# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 02:03:09 2020
#   Inital geometry file: a 46 line input string
#   Ligand name: 2-methylpropyl hydrogen carbonate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)COC(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
 IBU  IBU  '2-methylpropyl hydrogen carbonate'  ligand  17  8  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_IBU
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
 IBU  C     C  C      0   0.546   1.7907  -0.0651  -0.0687
 IBU  OA2   O  O      0  -0.628   1.9350  -1.1813  -0.5838
 IBU  OA1   O  O2     0  -0.518   0.5034   0.3353   0.2553
 IBU  CB    C  CH2    0  -0.099  -0.5603  -0.5528  -0.0073
 IBU  CG    C  CH1    0  -0.280  -1.8757   0.1280   0.3447
 IBU  CD1   C  CH3    0  -0.650  -2.1149   1.3779  -0.4955
 IBU  CD2   C  CH3    0  -0.659  -3.0188  -0.8685   0.1775
 IBU  H1B   H  HCH2   0   0.184  -0.5820  -0.8523  -1.0626
 IBU  H2B   H  HCH2   0   0.194  -0.4591  -1.4717   0.5833
 IBU  HG    H  HCH1   0   0.216  -1.8361   0.4206   1.4004
 IBU  H1D1  H  HCH3   0   0.228  -1.3259   2.1172  -0.3603
 IBU  H2D1  H  HCH3   0   0.209  -2.1596   1.1280  -1.5589
 IBU  H3D1  H  HCH3   0   0.222  -3.0613   1.8516  -0.2291
 IBU  H1D2  H  HCH3   0   0.229  -3.9725  -0.4233   0.4634
 IBU  H2D2  H  HCH3   0   0.215  -3.1084  -1.1978  -0.8605
 IBU  H3D2  H  HCH3   0   0.225  -2.8715  -1.7563   0.7954
 IBU  O3    O  OC    -1  -0.632   2.6412   0.7869   0.2172

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
 IBU  C     OA2   deloc   1.238  0.020  1.238
 IBU  C     O3    deloc   1.237  0.020  1.237
 IBU  OA1   C     deloc   1.387  0.020  1.387
 IBU  OA1   CB    single  1.410  0.020  1.410
 IBU  CB    H2B   single  0.970  0.020  1.090
 IBU  CB    H1B   single  0.970  0.020  1.090
 IBU  CG    CB    single  1.522  0.020  1.522
 IBU  CG    CD1   single  1.525  0.020  1.525
 IBU  CG    CD2   single  1.526  0.020  1.526
 IBU  CD1   H3D1  single  0.970  0.020  1.090
 IBU  CD1   H2D1  single  0.970  0.020  1.090
 IBU  CD2   H3D2  single  0.970  0.020  1.090
 IBU  HG    CG    single  0.970  0.020  1.090
 IBU  H1D1  CD1   single  0.970  0.020  1.090
 IBU  H1D2  CD2   single  0.970  0.020  1.090
 IBU  H2D2  CD2   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
 IBU  O3    C    OA1   112.67  3.000
 IBU  OA1   C    OA2   117.77  3.000
 IBU  O3    C    OA2   129.57  3.000
 IBU  CB    OA1  C     118.35  3.000
 IBU  H2B   CB   H1B   106.92  3.000
 IBU  H1B   CB   CG    109.11  3.000
 IBU  H2B   CB   CG    109.26  3.000
 IBU  CG    CB   OA1   109.09  3.000
 IBU  H1B   CB   OA1   111.46  3.000
 IBU  H2B   CB   OA1   110.95  3.000
 IBU  HG    CG   CD2   107.87  3.000
 IBU  HG    CG   CD1   108.51  3.000
 IBU  CD2   CG   CD1   110.94  3.000
 IBU  HG    CG   CB    108.11  3.000
 IBU  CD2   CG   CB    109.26  3.000
 IBU  CD1   CG   CB    112.01  3.000
 IBU  H3D1  CD1  H2D1  107.53  3.000
 IBU  H2D1  CD1  H1D1  107.78  3.000
 IBU  H3D1  CD1  H1D1  107.65  3.000
 IBU  H1D1  CD1  CG    111.97  3.000
 IBU  H2D1  CD1  CG    110.79  3.000
 IBU  H3D1  CD1  CG    110.94  3.000
 IBU  H3D2  CD2  H2D2  107.68  3.000
 IBU  H2D2  CD2  H1D2  107.48  3.000
 IBU  H3D2  CD2  H1D2  107.55  3.000
 IBU  H2D2  CD2  CG    111.25  3.000
 IBU  H1D2  CD2  CG    111.09  3.000
 IBU  H3D2  CD2  CG    111.60  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
 IBU  CONST_01  CB    OA1  C    OA2     0.00   0.0  0
 IBU  CONST_02  O3    C    OA1  CB    180.00   0.0  0
 IBU  Var_01    CG    CB   OA1  C    -176.46  30.0  3
 IBU  Var_02    CD1   CG   CB   OA1    61.53  30.0  1
 IBU  Var_03    H3D1  CD1  CG   CB   -179.99  30.0  3
 IBU  Var_04    H3D2  CD2  CG   CB     57.56  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
 IBU  plan-1  C    0.020
 IBU  plan-1  OA2  0.020
 IBU  plan-1  OA1  0.020
 IBU  plan-1  CB   0.020
 IBU  plan-1  O3   0.020

