# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 07:44:49 2020
#   Inital geometry file: a 100 line input string
#   Ligand name: 3-(3-tert-butyl-4-methoxyphenyl)pyridin-2(1H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1C(C)(C)C)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
 28O  28O  3-(3-tert-butyl-4-methoxyphenyl)pyridin-2(1H)-one  ligand  38  19  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_28O
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
 28O  C1   C  CR6   0   0.119   0.7522   0.5741  -0.0721
 28O  C2   C  CR16  0  -0.321   0.2611   1.8597   0.0991
 28O  C3   C  CR16  0  -0.370  -1.1044   2.0914   0.1643
 28O  C4   C  CR6   0   0.335  -2.0100   1.0388   0.0645
 28O  C5   C  CR6   0   0.104  -1.5499  -0.2860  -0.1089
 28O  C6   C  CR16  0  -0.365  -0.1748  -0.4689  -0.1688
 28O  C7   C  CT    0  -0.145  -2.5051  -1.4790  -0.2212
 28O  C8   C  CH3   0  -0.641  -3.4253  -1.3266  -1.4425
 28O  C9   C  CH3   0  -0.673  -1.7427  -2.7959  -0.4076
 28O  C10  C  CH3   0  -0.640  -3.3401  -1.6241   1.0612
 28O  O11  O  O2    0  -0.464  -3.3412   1.2326   0.1301
 28O  C12  C  CH3   0  -0.438  -3.8451   2.5393   0.3058
 28O  C13  C  CR6   0  -0.186   2.2018   0.3354  -0.1865
 28O  C14  C  CR6   0   0.514   2.8046  -0.7575   0.5550
 28O  O15  O  O     0  -0.494   2.2088  -1.5428   1.2881
 28O  N16  N  NR16  0  -0.654   4.1706  -0.8687   0.3934
 28O  C18  C  CR16  0   0.044   4.9473  -0.0651  -0.3669
 28O  C19  C  CR16  0  -0.383   4.3922   0.9608  -1.0571
 28O  C20  C  CR16  0  -0.172   2.9951   1.1442  -0.9536
 28O  H1   H  HCR6  0   0.252   0.9407   2.6971   0.1986
 28O  H2   H  HCR6  0   0.276  -1.4480   3.1067   0.3066
 28O  H3   H  HCR6  0   0.249   0.2093  -1.4664  -0.3135
 28O  H4   H  HCH3  0   0.221  -2.8402  -1.2578  -2.3616
 28O  H5   H  HCH3  0   0.220  -4.0718  -2.2033  -1.5276
 28O  H6   H  HCH3  0   0.240  -4.0655  -0.4506  -1.3810
 28O  H7   H  HCH3  0   0.230  -1.0779  -3.0163   0.4295
 28O  H8   H  HCH3  0   0.238  -2.4587  -3.6160  -0.4785
 28O  H9   H  HCH3  0   0.230  -1.1506  -2.8048  -1.3246
 28O  H10  H  HCH3  0   0.239  -3.9986  -0.7764   1.2361
 28O  H11  H  HCH3  0   0.220  -3.9655  -2.5170   0.9946
 28O  H12  H  HCH3  0   0.222  -2.6950  -1.7364   1.9347
 28O  H13  H  HCH3  0   0.228  -3.5731   3.1998  -0.5218
 28O  H14  H  HCH3  0   0.259  -4.9281   2.4482   0.3375
 28O  H15  H  HCH3  0   0.227  -3.5032   2.9897   1.2415
 28O  H17  H  HNR6  0   0.422   4.6159  -1.6205   0.9026
 28O  H16  H  HCR6  0   0.310   6.0015  -0.2981  -0.3798
 28O  H18  H  HCR6  0   0.275   5.0018   1.6045  -1.6718
 28O  H19  H  HCR6  0   0.271   2.5363   1.9502  -1.5141

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
 28O  C12  O11  single    1.412  0.020  1.412
 28O  C3   C4   aromatic  1.392  0.020  1.392
 28O  C3   C2   aromatic  1.387  0.020  1.387
 28O  O11  C4   single    1.347  0.020  1.347
 28O  C4   C5   aromatic  1.413  0.020  1.413
 28O  C2   C1   aromatic  1.387  0.020  1.387
 28O  O15  C14  double    1.228  0.020  1.228
 28O  C5   C6   aromatic  1.389  0.020  1.389
 28O  C5   C7   single    1.532  0.020  1.532
 28O  C10  C7   single    1.537  0.020  1.537
 28O  C1   C6   aromatic  1.399  0.020  1.399
 28O  C1   C13  single    1.474  0.020  1.474
 28O  C14  C13  single    1.452  0.020  1.452
 28O  C14  N16  single    1.380  0.020  1.380
 28O  C7   C9   single    1.533  0.020  1.533
 28O  C7   C8   single    1.537  0.020  1.537
 28O  C13  C20  double    1.368  0.020  1.368
 28O  N16  C18  single    1.352  0.020  1.352
 28O  C20  C19  single    1.413  0.020  1.413
 28O  C18  C19  double    1.355  0.020  1.355
 28O  C2   H1   single    0.930  0.020  1.080
 28O  C3   H2   single    0.930  0.020  1.080
 28O  C6   H3   single    0.930  0.020  1.080
 28O  C8   H4   single    0.970  0.020  1.090
 28O  C8   H5   single    0.970  0.020  1.090
 28O  C8   H6   single    0.970  0.020  1.090
 28O  C9   H7   single    0.970  0.020  1.090
 28O  C9   H8   single    0.970  0.020  1.090
 28O  C9   H9   single    0.970  0.020  1.090
 28O  C10  H10  single    0.970  0.020  1.090
 28O  C10  H11  single    0.970  0.020  1.090
 28O  C10  H12  single    0.970  0.020  1.090
 28O  C12  H13  single    0.970  0.020  1.090
 28O  C12  H14  single    0.970  0.020  1.090
 28O  C12  H15  single    0.970  0.020  1.090
 28O  N16  H17  single    0.860  0.020  1.020
 28O  C18  H16  single    0.930  0.020  1.080
 28O  C19  H18  single    0.930  0.020  1.080
 28O  C20  H19  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
 28O  C13  C1   C6   121.72  3.000
 28O  C13  C1   C2   120.54  3.000
 28O  C6   C1   C2   117.72  3.000
 28O  H1   C2   C3   118.97  3.000
 28O  H1   C2   C1   120.39  3.000
 28O  C3   C2   C1   120.63  3.000
 28O  H2   C3   C4   120.85  3.000
 28O  H2   C3   C2   118.43  3.000
 28O  C4   C3   C2   120.72  3.000
 28O  O11  C4   C5   117.56  3.000
 28O  C5   C4   C3   120.39  3.000
 28O  O11  C4   C3   122.05  3.000
 28O  C7   C5   C6   120.77  3.000
 28O  C7   C5   C4   122.41  3.000
 28O  C6   C5   C4   116.83  3.000
 28O  H3   C6   C5   118.71  3.000
 28O  H3   C6   C1   117.57  3.000
 28O  C5   C6   C1   123.71  3.000
 28O  C10  C7   C9   106.88  3.000
 28O  C9   C7   C8   106.64  3.000
 28O  C10  C7   C8   110.31  3.000
 28O  C8   C7   C5   110.75  3.000
 28O  C9   C7   C5   111.58  3.000
 28O  C10  C7   C5   110.55  3.000
 28O  H6   C8   H5   107.62  3.000
 28O  H6   C8   H4   108.21  3.000
 28O  H5   C8   H4   107.59  3.000
 28O  H6   C8   C7   112.81  3.000
 28O  H5   C8   C7   109.68  3.000
 28O  H4   C8   C7   110.75  3.000
 28O  H9   C9   H8   107.17  3.000
 28O  H9   C9   H7   108.19  3.000
 28O  H8   C9   H7   107.33  3.000
 28O  H9   C9   C7   112.26  3.000
 28O  H8   C9   C7   109.11  3.000
 28O  H7   C9   C7   112.53  3.000
 28O  H12  C10  H11  107.64  3.000
 28O  H12  C10  H10  108.01  3.000
 28O  H11  C10  H10  107.48  3.000
 28O  H12  C10  C7   110.87  3.000
 28O  H11  C10  C7   109.72  3.000
 28O  H10  C10  C7   112.93  3.000
 28O  C12  O11  C4   119.48  3.000
 28O  H15  C12  H14  108.73  3.000
 28O  H15  C12  H13  108.74  3.000
 28O  H14  C12  H13  108.70  3.000
 28O  H15  C12  O11  112.10  3.000
 28O  H14  C12  O11  106.36  3.000
 28O  H13  C12  O11  112.10  3.000
 28O  C20  C13  C14  119.38  3.000
 28O  C20  C13  C1   121.21  3.000
 28O  C14  C13  C1   119.39  3.000
 28O  N16  C14  O15  119.90  3.000
 28O  N16  C14  C13  114.32  3.000
 28O  O15  C14  C13  125.78  3.000
 28O  H17  N16  C18  118.18  3.000
 28O  H17  N16  C14  115.89  3.000
 28O  C18  N16  C14  125.93  3.000
 28O  H16  C18  C19  123.86  3.000
 28O  H16  C18  N16  116.07  3.000
 28O  C19  C18  N16  120.07  3.000
 28O  H18  C19  C20  121.54  3.000
 28O  H18  C19  C18  120.69  3.000
 28O  C20  C19  C18  117.77  3.000
 28O  H19  C20  C19  118.51  3.000
 28O  H19  C20  C13  118.96  3.000
 28O  C19  C20  C13  122.52  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
 28O  CONST_01  C4   C3   C2   C1     0.00   0.0  0
 28O  CONST_02  C4   C5   C6   C1     0.00   0.0  0
 28O  CONST_03  C5   C4   C3   C2     0.00   0.0  0
 28O  CONST_04  C5   C6   C1   C2     0.00   0.0  0
 28O  CONST_05  C6   C5   C4   C3     0.00   0.0  0
 28O  CONST_06  C6   C1   C2   C3     0.00   0.0  0
 28O  CONST_07  C13  C1   C2   C3   180.00   0.0  0
 28O  CONST_08  C13  C1   C6   C5   180.00   0.0  0
 28O  CONST_09  C18  N16  C14  C13    0.00   0.0  0
 28O  CONST_10  C7   C5   C6   C1   180.00   0.0  0
 28O  CONST_11  O11  C4   C3   C2   180.00   0.0  0
 28O  CONST_12  C7   C5   C4   C3   180.00   0.0  0
 28O  CONST_13  O11  C4   C5   C6   180.00   0.0  0
 28O  CONST_14  C18  N16  C14  O15  180.00   0.0  0
 28O  CONST_15  H2   C3   C2   C1   180.00   0.0  0
 28O  CONST_16  H3   C6   C1   C2   180.00   0.0  0
 28O  CONST_17  H1   C2   C3   C4   180.00   0.0  0
 28O  CONST_18  H17  N16  C14  C13  180.00   0.0  0
 28O  Var_01    C14  C13  C1   C2   135.20  30.0  2
 28O  Var_02    C10  C7   C5   C4   -61.37  30.0  2
 28O  Var_03    H13  C12  O11  C4    61.81  30.0  3
 28O  Var_04    H10  C10  C7   C5    64.01  30.0  3
 28O  Var_05    H7   C9   C7   C5    60.76  30.0  3
 28O  Var_06    H4   C8   C7   C5    59.25  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
 28O  plan-1  C1   0.020
 28O  plan-1  C2   0.020
 28O  plan-1  C3   0.020
 28O  plan-1  C4   0.020
 28O  plan-1  C5   0.020
 28O  plan-1  C6   0.020
 28O  plan-1  C7   0.020
 28O  plan-1  O11  0.020
 28O  plan-1  C13  0.020
 28O  plan-1  H1   0.020
 28O  plan-1  H2   0.020
 28O  plan-1  H3   0.020
 28O  plan-2  C1   0.020
 28O  plan-2  C13  0.020
 28O  plan-2  C14  0.020
 28O  plan-2  O15  0.020
 28O  plan-2  N16  0.020
 28O  plan-2  C18  0.020
 28O  plan-2  C19  0.020
 28O  plan-2  C20  0.020
 28O  plan-2  H17  0.020
 28O  plan-2  H16  0.020
 28O  plan-2  H18  0.020
 28O  plan-2  H19  0.020

