# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 03:58:14 2022
#   Inital geometry file: a 72 line input string
#   Ligand name: ~{N}-[2-(2-methylphenyl)ethyl]ethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)NCCc1ccccc1C
#
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
 U78  U78  ~{N}-[2-(2-methylphenyl)ethyl]ethanamide  ligand  28  13  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_U78
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
 U78  C1   C  CH3   0  -0.774  -2.5009  -28.1113  25.2112
 U78  C2   C  C     0   0.517  -3.7530  -27.4857  25.7749
 U78  O1   O  O     0  -0.499  -4.7677  -28.1442  25.9646
 U78  N1   N  NH1   0  -0.622  -3.6806  -26.1683  26.0339
 U78  C3   C  CH2   0  -0.282  -4.7737  -25.4143  26.6009
 U78  C4   C  CH2   0  -0.529  -4.8412  -25.5016  28.1305
 U78  C5   C  CR6   0   0.089  -6.0474  -24.7765  28.6608
 U78  C6   C  CR16  0  -0.297  -5.9436  -23.4277  28.9905
 U78  C7   C  CR16  0  -0.258  -7.0404  -22.7049  29.4393
 U78  C8   C  CR16  0  -0.256  -8.2678  -23.3380  29.5631
 U78  C9   C  CR16  0  -0.292  -8.3819  -24.6828  29.2376
 U78  C10  C  CR6   0   0.059  -7.2889  -25.4181  28.7840
 U78  C11  C  CH3   0  -0.749  -7.4514  -26.8765  28.4584
 U78  H1   H  HCH3  0   0.264  -2.7146  -28.5146  24.2212
 U78  H2   H  HCH3  0   0.247  -1.6637  -27.4212  25.1272
 U78  H3   H  HCH3  0   0.262  -2.1984  -28.9473  25.8414
 U78  H4   H  HNH1  0   0.400  -2.8029  -25.6943  25.8999
 U78  H5   H  HCH2  0   0.255  -4.6505  -24.3728  26.3019
 U78  H6   H  HCH2  0   0.247  -5.7103  -25.7584  26.1612
 U78  H7   H  HCH2  0   0.250  -4.8529  -26.5505  28.4322
 U78  H8   H  HCH2  0   0.251  -3.9313  -25.0644  28.5477
 U78  H9   H  HCR6  0   0.242  -4.9815  -22.9368  28.8952
 U78  H10  H  HCR6  0   0.248  -6.9339  -21.6576  29.6914
 U78  H11  H  HCR6  0   0.248  -9.1341  -22.7912  29.9131
 U78  H12  H  HCR6  0   0.243  -9.3425  -25.1748  29.3374
 U78  H13  H  HCH3  0   0.245  -6.8852  -27.5054  29.1489
 U78  H14  H  HCH3  0   0.249  -8.4962  -27.1775  28.5239
 U78  H15  H  HCH3  0   0.244  -7.0993  -27.1171  27.4548

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
 U78  O1   C2   double    1.224  0.020  1.224
 U78  C1   C2   single    1.509  0.020  1.509
 U78  C2   N1   single    1.345  0.020  1.345
 U78  N1   C3   single    1.444  0.020  1.444
 U78  C3   C4   single    1.534  0.020  1.534
 U78  C4   C5   single    1.504  0.020  1.504
 U78  C5   C6   aromatic  1.392  0.020  1.392
 U78  C5   C10  aromatic  1.403  0.020  1.403
 U78  C11  C10  single    1.503  0.020  1.503
 U78  C6   C7   aromatic  1.388  0.020  1.388
 U78  C10  C9   aromatic  1.393  0.020  1.393
 U78  C7   C8   aromatic  1.387  0.020  1.387
 U78  C9   C8   aromatic  1.388  0.020  1.388
 U78  C1   H1   single    0.970  0.020  1.090
 U78  C1   H2   single    0.970  0.020  1.090
 U78  C1   H3   single    0.970  0.020  1.090
 U78  N1   H4   single    0.860  0.020  1.020
 U78  C3   H5   single    0.970  0.020  1.090
 U78  C3   H6   single    0.970  0.020  1.090
 U78  C4   H7   single    0.970  0.020  1.090
 U78  C4   H8   single    0.970  0.020  1.090
 U78  C6   H9   single    0.930  0.020  1.080
 U78  C7   H10  single    0.930  0.020  1.080
 U78  C8   H11  single    0.930  0.020  1.080
 U78  C9   H12  single    0.930  0.020  1.080
 U78  C11  H13  single    0.970  0.020  1.090
 U78  C11  H14  single    0.970  0.020  1.090
 U78  C11  H15  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
 U78  H3   C1   H2   108.52  3.000
 U78  H3   C1   H1   107.20  3.000
 U78  H2   C1   H1   108.38  3.000
 U78  H3   C1   C2   109.41  3.000
 U78  H2   C1   C2   113.85  3.000
 U78  H1   C1   C2   109.26  3.000
 U78  N1   C2   O1   122.80  3.000
 U78  N1   C2   C1   115.69  3.000
 U78  O1   C2   C1   121.51  3.000
 U78  H4   N1   C3   117.81  3.000
 U78  H4   N1   C2   118.87  3.000
 U78  C3   N1   C2   123.13  3.000
 U78  H6   C3   H5   106.73  3.000
 U78  H6   C3   C4   110.27  3.000
 U78  H5   C3   C4   109.44  3.000
 U78  H6   C3   N1   109.09  3.000
 U78  H5   C3   N1   107.79  3.000
 U78  C4   C3   N1   113.28  3.000
 U78  H8   C4   H7   106.74  3.000
 U78  H8   C4   C5   109.90  3.000
 U78  H7   C4   C5   110.93  3.000
 U78  H8   C4   C3   108.76  3.000
 U78  H7   C4   C3   109.32  3.000
 U78  C5   C4   C3   111.07  3.000
 U78  C10  C5   C6   119.22  3.000
 U78  C10  C5   C4   121.35  3.000
 U78  C6   C5   C4   119.39  3.000
 U78  H9   C6   C7   119.59  3.000
 U78  H9   C6   C5   118.94  3.000
 U78  C7   C6   C5   121.47  3.000
 U78  H10  C7   C8   120.53  3.000
 U78  H10  C7   C6   120.09  3.000
 U78  C8   C7   C6   119.38  3.000
 U78  H11  C8   C9   119.96  3.000
 U78  H11  C8   C7   120.44  3.000
 U78  C9   C8   C7   119.61  3.000
 U78  H12  C9   C10  119.06  3.000
 U78  H12  C9   C8   119.40  3.000
 U78  C10  C9   C8   121.54  3.000
 U78  C11  C10  C9   119.85  3.000
 U78  C9   C10  C5   118.78  3.000
 U78  C11  C10  C5   121.36  3.000
 U78  H15  C11  H14  107.71  3.000
 U78  H15  C11  H13  106.71  3.000
 U78  H14  C11  H13  107.47  3.000
 U78  H15  C11  C10  112.24  3.000
 U78  H14  C11  C10  111.02  3.000
 U78  H13  C11  C10  111.45  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
 U78  CONST_01  C8   C7   C6   C5     0.00   0.0  0
 U78  CONST_02  C8   C9   C10  C5     0.00   0.0  0
 U78  CONST_03  C9   C10  C5   C6     0.00   0.0  0
 U78  CONST_04  C9   C8   C7   C6     0.00   0.0  0
 U78  CONST_05  C10  C5   C6   C7     0.00   0.0  0
 U78  CONST_06  C10  C9   C8   C7     0.00   0.0  0
 U78  CONST_07  C7   C6   C5   C4   180.00   0.0  0
 U78  CONST_08  C9   C10  C5   C4   180.00   0.0  0
 U78  CONST_09  C11  C10  C5   C6   180.00   0.0  0
 U78  CONST_10  C11  C10  C9   C8   180.00   0.0  0
 U78  CONST_11  H10  C7   C6   C5   180.00   0.0  0
 U78  CONST_12  H12  C9   C10  C5   180.00   0.0  0
 U78  CONST_13  H11  C8   C7   C6   180.00   0.0  0
 U78  CONST_14  H9   C6   C7   C8   180.00   0.0  0
 U78  CONST_15  C3   N1   C2   C1   180.00   0.0  0
 U78  CONST_16  C3   N1   C2   O1     0.00   0.0  0
 U78  CONST_17  H4   N1   C2   C1     0.00   0.0  0
 U78  Var_01    C6   C5   C4   C3   -90.09  30.0  2
 U78  Var_02    H13  C11  C10  C5    65.45  30.0  2
 U78  Var_03    C5   C4   C3   N1  -176.21  30.0  3
 U78  Var_04    C4   C3   N1   C2    83.87  30.0  3
 U78  Var_05    H1   C1   C2   O1    60.76  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
 U78  plan-1  C4   0.020
 U78  plan-1  C5   0.020
 U78  plan-1  C6   0.020
 U78  plan-1  C7   0.020
 U78  plan-1  C8   0.020
 U78  plan-1  C9   0.020
 U78  plan-1  C10  0.020
 U78  plan-1  C11  0.020
 U78  plan-1  H9   0.020
 U78  plan-1  H10  0.020
 U78  plan-1  H11  0.020
 U78  plan-1  H12  0.020
 U78  plan-2  C1   0.020
 U78  plan-2  C2   0.020
 U78  plan-2  O1   0.020
 U78  plan-2  N1   0.020
 U78  plan-2  C3   0.020
 U78  plan-2  H4   0.020

