# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 06:04:50 2021
#   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  33  13  .  2022-03-29  2022-11-18
;
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  -0.435  -30.1383  11.3935  27.0397
 V8G  CAC  C  CH2   0  -0.443  -30.3405  11.1050  25.5592
 V8G  CAD  C  C     0   0.545  -31.3313  10.9589  29.2246
 V8G  CAE  C  CH1   0  -0.354  -31.4815  11.3685  27.7809
 V8G  CAF  C  CH1   0  -0.216  -30.8116   9.6621  25.3308
 V8G  CAG  C  CH2   0  -0.440  -31.4437   9.5351  23.9404
 V8G  CAH  C  CH2   0  -0.430  -31.7112   8.1125  23.4407
 V8G  CAI  C  CH2   0  -0.420  -30.5504   7.4332  22.7154
 V8G  CAJ  C  CH3   0  -0.670  -29.2667   7.2689  23.5193
 V8G  CAL  C  CH2   0  -0.461  -32.4845  10.4139  27.0851
 V8G  CAM  C  CH2   0  -0.443  -31.7787   9.2235  26.4521
 V8G  OAA  O  O     0  -0.445  -30.4695  10.2376  29.6662
 V8G  OAK  O  OH1   0  -0.597  -32.3048  11.4551  29.9848
 V8G  H1   H  HCH2  0   0.229  -29.4575  10.6489  27.4581
 V8G  H2   H  HCH2  0   0.241  -29.6596  12.3637  27.1852
 V8G  H3   H  HCH2  0   0.234  -29.4146  11.2822  25.0071
 V8G  H4   H  HCH2  0   0.213  -31.0736  11.8087  25.1466
 V8G  H5   H  HCH1  0   0.273  -31.9167  12.3706  27.7690
 V8G  H6   H  HCH1  0   0.232  -29.9307   9.0179  25.3806
 V8G  H7   H  HCH2  0   0.217  -30.8141  10.0565  23.2101
 V8G  H8   H  HCH2  0   0.217  -32.3870  10.0932  23.9601
 V8G  H9   H  HCH2  0   0.222  -32.5539   8.1448  22.7446
 V8G  H10  H  HCH2  0   0.213  -32.0430   7.4792  24.2704
 V8G  H11  H  HCH2  0   0.210  -30.3301   7.9884  21.7981
 V8G  H12  H  HCH2  0   0.216  -30.8877   6.4445  22.3913
 V8G  H13  H  HCH3  0   0.228  -28.5451   6.6597  22.9728
 V8G  H14  H  HCH3  0   0.220  -28.7870   8.2256  23.7279
 V8G  H15  H  HCH3  0   0.214  -29.4557   6.7761  24.4753
 V8G  H16  H  HCH2  0   0.244  -33.0159  10.9741  26.3116
 V8G  H17  H  HCH2  0   0.248  -33.2541  10.0793  27.7839
 V8G  H18  H  HCH2  0   0.234  -32.5287   8.5350  26.0556
 V8G  H19  H  HCH2  0   0.228  -31.2427   8.6625  27.2221
 V8G  H20  H  HOH1  0   0.476  -32.2129  11.1279  30.8921

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  1.523  0.020  1.523
 V8G  CAI  CAH  single  1.528  0.020  1.528
 V8G  CAH  CAG  single  1.531  0.020  1.531
 V8G  CAG  CAF  single  1.533  0.020  1.533
 V8G  CAC  CAF  single  1.535  0.020  1.535
 V8G  CAC  CAB  single  1.522  0.020  1.522
 V8G  CAF  CAM  single  1.544  0.020  1.544
 V8G  CAM  CAL  single  1.522  0.020  1.522
 V8G  CAB  CAE  single  1.534  0.020  1.534
 V8G  CAL  CAE  single  1.550  0.020  1.550
 V8G  CAE  CAD  single  1.508  0.020  1.508
 V8G  CAD  OAA  double  1.207  0.020  1.207
 V8G  CAD  OAK  single  1.331  0.020  1.331
 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
 V8G  OAK  H20  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
 V8G  H2   CAB  H1   106.35  3.000
 V8G  H2   CAB  CAE  109.51  3.000
 V8G  H1   CAB  CAE  110.45  3.000
 V8G  H2   CAB  CAC  110.88  3.000
 V8G  H1   CAB  CAC  109.04  3.000
 V8G  CAE  CAB  CAC  110.52  3.000
 V8G  H4   CAC  H3   105.80  3.000
 V8G  H4   CAC  CAF  110.00  3.000
 V8G  H3   CAC  CAF  109.72  3.000
 V8G  H4   CAC  CAB  109.46  3.000
 V8G  H3   CAC  CAB  110.38  3.000
 V8G  CAF  CAC  CAB  111.33  3.000
 V8G  OAK  CAD  OAA  122.40  3.000
 V8G  OAK  CAD  CAE  111.88  3.000
 V8G  OAA  CAD  CAE  125.69  3.000
 V8G  H5   CAE  CAL  107.60  3.000
 V8G  H5   CAE  CAD  107.41  3.000
 V8G  CAL  CAE  CAD  109.08  3.000
 V8G  H5   CAE  CAB  109.18  3.000
 V8G  CAD  CAE  CAB  112.31  3.000
 V8G  CAL  CAE  CAB  111.08  3.000
 V8G  H6   CAF  CAM  107.72  3.000
 V8G  H6   CAF  CAG  108.97  3.000
 V8G  CAM  CAF  CAG  112.14  3.000
 V8G  H6   CAF  CAC  107.47  3.000
 V8G  CAM  CAF  CAC  110.56  3.000
 V8G  CAG  CAF  CAC  109.85  3.000
 V8G  H8   CAG  H7   105.31  3.000
 V8G  H8   CAG  CAH  109.18  3.000
 V8G  H7   CAG  CAH  108.95  3.000
 V8G  H8   CAG  CAF  107.25  3.000
 V8G  H7   CAG  CAF  109.15  3.000
 V8G  CAH  CAG  CAF  116.43  3.000
 V8G  H10  CAH  H9   105.42  3.000
 V8G  H10  CAH  CAI  109.43  3.000
 V8G  H9   CAH  CAI  107.24  3.000
 V8G  H10  CAH  CAG  110.05  3.000
 V8G  H9   CAH  CAG  108.36  3.000
 V8G  CAI  CAH  CAG  115.79  3.000
 V8G  H12  CAI  H11  105.80  3.000
 V8G  H12  CAI  CAJ  108.58  3.000
 V8G  H11  CAI  CAJ  109.11  3.000
 V8G  H12  CAI  CAH  107.95  3.000
 V8G  H11  CAI  CAH  108.97  3.000
 V8G  CAJ  CAI  CAH  115.95  3.000
 V8G  H15  CAJ  H14  107.74  3.000
 V8G  H15  CAJ  H13  107.52  3.000
 V8G  H14  CAJ  H13  107.14  3.000
 V8G  H15  CAJ  CAI  111.40  3.000
 V8G  H14  CAJ  CAI  112.15  3.000
 V8G  H13  CAJ  CAI  110.68  3.000
 V8G  H17  CAL  H16  105.50  3.000
 V8G  H17  CAL  CAM  110.69  3.000
 V8G  H16  CAL  CAM  109.39  3.000
 V8G  H17  CAL  CAE  110.95  3.000
 V8G  H16  CAL  CAE  108.46  3.000
 V8G  CAM  CAL  CAE  111.62  3.000
 V8G  H19  CAM  H18  105.60  3.000
 V8G  H19  CAM  CAL  109.63  3.000
 V8G  H18  CAM  CAL  109.00  3.000
 V8G  H19  CAM  CAF  110.49  3.000
 V8G  H18  CAM  CAF  110.21  3.000
 V8G  CAL  CAM  CAF  111.73  3.000
 V8G  H20  OAK  CAD  109.86  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  CONST_01  H20  OAK  CAD  CAE  180.00   0.0  0
 V8G  Var_01    CAF  CAC  CAB  CAE  -67.09  30.0  1
 V8G  Var_02    CAF  CAM  CAL  CAE  -63.10  30.0  1
 V8G  Var_03    CAI  CAH  CAG  CAF  -87.19  30.0  1
 V8G  Var_04    CAJ  CAI  CAH  CAG   59.61  30.0  1
 V8G  Var_05    H13  CAJ  CAI  CAH  172.38  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
 V8G  plan-1  H20  0.020

