# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 10:21:02 2022
#   Inital geometry file: a 44 line input string
#   Ligand name: 3-methylbutanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(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
 IVA  IVA  '3-methylbutanoic acid    '  ligand  16  7  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_IVA
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
 IVA  CA    C  CH2    0  -0.550  23.9222  10.1639  -13.5421
 IVA  CB    C  CH1    0  -0.215  24.1927  10.4191  -12.0631
 IVA  CG1   C  CH3    0  -0.646  24.1222   9.1193  -11.2666
 IVA  CG2   C  CH3    0  -0.650  23.2233  11.4451  -11.4844
 IVA  C     C  C      0   0.403  24.1991  11.3343  -14.5096
 IVA  O     O  O      0  -0.620  23.5987  11.2965  -15.6038
 IVA  OXT   O  OC    -1  -0.607  25.0274  12.1955  -14.1483
 IVA  HA1   H  HCH2   0   0.218  24.5468   9.3243  -13.8755
 IVA  HA2   H  HCH2   0   0.195  22.8891   9.8218  -13.6718
 IVA  HB    H  HCH1   0   0.199  25.2073  10.8179  -11.9692
 IVA  HG11  H  HCH3   0   0.216  24.3508   9.2842  -10.2114
 IVA  HG12  H  HCH3   0   0.205  23.1231   8.6791  -11.3208
 IVA  HG13  H  HCH3   0   0.216  24.8293   8.3788  -11.6459
 IVA  HG21  H  HCH3   0   0.213  23.4345  11.6434  -10.4314
 IVA  HG22  H  HCH3   0   0.221  23.2795  12.3940  -12.0175
 IVA  HG23  H  HCH3   0   0.202  22.1931  11.0845  -11.5494

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
 IVA  CA   CB    single  1.525  0.020  1.525
 IVA  CA   C     single  1.544  0.020  1.544
 IVA  CA   HA1   single  0.970  0.020  1.090
 IVA  CA   HA2   single  0.970  0.020  1.090
 IVA  CB   CG1   single  1.526  0.020  1.526
 IVA  CB   CG2   single  1.526  0.020  1.526
 IVA  CB   HB    single  0.970  0.020  1.090
 IVA  CG1  HG11  single  0.970  0.020  1.090
 IVA  CG1  HG12  single  0.970  0.020  1.090
 IVA  CG1  HG13  single  0.970  0.020  1.090
 IVA  CG2  HG21  single  0.970  0.020  1.090
 IVA  CG2  HG22  single  0.970  0.020  1.090
 IVA  CG2  HG23  single  0.970  0.020  1.090
 IVA  C    O     deloc   1.249  0.020  1.249
 IVA  C    OXT   deloc   1.248  0.020  1.248

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
 IVA  HA2   CA   HA1   105.17  3.000
 IVA  HA2   CA   C     109.37  3.000
 IVA  HA1   CA   C     106.70  3.000
 IVA  HA2   CA   CB    109.52  3.000
 IVA  HA1   CA   CB    108.75  3.000
 IVA  C     CA   CB    116.69  3.000
 IVA  HB    CB   CG2   108.15  3.000
 IVA  HB    CB   CG1   107.97  3.000
 IVA  CG2   CB   CG1   110.21  3.000
 IVA  HB    CB   CA    107.98  3.000
 IVA  CG2   CB   CA    111.57  3.000
 IVA  CG1   CB   CA    110.82  3.000
 IVA  HG13  CG1  HG12  107.55  3.000
 IVA  HG13  CG1  HG11  107.61  3.000
 IVA  HG12  CG1  HG11  107.46  3.000
 IVA  HG13  CG1  CB    111.49  3.000
 IVA  HG12  CG1  CB    111.06  3.000
 IVA  HG11  CG1  CB    111.47  3.000
 IVA  HG23  CG2  HG22  107.85  3.000
 IVA  HG23  CG2  HG21  107.42  3.000
 IVA  HG22  CG2  HG21  107.68  3.000
 IVA  HG23  CG2  CB    110.75  3.000
 IVA  HG22  CG2  CB    111.54  3.000
 IVA  HG21  CG2  CB    111.41  3.000
 IVA  OXT   C    O     126.41  3.000
 IVA  OXT   C    CA    117.43  3.000
 IVA  O     C    CA    116.11  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
 IVA  Var_01  O     C    CA  CB   -157.75  30.0  3
 IVA  Var_02  C     CA   CB  CG1  -169.69  30.0  2
 IVA  Var_03  HG11  CG1  CB  CA    177.90  30.0  3
 IVA  Var_04  HG21  CG2  CB  CA   -178.65  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
 IVA  plan-1  CA   0.020
 IVA  plan-1  C    0.020
 IVA  plan-1  O    0.020
 IVA  plan-1  OXT  0.020

