# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 23:07:36 2020
#   Inital geometry file: a 57 line input string
#   Ligand name: 5-methylcyclohexane-1,1,3,3-tetrol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1CC(O)(O)CC(O)(O)C1
#
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
 E4T  E4T  5-methylcyclohexane-1,1,3,3-tetrol  ligand  25  11  .  2021-08-08  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_E4T
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
 E4T  CAA  C  CH3   0  -0.652  -0.0120   3.1028  -0.0082
 E4T  CAG  C  CH2   0  -0.449  -1.2581   0.9480  -0.3088
 E4T  CAH  C  CH2   0  -0.449   1.2472   0.9535  -0.2933
 E4T  CAI  C  CH1   0  -0.253  -0.0105   1.6053   0.2745
 E4T  CAJ  C  CH2   0  -0.617   0.0018  -1.2014  -0.5954
 E4T  CAK  C  CT    0   0.482  -1.2941  -0.5586  -0.0858
 E4T  CAL  C  CT    0   0.481   1.2882  -0.5532  -0.0704
 E4T  OAC  O  OH1   0  -0.675  -2.3903  -1.0492  -0.8188
 E4T  OAD  O  OH1   0  -0.675   2.3964  -1.0381  -0.7885
 E4T  OAE  O  OH1   0  -0.663  -1.4865  -0.7663   1.2865
 E4T  OAF  O  OH1   0  -0.663   1.4635  -0.7602   1.3047
 E4T  H1   H  HCH3  0   0.228  -0.8971   3.5843   0.4113
 E4T  H2   H  HCH3  0   0.228   0.8660   3.5878   0.4220
 E4T  H3   H  HCH3  0   0.214  -0.0061   3.3002  -1.0827
 E4T  H5   H  HCH2  0   0.226  -1.2939   1.1380  -1.3869
 E4T  H6   H  HCH2  0   0.226   1.2950   1.1436  -1.3709
 E4T  H7   H  HCH2  0   0.242   2.1398   1.4093   0.1468
 E4T  H8   H  HCH1  0   0.230  -0.0173   1.4649   1.3588
 E4T  H9   H  HCH2  0   0.257   0.0024  -2.2790  -0.3740
 E4T  H10  H  HCH2  0   0.258   0.0076  -1.1136  -1.6845
 E4T  H11  H  HOH1  0   0.446  -2.3621  -2.0130  -0.8299
 E4T  H12  H  HOH1  0   0.446   2.3628  -2.0014  -0.8183
 E4T  H13  H  HOH1  0   0.444  -1.2886  -1.6823   1.5103
 E4T  H14  H  HOH1  0   0.444   1.2915  -1.6833   1.5208
 E4T  H4   H  HCH2  0   0.242  -2.1582   1.3991   0.1209

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
 E4T  OAE  CAK  single  1.401  0.020  1.401
 E4T  OAC  CAK  single  1.407  0.020  1.407
 E4T  CAK  CAJ  single  1.534  0.020  1.534
 E4T  CAK  CAG  single  1.523  0.020  1.523
 E4T  OAF  CAL  single  1.402  0.020  1.402
 E4T  CAJ  CAL  single  1.533  0.020  1.533
 E4T  CAG  CAI  single  1.526  0.020  1.526
 E4T  CAL  OAD  single  1.407  0.020  1.407
 E4T  CAL  CAH  single  1.524  0.020  1.524
 E4T  CAI  CAH  single  1.526  0.020  1.526
 E4T  CAI  CAA  single  1.524  0.020  1.524
 E4T  CAA  H1   single  0.970  0.020  1.090
 E4T  CAA  H2   single  0.970  0.020  1.090
 E4T  CAA  H3   single  0.970  0.020  1.090
 E4T  CAG  H4   single  0.970  0.020  1.090
 E4T  CAG  H5   single  0.970  0.020  1.090
 E4T  CAH  H6   single  0.970  0.020  1.090
 E4T  CAH  H7   single  0.970  0.020  1.090
 E4T  CAI  H8   single  0.970  0.020  1.090
 E4T  CAJ  H9   single  0.970  0.020  1.090
 E4T  CAJ  H10  single  0.970  0.020  1.090
 E4T  OAC  H11  single  0.850  0.020  0.980
 E4T  OAD  H12  single  0.850  0.020  0.980
 E4T  OAE  H13  single  0.850  0.020  0.980
 E4T  OAF  H14  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
 E4T  H3   CAA  H2   107.64  3.000
 E4T  H3   CAA  H1   107.61  3.000
 E4T  H2   CAA  H1   107.75  3.000
 E4T  H3   CAA  CAI  111.10  3.000
 E4T  H2   CAA  CAI  111.27  3.000
 E4T  H1   CAA  CAI  111.29  3.000
 E4T  H5   CAG  H4   106.73  3.000
 E4T  H5   CAG  CAK  108.35  3.000
 E4T  H4   CAG  CAK  109.31  3.000
 E4T  H5   CAG  CAI  109.16  3.000
 E4T  H4   CAG  CAI  110.16  3.000
 E4T  CAK  CAG  CAI  112.91  3.000
 E4T  H7   CAH  H6   106.72  3.000
 E4T  H7   CAH  CAL  109.34  3.000
 E4T  H6   CAH  CAL  108.32  3.000
 E4T  H7   CAH  CAI  110.16  3.000
 E4T  H6   CAH  CAI  109.14  3.000
 E4T  CAL  CAH  CAI  112.96  3.000
 E4T  H8   CAI  CAH  108.62  3.000
 E4T  H8   CAI  CAG  108.58  3.000
 E4T  CAH  CAI  CAG  110.34  3.000
 E4T  H8   CAI  CAA  108.07  3.000
 E4T  CAH  CAI  CAA  110.57  3.000
 E4T  CAG  CAI  CAA  110.58  3.000
 E4T  H10  CAJ  H9   106.22  3.000
 E4T  H10  CAJ  CAL  107.63  3.000
 E4T  H9   CAJ  CAL  110.16  3.000
 E4T  H10  CAJ  CAK  107.58  3.000
 E4T  H9   CAJ  CAK  110.13  3.000
 E4T  CAL  CAJ  CAK  114.71  3.000
 E4T  OAE  CAK  OAC  110.58  3.000
 E4T  OAC  CAK  CAJ  109.82  3.000
 E4T  OAE  CAK  CAJ  112.29  3.000
 E4T  CAJ  CAK  CAG  110.24  3.000
 E4T  OAC  CAK  CAG  106.67  3.000
 E4T  OAE  CAK  CAG  107.05  3.000
 E4T  OAF  CAL  OAD  110.57  3.000
 E4T  OAD  CAL  CAJ  109.91  3.000
 E4T  OAF  CAL  CAJ  112.24  3.000
 E4T  OAD  CAL  CAH  106.70  3.000
 E4T  CAJ  CAL  CAH  110.21  3.000
 E4T  OAF  CAL  CAH  107.04  3.000
 E4T  H11  OAC  CAK  109.37  3.000
 E4T  H12  OAD  CAL  109.43  3.000
 E4T  H13  OAE  CAK  109.89  3.000
 E4T  H14  OAF  CAL  109.84  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
 E4T  Var_01  CAL  CAJ  CAK  CAG   51.35  30.0  1
 E4T  Var_02  CAK  CAJ  CAL  CAH  -51.31  30.0  1
 E4T  Var_03  CAJ  CAL  CAH  CAI   53.15  30.0  1

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
 E4T  chir_01  CAI  CAG  CAH  CAA  negativ

