# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 22 02:55:41 2020
#   Inital geometry file: a 92 line input string
#   Ligand name: 3-(3-tert-butylphenyl)pyridin-2(1H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)c1cccc(c1)C2=CC=CNC2=O
#
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
 1ER  1ER  3-(3-tert-butylphenyl)pyridin-2(1H)-one  ligand  34  17  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1ER
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
 1ER  O    O  O     0  -0.492  -2.6415  -1.8386   1.0144
 1ER  C13  C  CR6   0   0.518  -2.7675  -0.7387   0.4838
 1ER  N    N  NR16  0  -0.654  -3.9893  -0.0960   0.5113
 1ER  C12  C  CR16  0   0.048  -4.2579   1.1178  -0.0167
 1ER  C11  C  CR16  0  -0.385  -3.2816   1.8195  -0.6434
 1ER  C10  C  CR16  0  -0.164  -1.9988   1.2337  -0.7222
 1ER  C9   C  CR6   0  -0.194  -1.7201   0.0043  -0.1910
 1ER  C8   C  CR6   0   0.134  -0.3634  -0.5691  -0.2714
 1ER  C7   C  CR16  0  -0.310  -0.1459  -1.8899  -0.6706
 1ER  C6   C  CR16  0  -0.221   1.1475  -2.3655  -0.7860
 1ER  C5   C  CR16  0  -0.354   2.2371  -1.5492  -0.4990
 1ER  C14  C  CR16  0  -0.383   0.7394   0.2313   0.0152
 1ER  C4   C  CR6   0   0.221   2.0522  -0.2319  -0.0924
 1ER  C1   C  CT    0  -0.173   3.2082   0.7136   0.2187
 1ER  C3   C  CH3   0  -0.630   3.1820   1.8720  -0.7878
 1ER  C2   C  CH3   0  -0.633   3.0576   1.2631   1.6434
 1ER  C    C  CH3   0  -0.665   4.5688   0.0235   0.1137
 1ER  H1   H  HCR6  0   0.312  -5.2727   1.4696   0.0954
 1ER  H2   H  HCR6  0   0.277  -3.4881   2.7872  -1.0732
 1ER  H3   H  HCR6  0   0.273  -1.2125   1.7751  -1.2350
 1ER  H5   H  HCR6  0   0.244  -0.9789  -2.5362  -0.9094
 1ER  H6   H  HCR6  0   0.251   1.3175  -3.3858  -1.1059
 1ER  H7   H  HCR6  0   0.251   3.2316  -1.9609  -0.6022
 1ER  H8   H  HCR6  0   0.244   0.5609   1.2484   0.3447
 1ER  H9   H  HCH3  0   0.227   2.2563   2.4469  -0.7315
 1ER  H10  H  HCH3  0   0.227   4.0092   2.5594  -0.5994
 1ER  H11  H  HCH3  0   0.228   3.2822   1.5016  -1.8097
 1ER  H12  H  HCH3  0   0.229   3.0902   0.4579   2.3793
 1ER  H13  H  HCH3  0   0.227   3.8687   1.9584   1.8695
 1ER  H14  H  HCH3  0   0.228   2.1202   1.8032   1.7803
 1ER  H15  H  HCH3  0   0.230   4.7598  -0.3599  -0.8903
 1ER  H16  H  HCH3  0   0.237   5.3592   0.7411   0.3406
 1ER  H17  H  HCH3  0   0.230   4.6648  -0.8051   0.8179
 1ER  H4   H  HNR6  0   0.423  -4.7367  -0.5892   0.9809

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
 1ER  C6   C5   aromatic  1.391  0.020  1.391
 1ER  C6   C7   aromatic  1.383  0.020  1.383
 1ER  C5   C4   aromatic  1.391  0.020  1.391
 1ER  C7   C8   aromatic  1.397  0.020  1.397
 1ER  O    C13  double    1.228  0.020  1.228
 1ER  C2   C1   single    1.534  0.020  1.534
 1ER  C4   C14  aromatic  1.396  0.020  1.396
 1ER  C4   C1   single    1.526  0.020  1.526
 1ER  C8   C14  aromatic  1.392  0.020  1.392
 1ER  C8   C9   single    1.475  0.020  1.475
 1ER  C13  C9   single    1.451  0.020  1.451
 1ER  C13  N    single    1.381  0.020  1.381
 1ER  C1   C    single    1.529  0.020  1.529
 1ER  C1   C3   single    1.535  0.020  1.535
 1ER  C9   C10  double    1.368  0.020  1.368
 1ER  N    C12  single    1.351  0.020  1.351
 1ER  C10  C11  single    1.412  0.020  1.412
 1ER  C12  C11  double    1.356  0.020  1.356
 1ER  C12  H1   single    0.930  0.020  1.080
 1ER  C11  H2   single    0.930  0.020  1.080
 1ER  C10  H3   single    0.930  0.020  1.080
 1ER  C7   H5   single    0.930  0.020  1.080
 1ER  C6   H6   single    0.930  0.020  1.080
 1ER  C5   H7   single    0.930  0.020  1.080
 1ER  C14  H8   single    0.930  0.020  1.080
 1ER  C3   H9   single    0.970  0.020  1.090
 1ER  C3   H10  single    0.970  0.020  1.090
 1ER  C3   H11  single    0.970  0.020  1.090
 1ER  C2   H12  single    0.970  0.020  1.090
 1ER  C2   H13  single    0.970  0.020  1.090
 1ER  C2   H14  single    0.970  0.020  1.090
 1ER  C    H15  single    0.970  0.020  1.090
 1ER  C    H16  single    0.970  0.020  1.090
 1ER  C    H17  single    0.970  0.020  1.090
 1ER  N    H4   single    0.860  0.020  1.020

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
 1ER  C9   C13  N    114.18  3.000
 1ER  N    C13  O    119.95  3.000
 1ER  C9   C13  O    125.86  3.000
 1ER  H4   N    C12  118.22  3.000
 1ER  H4   N    C13  115.87  3.000
 1ER  C12  N    C13  125.91  3.000
 1ER  H1   C12  C11  123.79  3.000
 1ER  H1   C12  N    116.04  3.000
 1ER  C11  C12  N    120.17  3.000
 1ER  H2   C11  C10  121.58  3.000
 1ER  H2   C11  C12  120.70  3.000
 1ER  C10  C11  C12  117.72  3.000
 1ER  H3   C10  C9   119.00  3.000
 1ER  H3   C10  C11  118.57  3.000
 1ER  C9   C10  C11  122.42  3.000
 1ER  C8   C9   C10  121.04  3.000
 1ER  C10  C9   C13  119.59  3.000
 1ER  C8   C9   C13  119.36  3.000
 1ER  C14  C8   C7   118.62  3.000
 1ER  C14  C8   C9   119.59  3.000
 1ER  C7   C8   C9   121.76  3.000
 1ER  H5   C7   C6   119.78  3.000
 1ER  H5   C7   C8   120.56  3.000
 1ER  C6   C7   C8   119.65  3.000
 1ER  H6   C6   C5   119.39  3.000
 1ER  H6   C6   C7   119.71  3.000
 1ER  C5   C6   C7   120.90  3.000
 1ER  H7   C5   C4   120.71  3.000
 1ER  H7   C5   C6   118.50  3.000
 1ER  C4   C5   C6   120.78  3.000
 1ER  H8   C14  C4   119.31  3.000
 1ER  H8   C14  C8   118.13  3.000
 1ER  C4   C14  C8   122.56  3.000
 1ER  C1   C4   C14  119.41  3.000
 1ER  C1   C4   C5   123.08  3.000
 1ER  C14  C4   C5   117.50  3.000
 1ER  C    C1   C2   108.22  3.000
 1ER  C    C1   C3   108.11  3.000
 1ER  C2   C1   C3   109.69  3.000
 1ER  C3   C1   C4   108.73  3.000
 1ER  C    C1   C4   112.36  3.000
 1ER  C2   C1   C4   109.69  3.000
 1ER  H11  C3   H10  107.80  3.000
 1ER  H11  C3   H9   107.76  3.000
 1ER  H10  C3   H9   107.59  3.000
 1ER  H11  C3   C1   110.87  3.000
 1ER  H10  C3   C1   110.42  3.000
 1ER  H9   C3   C1   112.23  3.000
 1ER  H14  C2   H13  107.29  3.000
 1ER  H14  C2   H12  107.84  3.000
 1ER  H13  C2   H12  107.94  3.000
 1ER  H14  C2   C1   112.23  3.000
 1ER  H13  C2   C1   110.33  3.000
 1ER  H12  C2   C1   111.04  3.000
 1ER  H17  C    H16  107.53  3.000
 1ER  H17  C    H15  108.14  3.000
 1ER  H16  C    H15  107.19  3.000
 1ER  H17  C    C1   112.11  3.000
 1ER  H16  C    C1   109.47  3.000
 1ER  H15  C    C1   112.17  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
 1ER  CONST_01  C5   C6   C7   C8      0.00   0.0  0
 1ER  CONST_02  C5   C4   C14  C8      0.00   0.0  0
 1ER  CONST_03  C4   C5   C6   C7      0.00   0.0  0
 1ER  CONST_04  C4   C14  C8   C7      0.00   0.0  0
 1ER  CONST_05  C14  C4   C5   C6      0.00   0.0  0
 1ER  CONST_06  C14  C8   C7   C6      0.00   0.0  0
 1ER  CONST_07  C6   C7   C8   C9    180.00   0.0  0
 1ER  CONST_08  C4   C14  C8   C9    180.00   0.0  0
 1ER  CONST_09  C9   C13  N    C12     0.00   0.0  0
 1ER  CONST_10  C1   C4   C14  C8    180.00   0.0  0
 1ER  CONST_11  C1   C4   C5   C6    180.00   0.0  0
 1ER  CONST_12  C12  N    C13  O     180.00   0.0  0
 1ER  CONST_13  H5   C7   C8   C9      0.00   0.0  0
 1ER  CONST_14  H8   C14  C8   C9      0.00   0.0  0
 1ER  CONST_15  H6   C6   C7   C8    180.00   0.0  0
 1ER  CONST_16  H7   C5   C6   C7    180.00   0.0  0
 1ER  CONST_17  H4   N    C13  C9    180.00   0.0  0
 1ER  Var_01    C7   C8   C9   C13    47.89  30.0  2
 1ER  Var_02    C2   C1   C4   C5   -123.87  30.0  2
 1ER  Var_03    H12  C2   C1   C4     61.59  30.0  3
 1ER  Var_04    H15  C    C1   C4     60.92  30.0  3
 1ER  Var_05    H9   C3   C1   C4     60.83  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
 1ER  plan-1  O    0.020
 1ER  plan-1  C13  0.020
 1ER  plan-1  N    0.020
 1ER  plan-1  C12  0.020
 1ER  plan-1  C11  0.020
 1ER  plan-1  C10  0.020
 1ER  plan-1  C9   0.020
 1ER  plan-1  C8   0.020
 1ER  plan-1  H1   0.020
 1ER  plan-1  H2   0.020
 1ER  plan-1  H3   0.020
 1ER  plan-1  H4   0.020
 1ER  plan-2  C9   0.020
 1ER  plan-2  C8   0.020
 1ER  plan-2  C7   0.020
 1ER  plan-2  C6   0.020
 1ER  plan-2  C5   0.020
 1ER  plan-2  C14  0.020
 1ER  plan-2  C4   0.020
 1ER  plan-2  C1   0.020
 1ER  plan-2  H5   0.020
 1ER  plan-2  H6   0.020
 1ER  plan-2  H7   0.020
 1ER  plan-2  H8   0.020

