# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 24 02:36:58 2022
#   Inital geometry file: a 76 line input string
#   Ligand name: trans-4-butylcyclohexane-1-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCC[C@H]1CC[C@@H](CC1)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
 V8G  V8G  'trans-4-butylcyclohexane-1-carboxylic acid'  ligand  32  13  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_V8G
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
 V8G  CAB  C  CH2    0  -0.428  -30.3530  10.0485  27.8969
 V8G  CAC  C  CH2    0  -0.437  -30.1491   9.3824  26.5417
 V8G  CAD  C  C      0   0.405  -31.8762  11.7955  29.0528
 V8G  CAE  C  CH1    0  -0.340  -31.1118  11.3742  27.7708
 V8G  CAF  C  CH1    0  -0.200  -31.4920   8.9469  25.9288
 V8G  CAG  C  CH2    0  -0.420  -31.4045   8.8265  24.4079
 V8G  CAH  C  CH2    0  -0.421  -30.3625   7.8234  23.9246
 V8G  CAI  C  CH2    0  -0.423  -30.3558   7.6156  22.4120
 V8G  CAJ  C  CH3    0  -0.664  -29.9176   8.8442  21.6241
 V8G  CAL  C  CH2    0  -0.447  -32.0596  11.3286  26.5533
 V8G  CAM  C  CH2    0  -0.440  -32.6086   9.9227  26.3493
 V8G  OAA  O  O      0  -0.598  -31.9737  10.9718  29.9850
 V8G  OAK  O  OC    -1  -0.622  -32.3436  12.9548  29.0443
 V8G  H1   H  HCH2   0   0.207  -30.9067   9.3670  28.5469
 V8G  H2   H  HCH2   0   0.209  -29.3906  10.2117  28.3894
 V8G  H3   H  HCH2   0   0.221  -29.4831   8.5218  26.6387
 V8G  H4   H  HCH2   0   0.201  -29.6425  10.0771  25.8604
 V8G  H5   H  HCH1   0   0.206  -30.3832  12.1709  27.5795
 V8G  H6   H  HCH1   0   0.206  -31.7390   7.9550  26.3268
 V8G  H7   H  HCH2   0   0.209  -31.1976   9.8183  23.9890
 V8G  H8   H  HCH2   0   0.208  -32.3844   8.5301  24.0162
 V8G  H9   H  HCH2   0   0.211  -30.5516   6.8626  24.4155
 V8G  H10  H  HCH2   0   0.213  -29.3626   8.1347  24.2435
 V8G  H11  H  HCH2   0   0.207  -31.3534   7.3056  22.0854
 V8G  H12  H  HCH2   0   0.217  -29.6878   6.7837  22.1722
 V8G  H13  H  HCH3   0   0.224  -29.8859   8.6372  20.5538
 V8G  H14  H  HCH3   0   0.220  -30.5928   9.6873  21.7732
 V8G  H15  H  HCH3   0   0.213  -28.9191   9.1666  21.9268
 V8G  H16  H  HCH2   0   0.211  -31.5239  11.6339  25.6487
 V8G  H17  H  HCH2   0   0.220  -32.8656  12.0536  26.6776
 V8G  H18  H  HCH2   0   0.216  -33.4054   9.9236  25.5996
 V8G  H19  H  HCH2   0   0.216  -33.0748   9.5842  27.2798

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
 V8G  CAI  CAJ  single  1.524  0.020  1.524
 V8G  CAI  CAH  single  1.527  0.020  1.527
 V8G  CAH  CAG  single  1.525  0.020  1.525
 V8G  CAG  CAF  single  1.528  0.020  1.528
 V8G  CAC  CAF  single  1.539  0.020  1.539
 V8G  CAC  CAB  single  1.524  0.020  1.524
 V8G  CAF  CAM  single  1.541  0.020  1.541
 V8G  CAM  CAL  single  1.523  0.020  1.523
 V8G  CAB  CAE  single  1.533  0.020  1.533
 V8G  CAL  CAE  single  1.544  0.020  1.544
 V8G  CAE  CAD  single  1.551  0.020  1.551
 V8G  CAD  OAA  deloc   1.248  0.020  1.248
 V8G  CAD  OAK  deloc   1.250  0.020  1.250
 V8G  CAB  H1   single  0.970  0.020  1.090
 V8G  CAB  H2   single  0.970  0.020  1.090
 V8G  CAC  H3   single  0.970  0.020  1.090
 V8G  CAC  H4   single  0.970  0.020  1.090
 V8G  CAE  H5   single  0.970  0.020  1.090
 V8G  CAF  H6   single  0.970  0.020  1.090
 V8G  CAG  H7   single  0.970  0.020  1.090
 V8G  CAG  H8   single  0.970  0.020  1.090
 V8G  CAH  H9   single  0.970  0.020  1.090
 V8G  CAH  H10  single  0.970  0.020  1.090
 V8G  CAI  H11  single  0.970  0.020  1.090
 V8G  CAI  H12  single  0.970  0.020  1.090
 V8G  CAJ  H13  single  0.970  0.020  1.090
 V8G  CAJ  H14  single  0.970  0.020  1.090
 V8G  CAJ  H15  single  0.970  0.020  1.090
 V8G  CAL  H16  single  0.970  0.020  1.090
 V8G  CAL  H17  single  0.970  0.020  1.090
 V8G  CAM  H18  single  0.970  0.020  1.090
 V8G  CAM  H19  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
 V8G  H2   CAB  H1   105.74  3.000
 V8G  H2   CAB  CAE  110.11  3.000
 V8G  H1   CAB  CAE  109.73  3.000
 V8G  H2   CAB  CAC  110.37  3.000
 V8G  H1   CAB  CAC  108.92  3.000
 V8G  CAE  CAB  CAC  111.79  3.000
 V8G  H4   CAC  H3   105.81  3.000
 V8G  H4   CAC  CAF  109.56  3.000
 V8G  H3   CAC  CAF  110.14  3.000
 V8G  H4   CAC  CAB  109.72  3.000
 V8G  H3   CAC  CAB  110.30  3.000
 V8G  CAF  CAC  CAB  111.17  3.000
 V8G  OAK  CAD  OAA  126.03  3.000
 V8G  OAK  CAD  CAE  115.50  3.000
 V8G  OAA  CAD  CAE  118.47  3.000
 V8G  H5   CAE  CAL  106.97  3.000
 V8G  H5   CAE  CAD  105.93  3.000
 V8G  CAL  CAE  CAD  110.94  3.000
 V8G  H5   CAE  CAB  108.29  3.000
 V8G  CAD  CAE  CAB  114.26  3.000
 V8G  CAL  CAE  CAB  110.08  3.000
 V8G  H6   CAF  CAM  108.09  3.000
 V8G  H6   CAF  CAG  107.62  3.000
 V8G  CAM  CAF  CAG  111.28  3.000
 V8G  H6   CAF  CAC  107.93  3.000
 V8G  CAM  CAF  CAC  110.14  3.000
 V8G  CAG  CAF  CAC  111.63  3.000
 V8G  H8   CAG  H7   106.07  3.000
 V8G  H8   CAG  CAH  108.65  3.000
 V8G  H7   CAG  CAH  110.18  3.000
 V8G  H8   CAG  CAF  109.01  3.000
 V8G  H7   CAG  CAF  108.65  3.000
 V8G  CAH  CAG  CAF  113.98  3.000
 V8G  H10  CAH  H9   106.05  3.000
 V8G  H10  CAH  CAI  108.86  3.000
 V8G  H9   CAH  CAI  108.99  3.000
 V8G  H10  CAH  CAG  110.17  3.000
 V8G  H9   CAH  CAG  108.48  3.000
 V8G  CAI  CAH  CAG  113.99  3.000
 V8G  H12  CAI  H11  106.02  3.000
 V8G  H12  CAI  CAJ  108.92  3.000
 V8G  H11  CAI  CAJ  109.64  3.000
 V8G  H12  CAI  CAH  108.87  3.000
 V8G  H11  CAI  CAH  109.28  3.000
 V8G  CAJ  CAI  CAH  113.81  3.000
 V8G  H15  CAJ  H14  107.46  3.000
 V8G  H15  CAJ  H13  107.55  3.000
 V8G  H14  CAJ  H13  107.39  3.000
 V8G  H15  CAJ  CAI  110.96  3.000
 V8G  H14  CAJ  CAI  112.00  3.000
 V8G  H13  CAJ  CAI  111.27  3.000
 V8G  H17  CAL  H16  105.68  3.000
 V8G  H17  CAL  CAM  111.25  3.000
 V8G  H16  CAL  CAM  108.85  3.000
 V8G  H17  CAL  CAE  110.13  3.000
 V8G  H16  CAL  CAE  110.06  3.000
 V8G  CAM  CAL  CAE  110.75  3.000
 V8G  H19  CAM  H18  105.82  3.000
 V8G  H19  CAM  CAL  108.97  3.000
 V8G  H18  CAM  CAL  110.71  3.000
 V8G  H19  CAM  CAF  110.16  3.000
 V8G  H18  CAM  CAF  109.95  3.000
 V8G  CAL  CAM  CAF  111.10  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
 V8G  Var_01  CAF  CAC  CAB  CAE  -65.87  30.0  1
 V8G  Var_02  CAF  CAM  CAL  CAE  -67.17  30.0  1
 V8G  Var_03  CAI  CAH  CAG  CAF  175.10  30.0  1
 V8G  Var_04  CAJ  CAI  CAH  CAG   66.44  30.0  1
 V8G  Var_05  H13  CAJ  CAI  CAH  177.51  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
 V8G  chir_01  CAE  CAB  CAL  CAD  negativ
 V8G  chir_02  CAF  CAG  CAC  CAM  negativ

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
 V8G  plan-1  CAD  0.020
 V8G  plan-1  CAE  0.020
 V8G  plan-1  OAA  0.020
 V8G  plan-1  OAK  0.020

