# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 15:20:00 2020
#   Inital geometry file: a 50 line input string
#   Ligand name: 3,3-dimethylbutanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)CC(O)=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
 DTG  DTG  '3,3-dimethylbutanoic acid'  ligand  19  8  .  2021-08-08  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_DTG
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
 DTG  CA   C  CH2    0  -0.480   1.1648   0.6563  -2.4162
 DTG  CB   C  CT     0  -0.102  -0.2777   0.1598  -2.1882
 DTG  CG1  C  CH3    0  -0.631  -0.6550   0.4515  -0.7334
 DTG  CG2  C  CH3    0  -0.630  -0.3783  -1.3468  -2.4321
 DTG  CG3  C  CH3    0  -0.627  -1.2626   0.8914  -3.1012
 DTG  C    C  C      0   0.390   1.7165   0.3993  -3.8269
 DTG  O    O  O      0  -0.619   1.4452   1.2443  -4.7073
 DTG  OXT  O  OC    -1  -0.622   2.3856  -0.6423  -3.9968
 DTG  HA1  H  HCH2   0   0.194   1.8079   0.1694  -1.6756
 DTG  HA2  H  HCH2   0   0.197   1.1875   1.7311  -2.2033
 DTG  H11  H  HCH3   0   0.216  -0.6070   1.5221  -0.5206
 DTG  H12  H  HCH3   0   0.216   0.0171  -0.0560  -0.0375
 DTG  H13  H  HCH3   0   0.217  -1.6718   0.1159  -0.5164
 DTG  H21  H  HCH3   0   0.209  -1.3883  -1.7053  -2.2178
 DTG  H22  H  HCH3   0   0.222  -0.1463  -1.6075  -3.4649
 DTG  H23  H  HCH3   0   0.212   0.3119  -1.8987  -1.7903
 DTG  H31  H  HCH3   0   0.210  -1.1992   1.9727  -2.9596
 DTG  H32  H  HCH3   0   0.222  -1.0720   0.6862  -4.1538
 DTG  H33  H  HCH3   0   0.206  -2.2886   0.5878  -2.8802

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
 DTG  CA   CB   single  1.542  0.020  1.542
 DTG  CA   C    single  1.536  0.020  1.536
 DTG  CA   HA1  single  0.970  0.020  1.090
 DTG  CA   HA2  single  0.970  0.020  1.090
 DTG  CB   CG1  single  1.531  0.020  1.531
 DTG  CB   CG2  single  1.529  0.020  1.529
 DTG  CB   CG3  single  1.529  0.020  1.529
 DTG  CG1  H11  single  0.970  0.020  1.090
 DTG  CG1  H12  single  0.970  0.020  1.090
 DTG  CG1  H13  single  0.970  0.020  1.090
 DTG  CG2  H21  single  0.970  0.020  1.090
 DTG  CG2  H22  single  0.970  0.020  1.090
 DTG  CG2  H23  single  0.970  0.020  1.090
 DTG  CG3  H31  single  0.970  0.020  1.090
 DTG  CG3  H32  single  0.970  0.020  1.090
 DTG  CG3  H33  single  0.970  0.020  1.090
 DTG  C    O    deloc   1.250  0.020  1.250
 DTG  C    OXT  deloc   1.250  0.020  1.250

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
 DTG  HA2  CA   HA1  107.01  3.000
 DTG  HA2  CA   C    109.57  3.000
 DTG  HA1  CA   C    109.61  3.000
 DTG  HA2  CA   CB   107.84  3.000
 DTG  HA1  CA   CB   107.83  3.000
 DTG  C    CA   CB   114.69  3.000
 DTG  CG3  CB   CG2  109.49  3.000
 DTG  CG3  CB   CG1  108.51  3.000
 DTG  CG2  CB   CG1  108.84  3.000
 DTG  CG3  CB   CA   111.10  3.000
 DTG  CG2  CB   CA   110.80  3.000
 DTG  CG1  CB   CA   108.03  3.000
 DTG  H13  CG1  H12  107.66  3.000
 DTG  H13  CG1  H11  107.64  3.000
 DTG  H12  CG1  H11  107.70  3.000
 DTG  H13  CG1  CB   111.08  3.000
 DTG  H12  CG1  CB   111.42  3.000
 DTG  H11  CG1  CB   111.16  3.000
 DTG  H23  CG2  H22  107.54  3.000
 DTG  H23  CG2  H21  107.64  3.000
 DTG  H22  CG2  H21  107.70  3.000
 DTG  H23  CG2  CB   111.25  3.000
 DTG  H22  CG2  CB   111.87  3.000
 DTG  H21  CG2  CB   110.65  3.000
 DTG  H33  CG3  H32  107.91  3.000
 DTG  H33  CG3  H31  107.65  3.000
 DTG  H32  CG3  H31  107.55  3.000
 DTG  H33  CG3  CB   110.55  3.000
 DTG  H32  CG3  CB   111.97  3.000
 DTG  H31  CG3  CB   111.03  3.000
 DTG  OXT  C    O    125.72  3.000
 DTG  OXT  C    CA   117.17  3.000
 DTG  O    C    CA   117.11  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
 DTG  Var_01  O    C    CA  CB    84.93  30.0  3
 DTG  Var_02  C    CA   CB  CG1  178.27  30.0  3
 DTG  Var_03  H11  CG1  CB  CA    60.29  30.0  3
 DTG  Var_04  H21  CG2  CB  CA   176.95  30.0  3
 DTG  Var_05  H31  CG3  CB  CA   -56.32  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
 DTG  plan-1  CA   0.020
 DTG  plan-1  C    0.020
 DTG  plan-1  O    0.020
 DTG  plan-1  OXT  0.020

