# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 07:30:29 2020
#   Inital geometry file: a 84 line input string
#   Ligand name: ~{N}-(4-phenylazanylphenyl)ethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)Nc1ccc(Nc2ccccc2)cc1
#
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
 B1A  B1A  ~{N}-(4-phenylazanylphenyl)ethanamide  ligand  31  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_B1A
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
 B1A  N1   N  NH1   0  -0.734  -3.6269   0.4963   0.3310
 B1A  C4   C  CR16  0  -0.303  -1.9197  -1.1785  -0.3212
 B1A  C5   C  CR16  0  -0.333  -0.5788  -1.5284  -0.3635
 B1A  C6   C  CR6   0   0.343   0.4146  -0.7100   0.1729
 B1A  C7   C  CR16  0  -0.310   0.0172   0.4893   0.7691
 B1A  C8   C  CR16  0  -0.340  -1.3156   0.8528   0.7924
 B1A  C10  C  CR16  0  -0.333   2.8649   0.9450  -0.4591
 B1A  C13  C  CR16  0  -0.244   5.2936  -0.2586   0.1308
 B1A  C2   C  C     0   0.511  -4.7681  -0.0639  -0.1375
 B1A  O1   O  O     0  -0.481  -4.8106  -1.1281  -0.7332
 B1A  C3   C  CR6   0   0.348  -2.3073   0.0331   0.2500
 B1A  C9   C  CR6   0   0.360   2.8783  -0.3756   0.0034
 B1A  C11  C  CR16  0  -0.246   4.0528   1.6469  -0.6051
 B1A  C12  C  CR16  0  -0.288   5.2757   1.0588  -0.3124
 B1A  C14  C  CR16  0  -0.350   4.1150  -0.9665   0.2941
 B1A  H1   H  HNH1  0   0.414  -3.7323   1.3766   0.8105
 B1A  H2   H  HCR6  0   0.280  -2.6471  -1.8503  -0.7458
 B1A  H3   H  HCR6  0   0.264  -0.3006  -2.4676  -0.8267
 B1A  H4   H  HCR6  0   0.277   0.7431   1.1424   1.2346
 B1A  H5   H  HCR6  0   0.270  -1.5916   1.7918   1.2584
 B1A  H7   H  HCR6  0   0.254   6.2348  -0.7415   0.3607
 B1A  H12  H  HCR6  0   0.254   4.0151   2.6668  -0.9670
 B1A  H13  H  HCR6  0   0.248   6.1969   1.6128  -0.4333
 B1A  H14  H  HCR6  0   0.260   4.1449  -1.9889   0.6532
 B1A  N2   N  NH1   0  -0.797   1.7356  -1.1392   0.1539
 B1A  C1   C  CH3   0  -0.782  -6.0130   0.7454   0.1284
 B1A  H6   H  HCR6  0   0.270   1.9339   1.4255  -0.7267
 B1A  H8   H  HCH3  0   0.253  -5.8349   1.6542   0.7001
 B1A  H9   H  HCH3  0   0.271  -6.4704   1.0218  -0.8221
 B1A  H10  H  HCH3  0   0.270  -6.7329   0.1325   0.6698
 B1A  H11  H  HNH1  0   0.397   1.8694  -2.1367   0.1107

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
 B1A  C11  C12  aromatic  1.388  0.020  1.388
 B1A  C11  C10  aromatic  1.387  0.020  1.387
 B1A  C12  C13  aromatic  1.390  0.020  1.390
 B1A  C10  C9   aromatic  1.399  0.020  1.399
 B1A  C13  C14  aromatic  1.384  0.020  1.384
 B1A  C9   C14  aromatic  1.401  0.020  1.401
 B1A  C9   N2   single    1.383  0.020  1.383
 B1A  C7   C8   aromatic  1.382  0.020  1.382
 B1A  C7   C6   aromatic  1.397  0.020  1.397
 B1A  C8   C3   aromatic  1.396  0.020  1.396
 B1A  N2   C6   single    1.389  0.020  1.389
 B1A  C6   C5   aromatic  1.394  0.020  1.394
 B1A  C3   N1   single    1.401  0.020  1.401
 B1A  C3   C4   aromatic  1.394  0.020  1.394
 B1A  C1   C2   single    1.508  0.020  1.508
 B1A  N1   C2   single    1.355  0.020  1.355
 B1A  C5   C4   aromatic  1.386  0.020  1.386
 B1A  C2   O1   double    1.220  0.020  1.220
 B1A  N1   H1   single    0.860  0.020  1.020
 B1A  C4   H2   single    0.930  0.020  1.080
 B1A  C5   H3   single    0.930  0.020  1.080
 B1A  C7   H4   single    0.930  0.020  1.080
 B1A  C8   H5   single    0.930  0.020  1.080
 B1A  C10  H6   single    0.930  0.020  1.080
 B1A  C13  H7   single    0.930  0.020  1.080
 B1A  C1   H8   single    0.970  0.020  1.090
 B1A  C1   H9   single    0.970  0.020  1.090
 B1A  C1   H10  single    0.970  0.020  1.090
 B1A  N2   H11  single    0.860  0.020  1.020
 B1A  C11  H12  single    0.930  0.020  1.080
 B1A  C12  H13  single    0.930  0.020  1.080
 B1A  C14  H14  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
 B1A  H1   N1   C3   114.50  3.000
 B1A  H1   N1   C2   115.95  3.000
 B1A  C3   N1   C2   129.55  3.000
 B1A  H2   C4   C3   121.03  3.000
 B1A  H2   C4   C5   118.92  3.000
 B1A  C3   C4   C5   120.04  3.000
 B1A  H3   C5   C6   119.36  3.000
 B1A  H3   C5   C4   118.70  3.000
 B1A  C6   C5   C4   121.95  3.000
 B1A  N2   C6   C7   122.79  3.000
 B1A  N2   C6   C5   119.40  3.000
 B1A  C7   C6   C5   117.73  3.000
 B1A  H4   C7   C8   118.76  3.000
 B1A  H4   C7   C6   120.74  3.000
 B1A  C8   C7   C6   120.49  3.000
 B1A  H5   C8   C3   119.65  3.000
 B1A  H5   C8   C7   118.73  3.000
 B1A  C3   C8   C7   121.61  3.000
 B1A  H6   C10  C11  119.10  3.000
 B1A  H6   C10  C9   120.63  3.000
 B1A  C11  C10  C9   120.26  3.000
 B1A  H7   C13  C14  119.14  3.000
 B1A  H7   C13  C12  120.11  3.000
 B1A  C14  C13  C12  120.74  3.000
 B1A  O1   C2   C1   121.68  3.000
 B1A  O1   C2   N1   123.96  3.000
 B1A  C1   C2   N1   114.35  3.000
 B1A  C8   C3   C4   118.15  3.000
 B1A  C4   C3   N1   124.95  3.000
 B1A  C8   C3   N1   116.91  3.000
 B1A  C14  C9   N2   118.29  3.000
 B1A  N2   C9   C10  123.32  3.000
 B1A  C14  C9   C10  118.37  3.000
 B1A  H12  C11  C12  120.01  3.000
 B1A  H12  C11  C10  118.80  3.000
 B1A  C12  C11  C10  121.19  3.000
 B1A  H13  C12  C11  120.65  3.000
 B1A  H13  C12  C13  120.66  3.000
 B1A  C11  C12  C13  118.69  3.000
 B1A  H14  C14  C9   119.39  3.000
 B1A  H14  C14  C13  119.86  3.000
 B1A  C9   C14  C13  120.75  3.000
 B1A  H11  N2   C9   115.63  3.000
 B1A  H11  N2   C6   115.65  3.000
 B1A  C9   N2   C6   128.08  3.000
 B1A  H10  C1   H9   107.37  3.000
 B1A  H10  C1   H8   108.47  3.000
 B1A  H9   C1   H8   108.35  3.000
 B1A  H10  C1   C2   109.33  3.000
 B1A  H9   C1   C2   109.18  3.000
 B1A  H8   C1   C2   113.93  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
 B1A  CONST_01  C7   C8   C3   C4     0.00   0.0  0
 B1A  CONST_02  C7   C6   C5   C4     0.00   0.0  0
 B1A  CONST_03  C8   C7   C6   C5     0.00   0.0  0
 B1A  CONST_04  C8   C3   C4   C5     0.00   0.0  0
 B1A  CONST_05  C3   C8   C7   C6     0.00   0.0  0
 B1A  CONST_06  C3   C4   C5   C6     0.00   0.0  0
 B1A  CONST_07  C13  C12  C11  C10    0.00   0.0  0
 B1A  CONST_08  C13  C14  C9   C10    0.00   0.0  0
 B1A  CONST_09  C12  C11  C10  C9     0.00   0.0  0
 B1A  CONST_10  C12  C13  C14  C9     0.00   0.0  0
 B1A  CONST_11  C14  C13  C12  C11    0.00   0.0  0
 B1A  CONST_12  C14  C9   C10  C11    0.00   0.0  0
 B1A  CONST_13  C7   C8   C3   N1   180.00   0.0  0
 B1A  CONST_14  C5   C4   C3   N1   180.00   0.0  0
 B1A  CONST_15  N2   C6   C5   C4   180.00   0.0  0
 B1A  CONST_16  N2   C6   C7   C8   180.00   0.0  0
 B1A  CONST_17  N2   C9   C14  C13  180.00   0.0  0
 B1A  CONST_18  C11  C10  C9   N2   180.00   0.0  0
 B1A  CONST_19  H5   C8   C3   C4   180.00   0.0  0
 B1A  CONST_20  H4   C7   C6   C5   180.00   0.0  0
 B1A  CONST_21  H2   C4   C5   C6   180.00   0.0  0
 B1A  CONST_22  H3   C5   C6   C7   180.00   0.0  0
 B1A  CONST_23  H13  C12  C11  C10  180.00   0.0  0
 B1A  CONST_24  H14  C14  C9   C10  180.00   0.0  0
 B1A  CONST_25  H12  C11  C12  C13  180.00   0.0  0
 B1A  CONST_26  H7   C13  C14  C9   180.00   0.0  0
 B1A  CONST_27  H6   C10  C11  C12  180.00   0.0  0
 B1A  CONST_28  C2   N1   C3   C4     0.00   0.0  0
 B1A  CONST_29  C2   N1   C3   C8   180.00   0.0  0
 B1A  CONST_30  H1   N1   C3   C4   180.00   0.0  0
 B1A  CONST_31  C3   N1   C2   C1   180.00   0.0  0
 B1A  CONST_32  C3   N1   C2   O1     0.00   0.0  0
 B1A  Var_01    C9   N2   C6   C5   145.97  30.0  3
 B1A  Var_02    C10  C9   N2   C6   -15.11  30.0  2
 B1A  Var_03    H8   C1   C2   N1    -2.47  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
 B1A  plan-1  N1   0.020
 B1A  plan-1  C4   0.020
 B1A  plan-1  C5   0.020
 B1A  plan-1  C6   0.020
 B1A  plan-1  C7   0.020
 B1A  plan-1  C8   0.020
 B1A  plan-1  C3   0.020
 B1A  plan-1  H2   0.020
 B1A  plan-1  H3   0.020
 B1A  plan-1  H4   0.020
 B1A  plan-1  H5   0.020
 B1A  plan-1  N2   0.020
 B1A  plan-2  C10  0.020
 B1A  plan-2  C13  0.020
 B1A  plan-2  C9   0.020
 B1A  plan-2  C11  0.020
 B1A  plan-2  C12  0.020
 B1A  plan-2  C14  0.020
 B1A  plan-2  H7   0.020
 B1A  plan-2  H12  0.020
 B1A  plan-2  H13  0.020
 B1A  plan-2  H14  0.020
 B1A  plan-2  N2   0.020
 B1A  plan-2  H6   0.020
 B1A  plan-3  N1   0.020
 B1A  plan-3  C2   0.020
 B1A  plan-3  O1   0.020
 B1A  plan-3  C3   0.020
 B1A  plan-3  H1   0.020
 B1A  plan-3  C1   0.020

