# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 14:52:22 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  22  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 GRAND
;

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   0.402   0.4728   0.1677  -1.9313
 IPM  C2   C  CH1    0  -0.106   0.9497  -0.2965  -0.5389
 IPM  C3   C  CH1    0  -0.309   0.1033   0.3529   0.5734
 IPM  C4   C  C      0   0.399  -1.3897   0.0521   0.3235
 IPM  C5   C  CH1    0  -0.203   0.5577  -0.0518   1.9819
 IPM  C6   C  CH3    0  -0.669   2.0406   0.2273   2.2201
 IPM  C7   C  CH3    0  -0.663  -0.2655   0.6814   3.0398
 IPM  O1   O  OH1    0  -0.693   0.9296  -1.7011  -0.4805
 IPM  O2   O  OC    -1  -0.606   0.7188   1.3370  -2.2697
 IPM  O3   O  O      0  -0.620  -0.1187  -0.7074  -2.6052
 IPM  O4   O  O      0  -0.612  -1.8374  -1.0361   0.7407
 IPM  O5   O  OC    -1  -0.623  -2.0427   0.9144  -0.3023
 IPM  H2   H  HCH1   0   0.201   1.9875   0.0391  -0.4158
 IPM  H3   H  HCH1   0   0.183   0.2563   1.4347   0.4729
 IPM  H5   H  HCH1   0   0.204   0.3858  -1.1252   2.0971
 IPM  H61  H  HCH3   0   0.220   2.3140   0.0140   3.2556
 IPM  H62  H  HCH3   0   0.225   2.6906  -0.3767   1.5867
 IPM  H63  H  HCH3   0   0.206   2.2783   1.2777   2.0295
 IPM  H71  H  HCH3   0   0.203  -0.1384   1.7642   2.9503
 IPM  H72  H  HCH3   0   0.225  -1.3294   0.4634   2.9500
 IPM  H73  H  HCH3   0   0.215   0.0424   0.3982   4.0487
 IPM  HO1  H  HOH1   0   0.420   0.3325  -1.9312  -1.2124

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  1.543  0.020  1.543
 IPM  C1  O2   deloc   1.242  0.020  1.242
 IPM  C1  O3   deloc   1.253  0.020  1.253
 IPM  C2  C3   single  1.541  0.020  1.541
 IPM  C2  O1   single  1.406  0.020  1.406
 IPM  C2  H2   single  0.970  0.020  1.090
 IPM  C3  C4   single  1.543  0.020  1.543
 IPM  C3  C5   single  1.534  0.020  1.534
 IPM  C3  H3   single  0.970  0.020  1.090
 IPM  C4  O4   deloc   1.248  0.020  1.248
 IPM  C4  O5   deloc   1.250  0.020  1.250
 IPM  C5  C6   single  1.528  0.020  1.528
 IPM  C5  C7   single  1.528  0.020  1.528
 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

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   127.19  3.000
 IPM  O3   C1  C2   114.90  3.000
 IPM  O2   C1  C2   117.90  3.000
 IPM  H2   C2  O1   108.32  3.000
 IPM  H2   C2  C3   108.03  3.000
 IPM  O1   C2  C3   112.53  3.000
 IPM  H2   C2  C1   107.54  3.000
 IPM  O1   C2  C1   109.48  3.000
 IPM  C3   C2  C1   110.77  3.000
 IPM  H3   C3  C5   107.63  3.000
 IPM  H3   C3  C4   108.19  3.000
 IPM  C5   C3  C4   112.56  3.000
 IPM  H3   C3  C2   105.83  3.000
 IPM  C5   C3  C2   112.88  3.000
 IPM  C4   C3  C2   109.41  3.000
 IPM  O5   C4  O4   125.55  3.000
 IPM  O5   C4  C3   116.88  3.000
 IPM  O4   C4  C3   117.56  3.000
 IPM  H5   C5  C7   108.27  3.000
 IPM  H5   C5  C6   108.39  3.000
 IPM  C7   C5  C6   109.11  3.000
 IPM  H5   C5  C3   108.01  3.000
 IPM  C7   C5  C3   110.46  3.000
 IPM  C6   C5  C3   112.48  3.000
 IPM  H63  C6  H62  107.54  3.000
 IPM  H63  C6  H61  107.37  3.000
 IPM  H62  C6  H61  107.07  3.000
 IPM  H63  C6  C5   111.05  3.000
 IPM  H62  C6  C5   112.76  3.000
 IPM  H61  C6  C5   110.80  3.000
 IPM  H73  C7  H72  107.43  3.000
 IPM  H73  C7  H71  107.43  3.000
 IPM  H72  C7  H71  107.74  3.000
 IPM  H73  C7  C5   111.30  3.000
 IPM  H72  C7  C5   111.90  3.000
 IPM  H71  C7  C5   110.84  3.000
 IPM  HO1  O1  C2   102.36  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  Var_01  H61  C6  C5  C3  174.90  30.0  3
 IPM  Var_02  H71  C7  C5  C3  -60.88  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-2  C3  0.020
 IPM  plan-2  C4  0.020
 IPM  plan-2  O4  0.020
 IPM  plan-2  O5  0.020

