# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May 27 04:44:00 2020
#   Inital geometry file: a 44 line input string
#   Ligand name: (2S)-2-methylbutanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@H](C)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
 SMB  SMB  '(2S)-2-methylbutanoic acid'  ligand  17  7  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_SMB
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
 SMB  C1   C  CH3   0  -0.671   2.7191   0.2671   0.3298
 SMB  C2   C  CH2   0  -0.413   1.3238   0.7072  -0.0929
 SMB  C3   C  CH1   0  -0.366   0.2464  -0.3259   0.2344
 SMB  C4   C  CH3   0  -0.663   0.4107  -1.6238  -0.5667
 SMB  C5   C  C     0   0.559  -1.1355   0.2292  -0.0168
 SMB  O1   O  OH1   0  -0.597  -2.0753  -0.4541   0.6309
 SMB  O2   O  O     0  -0.444  -1.3901   1.1645  -0.7358
 SMB  H11  H  HCH3  0   0.220   2.7566   0.0320   1.3952
 SMB  H12  H  HCH3  0   0.225   3.0573  -0.6135  -0.2165
 SMB  H13  H  HCH3  0   0.235   3.4433   1.0600   0.1424
 SMB  H21  H  HCH2  0   0.232   1.0829   1.6474   0.4091
 SMB  H22  H  HCH2  0   0.223   1.3143   0.9201  -1.1646
 SMB  H3   H  HCH1  0   0.262   0.3119  -0.5764   1.2988
 SMB  H41  H  HCH3  0   0.231   0.3382  -1.4340  -1.6390
 SMB  H42  H  HCH3  0   0.247   1.3858  -2.0669  -0.3716
 SMB  H43  H  HCH3  0   0.245  -0.3420  -2.3647  -0.2997
 SMB  HO1  H  HOH1  0   0.477  -2.9505  -0.0999   0.4135

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
 SMB  C1  C2   single  1.523  0.020  1.523
 SMB  C1  H11  single  0.970  0.020  1.090
 SMB  C1  H12  single  0.970  0.020  1.090
 SMB  C1  H13  single  0.970  0.020  1.090
 SMB  C2  C3   single  1.528  0.020  1.528
 SMB  C2  H21  single  0.970  0.020  1.090
 SMB  C2  H22  single  0.970  0.020  1.090
 SMB  C3  C4   single  1.534  0.020  1.534
 SMB  C3  C5   single  1.510  0.020  1.510
 SMB  C3  H3   single  0.970  0.020  1.090
 SMB  C4  H41  single  0.970  0.020  1.090
 SMB  C4  H42  single  0.970  0.020  1.090
 SMB  C4  H43  single  0.970  0.020  1.090
 SMB  C5  O1   single  1.330  0.020  1.330
 SMB  C5  O2   double  1.207  0.020  1.207
 SMB  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
 SMB  H13  C1  H12  107.17  3.000
 SMB  H13  C1  H11  107.56  3.000
 SMB  H12  C1  H11  107.73  3.000
 SMB  H13  C1  C2   110.54  3.000
 SMB  H12  C1  C2   112.25  3.000
 SMB  H11  C1  C2   111.38  3.000
 SMB  H22  C2  H21  106.32  3.000
 SMB  H22  C2  C3   109.62  3.000
 SMB  H21  C2  C3   109.14  3.000
 SMB  H22  C2  C1   109.66  3.000
 SMB  H21  C2  C1   108.85  3.000
 SMB  C3   C2  C1   113.03  3.000
 SMB  H3   C3  C5   107.49  3.000
 SMB  H3   C3  C4   107.91  3.000
 SMB  C5   C3  C4   108.79  3.000
 SMB  H3   C3  C2   108.70  3.000
 SMB  C5   C3  C2   111.16  3.000
 SMB  C4   C3  C2   112.62  3.000
 SMB  H43  C4  H42  107.34  3.000
 SMB  H43  C4  H41  108.25  3.000
 SMB  H42  C4  H41  107.84  3.000
 SMB  H43  C4  C3   111.92  3.000
 SMB  H42  C4  C3   110.29  3.000
 SMB  H41  C4  C3   111.03  3.000
 SMB  O2   C5  O1   122.62  3.000
 SMB  O2   C5  C3   125.24  3.000
 SMB  O1   C5  C3   112.12  3.000
 SMB  HO1  O1  C5   109.95  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
 SMB  CONST_01  HO1  O1  C5  C3  180.00   0.0  0
 SMB  Var_01    H11  C1  C2  C3  -56.50  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
 SMB  chir_01  C3  C2  C4  C5  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
 SMB  plan-1  C3   0.020
 SMB  plan-1  C5   0.020
 SMB  plan-1  O1   0.020
 SMB  plan-1  O2   0.020
 SMB  plan-1  HO1  0.020

