# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 00:34:06 2020
#   Inital geometry file: a 37 line input string
#   Ligand name: 2-methylpropan-2-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)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
 TBU  TBU  '2-methylpropan-2-ol      '  ligand  15  5  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_TBU
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
 TBU  O    O  OH1   0  -0.677   0.6174  -0.0016  -1.2949
 TBU  C    C  CT    0   0.188  -0.0058   0.0022  -0.0144
 TBU  C1   C  CH3   0  -0.662   0.3994   1.2540   0.7624
 TBU  C2   C  CH3   0  -0.651  -1.5051   0.0089  -0.2801
 TBU  C3   C  CH3   0  -0.663   0.3879  -1.2519   0.7642
 TBU  HO   H  HOH1  0   0.440   1.5710  -0.0077  -1.1609
 TBU  H11  H  HCH3  0   0.228   0.1133   2.1594   0.2238
 TBU  H12  H  HCH3  0   0.221  -0.0790   1.2814   1.7422
 TBU  H13  H  HCH3  0   0.224   1.4798   1.2846   0.9252
 TBU  H21  H  HCH3  0   0.228  -1.8119  -0.8795  -0.8354
 TBU  H22  H  HCH3  0   0.223  -2.0618   0.0228   0.6572
 TBU  H23  H  HCH3  0   0.228  -1.8004   0.8886  -0.8550
 TBU  H31  H  HCH3  0   0.224   1.4677  -1.2910   0.9290
 TBU  H32  H  HCH3  0   0.221  -0.0923  -1.2745   1.7432
 TBU  H33  H  HCH3  0   0.228   0.0956  -2.1554   0.2257

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
 TBU  O   C    single  1.424  0.020  1.424
 TBU  O   HO   single  0.850  0.020  0.980
 TBU  C   C1   single  1.528  0.020  1.528
 TBU  C   C2   single  1.523  0.020  1.523
 TBU  C   C3   single  1.528  0.020  1.528
 TBU  C1  H11  single  0.970  0.020  1.090
 TBU  C1  H12  single  0.970  0.020  1.090
 TBU  C1  H13  single  0.970  0.020  1.090
 TBU  C2  H21  single  0.970  0.020  1.090
 TBU  C2  H22  single  0.970  0.020  1.090
 TBU  C2  H23  single  0.970  0.020  1.090
 TBU  C3  H31  single  0.970  0.020  1.090
 TBU  C3  H32  single  0.970  0.020  1.090
 TBU  C3  H33  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
 TBU  HO   O   C    107.96  3.000
 TBU  C3   C   C2   110.26  3.000
 TBU  C3   C   C1   110.19  3.000
 TBU  C2   C   C1   110.26  3.000
 TBU  C3   C   O    110.08  3.000
 TBU  C2   C   O    105.90  3.000
 TBU  C1   C   O    110.08  3.000
 TBU  H13  C1  H12  107.40  3.000
 TBU  H13  C1  H11  108.02  3.000
 TBU  H12  C1  H11  107.90  3.000
 TBU  H13  C1  C    111.15  3.000
 TBU  H12  C1  C    111.16  3.000
 TBU  H11  C1  C    111.05  3.000
 TBU  H23  C2  H22  107.71  3.000
 TBU  H23  C2  H21  108.17  3.000
 TBU  H22  C2  H21  107.71  3.000
 TBU  H23  C2  C    111.21  3.000
 TBU  H22  C2  C    110.66  3.000
 TBU  H21  C2  C    111.22  3.000
 TBU  H33  C3  H32  107.92  3.000
 TBU  H33  C3  H31  108.01  3.000
 TBU  H32  C3  H31  107.40  3.000
 TBU  H33  C3  C    111.04  3.000
 TBU  H32  C3  C    111.17  3.000
 TBU  H31  C3  C    111.14  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
 TBU  Var_01  H11  C1  C  O  59.11  30.0  3
 TBU  Var_02  H21  C2  C  O  60.92  30.0  3
 TBU  Var_03  H31  C3  C  O  61.29  30.0  3

