# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 18:27:10 2020
#   Inital geometry file: a 89 line input string
#   Ligand name: 4-(4-tert-butylphenyl)-4-oxobutanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)c1ccc(cc1)C(=O)CCC(O)=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
 HH4  HH4  '4-(4-tert-butylphenyl)-4-oxobutanoic acid'  ligand  35  17  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_HH4
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
 HH4  C4   C  CR6   0   0.197  -2.7523   0.1214  -0.0230
 HH4  C2   C  CH3   0  -0.633  -4.8571  -0.1217   1.2796
 HH4  C3   C  CH3   0  -0.668  -4.5052   1.9529  -0.0430
 HH4  C1   C  CT    0  -0.172  -4.2404   0.4481  -0.0054
 HH4  C7   C  CR6   0  -0.027  -0.0103  -0.5679  -0.0375
 HH4  C6   C  CR16  0  -0.248  -0.9981  -1.5558  -0.0230
 HH4  C8   C  CR16  0  -0.271  -0.4144   0.7632  -0.0465
 HH4  C12  C  CH2   0  -0.580   3.8829  -0.4361  -0.0043
 HH4  C13  C  C     0   0.557   4.9258   0.6459   0.0353
 HH4  C9   C  CR16  0  -0.317  -1.7615   1.0996  -0.0405
 HH4  C5   C  CR16  0  -0.296  -2.3355  -1.2149  -0.0152
 HH4  C11  C  CH2   0  -0.586   2.4700   0.1137  -0.0215
 HH4  O1   O  O     0  -0.443   4.7040   1.8311   0.0264
 HH4  O2   O  O     0  -0.402   1.7299  -2.1455  -0.0511
 HH4  C10  C  C     0   0.382   1.4210  -0.9715  -0.0392
 HH4  O    O  OH1   0  -0.596   6.1531   0.1380   0.0810
 HH4  C    C  CH3   0  -0.634  -4.9115  -0.1932  -1.2271
 HH4  H1   H  HCH3  0   0.231  -5.9262   0.0964   1.3159
 HH4  H2   H  HCH3  0   0.230  -4.7425  -1.2042   1.3444
 HH4  H3   H  HCH3  0   0.231  -4.3944   0.3181   2.1647
 HH4  H4   H  HCH3  0   0.232  -4.0810   2.4661   0.8221
 HH4  H5   H  HCH3  0   0.232  -4.1047   2.4178  -0.9460
 HH4  H6   H  HCH3  0   0.240  -5.5809   2.1343  -0.0330
 HH4  H7   H  HCR6  0   0.256  -0.7172  -2.6007  -0.0164
 HH4  H8   H  HCR6  0   0.262   0.3126   1.5640  -0.0590
 HH4  H9   H  HCH2  0   0.289   4.0716  -1.0587  -0.8828
 HH4  H10  H  HCH2  0   0.287   4.0373  -1.0912   0.8566
 HH4  H11  H  HCR6  0   0.258  -2.0231   2.1486  -0.0487
 HH4  H12  H  HCR6  0   0.253  -3.0671  -2.0125  -0.0018
 HH4  H13  H  HCH2  0   0.282   2.2960   0.7545   0.8476
 HH4  H14  H  HCH2  0   0.283   2.3185   0.7609  -0.8902
 HH4  H15  H  HOH1  0   0.480   6.8068   0.8527   0.1001
 HH4  H16  H  HCH3  0   0.231  -5.9817   0.0225  -1.2261
 HH4  H17  H  HCH3  0   0.232  -4.4911   0.1962  -2.1558
 HH4  H18  H  HCH3  0   0.230  -4.7985  -1.2776  -1.2368

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
 HH4  C3   C1   single    1.528  0.020  1.528
 HH4  C2   C1   single    1.535  0.020  1.535
 HH4  C1   C4   single    1.524  0.020  1.524
 HH4  C1   C    single    1.534  0.020  1.534
 HH4  C4   C5   aromatic  1.400  0.020  1.400
 HH4  C4   C9   aromatic  1.392  0.020  1.392
 HH4  C5   C6   aromatic  1.380  0.020  1.380
 HH4  C9   C8   aromatic  1.389  0.020  1.389
 HH4  C6   C7   aromatic  1.397  0.020  1.397
 HH4  C8   C7   aromatic  1.391  0.020  1.391
 HH4  C7   C10  single    1.487  0.020  1.487
 HH4  O1   C13  double    1.206  0.020  1.206
 HH4  C10  O2   double    1.214  0.020  1.214
 HH4  C10  C11  single    1.509  0.020  1.509
 HH4  C11  C12  single    1.516  0.020  1.516
 HH4  C13  O    single    1.329  0.020  1.329
 HH4  C13  C12  single    1.503  0.020  1.503
 HH4  C2   H1   single    0.970  0.020  1.090
 HH4  C2   H2   single    0.970  0.020  1.090
 HH4  C2   H3   single    0.970  0.020  1.090
 HH4  C3   H4   single    0.970  0.020  1.090
 HH4  C3   H5   single    0.970  0.020  1.090
 HH4  C3   H6   single    0.970  0.020  1.090
 HH4  C6   H7   single    0.930  0.020  1.080
 HH4  C8   H8   single    0.930  0.020  1.080
 HH4  C12  H9   single    0.970  0.020  1.090
 HH4  C12  H10  single    0.970  0.020  1.090
 HH4  C9   H11  single    0.930  0.020  1.080
 HH4  C5   H12  single    0.930  0.020  1.080
 HH4  C11  H13  single    0.970  0.020  1.090
 HH4  C11  H14  single    0.970  0.020  1.090
 HH4  O    H15  single    0.850  0.020  0.980
 HH4  C    H16  single    0.970  0.020  1.090
 HH4  C    H17  single    0.970  0.020  1.090
 HH4  C    H18  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
 HH4  C5   C4   C9   117.31  3.000
 HH4  C9   C4   C1   122.99  3.000
 HH4  C5   C4   C1   119.70  3.000
 HH4  H3   C2   H2   107.90  3.000
 HH4  H3   C2   H1   107.92  3.000
 HH4  H2   C2   H1   107.41  3.000
 HH4  H3   C2   C1   111.04  3.000
 HH4  H2   C2   C1   112.09  3.000
 HH4  H1   C2   C1   110.31  3.000
 HH4  H6   C3   H5   107.37  3.000
 HH4  H6   C3   H4   107.32  3.000
 HH4  H5   C3   H4   108.22  3.000
 HH4  H6   C3   C1   109.53  3.000
 HH4  H5   C3   C1   112.09  3.000
 HH4  H4   C3   C1   112.09  3.000
 HH4  C    C1   C3   108.43  3.000
 HH4  C    C1   C2   109.62  3.000
 HH4  C3   C1   C2   108.45  3.000
 HH4  C    C1   C4   109.17  3.000
 HH4  C2   C1   C4   108.82  3.000
 HH4  C3   C1   C4   112.33  3.000
 HH4  C10  C7   C8   122.63  3.000
 HH4  C10  C7   C6   119.25  3.000
 HH4  C8   C7   C6   118.11  3.000
 HH4  H7   C6   C5   119.34  3.000
 HH4  H7   C6   C7   119.95  3.000
 HH4  C5   C6   C7   120.70  3.000
 HH4  H8   C8   C9   118.21  3.000
 HH4  H8   C8   C7   120.89  3.000
 HH4  C9   C8   C7   120.90  3.000
 HH4  H10  C12  H9   105.50  3.000
 HH4  H10  C12  C11  110.97  3.000
 HH4  H9   C12  C11  110.99  3.000
 HH4  H10  C12  C13  108.22  3.000
 HH4  H9   C12  C13  108.14  3.000
 HH4  C11  C12  C13  112.70  3.000
 HH4  O    C13  O1   123.07  3.000
 HH4  O    C13  C12  111.50  3.000
 HH4  O1   C13  C12  125.43  3.000
 HH4  H11  C9   C8   118.02  3.000
 HH4  H11  C9   C4   120.64  3.000
 HH4  C8   C9   C4   121.35  3.000
 HH4  H12  C5   C6   118.23  3.000
 HH4  H12  C5   C4   120.15  3.000
 HH4  C6   C5   C4   121.62  3.000
 HH4  H14  C11  H13  105.21  3.000
 HH4  H14  C11  C10  108.66  3.000
 HH4  H13  C11  C10  108.66  3.000
 HH4  H14  C11  C12  110.64  3.000
 HH4  H13  C11  C12  110.59  3.000
 HH4  C10  C11  C12  112.77  3.000
 HH4  O2   C10  C11  121.23  3.000
 HH4  C11  C10  C7   118.28  3.000
 HH4  O2   C10  C7   120.49  3.000
 HH4  H15  O    C13  109.99  3.000
 HH4  H18  C    H17  107.90  3.000
 HH4  H18  C    H16  107.34  3.000
 HH4  H17  C    H16  107.94  3.000
 HH4  H18  C    C1   112.17  3.000
 HH4  H17  C    C1   111.10  3.000
 HH4  H16  C    C1   110.21  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
 HH4  CONST_01  C7   C6   C5   C4      0.00   0.0  0
 HH4  CONST_02  C7   C8   C9   C4      0.00   0.0  0
 HH4  CONST_03  C9   C4   C5   C6      0.00   0.0  0
 HH4  CONST_04  C9   C8   C7   C6      0.00   0.0  0
 HH4  CONST_05  C5   C4   C9   C8      0.00   0.0  0
 HH4  CONST_06  C5   C6   C7   C8      0.00   0.0  0
 HH4  CONST_07  C6   C5   C4   C1    180.00   0.0  0
 HH4  CONST_08  C8   C9   C4   C1    180.00   0.0  0
 HH4  CONST_09  C10  C7   C8   C9    180.00   0.0  0
 HH4  CONST_10  C10  C7   C6   C5    180.00   0.0  0
 HH4  CONST_11  H7   C6   C5   C4    180.00   0.0  0
 HH4  CONST_12  H8   C8   C9   C4    180.00   0.0  0
 HH4  CONST_13  H12  C5   C6   C7    180.00   0.0  0
 HH4  CONST_14  H11  C9   C8   C7    180.00   0.0  0
 HH4  CONST_15  H15  O    C13  C12   180.00   0.0  0
 HH4  Var_01    C5   C4   C1   C2     60.96  30.0  2
 HH4  Var_02    O2   C10  C7   C6      1.27  30.0  2
 HH4  Var_03    C12  C11  C10  C7    179.15  30.0  3
 HH4  Var_04    H4   C3   C1   C4    -61.23  30.0  3
 HH4  Var_05    H1   C2   C1   C4   -179.83  30.0  3
 HH4  Var_06    H16  C    C1   C4    179.46  30.0  3
 HH4  Var_07    C10  C11  C12  C13  -179.09  30.0  2
 HH4  Var_08    O1   C13  C12  C11    -1.52  30.0  2

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
 HH4  plan-1  C4   0.020
 HH4  plan-1  C1   0.020
 HH4  plan-1  C7   0.020
 HH4  plan-1  C6   0.020
 HH4  plan-1  C8   0.020
 HH4  plan-1  C9   0.020
 HH4  plan-1  C5   0.020
 HH4  plan-1  C10  0.020
 HH4  plan-1  H7   0.020
 HH4  plan-1  H8   0.020
 HH4  plan-1  H11  0.020
 HH4  plan-1  H12  0.020
 HH4  plan-2  C7   0.020
 HH4  plan-2  C11  0.020
 HH4  plan-2  O2   0.020
 HH4  plan-2  C10  0.020
 HH4  plan-3  C12  0.020
 HH4  plan-3  C13  0.020
 HH4  plan-3  O1   0.020
 HH4  plan-3  O    0.020
 HH4  plan-3  H15  0.020

