# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 01:04:35 2020
#   Inital geometry file: a 57 line input string
#   Ligand name: (1R,2S,3S,4R)-5-methylidenecyclohexane-1,2,3,4-tetrol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@@H]1CC(=C)[C@@H](O)[C@H](O)[C@H]1O
#
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
 EXO  EXO  (1R,2S,3S,4R)-5-methylidenecyclohexane-1,2,3,4-tetrol  ligand  23  11  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_EXO
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
 EXO  OBG   O  OH1   0  -0.669  -2.6189  -0.6277   0.0276
 EXO  CBA   C  CH1   0  -0.012  -1.3673  -0.1474   0.4447
 EXO  CBB   C  CH1   0   0.033  -0.3062  -1.0443  -0.2046
 EXO  OBI   O  OH1   0  -0.670  -0.4670  -2.3839   0.1860
 EXO  CBF   C  C     0   0.108  -1.1035   1.2923   0.0896
 EXO  CBH   C  C2    0  -0.600  -1.9678   2.0561  -0.5692
 EXO  CBE   C  CH2   0  -0.549   0.2622   1.7523   0.5029
 EXO  CBD   C  CH1   0   0.033   1.3225   0.8655  -0.1494
 EXO  OBK   O  OH1   0  -0.676   2.6260   1.1869   0.2854
 EXO  CBC   C  CH1   0   0.026   1.0916  -0.6023   0.2023
 EXO  OBJ   O  OH1   0  -0.671   2.0176  -1.4360  -0.4477
 EXO  HBG   H  HOH1  0   0.461  -3.2909  -0.3084   0.6376
 EXO  HBA   H  HCH1  0   0.224  -1.2580  -0.2483   1.5370
 EXO  HBB   H  HCH1  0   0.209  -0.4021  -0.9380  -1.2983
 EXO  HBI   H  HOH1  0   0.449  -1.3675  -2.6453  -0.0344
 EXO  HBH1  H  H     0   0.238  -1.7289   3.0828  -0.8165
 EXO  HBH2  H  H     0   0.238  -2.9377   1.6954  -0.8844
 EXO  HBE1  H  HCH2  0   0.246   0.3682   1.6866   1.5923
 EXO  HBE2  H  HCH2  0   0.258   0.4217   2.7953   0.2222
 EXO  HBD   H  HCH1  0   0.216   1.2418   0.9742  -1.2407
 EXO  HBK   H  HOH1  0   0.459   2.9131   1.9857  -0.1670
 EXO  HBC   H  HCH1  0   0.202   1.1747  -0.7021   1.2988
 EXO  HBJ   H  HOH1  0   0.447   2.8990  -1.1086  -0.2389

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
 EXO  OBG  CBA   single  1.404  0.020  1.404
 EXO  OBG  HBG   single  0.850  0.020  0.980
 EXO  CBA  CBB   single  1.534  0.020  1.534
 EXO  CBA  CBF   single  1.506  0.020  1.506
 EXO  CBA  HBA   single  0.970  0.020  1.090
 EXO  CBB  OBI   single  1.405  0.020  1.405
 EXO  CBB  CBC   single  1.521  0.020  1.521
 EXO  CBB  HBB   single  0.970  0.020  1.090
 EXO  OBI  HBI   single  0.850  0.020  0.980
 EXO  CBF  CBH   double  1.328  0.020  1.328
 EXO  CBF  CBE   single  1.499  0.020  1.499
 EXO  CBH  HBH1  single  0.930  0.020  1.080
 EXO  CBH  HBH2  single  0.930  0.020  1.080
 EXO  CBE  CBD   single  1.528  0.020  1.528
 EXO  CBE  HBE1  single  0.970  0.020  1.090
 EXO  CBE  HBE2  single  0.970  0.020  1.090
 EXO  CBD  OBK   single  1.411  0.020  1.411
 EXO  CBD  CBC   single  1.527  0.020  1.527
 EXO  CBD  HBD   single  0.970  0.020  1.090
 EXO  OBK  HBK   single  0.850  0.020  0.980
 EXO  CBC  OBJ   single  1.405  0.020  1.405
 EXO  CBC  HBC   single  0.970  0.020  1.090
 EXO  OBJ  HBJ   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
 EXO  HBG   OBG  CBA   108.71  3.000
 EXO  HBA   CBA  CBF   107.68  3.000
 EXO  HBA   CBA  CBB   107.30  3.000
 EXO  CBF   CBA  CBB   109.76  3.000
 EXO  HBA   CBA  OBG   110.57  3.000
 EXO  CBF   CBA  OBG   114.40  3.000
 EXO  CBB   CBA  OBG   106.92  3.000
 EXO  HBB   CBB  CBC   108.49  3.000
 EXO  HBB   CBB  OBI   110.96  3.000
 EXO  CBC   CBB  OBI   107.93  3.000
 EXO  HBB   CBB  CBA   107.65  3.000
 EXO  CBC   CBB  CBA   110.64  3.000
 EXO  OBI   CBB  CBA   111.15  3.000
 EXO  HBI   OBI  CBB   107.59  3.000
 EXO  CBE   CBF  CBH   123.57  3.000
 EXO  CBE   CBF  CBA   112.82  3.000
 EXO  CBH   CBF  CBA   123.55  3.000
 EXO  HBH2  CBH  HBH1  116.58  3.000
 EXO  HBH2  CBH  CBF   122.42  3.000
 EXO  HBH1  CBH  CBF   120.99  3.000
 EXO  HBE2  CBE  HBE1  107.37  3.000
 EXO  HBE2  CBE  CBD   110.07  3.000
 EXO  HBE1  CBE  CBD   108.80  3.000
 EXO  HBE2  CBE  CBF   110.81  3.000
 EXO  HBE1  CBE  CBF   110.09  3.000
 EXO  CBD   CBE  CBF   109.65  3.000
 EXO  HBD   CBD  CBC   108.21  3.000
 EXO  HBD   CBD  OBK   110.55  3.000
 EXO  CBC   CBD  OBK   106.71  3.000
 EXO  HBD   CBD  CBE   108.38  3.000
 EXO  CBC   CBD  CBE   110.77  3.000
 EXO  OBK   CBD  CBE   112.15  3.000
 EXO  HBK   OBK  CBD   108.66  3.000
 EXO  HBC   CBC  OBJ   110.86  3.000
 EXO  HBC   CBC  CBD   107.71  3.000
 EXO  OBJ   CBC  CBD   111.35  3.000
 EXO  HBC   CBC  CBB   107.97  3.000
 EXO  OBJ   CBC  CBB   108.02  3.000
 EXO  CBD   CBC  CBB   110.89  3.000
 EXO  HBJ   OBJ  CBC   107.52  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
 EXO  Var_01  CBD   CBE  CBF  CBA    57.77  30.0  1
 EXO  Var_02  HBH1  CBH  CBF  CBA  -179.04  30.0  2

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
 EXO  chir_01  CBA  OBG  CBB  CBF  negativ
 EXO  chir_02  CBB  OBI  CBA  CBC  negativ
 EXO  chir_03  CBD  OBK  CBC  CBE  negativ
 EXO  chir_04  CBC  OBJ  CBD  CBB  negativ

