# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 16:33:11 2020
#   Inital geometry file: a 75 line input string
#   Ligand name: 2,6-bis(1-methylethyl)phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)c1cccc(C(C)C)c1O
#
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
 PFL  PFL  2,6-bis(1-methylethyl)phenol  ligand  31  13  .  2021-08-19  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_PFL
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
 PFL  O1    O  OH1   0  -0.629  -1.8897  -0.0321   0.1305
 PFL  C1    C  CR6   0   0.225  -0.5377  -0.0090   0.0399
 PFL  C2    C  CR6   0   0.063   0.1673  -0.0177   1.2529
 PFL  C6    C  CR6   0   0.055   0.1314   0.0237  -1.1929
 PFL  C3    C  CR16  0  -0.317   1.5560   0.0018   1.2077
 PFL  C7    C  CH1   0  -0.318  -0.5416  -0.0422   2.5922
 PFL  C4    C  CR16  0  -0.255   2.2403   0.0257   0.0023
 PFL  C5    C  CR16  0  -0.320   1.5238   0.0358  -1.1819
 PFL  C10   C  CH1   0  -0.342  -0.5894   0.0295  -2.5282
 PFL  C8    C  CH3   0  -0.640  -0.1667  -1.2858   3.3992
 PFL  C9    C  CH3   0  -0.639  -0.2535   1.2312   3.3885
 PFL  C11   C  CH3   0  -0.634  -0.2102   1.2484  -3.3692
 PFL  C12   C  CH3   0  -0.630  -0.3381  -1.2701  -3.2933
 PFL  HO1   H  HOH1  0   0.469  -2.2931  -0.0506  -0.7427
 PFL  HC3   H  HCR6  0   0.243   2.1195  -0.0024   2.1339
 PFL  HC7   H  HCH1  0   0.245  -1.6175  -0.0816   2.4226
 PFL  HC4   H  HCR6  0   0.243   3.3221   0.0368  -0.0134
 PFL  HC5   H  HCR6  0   0.247   2.0623   0.0538  -2.1224
 PFL  H10   H  HCH1  0   0.222  -1.6721   0.0979  -2.3830
 PFL  H81   H  HCH3  0   0.227  -0.7356  -1.3214   4.3299
 PFL  H82   H  HCH3  0   0.229  -0.3797  -2.1999   2.8435
 PFL  H83   H  HCH3  0   0.217   0.8929  -1.2926   3.6610
 PFL  H91   H  HCH3  0   0.217   0.8086   1.3247   3.6229
 PFL  H92   H  HCH3  0   0.229  -0.5533   2.1223   2.8351
 PFL  H93   H  HCH3  0   0.226  -0.8014   1.2255   4.3326
 PFL  H111  H  HCH3  0   0.231  -0.7963   1.2696  -4.2893
 PFL  H112  H  HCH3  0   0.233  -0.3991   2.1770  -2.8300
 PFL  H113  H  HCH3  0   0.222   0.8436   1.2311  -3.6510
 PFL  H121  H  HCH3  0   0.222   0.7201  -1.3885  -3.5320
 PFL  H122  H  HCH3  0   0.232  -0.6504  -2.1393  -2.7134
 PFL  H123  H  HCH3  0   0.230  -0.8947  -1.2762  -4.2317

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
 PFL  O1   C1    single    1.355  0.020  1.355
 PFL  O1   HO1   single    0.850  0.020  0.980
 PFL  C1   C2    aromatic  1.403  0.020  1.403
 PFL  C1   C6    aromatic  1.403  0.020  1.403
 PFL  C2   C3    aromatic  1.390  0.020  1.390
 PFL  C2   C7    single    1.516  0.020  1.516
 PFL  C6   C5    aromatic  1.393  0.020  1.393
 PFL  C6   C10   single    1.517  0.020  1.517
 PFL  C3   C4    aromatic  1.386  0.020  1.386
 PFL  C3   HC3   single    0.930  0.020  1.080
 PFL  C7   C8    single    1.529  0.020  1.529
 PFL  C7   C9    single    1.529  0.020  1.529
 PFL  C7   HC7   single    0.970  0.020  1.090
 PFL  C4   C5    aromatic  1.384  0.020  1.384
 PFL  C4   HC4   single    0.930  0.020  1.080
 PFL  C5   HC5   single    0.930  0.020  1.080
 PFL  C10  C11   single    1.529  0.020  1.529
 PFL  C10  C12   single    1.529  0.020  1.529
 PFL  C10  H10   single    0.970  0.020  1.090
 PFL  C8   H81   single    0.970  0.020  1.090
 PFL  C8   H82   single    0.970  0.020  1.090
 PFL  C8   H83   single    0.970  0.020  1.090
 PFL  C9   H91   single    0.970  0.020  1.090
 PFL  C9   H92   single    0.970  0.020  1.090
 PFL  C9   H93   single    0.970  0.020  1.090
 PFL  C11  H111  single    0.970  0.020  1.090
 PFL  C11  H112  single    0.970  0.020  1.090
 PFL  C11  H113  single    0.970  0.020  1.090
 PFL  C12  H121  single    0.970  0.020  1.090
 PFL  C12  H122  single    0.970  0.020  1.090
 PFL  C12  H123  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
 PFL  HO1   O1   C1    110.98  3.000
 PFL  C6    C1   C2    121.35  3.000
 PFL  C6    C1   O1    122.33  3.000
 PFL  C2    C1   O1    116.32  3.000
 PFL  C7    C2   C3    119.77  3.000
 PFL  C7    C2   C1    121.94  3.000
 PFL  C3    C2   C1    118.29  3.000
 PFL  C10   C6   C5    118.81  3.000
 PFL  C10   C6   C1    123.15  3.000
 PFL  C5    C6   C1    118.04  3.000
 PFL  HC3   C3   C4    119.10  3.000
 PFL  HC3   C3   C2    119.44  3.000
 PFL  C4    C3   C2    121.46  3.000
 PFL  HC7   C7   C9    107.29  3.000
 PFL  HC7   C7   C8    107.14  3.000
 PFL  C9    C7   C8    110.87  3.000
 PFL  HC7   C7   C2    108.95  3.000
 PFL  C9    C7   C2    111.01  3.000
 PFL  C8    C7   C2    111.40  3.000
 PFL  HC4   C4   C5    120.34  3.000
 PFL  HC4   C4   C3    120.42  3.000
 PFL  C5    C4   C3    119.24  3.000
 PFL  HC5   C5   C4    119.04  3.000
 PFL  HC5   C5   C6    119.34  3.000
 PFL  C4    C5   C6    121.62  3.000
 PFL  H10   C10  C12   106.39  3.000
 PFL  H10   C10  C11   105.58  3.000
 PFL  C12   C10  C11   111.21  3.000
 PFL  H10   C10  C6    110.69  3.000
 PFL  C12   C10  C6    111.04  3.000
 PFL  C11   C10  C6    111.67  3.000
 PFL  H83   C8   H82   107.85  3.000
 PFL  H83   C8   H81   107.54  3.000
 PFL  H82   C8   H81   107.78  3.000
 PFL  H83   C8   C7    111.69  3.000
 PFL  H82   C8   C7    111.39  3.000
 PFL  H81   C8   C7    110.41  3.000
 PFL  H93   C9   H92   107.76  3.000
 PFL  H93   C9   H91   107.64  3.000
 PFL  H92   C9   H91   107.84  3.000
 PFL  H93   C9   C7    110.57  3.000
 PFL  H92   C9   C7    111.36  3.000
 PFL  H91   C9   C7    111.49  3.000
 PFL  H113  C11  H112  107.98  3.000
 PFL  H113  C11  H111  107.54  3.000
 PFL  H112  C11  H111  107.90  3.000
 PFL  H113  C11  C10   111.66  3.000
 PFL  H112  C11  C10   111.35  3.000
 PFL  H111  C11  C10   110.25  3.000
 PFL  H123  C12  H122  107.86  3.000
 PFL  H123  C12  H121  107.81  3.000
 PFL  H122  C12  H121  107.91  3.000
 PFL  H123  C12  C10   110.57  3.000
 PFL  H122  C12  C10   111.37  3.000
 PFL  H121  C12  C10   111.17  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
 PFL  CONST_01  C4    C3   C2   C1     0.00   0.0  0
 PFL  CONST_02  C4    C5   C6   C1     0.00   0.0  0
 PFL  CONST_03  C5    C6   C1   C2     0.00   0.0  0
 PFL  CONST_04  C5    C4   C3   C2     0.00   0.0  0
 PFL  CONST_05  C3    C2   C1   C6     0.00   0.0  0
 PFL  CONST_06  C3    C4   C5   C6     0.00   0.0  0
 PFL  CONST_07  C3    C2   C1   O1   180.00   0.0  0
 PFL  CONST_08  C5    C6   C1   O1   180.00   0.0  0
 PFL  CONST_09  C10   C6   C1   C2   180.00   0.0  0
 PFL  CONST_10  C7    C2   C1   C6   180.00   0.0  0
 PFL  CONST_11  C4    C3   C2   C7   180.00   0.0  0
 PFL  CONST_12  C10   C6   C5   C4   180.00   0.0  0
 PFL  CONST_13  HC3   C3   C2   C1   180.00   0.0  0
 PFL  CONST_14  HC5   C5   C6   C1   180.00   0.0  0
 PFL  CONST_15  HC4   C4   C3   C2   180.00   0.0  0
 PFL  Var_01    C8    C7   C2   C1   119.70  30.0  2
 PFL  Var_02    C11   C10  C6   C1   122.53  30.0  2
 PFL  Var_03    H81   C8   C7   C2  -176.22  30.0  3
 PFL  Var_04    H91   C9   C7   C2   -62.72  30.0  3
 PFL  Var_05    H111  C11  C10  C6  -175.73  30.0  3
 PFL  Var_06    H121  C12  C10  C6   -62.78  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
 PFL  plan-1  O1   0.020
 PFL  plan-1  C1   0.020
 PFL  plan-1  C2   0.020
 PFL  plan-1  C6   0.020
 PFL  plan-1  C3   0.020
 PFL  plan-1  C7   0.020
 PFL  plan-1  C4   0.020
 PFL  plan-1  C5   0.020
 PFL  plan-1  C10  0.020
 PFL  plan-1  HC3  0.020
 PFL  plan-1  HC4  0.020
 PFL  plan-1  HC5  0.020

