# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 05:23:25 2020
#   Inital geometry file: a 87 line input string
#   Ligand name: 4-(2,4,4-trimethylpentan-2-yl)phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)CC(C)(C)c1ccc(O)cc1
#
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
 27L  27L  4-(2,4,4-trimethylpentan-2-yl)phenol  ligand  37  15  .  2021-08-04  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_27L
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
 27L  CAA  C  CH3   0  -0.640  -3.4476   0.4189   1.5555
 27L  CAN  C  CT    0  -0.088  -3.0752   0.4637   0.0689
 27L  CAB  C  CH3   0  -0.650  -3.7915  -0.6673  -0.6689
 27L  CAC  C  CH3   0  -0.643  -3.6037   1.7946  -0.4856
 27L  CAK  C  CH2   0  -0.380  -1.5409   0.5091  -0.1506
 27L  CAO  C  CT    0  -0.155  -0.6044  -0.7115   0.0006
 27L  CAD  C  CH3   0  -0.653  -0.8602  -1.4729   1.3071
 27L  CAE  C  CH3   0  -0.644  -0.7670  -1.6752  -1.1878
 27L  CAM  C  CR6   0   0.182   0.8606  -0.2400  -0.0151
 27L  CAI  C  CR16  0  -0.331   1.2634   1.0695  -0.2747
 27L  CAG  C  CR16  0  -0.323   2.6015   1.4430  -0.3000
 27L  CAL  C  CR6   0   0.331   3.5961   0.5027  -0.0672
 27L  OAF  O  OH1   0  -0.637   4.8834   0.9089  -0.0972
 27L  CAH  C  CR16  0  -0.370   3.2244  -0.8155   0.1822
 27L  CAJ  C  CR16  0  -0.299   1.8846  -1.1659   0.2013
 27L  H1   H  HCH3  0   0.217  -2.9495   1.2186   2.1089
 27L  H2   H  HCH3  0   0.220  -4.5242   0.5597   1.6774
 27L  H3   H  HCH3  0   0.228  -3.1887  -0.5242   2.0325
 27L  H4   H  HCH3  0   0.225  -4.8736  -0.5399  -0.5852
 27L  H5   H  HCH3  0   0.222  -3.5440  -0.6759  -1.7322
 27L  H6   H  HCH3  0   0.223  -3.5542  -1.6506  -0.2613
 27L  H7   H  HCH3  0   0.221  -3.1205   2.6445   0.0020
 27L  H8   H  HCH3  0   0.222  -3.4217   1.8801  -1.5590
 27L  H9   H  HCH3  0   0.223  -4.6797   1.8858  -0.3222
 27L  H10  H  HCH2  0   0.218  -1.3768   0.8979  -1.1623
 27L  H11  H  HCH2  0   0.219  -1.1853   1.2934   0.5267
 27L  H12  H  HCH3  0   0.229  -1.8530  -1.9215   1.3159
 27L  H13  H  HCH3  0   0.232  -0.1487  -2.2877   1.4407
 27L  H14  H  HCH3  0   0.227  -0.7784  -0.8166   2.1749
 27L  H15  H  HCH3  0   0.222  -0.6304  -1.1497  -2.1351
 27L  H16  H  HCH3  0   0.228  -0.0316  -2.4801  -1.1470
 27L  H17  H  HCH3  0   0.234  -1.7502  -2.1414  -1.2065
 27L  H18  H  HCR6  0   0.248   0.5356   1.8444  -0.4682
 27L  H19  H  HCR6  0   0.256   2.8701   2.4726  -0.5033
 27L  H20  H  HOH1  0   0.472   5.4722   0.1654   0.0723
 27L  H21  H  HCR6  0   0.265   3.9789  -1.5743   0.3597
 27L  H22  H  HCR6  0   0.248   1.6460  -2.2053   0.3898

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
 27L  CAC  CAN  single    1.536  0.020  1.536
 27L  CAD  CAO  single    1.534  0.020  1.534
 27L  CAA  CAN  single    1.533  0.020  1.533
 27L  CAN  CAK  single    1.551  0.020  1.551
 27L  CAN  CAB  single    1.529  0.020  1.529
 27L  CAK  CAO  single    1.546  0.020  1.546
 27L  CAO  CAE  single    1.539  0.020  1.539
 27L  CAO  CAM  single    1.539  0.020  1.539
 27L  CAM  CAJ  aromatic  1.397  0.020  1.397
 27L  CAM  CAI  aromatic  1.394  0.020  1.394
 27L  CAJ  CAH  aromatic  1.385  0.020  1.385
 27L  CAI  CAG  aromatic  1.389  0.020  1.389
 27L  CAH  CAL  aromatic  1.392  0.020  1.392
 27L  CAG  CAL  aromatic  1.388  0.020  1.388
 27L  CAL  OAF  single    1.350  0.020  1.350
 27L  CAA  H1   single    0.970  0.020  1.090
 27L  CAA  H2   single    0.970  0.020  1.090
 27L  CAA  H3   single    0.970  0.020  1.090
 27L  CAB  H4   single    0.970  0.020  1.090
 27L  CAB  H5   single    0.970  0.020  1.090
 27L  CAB  H6   single    0.970  0.020  1.090
 27L  CAC  H7   single    0.970  0.020  1.090
 27L  CAC  H8   single    0.970  0.020  1.090
 27L  CAC  H9   single    0.970  0.020  1.090
 27L  CAK  H10  single    0.970  0.020  1.090
 27L  CAK  H11  single    0.970  0.020  1.090
 27L  CAD  H12  single    0.970  0.020  1.090
 27L  CAD  H13  single    0.970  0.020  1.090
 27L  CAD  H14  single    0.970  0.020  1.090
 27L  CAE  H15  single    0.970  0.020  1.090
 27L  CAE  H16  single    0.970  0.020  1.090
 27L  CAE  H17  single    0.970  0.020  1.090
 27L  CAI  H18  single    0.930  0.020  1.080
 27L  CAG  H19  single    0.930  0.020  1.080
 27L  OAF  H20  single    0.850  0.020  0.980
 27L  CAH  H21  single    0.930  0.020  1.080
 27L  CAJ  H22  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
 27L  H3   CAA  H2   107.29  3.000
 27L  H3   CAA  H1   107.69  3.000
 27L  H2   CAA  H1   107.37  3.000
 27L  H3   CAA  CAN  113.12  3.000
 27L  H2   CAA  CAN  110.10  3.000
 27L  H1   CAA  CAN  111.04  3.000
 27L  CAK  CAN  CAC  105.31  3.000
 27L  CAK  CAN  CAB  114.65  3.000
 27L  CAC  CAN  CAB  107.81  3.000
 27L  CAB  CAN  CAA  109.42  3.000
 27L  CAK  CAN  CAA  112.23  3.000
 27L  CAC  CAN  CAA  106.97  3.000
 27L  H6   CAB  H5   107.91  3.000
 27L  H6   CAB  H4   106.98  3.000
 27L  H5   CAB  H4   107.45  3.000
 27L  H6   CAB  CAN  112.63  3.000
 27L  H5   CAB  CAN  111.69  3.000
 27L  H4   CAB  CAN  109.93  3.000
 27L  H9   CAC  H8   107.74  3.000
 27L  H9   CAC  H7   107.70  3.000
 27L  H8   CAC  H7   107.70  3.000
 27L  H9   CAC  CAN  110.94  3.000
 27L  H8   CAC  CAN  111.43  3.000
 27L  H7   CAC  CAN  111.16  3.000
 27L  H11  CAK  H10  105.55  3.000
 27L  H11  CAK  CAO  107.95  3.000
 27L  H10  CAK  CAO  106.23  3.000
 27L  H11  CAK  CAN  104.75  3.000
 27L  H10  CAK  CAN  106.81  3.000
 27L  CAO  CAK  CAN  124.23  3.000
 27L  CAM  CAO  CAE  106.54  3.000
 27L  CAM  CAO  CAD  108.64  3.000
 27L  CAE  CAO  CAD  109.23  3.000
 27L  CAM  CAO  CAK  109.50  3.000
 27L  CAE  CAO  CAK  110.79  3.000
 27L  CAD  CAO  CAK  111.98  3.000
 27L  H14  CAD  H13  107.65  3.000
 27L  H14  CAD  H12  108.03  3.000
 27L  H13  CAD  H12  106.63  3.000
 27L  H14  CAD  CAO  111.50  3.000
 27L  H13  CAD  CAO  111.51  3.000
 27L  H12  CAD  CAO  111.31  3.000
 27L  H17  CAE  H16  107.07  3.000
 27L  H17  CAE  H15  107.71  3.000
 27L  H16  CAE  H15  107.65  3.000
 27L  H17  CAE  CAO  112.15  3.000
 27L  H16  CAE  CAO  111.22  3.000
 27L  H15  CAE  CAO  110.82  3.000
 27L  CAJ  CAM  CAI  116.07  3.000
 27L  CAI  CAM  CAO  124.37  3.000
 27L  CAJ  CAM  CAO  119.53  3.000
 27L  H18  CAI  CAG  116.91  3.000
 27L  H18  CAI  CAM  120.81  3.000
 27L  CAG  CAI  CAM  122.28  3.000
 27L  H19  CAG  CAL  119.83  3.000
 27L  H19  CAG  CAI  119.85  3.000
 27L  CAL  CAG  CAI  120.32  3.000
 27L  CAH  CAL  OAF  122.92  3.000
 27L  OAF  CAL  CAG  118.40  3.000
 27L  CAH  CAL  CAG  118.69  3.000
 27L  H20  OAF  CAL  110.28  3.000
 27L  H21  CAH  CAJ  119.58  3.000
 27L  H21  CAH  CAL  120.40  3.000
 27L  CAJ  CAH  CAL  120.02  3.000
 27L  H22  CAJ  CAH  117.28  3.000
 27L  H22  CAJ  CAM  120.10  3.000
 27L  CAH  CAJ  CAM  122.62  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
 27L  CONST_01  CAL  CAH  CAJ  CAM     0.00   0.0  0
 27L  CONST_02  CAL  CAG  CAI  CAM     0.00   0.0  0
 27L  CONST_03  CAH  CAJ  CAM  CAI     0.00   0.0  0
 27L  CONST_04  CAH  CAL  CAG  CAI     0.00   0.0  0
 27L  CONST_05  CAJ  CAM  CAI  CAG     0.00   0.0  0
 27L  CONST_06  CAJ  CAH  CAL  CAG     0.00   0.0  0
 27L  CONST_07  CAH  CAJ  CAM  CAO   180.00   0.0  0
 27L  CONST_08  CAG  CAI  CAM  CAO   180.00   0.0  0
 27L  CONST_09  OAF  CAL  CAG  CAI   180.00   0.0  0
 27L  CONST_10  CAJ  CAH  CAL  OAF   180.00   0.0  0
 27L  CONST_11  H21  CAH  CAJ  CAM   180.00   0.0  0
 27L  CONST_12  H19  CAG  CAI  CAM   180.00   0.0  0
 27L  CONST_13  H22  CAJ  CAM  CAI   180.00   0.0  0
 27L  CONST_14  H18  CAI  CAG  CAL   180.00   0.0  0
 27L  Var_01    CAJ  CAM  CAO  CAK   175.57  30.0  2
 27L  Var_02    CAM  CAO  CAK  CAN  -168.80  30.0  3
 27L  Var_03    H12  CAD  CAO  CAM  -173.72  30.0  3
 27L  Var_04    H15  CAE  CAO  CAM   -65.15  30.0  3
 27L  Var_05    CAO  CAK  CAN  CAA    76.12  30.0  3
 27L  Var_06    H7   CAC  CAN  CAA    62.79  30.0  3
 27L  Var_07    H4   CAB  CAN  CAA    61.38  30.0  3
 27L  Var_08    H1   CAA  CAN  CAB  -179.95  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
 27L  plan-1  CAO  0.020
 27L  plan-1  CAM  0.020
 27L  plan-1  CAI  0.020
 27L  plan-1  CAG  0.020
 27L  plan-1  CAL  0.020
 27L  plan-1  OAF  0.020
 27L  plan-1  CAH  0.020
 27L  plan-1  CAJ  0.020
 27L  plan-1  H18  0.020
 27L  plan-1  H19  0.020
 27L  plan-1  H21  0.020
 27L  plan-1  H22  0.020

