# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 02:11:15 2020
#   Inital geometry file: a 66 line input string
#   Ligand name: N-[(E)-(3-methylphenyl)methylidene]acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)N=Cc1cccc(C)c1
#
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
 J5J  J5J  N-[(E)-(3-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_J5J
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
 J5J  C    C  CH3   0  -0.767   4.1668  -0.4918   0.4644
 J5J  O    O  O     0  -0.417   3.5372   0.7963  -1.4595
 J5J  C1   C  C     0   0.447   3.2159   0.0520  -0.5599
 J5J  C2   C  C1    0  -0.019   0.9435   0.3473  -0.2518
 J5J  C3   C  CR6   0   0.078  -0.4394  -0.1190  -0.1818
 J5J  C4   C  CR16  0  -0.294  -0.7676  -1.4690  -0.3156
 J5J  C5   C  CR16  0  -0.224  -2.0942  -1.8538  -0.2572
 J5J  C6   C  CR16  0  -0.292  -3.0936  -0.9049  -0.0656
 J5J  N    N  N     0  -0.396   1.9231  -0.4379  -0.4326
 J5J  C7   C  CR6   0   0.114  -2.7873   0.4463   0.0748
 J5J  C9   C  CR16  0  -0.346  -1.4487   0.8218   0.0124
 J5J  C8   C  CH3   0  -0.720  -3.8650   1.4637   0.3106
 J5J  H1   H  HCH3  0   0.268   3.8621  -0.1669   1.4608
 J5J  H2   H  HCH3  0   0.271   4.1381  -1.5814   0.4652
 J5J  H3   H  HCH3  0   0.259   5.1834  -0.1560   0.2763
 J5J  H4   H  H     0   0.256   1.0856   1.4247  -0.1269
 J5J  H5   H  HCR6  0   0.260   0.0130  -2.2037  -0.4632
 J5J  H6   H  HCR6  0   0.263  -2.3585  -2.8978  -0.3636
 J5J  H7   H  HCR6  0   0.258  -4.1286  -1.2240  -0.0263
 J5J  H8   H  HCR6  0   0.256  -1.1845   1.8691   0.1144
 J5J  H9   H  HCH3  0   0.253  -4.0680   1.5743   1.3777
 J5J  H10  H  HCH3  0   0.247  -3.5802   2.4440  -0.0693
 J5J  H11  H  HCH3  0   0.247  -4.7993   1.1724  -0.1679

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
 J5J  O   C1   double    1.211  0.020  1.211
 J5J  C   C1   single    1.500  0.020  1.500
 J5J  C1  N    single    1.388  0.020  1.388
 J5J  N   C2   double    1.268  0.020  1.268
 J5J  C2  C3   single    1.461  0.020  1.461
 J5J  C3  C9   aromatic  1.393  0.020  1.393
 J5J  C3  C4   aromatic  1.396  0.020  1.396
 J5J  C9  C7   aromatic  1.392  0.020  1.392
 J5J  C4  C5   aromatic  1.383  0.020  1.383
 J5J  C7  C8   single    1.501  0.020  1.501
 J5J  C7  C6   aromatic  1.393  0.020  1.393
 J5J  C5  C6   aromatic  1.391  0.020  1.391
 J5J  C   H1   single    0.970  0.020  1.090
 J5J  C   H2   single    0.970  0.020  1.090
 J5J  C   H3   single    0.970  0.020  1.090
 J5J  C2  H4   single    0.930  0.020  1.080
 J5J  C4  H5   single    0.930  0.020  1.080
 J5J  C5  H6   single    0.930  0.020  1.080
 J5J  C6  H7   single    0.930  0.020  1.080
 J5J  C9  H8   single    0.930  0.020  1.080
 J5J  C8  H9   single    0.970  0.020  1.090
 J5J  C8  H10  single    0.970  0.020  1.090
 J5J  C8  H11  single    0.970  0.020  1.090

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
 J5J  H3   C   H2   109.49  3.000
 J5J  H3   C   H1   109.10  3.000
 J5J  H2   C   H1   106.83  3.000
 J5J  H3   C   C1   111.27  3.000
 J5J  H2   C   C1   110.26  3.000
 J5J  H1   C   C1   109.79  3.000
 J5J  N    C1  O    122.15  3.000
 J5J  N    C1  C    113.57  3.000
 J5J  O    C1  C    124.20  3.000
 J5J  H4   C2  N    121.72  3.000
 J5J  H4   C2  C3   115.58  3.000
 J5J  N    C2  C3   122.70  3.000
 J5J  C9   C3  C4   119.75  3.000
 J5J  C4   C3  C2   121.78  3.000
 J5J  C9   C3  C2   118.47  3.000
 J5J  H5   C4  C5   120.59  3.000
 J5J  H5   C4  C3   120.02  3.000
 J5J  C5   C4  C3   119.39  3.000
 J5J  H6   C5  C6   119.74  3.000
 J5J  H6   C5  C4   119.92  3.000
 J5J  C6   C5  C4   120.34  3.000
 J5J  H7   C6  C7   119.47  3.000
 J5J  H7   C6  C5   119.35  3.000
 J5J  C7   C6  C5   121.18  3.000
 J5J  C2   N   C1   120.91  3.000
 J5J  C8   C7  C9   120.99  3.000
 J5J  C8   C7  C6   121.05  3.000
 J5J  C9   C7  C6   117.96  3.000
 J5J  H8   C9  C7   119.37  3.000
 J5J  H8   C9  C3   119.24  3.000
 J5J  C7   C9  C3   121.39  3.000
 J5J  H11  C8  H10  108.16  3.000
 J5J  H11  C8  H9   107.27  3.000
 J5J  H10  C8  H9   107.36  3.000
 J5J  H11  C8  C7   111.45  3.000
 J5J  H10  C8  C7   111.56  3.000
 J5J  H9   C8  C7   110.84  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
 J5J  CONST_01  C6  C7  C9  C3    0.00   0.0  0
 J5J  CONST_02  C6  C5  C4  C3    0.00   0.0  0
 J5J  CONST_03  C7  C9  C3  C4    0.00   0.0  0
 J5J  CONST_04  C7  C6  C5  C4    0.00   0.0  0
 J5J  CONST_05  C9  C3  C4  C5    0.00   0.0  0
 J5J  CONST_06  C9  C7  C6  C5    0.00   0.0  0
 J5J  CONST_07  C7  C9  C3  C2  180.00   0.0  0
 J5J  CONST_08  C5  C4  C3  C2  180.00   0.0  0
 J5J  CONST_09  C8  C7  C9  C3  180.00   0.0  0
 J5J  CONST_10  C8  C7  C6  C5  180.00   0.0  0
 J5J  CONST_11  H6  C5  C4  C3  180.00   0.0  0
 J5J  CONST_12  H8  C9  C3  C4  180.00   0.0  0
 J5J  CONST_13  H7  C6  C5  C4  180.00   0.0  0
 J5J  CONST_14  H5  C4  C5  C6  180.00   0.0  0
 J5J  Var_01    N   C2  C3  C4   -0.22  30.0  2
 J5J  Var_02    H9  C8  C7  C6   88.03  30.0  2
 J5J  Var_03    C3  C2  N   C1  176.75   0.0  2
 J5J  Var_04    H1  C   C1  O   119.14  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
 J5J  plan-1  C2  0.020
 J5J  plan-1  C3  0.020
 J5J  plan-1  C4  0.020
 J5J  plan-1  C5  0.020
 J5J  plan-1  C6  0.020
 J5J  plan-1  C7  0.020
 J5J  plan-1  C9  0.020
 J5J  plan-1  C8  0.020
 J5J  plan-1  H5  0.020
 J5J  plan-1  H6  0.020
 J5J  plan-1  H7  0.020
 J5J  plan-1  H8  0.020
 J5J  plan-2  C   0.020
 J5J  plan-2  O   0.020
 J5J  plan-2  C1  0.020
 J5J  plan-2  C2  0.020
 J5J  plan-2  C3  0.020
 J5J  plan-2  N   0.020
 J5J  plan-2  H4  0.020

