# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 11:58:10 2020
#   Inital geometry file: a 49 line input string
#   Ligand name: 3,3-dimethylbutan-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)CCO
#
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
 33D  33D  '3,3-dimethylbutan-1-ol   '  ligand  21  7  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_33D
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
 33D  C1   C  CH2   0  -0.148  -1.6265  -0.3295   0.0075
 33D  O1   O  OH1   0  -0.677  -2.8198   0.4282   0.0700
 33D  C3   C  CT    0  -0.098   0.9438  -0.0110   0.0028
 33D  C5   C  CH3   0  -0.644   1.1680  -0.8858   1.2388
 33D  C4   C  CH3   0  -0.645   1.1412  -0.8527  -1.2602
 33D  C2   C  CH2   0  -0.424  -0.4526   0.6329   0.0279
 33D  C6   C  CH3   0  -0.635   1.9791   1.1153   0.0079
 33D  HC1  H  HCH2  0   0.191  -1.5599  -1.0230   0.8543
 33D  HC2  H  HCH2  0   0.191  -1.5978  -0.9386  -0.9042
 33D  H1   H  HOH1  0   0.451  -3.5611  -0.1828   0.0438
 33D  HC3  H  HCH2  0   0.220  -0.5421   1.3097  -0.8297
 33D  HC4  H  HCH2  0   0.219  -0.5306   1.2586   0.9247
 33D  H41  H  HCH3  0   0.223   0.4655  -1.7093  -1.2954
 33D  H42  H  HCH3  0   0.221   0.9760  -0.2602  -2.1632
 33D  H43  H  HCH3  0   0.224   2.1602  -1.2433  -1.3060
 33D  H61  H  HCH3  0   0.221   1.8666   1.7605  -0.8661
 33D  H62  H  HCH3  0   0.221   1.8781   1.7418   0.8969
 33D  H63  H  HCH3  0   0.222   2.9945   0.7134  -0.0032
 33D  H51  H  HCH3  0   0.224   2.1877  -1.2770   1.2527
 33D  H52  H  HCH3  0   0.221   1.0226  -0.3158   2.1594
 33D  H53  H  HCH3  0   0.223   0.4936  -1.7434   1.2683

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
 33D  C1  O1   single  1.415  0.020  1.415
 33D  C1  C2   single  1.518  0.020  1.518
 33D  C3  C4   single  1.530  0.020  1.530
 33D  C3  C5   single  1.531  0.020  1.531
 33D  C3  C6   single  1.530  0.020  1.530
 33D  C3  C2   single  1.538  0.020  1.538
 33D  C1  HC1  single  0.970  0.020  1.090
 33D  C1  HC2  single  0.970  0.020  1.090
 33D  O1  H1   single  0.850  0.020  0.980
 33D  C2  HC3  single  0.970  0.020  1.090
 33D  C2  HC4  single  0.970  0.020  1.090
 33D  C4  H41  single  0.970  0.020  1.090
 33D  C4  H42  single  0.970  0.020  1.090
 33D  C4  H43  single  0.970  0.020  1.090
 33D  C5  H51  single  0.970  0.020  1.090
 33D  C5  H52  single  0.970  0.020  1.090
 33D  C5  H53  single  0.970  0.020  1.090
 33D  C6  H61  single  0.970  0.020  1.090
 33D  C6  H62  single  0.970  0.020  1.090
 33D  C6  H63  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
 33D  HC2  C1  HC1  106.80  3.000
 33D  HC2  C1  C2   110.06  3.000
 33D  HC1  C1  C2   110.09  3.000
 33D  HC2  C1  O1   110.87  3.000
 33D  HC1  C1  O1   110.85  3.000
 33D  C2   C1  O1   108.19  3.000
 33D  H1   O1  C1   107.99  3.000
 33D  C6   C3  C2   107.82  3.000
 33D  C2   C3  C4   111.15  3.000
 33D  C6   C3  C4   108.68  3.000
 33D  C2   C3  C5   111.04  3.000
 33D  C6   C3  C5   108.60  3.000
 33D  C4   C3  C5   109.46  3.000
 33D  H53  C5  H52  107.75  3.000
 33D  H53  C5  H51  107.16  3.000
 33D  H52  C5  H51  107.48  3.000
 33D  H53  C5  C3   112.36  3.000
 33D  H52  C5  C3   111.27  3.000
 33D  H51  C5  C3   110.59  3.000
 33D  H43  C4  H42  107.47  3.000
 33D  H43  C4  H41  107.19  3.000
 33D  H42  C4  H41  107.78  3.000
 33D  H43  C4  C3   110.59  3.000
 33D  H42  C4  C3   111.36  3.000
 33D  H41  C4  C3   112.23  3.000
 33D  HC4  C2  HC3  106.37  3.000
 33D  HC4  C2  C3   108.48  3.000
 33D  HC3  C2  C3   108.66  3.000
 33D  HC4  C2  C1   108.53  3.000
 33D  HC3  C2  C1   108.52  3.000
 33D  C3   C2  C1   115.88  3.000
 33D  H63  C6  H62  107.78  3.000
 33D  H63  C6  H61  107.76  3.000
 33D  H62  C6  H61  107.64  3.000
 33D  H63  C6  C3   110.99  3.000
 33D  H62  C6  C3   111.25  3.000
 33D  H61  C6  C3   111.26  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
 33D  Var_01  C4   C3  C2  C1   60.16  30.0  3
 33D  Var_02  C3   C2  C1  O1  178.50  30.0  3
 33D  Var_03  H41  C4  C3  C5   58.37  30.0  3
 33D  Var_04  H61  C6  C3  C5  179.23  30.0  3
 33D  Var_05  H51  C5  C3  C4   61.29  30.0  3

