# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 12:23:12 2020
#   Inital geometry file: a 61 line input string
#   Ligand name: (2R,3S)-2-hydroxy-3-(1-methylethyl)butanedioic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[C@@H]([C@@H](O)C(O)=O)C(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
 IPM  IPM  '(2R,3S)-2-hydroxy-3-(1-methylethyl)butanedioic acid'  ligand  24  12  .  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_IPM
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
 IPM  C1   C  C     0   0.507   0.5749  -0.0000  -2.0044
 IPM  C2   C  CH1   0  -0.083   1.0182  -0.3692  -0.5925
 IPM  C3   C  CH1   0  -0.379   0.1238   0.3208   0.4643
 IPM  C4   C  C     0   0.545  -1.3215  -0.0291   0.1979
 IPM  C5   C  CH1   0  -0.224   0.5091  -0.0785   1.9074
 IPM  C6   C  CH3   0  -0.672   1.9670   0.2693   2.1921
 IPM  C7   C  CH3   0  -0.663  -0.3955   0.6103   2.9269
 IPM  O1   O  OH1   0  -0.650   1.1088  -1.7493  -0.4462
 IPM  O2   O  OH1   0  -0.588   0.6395   1.3079  -2.2078
 IPM  O3   O  O     0  -0.426   0.2089  -0.7956  -2.8290
 IPM  O4   O  O     0  -0.444  -1.7003  -1.1601  -0.0109
 IPM  O5   O  OH1   0  -0.575  -2.1305   1.0151   0.2097
 IPM  H2   H  HCH1  0   0.301   2.0289   0.0315  -0.4699
 IPM  H3   H  HCH1  0   0.285   0.2563   1.4018   0.3702
 IPM  H5   H  HCH1  0   0.239   0.3838  -1.1596   2.0116
 IPM  H61  H  HCH3  0   0.242   2.2045   0.0611   3.2358
 IPM  H62  H  HCH3  0   0.239   2.6650  -0.3070   1.5855
 IPM  H63  H  HCH3  0   0.224   2.1589   1.3296   2.0136
 IPM  H71  H  HCH3  0   0.225  -0.3277   1.6970   2.8429
 IPM  H72  H  HCH3  0   0.236  -1.4445   0.3314   2.8233
 IPM  H73  H  HCH3  0   0.240  -0.0947   0.3361   3.9382
 IPM  HO1  H  HOH1  0   0.449   0.2154  -2.1149  -0.4489
 IPM  HO2  H  HOH1  0   0.488   0.3427   1.5273  -3.1043
 IPM  HO5  H  HOH1  0   0.484  -3.0468   0.7338   0.0583

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
 IPM  C1  C2   single  1.525  0.020  1.525
 IPM  C1  O2   single  1.325  0.020  1.325
 IPM  C1  O3   double  1.203  0.020  1.203
 IPM  C2  C3   single  1.547  0.020  1.547
 IPM  C2  O1   single  1.391  0.020  1.391
 IPM  C2  H2   single  0.970  0.020  1.090
 IPM  C3  C4   single  1.511  0.020  1.511
 IPM  C3  C5   single  1.546  0.020  1.546
 IPM  C3  H3   single  0.970  0.020  1.090
 IPM  C4  O4   double  1.211  0.020  1.211
 IPM  C4  O5   single  1.321  0.020  1.321
 IPM  C5  C6   single  1.526  0.020  1.526
 IPM  C5  C7   single  1.527  0.020  1.527
 IPM  C5  H5   single  0.970  0.020  1.090
 IPM  C6  H61  single  0.970  0.020  1.090
 IPM  C6  H62  single  0.970  0.020  1.090
 IPM  C6  H63  single  0.970  0.020  1.090
 IPM  C7  H71  single  0.970  0.020  1.090
 IPM  C7  H72  single  0.970  0.020  1.090
 IPM  C7  H73  single  0.970  0.020  1.090
 IPM  O1  HO1  single  0.850  0.020  0.980
 IPM  O2  HO2  single  0.850  0.020  0.980
 IPM  O5  HO5  single  0.850  0.020  0.980

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
 IPM  O3   C1  O2   124.22  3.000
 IPM  O3   C1  C2   124.26  3.000
 IPM  O2   C1  C2   111.52  3.000
 IPM  H2   C2  O1   106.94  3.000
 IPM  H2   C2  C3   107.11  3.000
 IPM  O1   C2  C3   114.11  3.000
 IPM  H2   C2  C1   106.47  3.000
 IPM  O1   C2  C1   110.89  3.000
 IPM  C3   C2  C1   110.88  3.000
 IPM  H3   C3  C5   107.80  3.000
 IPM  H3   C3  C4   109.26  3.000
 IPM  C5   C3  C4   110.07  3.000
 IPM  H3   C3  C2   108.19  3.000
 IPM  C5   C3  C2   112.23  3.000
 IPM  C4   C3  C2   109.23  3.000
 IPM  O5   C4  O4   123.24  3.000
 IPM  O5   C4  C3   113.66  3.000
 IPM  O4   C4  C3   123.10  3.000
 IPM  H5   C5  C7   108.33  3.000
 IPM  H5   C5  C6   108.49  3.000
 IPM  C7   C5  C6   109.79  3.000
 IPM  H5   C5  C3   108.41  3.000
 IPM  C7   C5  C3   111.04  3.000
 IPM  C6   C5  C3   110.70  3.000
 IPM  H63  C6  H62  108.05  3.000
 IPM  H63  C6  H61  107.67  3.000
 IPM  H62  C6  H61  107.00  3.000
 IPM  H63  C6  C5   111.02  3.000
 IPM  H62  C6  C5   112.81  3.000
 IPM  H61  C6  C5   110.08  3.000
 IPM  H73  C7  H72  106.81  3.000
 IPM  H73  C7  H71  107.73  3.000
 IPM  H72  C7  H71  107.88  3.000
 IPM  H73  C7  C5   110.02  3.000
 IPM  H72  C7  C5   113.02  3.000
 IPM  H71  C7  C5   111.15  3.000
 IPM  HO1  O1  C2   108.37  3.000
 IPM  HO2  O2  C1   110.50  3.000
 IPM  HO5  O5  C4   110.35  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
 IPM  CONST_01  HO2  O2  C1  C2  180.00   0.0  0
 IPM  CONST_02  HO5  O5  C4  C3  180.00   0.0  0
 IPM  Var_01    H61  C6  C5  C3  175.27  30.0  3
 IPM  Var_02    H71  C7  C5  C3  -59.42  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 IPM  chir_01  C2  C1  C3  O1  negativ
 IPM  chir_02  C3  C2  C4  C5  negativ

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
 IPM  plan-1  C1   0.020
 IPM  plan-1  C2   0.020
 IPM  plan-1  O2   0.020
 IPM  plan-1  O3   0.020
 IPM  plan-1  HO2  0.020
 IPM  plan-2  C3   0.020
 IPM  plan-2  C4   0.020
 IPM  plan-2  O4   0.020
 IPM  plan-2  O5   0.020
 IPM  plan-2  HO5  0.020

