# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 03:37:30 2020
#   Inital geometry file: a 65 line input string
#   Ligand name: 2-tert-butylbenzene-1,4-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)c1cc(O)ccc1O
#
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
 EYK  EYK  2-tert-butylbenzene-1,4-diol  ligand  26  12  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_EYK
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
 EYK  CAA   C  CH3   0  -0.671   1.6050   2.1223  -0.0622
 EYK  CAL   C  CT    0  -0.200   1.6047   0.5913   0.0073
 EYK  CAB   C  CH3   0  -0.637   2.3907   0.1092  -1.2248
 EYK  CAC   C  CH3   0  -0.637   2.3328   0.2213   1.3114
 EYK  CAK   C  CR6   0   0.103   0.1829   0.0154   0.0008
 EYK  CAH   C  CR16  0  -0.470  -0.9228   0.8681  -0.0564
 EYK  CAI   C  CR6   0   0.378  -2.2332   0.4083  -0.0679
 EYK  OAD   O  OH1   0  -0.647  -3.2973   1.2459  -0.1241
 EYK  CAF   C  CR16  0  -0.347  -2.4727  -0.9578  -0.0211
 EYK  CAG   C  CR16  0  -0.320  -1.3972  -1.8241   0.0368
 EYK  CAJ   C  CR6   0   0.252  -0.0837  -1.3632   0.0494
 EYK  OAE   O  OH1   0  -0.638   0.8582  -2.3431   0.1098
 EYK  HAA   H  HCH3  0   0.236   1.1327   2.4933  -0.9732
 EYK  HAAA  H  HCH3  0   0.236   1.1063   2.5761   0.7956
 EYK  HAAB  H  HCH3  0   0.244   2.6363   2.4774  -0.0628
 EYK  HAB   H  HCH3  0   0.236   3.4013   0.5202  -1.2043
 EYK  HABA  H  HCH3  0   0.220   2.4965  -0.9724  -1.3074
 EYK  HABB  H  HCH3  0   0.238   1.9086   0.4530  -2.1411
 EYK  HAC   H  HCH3  0   0.238   1.7994   0.6261   2.1727
 EYK  HACA  H  HCH3  0   0.220   2.4507  -0.8488   1.4830
 EYK  HACB  H  HCH3  0   0.236   3.3363   0.6500   1.3085
 EYK  HAH   H  HCR6  0   0.270  -0.7664   1.9382  -0.0941
 EYK  HOAD  H  HOH1  0   0.470  -2.9979   2.1612  -0.1386
 EYK  HAF   H  HCR6  0   0.261  -3.4854  -1.3413  -0.0293
 EYK  HAG   H  HCR6  0   0.260  -1.5716  -2.8930   0.0745
 EYK  HOAE  H  HOH1  0   0.471   1.7479  -1.9844   0.1168

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
 EYK  CAA  CAL   single    1.533  0.020  1.533
 EYK  CAL  CAB   single    1.539  0.020  1.539
 EYK  CAL  CAC   single    1.539  0.020  1.539
 EYK  CAL  CAK   single    1.534  0.020  1.534
 EYK  CAK  CAH   aromatic  1.397  0.020  1.397
 EYK  CAK  CAJ   aromatic  1.405  0.020  1.405
 EYK  CAH  CAI   aromatic  1.389  0.020  1.389
 EYK  CAI  OAD   single    1.355  0.020  1.355
 EYK  CAI  CAF   aromatic  1.388  0.020  1.388
 EYK  CAF  CAG   aromatic  1.382  0.020  1.382
 EYK  CAG  CAJ   aromatic  1.392  0.020  1.392
 EYK  CAJ  OAE   single    1.360  0.020  1.360
 EYK  CAA  HAA   single    0.970  0.020  1.090
 EYK  CAA  HAAA  single    0.970  0.020  1.090
 EYK  CAA  HAAB  single    0.970  0.020  1.090
 EYK  CAB  HAB   single    0.970  0.020  1.090
 EYK  CAB  HABA  single    0.970  0.020  1.090
 EYK  CAB  HABB  single    0.970  0.020  1.090
 EYK  CAC  HAC   single    0.970  0.020  1.090
 EYK  CAC  HACA  single    0.970  0.020  1.090
 EYK  CAC  HACB  single    0.970  0.020  1.090
 EYK  CAH  HAH   single    0.930  0.020  1.080
 EYK  OAD  HOAD  single    0.850  0.020  0.980
 EYK  CAF  HAF   single    0.930  0.020  1.080
 EYK  CAG  HAG   single    0.930  0.020  1.080
 EYK  OAE  HOAE  single    0.850  0.020  0.980

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
 EYK  HAAB  CAA  HAAA  107.29  3.000
 EYK  HAAB  CAA  HAA   107.35  3.000
 EYK  HAAA  CAA  HAA   108.49  3.000
 EYK  HAAB  CAA  CAL   108.99  3.000
 EYK  HAAA  CAA  CAL   112.31  3.000
 EYK  HAA   CAA  CAL   112.17  3.000
 EYK  CAK   CAL  CAC   110.60  3.000
 EYK  CAK   CAL  CAB   110.64  3.000
 EYK  CAC   CAL  CAB   111.20  3.000
 EYK  CAK   CAL  CAA   112.03  3.000
 EYK  CAC   CAL  CAA   106.17  3.000
 EYK  CAB   CAL  CAA   106.05  3.000
 EYK  HABB  CAB  HABA  106.97  3.000
 EYK  HABB  CAB  HAB   107.84  3.000
 EYK  HABA  CAB  HAB   106.58  3.000
 EYK  HABB  CAB  CAL   110.37  3.000
 EYK  HABA  CAB  CAL   114.91  3.000
 EYK  HAB   CAB  CAL   109.88  3.000
 EYK  HACB  CAC  HACA  106.65  3.000
 EYK  HACB  CAC  HAC   107.81  3.000
 EYK  HACA  CAC  HAC   107.03  3.000
 EYK  HACB  CAC  CAL   109.78  3.000
 EYK  HACA  CAC  CAL   114.87  3.000
 EYK  HAC   CAC  CAL   110.40  3.000
 EYK  CAJ   CAK  CAH   116.74  3.000
 EYK  CAJ   CAK  CAL   122.96  3.000
 EYK  CAH   CAK  CAL   120.30  3.000
 EYK  HAH   CAH  CAI   117.61  3.000
 EYK  HAH   CAH  CAK   119.37  3.000
 EYK  CAI   CAH  CAK   123.02  3.000
 EYK  CAF   CAI  OAD   118.31  3.000
 EYK  CAF   CAI  CAH   119.24  3.000
 EYK  OAD   CAI  CAH   122.45  3.000
 EYK  HOAD  OAD  CAI   110.11  3.000
 EYK  HAF   CAF  CAG   120.40  3.000
 EYK  HAF   CAF  CAI   120.65  3.000
 EYK  CAG   CAF  CAI   118.96  3.000
 EYK  HAG   CAG  CAJ   118.56  3.000
 EYK  HAG   CAG  CAF   119.64  3.000
 EYK  CAJ   CAG  CAF   121.80  3.000
 EYK  OAE   CAJ  CAG   114.53  3.000
 EYK  OAE   CAJ  CAK   125.23  3.000
 EYK  CAG   CAJ  CAK   120.24  3.000
 EYK  HOAE  OAE  CAJ   111.91  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
 EYK  CONST_01  CAF  CAI  CAH  CAK     0.00   0.0  0
 EYK  CONST_02  CAF  CAG  CAJ  CAK     0.00   0.0  0
 EYK  CONST_03  CAG  CAJ  CAK  CAH     0.00   0.0  0
 EYK  CONST_04  CAG  CAF  CAI  CAH     0.00   0.0  0
 EYK  CONST_05  CAJ  CAK  CAH  CAI     0.00   0.0  0
 EYK  CONST_06  CAJ  CAG  CAF  CAI     0.00   0.0  0
 EYK  CONST_07  CAI  CAH  CAK  CAL   180.00   0.0  0
 EYK  CONST_08  CAG  CAJ  CAK  CAL   180.00   0.0  0
 EYK  CONST_09  OAD  CAI  CAH  CAK   180.00   0.0  0
 EYK  CONST_10  OAE  CAJ  CAK  CAH   180.00   0.0  0
 EYK  CONST_11  CAG  CAF  CAI  OAD   180.00   0.0  0
 EYK  CONST_12  OAE  CAJ  CAG  CAF   180.00   0.0  0
 EYK  CONST_13  HAG  CAG  CAJ  CAK   180.00   0.0  0
 EYK  CONST_14  HAF  CAF  CAI  CAH   180.00   0.0  0
 EYK  CONST_15  HAH  CAH  CAI  CAF   180.00   0.0  0
 EYK  Var_01    CAH  CAK  CAL  CAA    -0.33  30.0  2
 EYK  Var_02    HAA  CAA  CAL  CAK   -60.81  30.0  3
 EYK  Var_03    HAB  CAB  CAL  CAK  -179.62  30.0  3
 EYK  Var_04    HAC  CAC  CAL  CAK   -60.41  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
 EYK  plan-1  CAL  0.020
 EYK  plan-1  CAK  0.020
 EYK  plan-1  CAH  0.020
 EYK  plan-1  CAI  0.020
 EYK  plan-1  OAD  0.020
 EYK  plan-1  CAF  0.020
 EYK  plan-1  CAG  0.020
 EYK  plan-1  CAJ  0.020
 EYK  plan-1  OAE  0.020
 EYK  plan-1  HAH  0.020
 EYK  plan-1  HAF  0.020
 EYK  plan-1  HAG  0.020

