# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 01:27:55 2020
#   Inital geometry file: a 66 line input string
#   Ligand name: N-[(E)-(4-methylphenyl)methylidene]acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)N=Cc1ccc(C)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
 J5S  J5S  N-[(E)-(4-methylphenyl)methylidene]acetamide  ligand  23  12  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_J5S
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
 J5S  C4   C  CR16  0  -0.276   1.1873   1.2461   0.2763
 J5S  C5   C  CR16  0  -0.284   2.5579   1.0476   0.3106
 J5S  C6   C  CR6   0   0.100   3.1061  -0.1960   0.0037
 J5S  C7   C  CH3   0  -0.722   4.5856  -0.4229   0.0745
 J5S  C8   C  CR16  0  -0.280   2.2395  -1.2355  -0.3455
 J5S  O    O  O     0  -0.419  -3.7352   0.6586  -1.3183
 J5S  C1   C  C     0   0.447  -3.3053  -0.1384  -0.5137
 J5S  C    C  CH3   0  -0.767  -4.1660  -0.9495   0.4092
 J5S  N    N  N     0  -0.398  -1.9536  -0.4378  -0.4213
 J5S  C3   C  CR6   0   0.039   0.3288   0.2046  -0.0716
 J5S  C9   C  CR16  0  -0.259   0.8718  -1.0437  -0.3828
 J5S  H1   H  HCR6  0   0.262   0.7809   2.2208   0.5197
 J5S  H2   H  HCR6  0   0.256   3.2096   1.8707   0.5778
 J5S  H3   H  HCH3  0   0.256   4.8791  -0.7232   1.0826
 J5S  H4   H  HCH3  0   0.249   4.9030  -1.2138  -0.6039
 J5S  H5   H  HCH3  0   0.249   5.1416   0.4818  -0.1686
 J5S  H6   H  HCR6  0   0.257   2.6471  -2.2080  -0.5938
 J5S  H7   H  HCH3  0   0.258  -5.2200  -0.7301   0.2592
 J5S  H8   H  HCH3  0   0.271  -3.9912  -2.0139   0.2497
 J5S  H9   H  HCH3  0   0.267  -3.9003  -0.7375   1.4462
 J5S  H10  H  H     0   0.255  -1.4170   1.4689   0.1606
 J5S  H11  H  HCR6  0   0.260   0.2179  -1.8628  -0.6540
 J5S  C2   C  C1    0  -0.022  -1.1071   0.4553  -0.1104

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
 J5S  O   C1   double    1.211  0.020  1.211
 J5S  C   C1   single    1.500  0.020  1.500
 J5S  C1  N    single    1.387  0.020  1.387
 J5S  N   C2   double    1.269  0.020  1.269
 J5S  C2  C3   single    1.458  0.020  1.458
 J5S  C4  C3   aromatic  1.394  0.020  1.394
 J5S  C4  C5   aromatic  1.385  0.020  1.385
 J5S  C3  C9   aromatic  1.396  0.020  1.396
 J5S  C5  C6   aromatic  1.393  0.020  1.393
 J5S  C9  C8   aromatic  1.382  0.020  1.382
 J5S  C6  C8   aromatic  1.398  0.020  1.398
 J5S  C6  C7   single    1.498  0.020  1.498
 J5S  C4  H1   single    0.930  0.020  1.080
 J5S  C5  H2   single    0.930  0.020  1.080
 J5S  C7  H3   single    0.970  0.020  1.090
 J5S  C7  H4   single    0.970  0.020  1.090
 J5S  C7  H5   single    0.970  0.020  1.090
 J5S  C8  H6   single    0.930  0.020  1.080
 J5S  C   H7   single    0.970  0.020  1.090
 J5S  C   H8   single    0.970  0.020  1.090
 J5S  C   H9   single    0.970  0.020  1.090
 J5S  C2  H10  single    0.930  0.020  1.080
 J5S  C9  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
 J5S  H1   C4  C3  119.81  3.000
 J5S  H1   C4  C5  119.63  3.000
 J5S  C3   C4  C5  120.56  3.000
 J5S  H2   C5  C6  119.72  3.000
 J5S  H2   C5  C4  119.50  3.000
 J5S  C6   C5  C4  120.78  3.000
 J5S  C8   C6  C7  120.75  3.000
 J5S  C7   C6  C5  120.88  3.000
 J5S  C8   C6  C5  118.35  3.000
 J5S  H5   C7  H4  108.38  3.000
 J5S  H5   C7  H3  107.29  3.000
 J5S  H4   C7  H3  107.27  3.000
 J5S  H5   C7  C6  111.57  3.000
 J5S  H4   C7  C6  111.60  3.000
 J5S  H3   C7  C6  110.52  3.000
 J5S  H6   C8  C9  119.40  3.000
 J5S  H6   C8  C6  119.45  3.000
 J5S  C9   C8  C6  121.15  3.000
 J5S  N    C1  C   113.66  3.000
 J5S  N    C1  O   122.14  3.000
 J5S  C    C1  O   124.10  3.000
 J5S  H9   C   H8  106.83  3.000
 J5S  H9   C   H7  109.14  3.000
 J5S  H8   C   H7  109.41  3.000
 J5S  H9   C   C1  109.87  3.000
 J5S  H8   C   C1  110.24  3.000
 J5S  H7   C   C1  111.24  3.000
 J5S  C2   N   C1  120.95  3.000
 J5S  C9   C3  C2  122.05  3.000
 J5S  C9   C3  C4  118.95  3.000
 J5S  C2   C3  C4  119.00  3.000
 J5S  H11  C9  C3  119.82  3.000
 J5S  H11  C9  C8  119.98  3.000
 J5S  C3   C9  C8  120.20  3.000
 J5S  H10  C2  C3  115.57  3.000
 J5S  H10  C2  N   121.58  3.000
 J5S  C3   C2  N   122.84  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
 J5S  CONST_01  C8   C9  C3  C4     0.00   0.0  0
 J5S  CONST_02  C8   C6  C5  C4     0.00   0.0  0
 J5S  CONST_03  C9   C3  C4  C5     0.00   0.0  0
 J5S  CONST_04  C9   C8  C6  C5     0.00   0.0  0
 J5S  CONST_05  C3   C4  C5  C6     0.00   0.0  0
 J5S  CONST_06  C3   C9  C8  C6     0.00   0.0  0
 J5S  CONST_07  C7   C6  C5  C4   180.00   0.0  0
 J5S  CONST_08  C2   C3  C4  C5   180.00   0.0  0
 J5S  CONST_09  C9   C8  C6  C7   180.00   0.0  0
 J5S  CONST_10  C2   C3  C9  C8   180.00   0.0  0
 J5S  CONST_11  H11  C9  C3  C4   180.00   0.0  0
 J5S  CONST_12  H6   C8  C6  C5   180.00   0.0  0
 J5S  CONST_13  H1   C4  C5  C6   180.00   0.0  0
 J5S  CONST_14  H2   C5  C6  C8   180.00   0.0  0
 J5S  Var_01    N    C2  C3  C4   179.78  30.0  2
 J5S  Var_02    H3   C7  C6  C5    87.71  30.0  2
 J5S  Var_03    C3   C2  N   C1  -176.60   0.0  2
 J5S  Var_04    H7   C   C1  O      0.14  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
 J5S  plan-1  C4   0.020
 J5S  plan-1  C5   0.020
 J5S  plan-1  C6   0.020
 J5S  plan-1  C7   0.020
 J5S  plan-1  C8   0.020
 J5S  plan-1  C3   0.020
 J5S  plan-1  C9   0.020
 J5S  plan-1  H1   0.020
 J5S  plan-1  H2   0.020
 J5S  plan-1  H6   0.020
 J5S  plan-1  H11  0.020
 J5S  plan-1  C2   0.020
 J5S  plan-2  O    0.020
 J5S  plan-2  C1   0.020
 J5S  plan-2  C    0.020
 J5S  plan-2  N    0.020
 J5S  plan-2  C3   0.020
 J5S  plan-2  H10  0.020
 J5S  plan-2  C2   0.020

