# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 22:03:24 2020
#   Inital geometry file: a 55 line input string
#   Ligand name: 3-hydroxy-3-methylpentanedioic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(O)(CC(O)=O)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
 MAH  MAH  '3-hydroxy-3-methylpentanedioic acid'  ligand  19  11  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_MAH
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
 MAH  C1   C  C      0   0.414   0.2932  -0.0605  -2.6510
 MAH  C2   C  CH2    0  -0.594   0.8956   0.0214  -1.2326
 MAH  C3   C  CT     0   0.249  -0.0172   0.0083   0.0039
 MAH  C4   C  CH2    0  -0.599   0.8954   0.0190   1.2403
 MAH  C5   C  C      0   0.414   0.2958  -0.0629   2.6603
 MAH  C6   C  CH3    0  -0.686  -0.9455   1.2166   0.0046
 MAH  O1   O  OC    -1  -0.638   1.1443  -0.0732  -3.5687
 MAH  O2   O  O      0  -0.594  -0.9409  -0.1081  -2.8063
 MAH  O3   O  O      0  -0.594  -0.9379  -0.1120   2.8181
 MAH  O4   O  OC    -1  -0.637   1.1490  -0.0741   3.5757
 MAH  O7   O  OH1    0  -0.684  -0.8298  -1.1557   0.0018
 MAH  H21  H  HCH2   0   0.217   1.5242   0.9186  -1.1948
 MAH  H22  H  HCH2   0   0.217   1.6060  -0.8117  -1.1432
 MAH  H41  H  HCH2   0   0.217   1.6057  -0.8143   1.1493
 MAH  H42  H  HCH2   0   0.218   1.5240   0.9160   1.2024
 MAH  H61  H  HCH3   0   0.199  -0.3563   2.1360   0.0068
 MAH  H62  H  HCH3   0   0.228  -1.5714   1.2219  -0.8845
 MAH  H63  H  HCH3   0   0.228  -1.5754   1.2188   0.8909
 MAH  HO7  H  HOH1   0   0.427  -0.2453  -1.9191   0.0445

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
 MAH  C1  C2   single  1.543  0.020  1.543
 MAH  C1  O1   deloc   1.252  0.020  1.252
 MAH  C1  O2   deloc   1.245  0.020  1.245
 MAH  C2  C3   single  1.537  0.020  1.537
 MAH  C2  H21  single  0.970  0.020  1.090
 MAH  C2  H22  single  0.970  0.020  1.090
 MAH  C3  C4   single  1.537  0.020  1.537
 MAH  C3  C6   single  1.524  0.020  1.524
 MAH  C3  O7   single  1.420  0.020  1.420
 MAH  C4  C5   single  1.544  0.020  1.544
 MAH  C4  H41  single  0.970  0.020  1.090
 MAH  C4  H42  single  0.970  0.020  1.090
 MAH  C5  O3   deloc   1.245  0.020  1.245
 MAH  C5  O4   deloc   1.251  0.020  1.251
 MAH  C6  H61  single  0.970  0.020  1.090
 MAH  C6  H62  single  0.970  0.020  1.090
 MAH  C6  H63  single  0.970  0.020  1.090
 MAH  O7  HO7  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
 MAH  O2   C1  O1   125.61  3.000
 MAH  O2   C1  C2   120.24  3.000
 MAH  O1   C1  C2   114.14  3.000
 MAH  H22  C2  H21  104.30  3.000
 MAH  H22  C2  C3   108.19  3.000
 MAH  H21  C2  C3   108.65  3.000
 MAH  H22  C2  C1   106.68  3.000
 MAH  H21  C2  C1   107.39  3.000
 MAH  C3   C2  C1   120.48  3.000
 MAH  O7   C3  C6   107.55  3.000
 MAH  O7   C3  C4   110.29  3.000
 MAH  C6   C3  C4   110.85  3.000
 MAH  O7   C3  C2   110.23  3.000
 MAH  C6   C3  C2   110.82  3.000
 MAH  C4   C3  C2   107.13  3.000
 MAH  H42  C4  H41  104.31  3.000
 MAH  H42  C4  C5   107.34  3.000
 MAH  H41  C4  C5   106.68  3.000
 MAH  H42  C4  C3   108.57  3.000
 MAH  H41  C4  C3   108.18  3.000
 MAH  C5   C4  C3   120.61  3.000
 MAH  O4   C5  O3   125.63  3.000
 MAH  O4   C5  C4   114.12  3.000
 MAH  O3   C5  C4   120.25  3.000
 MAH  H63  C6  H62  109.46  3.000
 MAH  H63  C6  H61  108.02  3.000
 MAH  H62  C6  H61  107.95  3.000
 MAH  H63  C6  C3   110.79  3.000
 MAH  H62  C6  C3   110.74  3.000
 MAH  H61  C6  C3   109.81  3.000
 MAH  HO7  O7  C3   107.62  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
 MAH  Var_01  C4   C3  C2  C1   176.75  30.0  3
 MAH  Var_02  C5   C4  C3  C2  -176.86  30.0  3
 MAH  Var_03  O1   C1  C2  C3  -178.37  30.0  2
 MAH  Var_04  O3   C5  C4  C3    -1.42  30.0  3
 MAH  Var_05  H61  C6  C3  C2   -59.49  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
 MAH  plan-1  C1  0.020
 MAH  plan-1  C2  0.020
 MAH  plan-1  O1  0.020
 MAH  plan-1  O2  0.020
 MAH  plan-2  C4  0.020
 MAH  plan-2  C5  0.020
 MAH  plan-2  O3  0.020
 MAH  plan-2  O4  0.020

