# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 04:14:55 2020
#   Inital geometry file: a 50 line input string
#   Ligand name: 4-methylpentanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)CCC(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
 4MV  4MV  '4-methylpentanoic acid   '  ligand  20  8  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_4MV
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
 4MV  CA    C  CH2   0  -0.588   0.4889   0.2316  -0.5956
 4MV  CB    C  CH2   0  -0.400  -0.4617  -0.0243   0.5632
 4MV  CG    C  CH1   0  -0.234   0.1313   0.3333   1.9271
 4MV  CD1   C  CH3   0  -0.650  -0.9330   0.1975   3.0115
 4MV  CD2   C  CH3   0  -0.659   1.3541  -0.5128   2.2680
 4MV  C     C  C     0   0.553  -0.1283  -0.0031  -1.9462
 4MV  O     O  O     0  -0.446  -1.2235  -0.4681  -2.1435
 4MV  OXT   O  OH1   0  -0.599   0.6901   0.3571  -2.9323
 4MV  HA1   H  HCH2  0   0.271   0.8675   1.2578  -0.5634
 4MV  HA2   H  HCH2  0   0.280   1.3755  -0.4072  -0.5329
 4MV  HB1   H  HCH2  0   0.220  -0.7698  -1.0745   0.5699
 4MV  HB2   H  HCH2  0   0.229  -1.3726   0.5621   0.4136
 4MV  HG    H  HCH1  0   0.214   0.4437   1.3841   1.8922
 4MV  HD11  H  HCH3  0   0.225  -0.5485   0.5019   3.9861
 4MV  HD12  H  HCH3  0   0.224  -1.8060   0.8144   2.7906
 4MV  HD13  H  HCH3  0   0.213  -1.2726  -0.8372   3.0990
 4MV  HD21  H  HCH3  0   0.213   1.0978  -1.5751   2.2894
 4MV  HD22  H  HCH3  0   0.229   2.1627  -0.3818   1.5477
 4MV  HD23  H  HCH3  0   0.228   1.7514  -0.2490   3.2497
 4MV  HXT   H  HOH1  0   0.478   0.2695   0.1870  -3.7882

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
 4MV  CA   CB    single  1.521  0.020  1.521
 4MV  CA   C     single  1.503  0.020  1.503
 4MV  CA   HA1   single  0.970  0.020  1.090
 4MV  CA   HA2   single  0.970  0.020  1.090
 4MV  CB   CG    single  1.530  0.020  1.530
 4MV  CB   HB1   single  0.970  0.020  1.090
 4MV  CB   HB2   single  0.970  0.020  1.090
 4MV  CG   CD1   single  1.526  0.020  1.526
 4MV  CG   CD2   single  1.526  0.020  1.526
 4MV  CG   HG    single  0.970  0.020  1.090
 4MV  CD1  HD11  single  0.970  0.020  1.090
 4MV  CD1  HD12  single  0.970  0.020  1.090
 4MV  CD1  HD13  single  0.970  0.020  1.090
 4MV  CD2  HD21  single  0.970  0.020  1.090
 4MV  CD2  HD22  single  0.970  0.020  1.090
 4MV  CD2  HD23  single  0.970  0.020  1.090
 4MV  C    O     double  1.206  0.020  1.206
 4MV  C    OXT   single  1.331  0.020  1.331
 4MV  OXT  HXT   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
 4MV  HA2   CA   HA1   105.39  3.000
 4MV  HA2   CA   C     107.04  3.000
 4MV  HA1   CA   C     108.35  3.000
 4MV  HA2   CA   CB    111.38  3.000
 4MV  HA1   CA   CB    110.59  3.000
 4MV  C     CA   CB    113.68  3.000
 4MV  HB2   CB   HB1   106.31  3.000
 4MV  HB2   CB   CG    108.63  3.000
 4MV  HB1   CB   CG    109.15  3.000
 4MV  HB2   CB   CA    109.05  3.000
 4MV  HB1   CB   CA    110.01  3.000
 4MV  CG    CB   CA    113.44  3.000
 4MV  HG    CG   CD2   108.07  3.000
 4MV  HG    CG   CD1   107.85  3.000
 4MV  CD2   CG   CD1   110.55  3.000
 4MV  HG    CG   CB    107.82  3.000
 4MV  CD2   CG   CB    112.35  3.000
 4MV  CD1   CG   CB    110.03  3.000
 4MV  HD13  CD1  HD12  107.63  3.000
 4MV  HD13  CD1  HD11  107.59  3.000
 4MV  HD12  CD1  HD11  107.76  3.000
 4MV  HD13  CD1  CG    110.98  3.000
 4MV  HD12  CD1  CG    111.33  3.000
 4MV  HD11  CD1  CG    111.36  3.000
 4MV  HD23  CD2  HD22  107.16  3.000
 4MV  HD23  CD2  HD21  107.62  3.000
 4MV  HD22  CD2  HD21  107.67  3.000
 4MV  HD23  CD2  CG    111.02  3.000
 4MV  HD22  CD2  CG    112.34  3.000
 4MV  HD21  CD2  CG    110.82  3.000
 4MV  OXT   C    O     122.78  3.000
 4MV  OXT   C    CA    111.77  3.000
 4MV  O     C    CA    125.45  3.000
 4MV  HXT   OXT  C     109.88  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
 4MV  CONST_01  HXT   OXT  C   CA   180.00   0.0  0
 4MV  Var_01    CD1   CG   CB  CA   173.64  30.0  3
 4MV  Var_02    O     C    CA  CB    -6.71  30.0  3
 4MV  Var_03    C     CA   CB  CG  -174.93  30.0  1
 4MV  Var_04    HD11  CD1  CG  CB  -176.79  30.0  3
 4MV  Var_05    HD21  CD2  CG  CB   -59.72  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
 4MV  plan-1  CA   0.020
 4MV  plan-1  C    0.020
 4MV  plan-1  O    0.020
 4MV  plan-1  OXT  0.020
 4MV  plan-1  HXT  0.020

