8A  P20  C05  single    1.828  0.020  1.828
 C8A  O03  P02  double    1.481  0.020  1.481
 C8A  O01  P02  single    1.600  0.020  1.600
 C8A  P02  C05  single    1.840  0.020  1.840
 C8A  P02  O04  single    1.599  0.020  1.599
 C8A  C05  N06  single    1.437  0.020  1.437
 C8A  N06  C07  single    1.385  0.020  1.385
 C8A  C07  C19  aromatic  1.400  0.020  1.400
 C8A  C07  C08  aromatic  1.396  0.020  1.396
 C8A  C19  C18  aromatic  1.383  0.020  1.383
 C8A  C08  C09  aromatic  1.388  0.020  1.388
 C8A  C18  C10  aromatic  1.393  0.020  1.393
 C8A  C09  C10  aromatic  1.389  0.020  1.389
 C8A  C10  C11  single    1.508  0.020  1.508
 C8A  C11  C12  single    1.509  0.020  1.509
 C8A  C17  C12  aromatic  1.392  0.020  1.392
 C8A  C17  C16  aromatic  1.389  0.020  1.389
 C8A  C12  C13  aromatic  1.393  0.020  1.393
 C8A  C16  C15  aromatic  1.388  0.020  1.388
 C8A  C13  C14  aromatic  1.388  0.020  1.388
 C8A  C15  C14  aromatic  1.390  0.020  1.390
 C8A  C13  H1   single    0.930  0.020  1.080
 C8A  C15  H2   single    0.930  0.020  1.080
 C8A  C17  H3   single    0.930  0.020  1.080
 C8A  O01  H4   single    0.850  0.020  0.980
 C8A  O04  H5   single    0.850  0.020  0.980
 C8A  C05  H6   single    0.970  0.020  1.090
 C8A  N06  H7   single    0.890  0.020  1.040
 C8A  C08  H8   single    0.930  0.020  1.080
 C8A  C09  H9   single    0.930  0.020  1.080
 C8A  C11  H10  single    0.970  0.020  1.090
 C8A  C11  H11  single    0.970  0.020  1.090
 C8A  C14  H12  single    0.930  0.020  1.080
 C8A  C16  H13  single    0.930  0.020  1.080
 C8A  C18  H14  single    0.930  0.020  1.080
 C8A  C19  H15  single    0.930  0.020  1.080
 C8A  O22  H16  single    0.850  0.020  0.980
 C8A  O23  H17  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
 C8A  C18  C10  C11  121.25  3.000
 C8A  C11  C10  C09  121.43  3.000
 C8A  C18  C10  C09  117.29  3.000
 C8A  H1   C13  C14  119.40  3.000
 C8A  H1   C13  C12  119.74  3.000
 C8A  C14  C13  C12  120.86  3.000
 C8A  H2   C15  C16  120.28  3.000
 C8A  H2   C15  C14  120.27  3.000
 C8A  C16  C15  C14  119.46  3.000
 C8A  H3   C17  C16  119.51  3.000
 C8A  H3   C17  C12  119.60  3.000
 C8A  C16  C17  C12  120.89  3.000
 C8A  H4   O01  P02  114.40  3.000
 C8A  C05  P02  O04  107.39  3.000
 C8A  O04  P02  O03  118.00  3.000
 C8A  C05  P02  O03  111.45  3.000
 C8A  O04  P02  O01   96.84  3.000
 C8A  C05  P02  O01  104.91  3.000
 C8A  O03  P02  O01  116.61  3.000
 C8A  H5   O04  P02  113.89  3.000
 C8A  H6   C05  P20  107.33  3.000
 C8A  H6   C05  N06  110.58  3.000
 C8A  P20  C05  N06  106.68  3.000
 C8A  H6   C05  P02  108.54  3.000
 C8A  N06  C05  P02  111.24  3.000
 C8A  P20  C05  P02  112.41  3.000
 C8A  H7   N06  C07  115.30  3.000
 C8A  H7   N06  C05  115.16  3.000
 C8A  C07  N06  C05  124.12  3.000
 C8A  C19  C07  C08  117.96  3.000
 C8A  C08  C07  N06  123.41  3.000
 C8A  C19  C07  N06  118.59  3.000
 C8A  H8   C08  C09  118.21  3.000
 C8A  H8   C08  C07  121.47  3.000
 C8A  C09  C08  C07  120.32  3.000
 C8A  H9   C09  C08  118.28  3.000
 C8A  H9   C09  C10  119.68  3.000
 C8A  C08  C09  C10  122.04  3.000
 C8A  H11  C11  H10  106.67  3.000
 C8A  H11  C11  C12  109.68  3.000
 C8A  H10  C11  C12  109.36  3.000
 C8A  H11  C11  C10  109.60  3.000
 C8A  H10  C11  C10  109.64  3.000
 C8A  C12  C11  C10  111.75  3.000
 C8A  C11  C12  C17  120.78  3.000
 C8A  C17  C12  C13  118.48  3.000
 C8A  C11  C12  C13  120.72  3.000
 C8A  H12  C14  C15  120.11  3.000
 C8A  H12  C14  C13  119.72  3.000
 C8A  C15  C14  C13  120.17  3.000
 C8A  H13  C16  C17  119.74  3.000
 C8A  H13  C16  C15  120.12  3.000
 C8A  C17  C16  C15  120.14  3.000
 C8A  H14  C18  C19  118.64  3.000
 C8A  H14  C18  C10  119.84  3.000
 C8A  C19  C18  C10  121.52  3.000
 C8A  H15  C19  C18  119.57  3.000
 C8A  H15  C19  C07  119.56  3.000
 C8A  C18  C19  C07  120.87  3.000
 C8A  O23  P20  O22  107.69  3.000
 C8A  O22  P20  O21  117.42  3.000
 C8A  O23  P20  O21  109.97  3.000
 C8A  O22  P20  C05   99.27  3.000
 C8A  O23  P20  C05  106.73  3.000
 C8A  O21  P20  C05  114.81  3.000
 C8A  H16  O22  P20  115.65  3.000
 C8A  H17  O23  P20  116.44  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
 C8A  CONST_01  C07  C19  C18  C10    0.00   0.0  0
 C8A  CONST_02  C07  C08  C09  C10    0.00   0.0  0
 C8A  CONST_03  C16  C17  C12  C13    0.00   0.0  0
 C8A  CONST_04  C16  C15  C14  C13    0.00   0.0  0
 C8A  CONST_05  C12  C17  C16  C15    0.00   0.0  0
 C8A  CONST_06  C12  C13  C14  C15    0.00   0.0  0
 C8A  CONST_07  C14  C13  C12  C17    0.00   0.0  0
 C8A  CONST_08  C14  C15  C16  C17    0.00   0.0  0
 C8A  CONST_09  C18  C19  C07  C08    0.00   0.0  0
 C8A  CONST_10  C18  C10  C09  C08    0.00   0.0  0
 C8A  CONST_11  C19  C07  C08  C09    0.00   0.0  0
 C8A  CONST_12  C19  C18  C10  C09    0.00   0.0  0
 C8A  CONST_13  C18  C19  C07  N06  180.00   0.0  0
 C8A  CONST_14  C09  C08  C07  N06  180.00   0.0  0
 C8A  CONST_15  C11  C10  C09  C08  180.00   0.0  0
 C8A  CONST_16  C19  C18  C10  C11  180.00   0.0  0
 C8A  CONST_17  C16  C17  C12  C11  180.00   0.0  0
 C8A  CONST_18  C14  C13  C12  C11  180.00   0.0  0
 C8A  CONST_19  H15  C19  C18  C10  180.00   0.0  0
 C8A  CONST_20  H8   C08  C09  C10  180.00   0.0  0
 C8A  CONST_21  H3   C17  C12  C13  180.00   0.0  0
 C8A  CONST_22  H2   C15  C14  C13  180.00   0.0  0
 C8A  CONST_23  H1   C13  C14  C15  180.00   0.0  0
 C8A  CONST_24  H14  C18  C19  C07  180.00   0.0  0
 C8A  CONST_25  H9   C09  C08  C07  180.00   0.0  0
 C8A  CONST_26  H13  C16  C17  C12  180.00   0.0  0
 C8A  CONST_27  H12  C14  C13  C12  180.00   0.0  0
 C8A  CONST_28  C19  C07  N06  C05  180.00   0.0  0
 C8A  CONST_30  H7   N06  C07  C08  180.00   0.0  0
 C8A  Var_01    C17  C12  C11  C10   94.89  30.0  2
 C8A  Var_02    C12  C11  C10  C09   91.17  30.0  2
 C8A  Var_03    C07  N06  C05  P02  -86.14  30.0  3
 C8A  Var_04    O21  P20  C05  P02  -78.31  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
 C8A  plan-1  C13  0.020
 C8A  plan-1  C15  0.020
 C8A  plan-1  C17  0.020
 C8A  plan-1  C11  0.020
 C8A  plan-1  C12  0.020
 C8A  plan-1  C14  0.020
 C8A  plan-1  C16  0.020
 C8A  plan-1  H1   0.020
 C8A  plan-1  H2   0.020
 C8A  plan-1  H3   0.020
 C8A  plan-1  H12  0.020
 C8A  plan-1  H13  0.020
 C8A  plan-2  C10  0.020
 C8A  plan-2  N06  0.020
 C8A  plan-2  C07  0.020
 C8A  plan-2  C08  0.020
 C8A  plan-2  C09  0.020
 C8A  plan-2  C11  0.020
 C8A  plan-2  C18  0.020
 C8A  plan-2  C19  0.020
 C8A  plan-2  H8   0.020
 C8A  plan-2  H9   0.020
 C8A  plan-2  H14  0.020
 C8A  plan-2  H15  0.020
 C8A  plan-3  C05  0.020
 C8A  plan-3  N06  0.020
 C8A  plan-3  C07  0.020
 C8A  plan-3  H7   0.020

