# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 03:32:54 2020
#   Inital geometry file: a 52 line input string
#   Ligand name: (3R)-3,5-dihydroxy-3-methylpentanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@](O)(CCO)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
 MEV  MEV  (3R)-3,5-dihydroxy-3-methylpentanoate  ligand  21  10  .  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_MEV
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
 MEV  C8   C  CH2    0  -0.143  -2.7794   0.1804  -0.0217
 MEV  O8   O  OH1    0  -0.679  -3.8870  -0.6960   0.0765
 MEV  C2   C  CH2    0  -0.458  -1.5138  -0.6572  -0.0538
 MEV  C3   C  CT     0   0.221  -0.1979   0.1461  -0.0326
 MEV  O7   O  OH1    0  -0.680  -0.1552   0.9612   1.1307
 MEV  C4   C  CH2    0  -0.603   0.9561  -0.8621  -0.0420
 MEV  C5   C  C      0   0.417   2.4175  -0.3740   0.0483
 MEV  O3   O  O      0  -0.593   2.6660   0.8449   0.0823
 MEV  O4   O  OC    -1  -0.634   3.2629  -1.2950   0.0783
 MEV  C6   C  CH3    0  -0.684  -0.1272   1.0872  -1.2303
 MEV  H81  H  HCH2   0   0.189  -2.7431   0.8703   0.8292
 MEV  H82  H  HCH2   0   0.191  -2.8493   0.7945  -0.9279
 MEV  HX2  H  HOH1   0   0.450  -4.6862  -0.1623   0.0909
 MEV  H21  H  HCH2   0   0.219  -1.5271  -1.2947  -0.9436
 MEV  H22  H  HCH2   0   0.220  -1.5238  -1.3334   0.8101
 MEV  HX   H  HOH1   0   0.435  -0.1333   0.3815   1.8991
 MEV  H41  H  HCH2   0   0.225   0.8017  -1.5670   0.7859
 MEV  H42  H  HCH2   0   0.227   0.8698  -1.4792  -0.9433
 MEV  H61  H  HCH3   0   0.246   0.8212   1.6180  -1.2443
 MEV  H62  H  HCH3   0   0.213  -0.2157   0.5213  -2.1590
 MEV  H63  H  HCH3   0   0.221  -0.9318   1.8237  -1.2154

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
 MEV  C8  O8   single  1.416  0.020  1.416
 MEV  C8  C2   single  1.518  0.020  1.518
 MEV  C8  H81  single  0.970  0.020  1.090
 MEV  C8  H82  single  0.970  0.020  1.090
 MEV  O8  HX2  single  0.850  0.020  0.980
 MEV  C2  C3   single  1.542  0.020  1.542
 MEV  C2  H21  single  0.970  0.020  1.090
 MEV  C2  H22  single  0.970  0.020  1.090
 MEV  C3  O7   single  1.421  0.020  1.421
 MEV  C3  C4   single  1.532  0.020  1.532
 MEV  C3  C6   single  1.525  0.020  1.525
 MEV  O7  HX   single  0.850  0.020  0.980
 MEV  C4  C5   single  1.543  0.020  1.543
 MEV  C4  H41  single  0.970  0.020  1.090
 MEV  C4  H42  single  0.970  0.020  1.090
 MEV  C5  O3   deloc   1.244  0.020  1.244
 MEV  C5  O4   deloc   1.251  0.020  1.251
 MEV  C6  H61  single  0.970  0.020  1.090
 MEV  C6  H62  single  0.970  0.020  1.090
 MEV  C6  H63  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
 MEV  H82  C8  H81  106.93  3.000
 MEV  H82  C8  C2   110.16  3.000
 MEV  H81  C8  C2   109.64  3.000
 MEV  H82  C8  O8   110.72  3.000
 MEV  H81  C8  O8   111.21  3.000
 MEV  C2   C8  O8   108.19  3.000
 MEV  HX2  O8  C8   107.93  3.000
 MEV  H22  C2  H21  106.32  3.000
 MEV  H22  C2  C3   108.55  3.000
 MEV  H21  C2  C3   108.97  3.000
 MEV  H22  C2  C8   108.41  3.000
 MEV  H21  C2  C8   109.17  3.000
 MEV  C3   C2  C8   115.07  3.000
 MEV  C6   C3  C4   111.49  3.000
 MEV  C6   C3  O7   106.71  3.000
 MEV  C4   C3  O7   111.08  3.000
 MEV  C6   C3  C2   110.51  3.000
 MEV  C4   C3  C2   107.45  3.000
 MEV  O7   C3  C2   109.62  3.000
 MEV  HX   O7  C3   107.98  3.000
 MEV  H42  C4  H41  104.33  3.000
 MEV  H42  C4  C5   107.51  3.000
 MEV  H41  C4  C5   106.98  3.000
 MEV  H42  C4  C3   108.44  3.000
 MEV  H41  C4  C3   108.16  3.000
 MEV  C5   C4  C3   120.31  3.000
 MEV  O4   C5  O3   125.85  3.000
 MEV  O4   C5  C4   114.12  3.000
 MEV  O3   C5  C4   120.03  3.000
 MEV  H63  C6  H62  107.57  3.000
 MEV  H63  C6  H61  108.30  3.000
 MEV  H62  C6  H61  108.24  3.000
 MEV  H63  C6  C3   111.82  3.000
 MEV  H62  C6  C3   110.16  3.000
 MEV  H61  C6  C3   110.61  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
 MEV  Var_01  C3  C2  C8  O8  -174.78  30.0  3
 MEV  Var_02  O3  C5  C4  C3    -2.50  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
 MEV  chir_01  C3  O7  C4  C6  positiv

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
 MEV  plan-1  C4  0.020
 MEV  plan-1  C5  0.020
 MEV  plan-1  O3  0.020
 MEV  plan-1  O4  0.020

