# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 20 08:21:39 2020
#   Inital geometry file: a 43 line input string
#   Ligand name: cyclohexane
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C1CCCCC1
#
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
 CHX  CHX  'cyclohexane              '  ligand  18  6  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_CHX
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
 CHX  C1   C  CH2   0  -0.428  -1.2646   0.2377   0.7481
 CHX  C2   C  CH2   0  -0.428  -1.2692  -0.2330  -0.7036
 CHX  C3   C  CH2   0  -0.429  -0.0061   0.2101  -1.4363
 CHX  C4   C  CH2   0  -0.428   1.2527  -0.2491  -0.7060
 CHX  C5   C  CH2   0  -0.428   1.2569   0.2229   0.7451
 CHX  C6   C  CH2   0  -0.429  -0.0056  -0.2225   1.4775
 CHX  H11  H  HCH2  0   0.206  -1.3190   1.3320   0.7742
 CHX  H12  H  HCH2  0   0.223  -2.1559  -0.1268   1.2654
 CHX  H21  H  HCH2  0   0.206  -1.3385  -1.3264  -0.7295
 CHX  H22  H  HCH2  0   0.223  -2.1564   0.1432  -1.2196
 CHX  H31  H  HCH2  0   0.223  -0.0095  -0.1690  -2.4613
 CHX  H32  H  HCH2  0   0.205   0.0007   1.3035  -1.5104
 CHX  H41  H  HCH2  0   0.206   1.3068  -1.3434  -0.7308
 CHX  H42  H  HCH2  0   0.222   2.1438   0.1148  -1.2245
 CHX  H51  H  HCH2  0   0.223   2.1452  -0.1506   1.2612
 CHX  H52  H  HCH2  0   0.205   1.3234   1.3166   0.7699
 CHX  H61  H  HCH2  0   0.223  -0.0021   0.1544   2.5034
 CHX  H62  H  HCH2  0   0.205  -0.0121  -1.3160   1.5488

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
 CHX  C1  C2   single  1.526  0.020  1.526
 CHX  C1  C6   single  1.526  0.020  1.526
 CHX  C1  H11  single  0.970  0.020  1.090
 CHX  C1  H12  single  0.970  0.020  1.090
 CHX  C2  C3   single  1.526  0.020  1.526
 CHX  C2  H21  single  0.970  0.020  1.090
 CHX  C2  H22  single  0.970  0.020  1.090
 CHX  C3  C4   single  1.526  0.020  1.526
 CHX  C3  H31  single  0.970  0.020  1.090
 CHX  C3  H32  single  0.970  0.020  1.090
 CHX  C4  C5   single  1.526  0.020  1.526
 CHX  C4  H41  single  0.970  0.020  1.090
 CHX  C4  H42  single  0.970  0.020  1.090
 CHX  C5  C6   single  1.526  0.020  1.526
 CHX  C5  H51  single  0.970  0.020  1.090
 CHX  C5  H52  single  0.970  0.020  1.090
 CHX  C6  H61  single  0.970  0.020  1.090
 CHX  C6  H62  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
 CHX  H12  C1  H11  106.33  3.000
 CHX  H12  C1  C6   110.24  3.000
 CHX  H11  C1  C6   109.31  3.000
 CHX  H12  C1  C2   110.18  3.000
 CHX  H11  C1  C2   109.30  3.000
 CHX  C6   C1  C2   111.36  3.000
 CHX  H22  C2  H21  106.31  3.000
 CHX  H22  C2  C3   110.20  3.000
 CHX  H21  C2  C3   109.31  3.000
 CHX  H22  C2  C1   110.21  3.000
 CHX  H21  C2  C1   109.29  3.000
 CHX  C3   C2  C1   111.39  3.000
 CHX  H32  C3  H31  106.42  3.000
 CHX  H32  C3  C4   109.12  3.000
 CHX  H31  C3  C4   110.31  3.000
 CHX  H32  C3  C2   109.11  3.000
 CHX  H31  C3  C2   110.30  3.000
 CHX  C4   C3  C2   111.45  3.000
 CHX  H42  C4  H41  106.35  3.000
 CHX  H42  C4  C5   110.23  3.000
 CHX  H41  C4  C5   109.28  3.000
 CHX  H42  C4  C3   110.19  3.000
 CHX  H41  C4  C3   109.29  3.000
 CHX  C5   C4  C3   111.36  3.000
 CHX  H52  C5  H51  106.32  3.000
 CHX  H52  C5  C6   109.30  3.000
 CHX  H51  C5  C6   110.24  3.000
 CHX  H52  C5  C4   109.29  3.000
 CHX  H51  C5  C4   110.22  3.000
 CHX  C6   C5  C4   111.34  3.000
 CHX  H62  C6  H61  106.44  3.000
 CHX  H62  C6  C5   109.11  3.000
 CHX  H61  C6  C5   110.31  3.000
 CHX  H62  C6  C1   109.09  3.000
 CHX  H61  C6  C1   110.33  3.000
 CHX  C5   C6  C1   111.42  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
 CHX  Var_01  C4  C3  C2  C1   54.91  30.0  1
 CHX  Var_02  C4  C5  C6  C1  -55.08  30.0  1
 CHX  Var_03  C5  C6  C1  C2   55.02  30.0  1
 CHX  Var_04  C5  C4  C3  C2  -54.96  30.0  1
 CHX  Var_05  C6  C1  C2  C3  -54.90  30.0  1
 CHX  Var_06  C6  C5  C4  C3   55.00  30.0  1

