# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 23:33:28 2020
#   Inital geometry file: a 78 line input string
#   Ligand name: 2-[(4-chlorophenyl)amino]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)c1ccccc1Nc2ccc(Cl)cc2
#
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
 AYS  AYS  2-[(4-chlorophenyl)amino]benzamide  ligand  28  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 PERFECT
;

data_comp_AYS
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
 AYS  N1   N   NH2   0  -0.770   1.4293   2.2870  -1.0374
 AYS  C4   C   CR6   0   0.342   1.8685  -0.9087   0.5364
 AYS  C5   C   CR6   0  -0.101   2.3067   0.2788  -0.0708
 AYS  C6   C   CR16  0  -0.248   3.5346   0.2943  -0.7276
 AYS  C7   C   C     0   0.486   1.5604   1.5675   0.0905
 AYS  C8   C   CR6   0   0.371  -0.5680  -0.5285   0.7221
 AYS  C10  C   CR16  0  -0.184  -2.8579   0.0936   1.1961
 AYS  C13  C   CR16  0  -0.284  -0.7985  -0.2661  -0.6289
 AYS  C1   C   CR16  0  -0.240   4.3522  -0.8237  -0.7590
 AYS  C2   C   CR16  0  -0.226   3.9304  -1.9856  -0.1301
 AYS  C3   C   CR16  0  -0.307   2.6957  -2.0313   0.4934
 AYS  O1   O   O     0  -0.452   1.1499   1.9439   1.1741
 AYS  C9   C   CR16  0  -0.322  -1.6175  -0.3433   1.6241
 AYS  C11  C   CR6   0  -0.071  -3.0615   0.3725  -0.1469
 AYS  C12  C   CR16  0  -0.203  -2.0329   0.1914  -1.0575
 AYS  CL1  CL  CL    0  -0.126  -4.6056   0.9411  -0.6901
 AYS  H1   H   HNH2  0   0.387   1.6796   1.9240  -1.9389
 AYS  H2   H   HNH2  0   0.384   0.9525   3.1721  -1.0188
 AYS  H3   H   HCR6  0   0.244   3.8811   1.2121  -1.1857
 AYS  H4   H   HCR6  0   0.260  -3.6555   0.2284   1.9134
 AYS  H5   H   HCR6  0   0.261  -0.0266  -0.4411  -1.3663
 AYS  H6   H   HCR6  0   0.240   5.3099  -0.7834  -1.2585
 AYS  H7   H   HCR6  0   0.244   4.5535  -2.8694  -0.1429
 AYS  H8   H   HCR6  0   0.237   2.3571  -2.9560   0.9439
 AYS  H9   H   HNH1  0   0.367   0.6010  -1.6632   1.9445
 AYS  H10  H   HCR6  0   0.247  -1.4623  -0.5330   2.6787
 AYS  H11  H   HCR6  0   0.251  -2.1938   0.3878  -2.1089
 AYS  N2   N   NH1   0  -0.789   0.6477  -0.9998   1.1900

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
 AYS  C12  C13  aromatic  1.384  0.020  1.384
 AYS  C12  C11  aromatic  1.386  0.020  1.386
 AYS  CL1  C11  single    1.733  0.020  1.733
 AYS  C13  C8   aromatic  1.395  0.020  1.395
 AYS  C11  C10  aromatic  1.387  0.020  1.387
 AYS  C2   C3   aromatic  1.384  0.020  1.384
 AYS  C2   C1   aromatic  1.387  0.020  1.387
 AYS  C3   C4   aromatic  1.395  0.020  1.395
 AYS  C1   C6   aromatic  1.385  0.020  1.385
 AYS  C8   N2   single    1.385  0.020  1.385
 AYS  C8   C9   aromatic  1.396  0.020  1.396
 AYS  C10  C9   aromatic  1.383  0.020  1.383
 AYS  C4   N2   single    1.388  0.020  1.388
 AYS  C4   C5   aromatic  1.404  0.020  1.404
 AYS  C6   C5   aromatic  1.393  0.020  1.393
 AYS  C5   C7   single    1.498  0.020  1.498
 AYS  N1   C7   single    1.344  0.020  1.344
 AYS  C7   O1   double    1.218  0.020  1.218
 AYS  N1   H1   single    0.860  0.020  1.020
 AYS  N1   H2   single    0.860  0.020  1.020
 AYS  C6   H3   single    0.930  0.020  1.080
 AYS  C10  H4   single    0.930  0.020  1.080
 AYS  C13  H5   single    0.930  0.020  1.080
 AYS  C1   H6   single    0.930  0.020  1.080
 AYS  C2   H7   single    0.930  0.020  1.080
 AYS  C3   H8   single    0.930  0.020  1.080
 AYS  N2   H9   single    0.860  0.020  1.020
 AYS  C9   H10  single    0.930  0.020  1.080
 AYS  C12  H11  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
 AYS  H2   N1   H1   116.96  3.000
 AYS  H2   N1   C7   120.12  3.000
 AYS  H1   N1   C7   122.40  3.000
 AYS  N2   C4   C3   118.90  3.000
 AYS  N2   C4   C5   122.26  3.000
 AYS  C3   C4   C5   118.83  3.000
 AYS  C7   C5   C6   118.72  3.000
 AYS  C7   C5   C4   121.71  3.000
 AYS  C6   C5   C4   119.25  3.000
 AYS  H3   C6   C1   119.06  3.000
 AYS  H3   C6   C5   119.41  3.000
 AYS  C1   C6   C5   121.47  3.000
 AYS  O1   C7   C5   121.97  3.000
 AYS  O1   C7   N1   123.23  3.000
 AYS  C5   C7   N1   114.75  3.000
 AYS  C9   C8   N2   119.12  3.000
 AYS  C9   C8   C13  118.44  3.000
 AYS  N2   C8   C13  122.41  3.000
 AYS  H4   C10  C11  120.61  3.000
 AYS  H4   C10  C9   119.72  3.000
 AYS  C11  C10  C9   119.66  3.000
 AYS  H5   C13  C12  118.60  3.000
 AYS  H5   C13  C8   120.77  3.000
 AYS  C12  C13  C8   120.61  3.000
 AYS  H6   C1   C2   120.68  3.000
 AYS  H6   C1   C6   120.22  3.000
 AYS  C2   C1   C6   119.10  3.000
 AYS  H7   C2   C3   119.50  3.000
 AYS  H7   C2   C1   120.27  3.000
 AYS  C3   C2   C1   120.22  3.000
 AYS  H8   C3   C2   119.64  3.000
 AYS  H8   C3   C4   119.27  3.000
 AYS  C2   C3   C4   121.08  3.000
 AYS  H10  C9   C10  119.03  3.000
 AYS  H10  C9   C8   119.88  3.000
 AYS  C10  C9   C8   121.08  3.000
 AYS  CL1  C11  C12  119.89  3.000
 AYS  CL1  C11  C10  120.03  3.000
 AYS  C12  C11  C10  120.08  3.000
 AYS  H11  C12  C11  120.31  3.000
 AYS  H11  C12  C13  119.58  3.000
 AYS  C11  C12  C13  120.11  3.000
 AYS  H9   N2   C8   115.92  3.000
 AYS  H9   N2   C4   115.94  3.000
 AYS  C8   N2   C4   126.20  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
 AYS  CONST_01  C1   C2   C3   C4      0.00   0.0  0
 AYS  CONST_02  C1   C6   C5   C4      0.00   0.0  0
 AYS  CONST_03  C2   C3   C4   C5      0.00   0.0  0
 AYS  CONST_04  C2   C1   C6   C5      0.00   0.0  0
 AYS  CONST_05  C3   C2   C1   C6      0.00   0.0  0
 AYS  CONST_06  C3   C4   C5   C6      0.00   0.0  0
 AYS  CONST_07  C11  C12  C13  C8      0.00   0.0  0
 AYS  CONST_08  C11  C10  C9   C8      0.00   0.0  0
 AYS  CONST_09  C13  C12  C11  C10     0.00   0.0  0
 AYS  CONST_10  C13  C8   C9   C10     0.00   0.0  0
 AYS  CONST_11  C12  C13  C8   C9      0.00   0.0  0
 AYS  CONST_12  C12  C11  C10  C9      0.00   0.0  0
 AYS  CONST_13  N2   C4   C5   C6    180.00   0.0  0
 AYS  CONST_14  C3   C4   C5   C7    180.00   0.0  0
 AYS  CONST_15  C1   C6   C5   C7    180.00   0.0  0
 AYS  CONST_16  N2   C8   C9   C10   180.00   0.0  0
 AYS  CONST_17  CL1  C11  C12  C13   180.00   0.0  0
 AYS  CONST_18  N2   C4   C3   C2    180.00   0.0  0
 AYS  CONST_19  C12  C13  C8   N2    180.00   0.0  0
 AYS  CONST_20  CL1  C11  C10  C9    180.00   0.0  0
 AYS  CONST_21  H7   C2   C3   C4    180.00   0.0  0
 AYS  CONST_22  H3   C6   C5   C4    180.00   0.0  0
 AYS  CONST_23  H8   C3   C4   C5    180.00   0.0  0
 AYS  CONST_24  H6   C1   C6   C5    180.00   0.0  0
 AYS  CONST_25  H11  C12  C13  C8    180.00   0.0  0
 AYS  CONST_26  H4   C10  C9   C8    180.00   0.0  0
 AYS  CONST_27  H10  C9   C8   C13   180.00   0.0  0
 AYS  CONST_28  H5   C13  C8   C9    180.00   0.0  0
 AYS  CONST_29  H1   N1   C7   C5      0.00   0.0  0
 AYS  CONST_30  H2   N1   C7   C5    180.00   0.0  0
 AYS  Var_01    C13  C8   N2   C4     20.16  30.0  3
 AYS  Var_02    C8   N2   C4   C5     45.86  30.0  2
 AYS  Var_03    C4   C5   C7   N1   -137.01  30.0  2

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
 AYS  plan-1  C4   0.020
 AYS  plan-1  C5   0.020
 AYS  plan-1  C6   0.020
 AYS  plan-1  C7   0.020
 AYS  plan-1  C1   0.020
 AYS  plan-1  C2   0.020
 AYS  plan-1  C3   0.020
 AYS  plan-1  H3   0.020
 AYS  plan-1  H6   0.020
 AYS  plan-1  H7   0.020
 AYS  plan-1  H8   0.020
 AYS  plan-1  N2   0.020
 AYS  plan-2  C8   0.020
 AYS  plan-2  C10  0.020
 AYS  plan-2  C13  0.020
 AYS  plan-2  C9   0.020
 AYS  plan-2  C11  0.020
 AYS  plan-2  C12  0.020
 AYS  plan-2  CL1  0.020
 AYS  plan-2  H4   0.020
 AYS  plan-2  H5   0.020
 AYS  plan-2  H10  0.020
 AYS  plan-2  H11  0.020
 AYS  plan-2  N2   0.020
 AYS  plan-3  N1   0.020
 AYS  plan-3  C5   0.020
 AYS  plan-3  C7   0.020
 AYS  plan-3  O1   0.020
 AYS  plan-3  H1   0.020
 AYS  plan-3  H2   0.020

