# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 12:56:43 2020
#   Inital geometry file: a 63 line input string
#   Ligand name: 5-methyl-2-(1-methylethyl)phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)c1ccc(C)cc1O
#
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
 IPB  IPB  5-methyl-2-(1-methylethyl)phenol  ligand  25  11  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_IPB
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
 IPB  C4    C  CR6   0   0.029   0.0402  -0.0305   0.5926
 IPB  C5    C  CR16  0  -0.287   1.2844   0.0648  -0.0263
 IPB  C6    C  CR16  0  -0.318   1.4335   0.0778  -1.4038
 IPB  C1    C  CR6   0   0.091   0.3144  -0.0090  -2.2277
 IPB  C2    C  CR16  0  -0.374  -0.9347  -0.1076  -1.6292
 IPB  C3    C  CR6   0   0.293  -1.0803  -0.1214  -0.2433
 IPB  C8    C  CH1   0  -0.333  -0.0460  -0.0479   2.1051
 IPB  C7    C  CH3   0  -0.724   0.4400  -0.0116  -3.7238
 IPB  O     O  OH1   0  -0.634  -2.3494  -0.2240   0.2135
 IPB  C9    C  CH3   0  -0.634   0.5758  -1.3225   2.6767
 IPB  C10   C  CH3   0  -0.639   0.5805   1.2014   2.7232
 IPB  H5    H  HCR6  0   0.248   2.1717   0.1331   0.5930
 IPB  H6    H  HCR6  0   0.239   2.4232   0.1593  -1.8367
 IPB  H2    H  HCR6  0   0.248  -1.8248  -0.1745  -2.2456
 IPB  H8    H  HCH1  0   0.221  -1.0944  -0.0460   2.4227
 IPB  H73   H  HCH3  0   0.246   0.2354  -1.0023  -4.1345
 IPB  H72   H  HCH3  0   0.243  -0.2688   0.6774  -4.1841
 IPB  H71   H  HCH3  0   0.242   1.4415   0.2756  -4.0412
 IPB  H     H  HOH1  0   0.469  -2.3755  -0.2022   1.1756
 IPB  H93   H  HCH3  0   0.231   0.4574  -1.3570   3.7610
 IPB  H92   H  HCH3  0   0.233   0.1085  -2.2140   2.2575
 IPB  H91   H  HCH3  0   0.222   1.6442  -1.3730   2.4597
 IPB  H103  H  HCH3  0   0.223   1.6534   1.2507   2.5306
 IPB  H102  H  HCH3  0   0.233   0.1280   2.1103   2.3261
 IPB  H101  H  HCH3  0   0.232   0.4444   1.2006   3.8057

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
 IPB  C4   C5    aromatic  1.393  0.020  1.393
 IPB  C4   C3    aromatic  1.401  0.020  1.401
 IPB  C4   C8    single    1.515  0.020  1.515
 IPB  C5   C6    aromatic  1.386  0.020  1.386
 IPB  C5   H5    single    0.930  0.020  1.080
 IPB  C6   C1    aromatic  1.392  0.020  1.392
 IPB  C6   H6    single    0.930  0.020  1.080
 IPB  C1   C2    aromatic  1.389  0.020  1.389
 IPB  C1   C7    single    1.501  0.020  1.501
 IPB  C2   C3    aromatic  1.394  0.020  1.394
 IPB  C2   H2    single    0.930  0.020  1.080
 IPB  C3   O     single    1.353  0.020  1.353
 IPB  C8   C9    single    1.529  0.020  1.529
 IPB  C8   C10   single    1.528  0.020  1.528
 IPB  C8   H8    single    0.970  0.020  1.090
 IPB  C7   H73   single    0.970  0.020  1.090
 IPB  C7   H72   single    0.970  0.020  1.090
 IPB  C7   H71   single    0.970  0.020  1.090
 IPB  O    H     single    0.850  0.020  0.980
 IPB  C9   H93   single    0.970  0.020  1.090
 IPB  C9   H92   single    0.970  0.020  1.090
 IPB  C9   H91   single    0.970  0.020  1.090
 IPB  C10  H103  single    0.970  0.020  1.090
 IPB  C10  H102  single    0.970  0.020  1.090
 IPB  C10  H101  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
 IPB  C8    C4   C3    123.33  3.000
 IPB  C8    C4   C5    119.68  3.000
 IPB  C3    C4   C5    116.99  3.000
 IPB  H5    C5   C6    118.63  3.000
 IPB  H5    C5   C4    118.79  3.000
 IPB  C6    C5   C4    122.58  3.000
 IPB  H6    C6   C1    120.17  3.000
 IPB  H6    C6   C5    119.75  3.000
 IPB  C1    C6   C5    120.08  3.000
 IPB  C7    C1   C2    120.31  3.000
 IPB  C7    C1   C6    121.50  3.000
 IPB  C2    C1   C6    118.19  3.000
 IPB  H2    C2   C3    118.61  3.000
 IPB  H2    C2   C1    119.84  3.000
 IPB  C3    C2   C1    121.56  3.000
 IPB  O     C3   C2    115.76  3.000
 IPB  O     C3   C4    123.63  3.000
 IPB  C2    C3   C4    120.61  3.000
 IPB  H8    C8   C10   105.89  3.000
 IPB  H8    C8   C9    106.40  3.000
 IPB  C10   C8   C9    111.32  3.000
 IPB  H8    C8   C4    110.11  3.000
 IPB  C10   C8   C4    111.78  3.000
 IPB  C9    C8   C4    111.08  3.000
 IPB  H71   C7   H72   107.95  3.000
 IPB  H71   C7   H73   107.58  3.000
 IPB  H72   C7   H73   107.03  3.000
 IPB  H71   C7   C1    111.52  3.000
 IPB  H72   C7   C1    111.42  3.000
 IPB  H73   C7   C1    111.14  3.000
 IPB  H     O    C3    111.17  3.000
 IPB  H91   C9   H92   107.77  3.000
 IPB  H91   C9   H93   107.59  3.000
 IPB  H92   C9   H93   108.04  3.000
 IPB  H91   C9   C8    111.24  3.000
 IPB  H92   C9   C8    111.32  3.000
 IPB  H93   C9   C8    110.71  3.000
 IPB  H101  C10  H102  108.07  3.000
 IPB  H101  C10  H103  107.33  3.000
 IPB  H102  C10  H103  107.83  3.000
 IPB  H101  C10  C8    110.46  3.000
 IPB  H102  C10  C8    111.35  3.000
 IPB  H103  C10  C8    111.63  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
 IPB  CONST_01  C1    C6   C5  C4     0.00   0.0  0
 IPB  CONST_02  C1    C2   C3  C4     0.00   0.0  0
 IPB  CONST_03  C2    C3   C4  C5     0.00   0.0  0
 IPB  CONST_04  C2    C1   C6  C5     0.00   0.0  0
 IPB  CONST_05  C3    C4   C5  C6     0.00   0.0  0
 IPB  CONST_06  C3    C2   C1  C6     0.00   0.0  0
 IPB  CONST_07  O     C3   C4  C5   180.00   0.0  0
 IPB  CONST_08  C7    C1   C6  C5   180.00   0.0  0
 IPB  CONST_09  C8    C4   C5  C6   180.00   0.0  0
 IPB  CONST_10  O     C3   C2  C1   180.00   0.0  0
 IPB  CONST_11  C8    C4   C3  C2   180.00   0.0  0
 IPB  CONST_12  C7    C1   C2  C3   180.00   0.0  0
 IPB  CONST_13  H6    C6   C5  C4   180.00   0.0  0
 IPB  CONST_14  H2    C2   C3  C4   180.00   0.0  0
 IPB  CONST_15  H5    C5   C6  C1   180.00   0.0  0
 IPB  Var_01    C9    C8   C4  C5   -66.89  30.0  2
 IPB  Var_02    H73   C7   C1  C6   107.66  30.0  2
 IPB  Var_03    H93   C9   C8  C4  -176.62  30.0  3
 IPB  Var_04    H103  C10  C8  C4   -64.65  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
 IPB  plan-1  C4  0.020
 IPB  plan-1  C5  0.020
 IPB  plan-1  C6  0.020
 IPB  plan-1  C1  0.020
 IPB  plan-1  C2  0.020
 IPB  plan-1  C3  0.020
 IPB  plan-1  C8  0.020
 IPB  plan-1  C7  0.020
 IPB  plan-1  O   0.020
 IPB  plan-1  H5  0.020
 IPB  plan-1  H6  0.020
 IPB  plan-1  H2  0.020

