# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 07:32:35 2020
#   Inital geometry file: a 61 line input string
#   Ligand name: 1-ethyl-1-methyl-cyclohexane
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC1(C)CCCCC1
#
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
 E8N  E8N  1-ethyl-1-methyl-cyclohexane  ligand  27  9  .  2022-07-24  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_E8N
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
 E8N  CAC  C  CH2   0  -0.438   1.9219   1.0294  -0.0389
 E8N  CAB  C  CH3   0  -0.662  -0.6889   0.3539  -1.6261
 E8N  CAA  C  CH3   0  -0.676  -2.9984  -0.4827   0.2594
 E8N  CAD  C  CH2   0  -0.393  -1.8658   0.4835   0.5857
 E8N  CAF  C  CH2   0  -0.399   0.4801   1.2766   0.3962
 E8N  CAE  C  CH2   0  -0.427   2.3850  -0.3670   0.3595
 E8N  CAH  C  CH2   0  -0.433   1.4395  -1.4317  -0.1843
 E8N  CAG  C  CH2   0  -0.411   0.0010  -1.1763   0.2581
 E8N  CAI  C  CT    0  -0.072  -0.5195   0.2218  -0.1110
 E8N  H1   H  HCH2  0   0.210   2.0175   1.1507  -1.1226
 E8N  H2   H  HCH2  0   0.225   2.5721   1.7866   0.4071
 E8N  H3   H  HCH3  0   0.219  -1.1090   1.3297  -1.8825
 E8N  H4   H  HCH3  0   0.228   0.2569   0.2578  -2.1604
 E8N  H5   H  HCH3  0   0.224  -1.3573  -0.4110  -2.0260
 E8N  H6   H  HCH3  0   0.228  -3.9090  -0.1893   0.7836
 E8N  H7   H  HCH3  0   0.219  -3.2319  -0.4997  -0.8058
 E8N  H8   H  HCH3  0   0.220  -2.7672  -1.5040   0.5636
 E8N  H9   H  HCH2  0   0.211  -2.1893   1.5018   0.3406
 E8N  H10  H  HCH2  0   0.211  -1.6989   0.4742   1.6685
 E8N  H11  H  HCH2  0   0.208   0.4447   1.2896   1.4924
 E8N  H12  H  HCH2  0   0.217   0.1540   2.2700   0.0701
 E8N  H13  H  HCH2  0   0.223   3.4045  -0.5463   0.0080
 E8N  H14  H  HCH2  0   0.204   2.4161  -0.4388   1.4527
 E8N  H15  H  HCH2  0   0.210   1.5005  -1.4531  -1.2772
 E8N  H16  H  HCH2  0   0.224   1.7539  -2.4224   0.1544
 E8N  H17  H  HCH2  0   0.222  -0.6526  -1.9442  -0.1658
 E8N  H18  H  HCH2  0   0.208  -0.0549  -1.2917   1.3478

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
 E8N  CAA  CAD  single  1.524  0.020  1.524
 E8N  CAF  CAC  single  1.526  0.020  1.526
 E8N  CAF  CAI  single  1.539  0.020  1.539
 E8N  CAD  CAI  single  1.538  0.020  1.538
 E8N  CAC  CAE  single  1.524  0.020  1.524
 E8N  CAI  CAB  single  1.530  0.020  1.530
 E8N  CAI  CAG  single  1.537  0.020  1.537
 E8N  CAE  CAH  single  1.524  0.020  1.524
 E8N  CAG  CAH  single  1.526  0.020  1.526
 E8N  CAC  H1   single  0.970  0.020  1.090
 E8N  CAC  H2   single  0.970  0.020  1.090
 E8N  CAB  H3   single  0.970  0.020  1.090
 E8N  CAB  H4   single  0.970  0.020  1.090
 E8N  CAB  H5   single  0.970  0.020  1.090
 E8N  CAA  H6   single  0.970  0.020  1.090
 E8N  CAA  H7   single  0.970  0.020  1.090
 E8N  CAA  H8   single  0.970  0.020  1.090
 E8N  CAD  H9   single  0.970  0.020  1.090
 E8N  CAD  H10  single  0.970  0.020  1.090
 E8N  CAF  H11  single  0.970  0.020  1.090
 E8N  CAF  H12  single  0.970  0.020  1.090
 E8N  CAE  H13  single  0.970  0.020  1.090
 E8N  CAE  H14  single  0.970  0.020  1.090
 E8N  CAH  H15  single  0.970  0.020  1.090
 E8N  CAH  H16  single  0.970  0.020  1.090
 E8N  CAG  H17  single  0.970  0.020  1.090
 E8N  CAG  H18  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
 E8N  H2   CAC  H1   105.97  3.000
 E8N  H2   CAC  CAE  110.32  3.000
 E8N  H1   CAC  CAE  109.49  3.000
 E8N  H2   CAC  CAF  109.48  3.000
 E8N  H1   CAC  CAF  110.29  3.000
 E8N  CAE  CAC  CAF  111.16  3.000
 E8N  H5   CAB  H4   106.85  3.000
 E8N  H5   CAB  H3   107.72  3.000
 E8N  H4   CAB  H3   107.28  3.000
 E8N  H5   CAB  CAI  111.72  3.000
 E8N  H4   CAB  CAI  112.43  3.000
 E8N  H3   CAB  CAI  110.60  3.000
 E8N  H8   CAA  H7   107.65  3.000
 E8N  H8   CAA  H6   107.14  3.000
 E8N  H7   CAA  H6   107.15  3.000
 E8N  H8   CAA  CAD  112.11  3.000
 E8N  H7   CAA  CAD  112.22  3.000
 E8N  H6   CAA  CAD  110.30  3.000
 E8N  H10  CAD  H9   105.89  3.000
 E8N  H10  CAD  CAI  108.23  3.000
 E8N  H9   CAD  CAI  108.36  3.000
 E8N  H10  CAD  CAA  108.63  3.000
 E8N  H9   CAD  CAA  108.76  3.000
 E8N  CAI  CAD  CAA  116.46  3.000
 E8N  H12  CAF  H11  106.09  3.000
 E8N  H12  CAF  CAI  109.28  3.000
 E8N  H11  CAF  CAI  108.45  3.000
 E8N  H12  CAF  CAC  110.08  3.000
 E8N  H11  CAF  CAC  108.50  3.000
 E8N  CAI  CAF  CAC  114.12  3.000
 E8N  H14  CAE  H13  106.47  3.000
 E8N  H14  CAE  CAH  109.12  3.000
 E8N  H13  CAE  CAH  110.44  3.000
 E8N  H14  CAE  CAC  109.23  3.000
 E8N  H13  CAE  CAC  110.46  3.000
 E8N  CAH  CAE  CAC  110.99  3.000
 E8N  H16  CAH  H15  105.99  3.000
 E8N  H16  CAH  CAG  109.45  3.000
 E8N  H15  CAH  CAG  110.19  3.000
 E8N  H16  CAH  CAE  110.12  3.000
 E8N  H15  CAH  CAE  109.58  3.000
 E8N  CAG  CAH  CAE  111.37  3.000
 E8N  H18  CAG  H17  106.29  3.000
 E8N  H18  CAG  CAI  108.48  3.000
 E8N  H17  CAG  CAI  110.07  3.000
 E8N  H18  CAG  CAH  108.55  3.000
 E8N  H17  CAG  CAH  109.47  3.000
 E8N  CAI  CAG  CAH  113.69  3.000
 E8N  CAG  CAI  CAF  108.93  3.000
 E8N  CAG  CAI  CAD  110.02  3.000
 E8N  CAF  CAI  CAD  107.61  3.000
 E8N  CAG  CAI  CAB  110.72  3.000
 E8N  CAD  CAI  CAB  109.69  3.000
 E8N  CAF  CAI  CAB  109.82  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
 E8N  Var_01  CAG  CAH  CAE  CAC   -55.34  30.0  1
 E8N  Var_02  CAH  CAE  CAC  CAF    54.91  30.0  1
 E8N  Var_03  CAI  CAF  CAC  CAE   -54.70  30.0  1
 E8N  Var_04  CAI  CAG  CAH  CAE    55.25  30.0  1
 E8N  Var_05  H6   CAA  CAD  CAI  -178.44  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
 E8N  chir_01  CAI  CAF  CAB  CAG  negativ

