# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 31 14:34:00 2020
#   Inital geometry file: a 77 line input string
#   Ligand name: (3R,5R)-3-ethyl-2,5-dimethylheptane
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@@H](C)C[C@@H](CC)C(C)C
#
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
 3MV  3MV  (3R,5R)-3-ethyl-2,5-dimethylheptane  ligand  35  11  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_3MV
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
 3MV  CAA  C  CH3   0  -0.670   4.0244  -1.0749   0.0305
 3MV  CAF  C  CH2   0  -0.405   2.7646  -0.5892  -0.6734
 3MV  CAI  C  CH1   0  -0.228   1.6274  -0.1645   0.2578
 3MV  CAC  C  CH3   0  -0.659   2.0559   0.9495   1.2083
 3MV  CAH  C  CH2   0  -0.429   0.4096   0.2626  -0.5698
 3MV  CAK  C  CH1   0  -0.177  -0.8983   0.4247   0.2331
 3MV  CAG  C  CH2   0  -0.451  -1.4812   1.8332   0.0572
 3MV  CAB  C  CH3   0  -0.671  -2.0063   2.1411  -1.3389
 3MV  CAJ  C  CH1   0  -0.231  -1.9074  -0.6970  -0.0747
 3MV  CAE  C  CH3   0  -0.653  -1.3413  -2.0708   0.2787
 3MV  CAD  C  CH3   0  -0.664  -3.2344  -0.4961   0.6537
 3MV  H1   H  HCH3  0   0.226   4.7402  -1.4781  -0.6871
 3MV  H2   H  HCH3  0   0.220   4.5274  -0.2742   0.5731
 3MV  H3   H  HCH3  0   0.214   3.7972  -1.8671   0.7472
 3MV  H4   H  HCH2  0   0.204   3.0140   0.2491  -1.3337
 3MV  H5   H  HCH2  0   0.214   2.3925  -1.3855  -1.3253
 3MV  H6   H  HCH1  0   0.210   1.3442  -1.0384   0.8587
 3MV  H7   H  HCH3  0   0.209   2.4307   1.8100   0.6475
 3MV  H8   H  HCH3  0   0.227   1.2224   1.2955   1.8224
 3MV  H9   H  HCH3  0   0.227   2.8442   0.6279   1.8898
 3MV  H10  H  HCH2  0   0.216   0.6652   1.2070  -1.0643
 3MV  H11  H  HCH2  0   0.219   0.2656  -0.4568  -1.3823
 3MV  H12  H  HCH1  0   0.208  -0.6566   0.3288   1.3009
 3MV  H13  H  HCH2  0   0.221  -2.2733   2.0055   0.7901
 3MV  H14  H  HCH2  0   0.222  -0.6926   2.5502   0.3063
 3MV  H15  H  HCH3  0   0.227  -2.3434   3.1762  -1.4080
 3MV  H16  H  HCH3  0   0.221  -1.2376   1.9983  -2.1003
 3MV  H17  H  HCH3  0   0.219  -2.8525   1.5066  -1.6073
 3MV  H18  H  HCH1  0   0.209  -2.1092  -0.6884  -1.1529
 3MV  H19  H  HCH3  0   0.209  -1.1177  -2.1388   1.3468
 3MV  H20  H  HCH3  0   0.224  -2.0616  -2.8571   0.0443
 3MV  H21  H  HCH3  0   0.227  -0.4240  -2.3022  -0.2645
 3MV  H22  H  HCH3  0   0.227  -3.7588   0.4010   0.3232
 3MV  H23  H  HCH3  0   0.224  -3.9020  -1.3429   0.4847
 3MV  H24  H  HCH3  0   0.212  -3.0806  -0.4114   1.7327

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
 3MV  CAD  CAJ  single  1.527  0.020  1.527
 3MV  CAG  CAK  single  1.535  0.020  1.535
 3MV  CAG  CAB  single  1.523  0.020  1.523
 3MV  CAH  CAI  single  1.533  0.020  1.533
 3MV  CAH  CAK  single  1.543  0.020  1.543
 3MV  CAJ  CAK  single  1.540  0.020  1.540
 3MV  CAJ  CAE  single  1.527  0.020  1.527
 3MV  CAF  CAI  single  1.530  0.020  1.530
 3MV  CAF  CAA  single  1.523  0.020  1.523
 3MV  CAI  CAC  single  1.526  0.020  1.526
 3MV  CAA  H1   single  0.970  0.020  1.090
 3MV  CAA  H2   single  0.970  0.020  1.090
 3MV  CAA  H3   single  0.970  0.020  1.090
 3MV  CAF  H4   single  0.970  0.020  1.090
 3MV  CAF  H5   single  0.970  0.020  1.090
 3MV  CAI  H6   single  0.970  0.020  1.090
 3MV  CAC  H7   single  0.970  0.020  1.090
 3MV  CAC  H8   single  0.970  0.020  1.090
 3MV  CAC  H9   single  0.970  0.020  1.090
 3MV  CAH  H10  single  0.970  0.020  1.090
 3MV  CAH  H11  single  0.970  0.020  1.090
 3MV  CAK  H12  single  0.970  0.020  1.090
 3MV  CAG  H13  single  0.970  0.020  1.090
 3MV  CAG  H14  single  0.970  0.020  1.090
 3MV  CAB  H15  single  0.970  0.020  1.090
 3MV  CAB  H16  single  0.970  0.020  1.090
 3MV  CAB  H17  single  0.970  0.020  1.090
 3MV  CAJ  H18  single  0.970  0.020  1.090
 3MV  CAE  H19  single  0.970  0.020  1.090
 3MV  CAE  H20  single  0.970  0.020  1.090
 3MV  CAE  H21  single  0.970  0.020  1.090
 3MV  CAD  H22  single  0.970  0.020  1.090
 3MV  CAD  H23  single  0.970  0.020  1.090
 3MV  CAD  H24  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
 3MV  H3   CAA  H2   107.59  3.000
 3MV  H3   CAA  H1   107.46  3.000
 3MV  H2   CAA  H1   107.22  3.000
 3MV  H3   CAA  CAF  111.26  3.000
 3MV  H2   CAA  CAF  112.18  3.000
 3MV  H1   CAA  CAF  110.90  3.000
 3MV  H5   CAF  H4   105.96  3.000
 3MV  H5   CAF  CAI  108.17  3.000
 3MV  H4   CAF  CAI  108.88  3.000
 3MV  H5   CAF  CAA  108.94  3.000
 3MV  H4   CAF  CAA  109.53  3.000
 3MV  CAI  CAF  CAA  114.97  3.000
 3MV  H6   CAI  CAH  108.20  3.000
 3MV  H6   CAI  CAC  108.22  3.000
 3MV  CAH  CAI  CAC  110.85  3.000
 3MV  H6   CAI  CAF  107.69  3.000
 3MV  CAC  CAI  CAF  111.91  3.000
 3MV  CAH  CAI  CAF  109.83  3.000
 3MV  H9   CAC  H8   107.09  3.000
 3MV  H9   CAC  H7   107.74  3.000
 3MV  H8   CAC  H7   107.51  3.000
 3MV  H9   CAC  CAI  112.15  3.000
 3MV  H8   CAC  CAI  111.56  3.000
 3MV  H7   CAC  CAI  110.57  3.000
 3MV  H11  CAH  H10  105.19  3.000
 3MV  H11  CAH  CAK  110.10  3.000
 3MV  H10  CAH  CAK  109.99  3.000
 3MV  H11  CAH  CAI  108.79  3.000
 3MV  H10  CAH  CAI  107.35  3.000
 3MV  CAK  CAH  CAI  114.94  3.000
 3MV  H12  CAK  CAJ  105.95  3.000
 3MV  H12  CAK  CAG  105.96  3.000
 3MV  CAJ  CAK  CAG  113.38  3.000
 3MV  H12  CAK  CAH  108.05  3.000
 3MV  CAJ  CAK  CAH  112.02  3.000
 3MV  CAG  CAK  CAH  111.02  3.000
 3MV  H14  CAG  H13  105.45  3.000
 3MV  H14  CAG  CAB  108.94  3.000
 3MV  H13  CAG  CAB  109.45  3.000
 3MV  H14  CAG  CAK  107.55  3.000
 3MV  H13  CAG  CAK  110.07  3.000
 3MV  CAB  CAG  CAK  114.93  3.000
 3MV  H17  CAB  H16  107.37  3.000
 3MV  H17  CAB  H15  107.25  3.000
 3MV  H16  CAB  H15  107.32  3.000
 3MV  H17  CAB  CAG  112.04  3.000
 3MV  H16  CAB  CAG  111.73  3.000
 3MV  H15  CAB  CAG  110.88  3.000
 3MV  H18  CAJ  CAD  107.93  3.000
 3MV  H18  CAJ  CAE  107.62  3.000
 3MV  CAD  CAJ  CAE  109.27  3.000
 3MV  H18  CAJ  CAK  108.14  3.000
 3MV  CAE  CAJ  CAK  111.48  3.000
 3MV  CAD  CAJ  CAK  112.23  3.000
 3MV  H21  CAE  H20  107.16  3.000
 3MV  H21  CAE  H19  107.53  3.000
 3MV  H20  CAE  H19  107.45  3.000
 3MV  H21  CAE  CAJ  112.78  3.000
 3MV  H20  CAE  CAJ  110.71  3.000
 3MV  H19  CAE  CAJ  110.96  3.000
 3MV  H24  CAD  H23  107.39  3.000
 3MV  H24  CAD  H22  107.64  3.000
 3MV  H23  CAD  H22  107.29  3.000
 3MV  H24  CAD  CAJ  111.03  3.000
 3MV  H23  CAD  CAJ  110.83  3.000
 3MV  H22  CAD  CAJ  112.44  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
 3MV  Var_01  H1   CAA  CAF  CAI   172.78  30.0  3
 3MV  Var_02  H15  CAB  CAG  CAK  -176.26  30.0  3
 3MV  Var_03  H22  CAD  CAJ  CAK    64.53  30.0  3
 3MV  Var_04  H19  CAE  CAJ  CAK    61.48  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
 3MV  chir_01  CAI  CAH  CAF  CAC  negativ
 3MV  chir_02  CAK  CAJ  CAH  CAG  negativ

