# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 09:35:41 2022
#   Inital geometry file: a 82 line input string
#   Ligand name: (2R)-2-[4-(2-methylpropyl)phenyl]propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)Cc1ccc(cc1)[C@@H](C)C(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
 IZP  IZP  '(2R)-2-[4-(2-methylpropyl)phenyl]propanoic acid'  ligand  32  15  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_IZP
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
 IZP  C1   C  C      0   0.432   3.6025   0.3817   0.1740
 IZP  O1   O  OC    -1  -0.620   4.8018   0.0375   0.1849
 IZP  C2   C  CH2    0  -0.486  -3.0141   0.8323   0.4572
 IZP  O2   O  O      0  -0.595   3.1631   1.5416   0.2717
 IZP  C3   C  CH1    0  -0.229  -3.9390   0.0611  -0.4958
 IZP  C4   C  CH3    0  -0.648  -3.8813  -1.4411  -0.2455
 IZP  C5   C  CH3    0  -0.655  -5.3677   0.5780  -0.3673
 IZP  C6   C  CH1    0  -0.489   2.5828  -0.7789   0.0216
 IZP  C7   C  CH3    0  -0.649   2.8478  -1.5477  -1.2768
 IZP  C8   C  CR6    0   0.198   1.1495  -0.3417   0.1336
 IZP  C9   C  CR16   0  -0.290   0.5306   0.4233  -0.8568
 IZP  C10  C  CR16   0  -0.303  -0.7981   0.7994  -0.7482
 IZP  C11  C  CR6    0   0.120  -1.5676   0.4360   0.3587
 IZP  C12  C  CR16   0  -0.301  -0.9523  -0.3208   1.3477
 IZP  C13  C  CR16   0  -0.324   0.3804  -0.7031   1.2341
 IZP  H2   H  HCH2   0   0.236  -3.1154   1.9021   0.2486
 IZP  H2A  H  HCH2   0   0.227  -3.3645   0.6840   1.4839
 IZP  H3   H  HCH1   0   0.218  -3.5976   0.2516  -1.5202
 IZP  H4   H  HCH3   0   0.229  -2.8766  -1.8383  -0.3948
 IZP  H4A  H  HCH3   0   0.210  -4.1822  -1.6774   0.7784
 IZP  H4B  H  HCH3   0   0.224  -4.5530  -1.9757  -0.9193
 IZP  H5   H  HCH3   0   0.224  -5.4275   1.6492  -0.5689
 IZP  H5A  H  HCH3   0   0.226  -6.0372   0.0727  -1.0655
 IZP  H5B  H  HCH3   0   0.213  -5.7526   0.4086   0.6416
 IZP  H6   H  HCH1   0   0.234   2.7771  -1.4740   0.8473
 IZP  H7   H  HCH3   0   0.228   3.8563  -1.9585  -1.2787
 IZP  H7A  H  HCH3   0   0.220   2.1461  -2.3747  -1.3936
 IZP  H7B  H  HCH3   0   0.215   2.7525  -0.9066  -2.1553
 IZP  H9   H  HCR6   0   0.231   1.0922   0.7334  -1.7300
 IZP  H10  H  HCR6   0   0.234  -1.2475   1.3932  -1.5372
 IZP  H12  H  HCR6   0   0.234  -1.5198  -0.6225   2.2213
 IZP  H13  H  HCR6   0   0.236   0.8303  -1.2935   2.0249

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
 IZP  O2   C1   deloc     1.244  0.020  1.244
 IZP  C1   C6   single    1.552  0.020  1.552
 IZP  C1   O1   deloc     1.248  0.020  1.248
 IZP  C11  C2   single    1.503  0.020  1.503
 IZP  C2   C3   single    1.536  0.020  1.536
 IZP  C2   H2   single    0.970  0.020  1.090
 IZP  C2   H2A  single    0.970  0.020  1.090
 IZP  C3   C4   single    1.524  0.020  1.524
 IZP  C3   C5   single    1.525  0.020  1.525
 IZP  C3   H3   single    0.970  0.020  1.090
 IZP  C4   H4   single    0.970  0.020  1.090
 IZP  C4   H4A  single    0.970  0.020  1.090
 IZP  C4   H4B  single    0.970  0.020  1.090
 IZP  C5   H5   single    0.970  0.020  1.090
 IZP  C5   H5A  single    0.970  0.020  1.090
 IZP  C5   H5B  single    0.970  0.020  1.090
 IZP  C7   C6   single    1.532  0.020  1.532
 IZP  C6   C8   single    1.503  0.020  1.503
 IZP  C6   H6   single    0.970  0.020  1.090
 IZP  C7   H7   single    0.970  0.020  1.090
 IZP  C7   H7A  single    0.970  0.020  1.090
 IZP  C7   H7B  single    0.970  0.020  1.090
 IZP  C8   C13  aromatic  1.390  0.020  1.390
 IZP  C8   C9   aromatic  1.396  0.020  1.396
 IZP  C9   C10  aromatic  1.385  0.020  1.385
 IZP  C9   H9   single    0.930  0.020  1.080
 IZP  C10  C11  aromatic  1.396  0.020  1.396
 IZP  C10  H10  single    0.930  0.020  1.080
 IZP  C12  C11  aromatic  1.389  0.020  1.389
 IZP  C13  C12  aromatic  1.391  0.020  1.391
 IZP  C12  H12  single    0.930  0.020  1.080
 IZP  C13  H13  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
 IZP  C6   C1   O2   118.21  3.000
 IZP  C6   C1   O1   115.21  3.000
 IZP  O2   C1   O1   126.58  3.000
 IZP  H2A  C2   H2   106.35  3.000
 IZP  H2A  C2   C11  109.49  3.000
 IZP  H2   C2   C11  109.53  3.000
 IZP  H2A  C2   C3   108.73  3.000
 IZP  H2   C2   C3   108.47  3.000
 IZP  C11  C2   C3   113.99  3.000
 IZP  H3   C3   C5   108.15  3.000
 IZP  H3   C3   C4   108.23  3.000
 IZP  C5   C3   C4   110.84  3.000
 IZP  H3   C3   C2   107.76  3.000
 IZP  C5   C3   C2   109.99  3.000
 IZP  C4   C3   C2   111.73  3.000
 IZP  H4B  C4   H4A  107.64  3.000
 IZP  H4B  C4   H4   107.70  3.000
 IZP  H4A  C4   H4   107.65  3.000
 IZP  H4B  C4   C3   110.99  3.000
 IZP  H4A  C4   C3   110.89  3.000
 IZP  H4   C4   C3   111.80  3.000
 IZP  H5B  C5   H5A  107.62  3.000
 IZP  H5B  C5   H5   107.65  3.000
 IZP  H5A  C5   H5   107.61  3.000
 IZP  H5B  C5   C3   110.81  3.000
 IZP  H5A  C5   C3   111.34  3.000
 IZP  H5   C5   C3   111.62  3.000
 IZP  H6   C6   C8   107.30  3.000
 IZP  H6   C6   C7   106.82  3.000
 IZP  C8   C6   C7   111.98  3.000
 IZP  H6   C6   C1   106.48  3.000
 IZP  C8   C6   C1   113.68  3.000
 IZP  C7   C6   C1   110.16  3.000
 IZP  H7B  C7   H7A  107.63  3.000
 IZP  H7B  C7   H7   107.52  3.000
 IZP  H7A  C7   H7   108.03  3.000
 IZP  H7B  C7   C6   111.85  3.000
 IZP  H7A  C7   C6   111.09  3.000
 IZP  H7   C7   C6   110.55  3.000
 IZP  C13  C8   C9   117.31  3.000
 IZP  C9   C8   C6   121.96  3.000
 IZP  C13  C8   C6   120.73  3.000
 IZP  H9   C9   C10  118.86  3.000
 IZP  H9   C9   C8   119.92  3.000
 IZP  C10  C9   C8   121.22  3.000
 IZP  H10  C10  C11  119.38  3.000
 IZP  H10  C10  C9   119.27  3.000
 IZP  C11  C10  C9   121.34  3.000
 IZP  C12  C11  C10  117.52  3.000
 IZP  C12  C11  C2   121.56  3.000
 IZP  C10  C11  C2   120.91  3.000
 IZP  H12  C12  C13  119.39  3.000
 IZP  H12  C12  C11  119.55  3.000
 IZP  C13  C12  C11  121.06  3.000
 IZP  H13  C13  C12  119.17  3.000
 IZP  H13  C13  C8   119.28  3.000
 IZP  C12  C13  C8   121.54  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
 IZP  CONST_01  C11  C12  C13  C8     0.00   0.0  0
 IZP  CONST_02  C11  C10  C9   C8     0.00   0.0  0
 IZP  CONST_03  C12  C13  C8   C9     0.00   0.0  0
 IZP  CONST_04  C12  C11  C10  C9     0.00   0.0  0
 IZP  CONST_05  C13  C8   C9   C10    0.00   0.0  0
 IZP  CONST_06  C13  C12  C11  C10    0.00   0.0  0
 IZP  CONST_07  C9   C10  C11  C2   180.00   0.0  0
 IZP  CONST_08  C13  C12  C11  C2   180.00   0.0  0
 IZP  CONST_09  C12  C13  C8   C6   180.00   0.0  0
 IZP  CONST_10  C10  C9   C8   C6   180.00   0.0  0
 IZP  CONST_11  H12  C12  C13  C8   180.00   0.0  0
 IZP  CONST_12  H10  C10  C9   C8   180.00   0.0  0
 IZP  CONST_13  H13  C13  C8   C9   180.00   0.0  0
 IZP  CONST_14  H9   C9   C10  C11  180.00   0.0  0
 IZP  Var_01    C10  C11  C2   C3    72.31  30.0  2
 IZP  Var_02    C11  C2   C3   C4    59.08  30.0  2
 IZP  Var_03    H4   C4   C3   C2   -60.52  30.0  3
 IZP  Var_04    H5   C5   C3   C2    57.37  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 IZP  chir_01  C6  C1  C7  C8  positiv

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
 IZP  plan-1  C2   0.020
 IZP  plan-1  C6   0.020
 IZP  plan-1  C8   0.020
 IZP  plan-1  C9   0.020
 IZP  plan-1  C10  0.020
 IZP  plan-1  C11  0.020
 IZP  plan-1  C12  0.020
 IZP  plan-1  C13  0.020
 IZP  plan-1  H9   0.020
 IZP  plan-1  H10  0.020
 IZP  plan-1  H12  0.020
 IZP  plan-1  H13  0.020
 IZP  plan-2  C1   0.020
 IZP  plan-2  O1   0.020
 IZP  plan-2  O2   0.020
 IZP  plan-2  C6   0.020

