# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 12:56:03 2022
#   Inital geometry file: a 44 line input string
#   Ligand name: tert-butyl formate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)OC=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
 TBF  TBF  'tert-butyl formate       '  ligand  17  7  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_TBF
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
 TBF  C    C  C1    0   0.329  -1.5500  -0.1339  -0.0013
 TBF  O1   O  O     0  -0.414  -2.6437   0.3585   0.0005
 TBF  O    O  O2    0  -0.427  -0.4592   0.6062   0.0055
 TBF  C'   C  CT    0   0.146   0.8525  -0.0268   0.0062
 TBF  C1   C  CH3   0  -0.631   1.0286  -0.8765  -1.2459
 TBF  C2   C  CH3   0  -0.623   1.8262   1.1396  -0.0073
 TBF  C3   C  CH3   0  -0.641   1.0315  -0.8485   1.2774
 TBF  H    H  H     0   0.166  -1.3869  -1.2212  -0.0086
 TBF  H11  H  HCH3  0   0.242   0.8654  -0.2878  -2.1488
 TBF  H12  H  HCH3  0   0.235   2.0457  -1.2650  -1.2858
 TBF  H13  H  HCH3  0   0.225   0.3600  -1.7376  -1.2753
 TBF  H21  H  HCH3  0   0.237   1.6959   1.7791   0.8656
 TBF  H22  H  HCH3  0   0.222   2.8503   0.7689   0.0031
 TBF  H23  H  HCH3  0   0.235   1.7006   1.7526  -0.8999
 TBF  H31  H  HCH3  0   0.224   0.3466  -1.6960   1.3322
 TBF  H32  H  HCH3  0   0.233   2.0434  -1.2519   1.3131
 TBF  H33  H  HCH3  0   0.241   0.8869  -0.2345   2.1670

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
 TBF  C   O1   double  1.199  0.020  1.199
 TBF  C   O    single  1.318  0.020  1.318
 TBF  C   H    single  0.930  0.020  1.080
 TBF  O   C'   single  1.456  0.020  1.456
 TBF  C'  C1   single  1.523  0.020  1.523
 TBF  C'  C2   single  1.519  0.020  1.519
 TBF  C'  C3   single  1.524  0.020  1.524
 TBF  C1  H11  single  0.970  0.020  1.090
 TBF  C1  H12  single  0.970  0.020  1.090
 TBF  C1  H13  single  0.970  0.020  1.090
 TBF  C2  H21  single  0.970  0.020  1.090
 TBF  C2  H22  single  0.970  0.020  1.090
 TBF  C2  H23  single  0.970  0.020  1.090
 TBF  C3  H31  single  0.970  0.020  1.090
 TBF  C3  H32  single  0.970  0.020  1.090
 TBF  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
 TBF  H    C   O    115.62  3.000
 TBF  H    C   O1   122.77  3.000
 TBF  O    C   O1   121.60  3.000
 TBF  C'   O   C    120.08  3.000
 TBF  C3   C'  C2   110.24  3.000
 TBF  C3   C'  C1   111.79  3.000
 TBF  C2   C'  C1   110.29  3.000
 TBF  C3   C'  O    109.91  3.000
 TBF  C2   C'  O    104.09  3.000
 TBF  C1   C'  O    110.25  3.000
 TBF  H13  C1  H12  106.85  3.000
 TBF  H13  C1  H11  108.19  3.000
 TBF  H12  C1  H11  107.58  3.000
 TBF  H13  C1  C'   113.06  3.000
 TBF  H12  C1  C'   109.69  3.000
 TBF  H11  C1  C'   111.24  3.000
 TBF  H23  C2  H22  107.91  3.000
 TBF  H23  C2  H21  108.19  3.000
 TBF  H22  C2  H21  107.73  3.000
 TBF  H23  C2  C'   111.41  3.000
 TBF  H22  C2  C'   109.95  3.000
 TBF  H21  C2  C'   111.51  3.000
 TBF  H33  C3  H32  107.75  3.000
 TBF  H33  C3  H31  108.25  3.000
 TBF  H32  C3  H31  107.08  3.000
 TBF  H33  C3  C'   111.17  3.000
 TBF  H32  C3  C'   109.62  3.000
 TBF  H31  C3  C'   112.76  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
 TBF  Var_01  C1   C'  O   C   60.87  30.0  3
 TBF  Var_02  H11  C1  C'  O   55.50  30.0  3
 TBF  Var_03  H21  C2  C'  O   59.97  30.0  3
 TBF  Var_04  H31  C3  C'  O   65.51  30.0  3
 TBF  Var_05  H    C   O   C'  -0.14  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
 TBF  plan-1  C   0.020
 TBF  plan-1  O1  0.020
 TBF  plan-1  O   0.020
 TBF  plan-1  H   0.020

