# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 02:10:21 2020
#   Inital geometry file: a 35 line input string
#   Ligand name: 1,4-dioxane
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C1COCCO1
#
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
 DOX  DOX  '1,4-dioxane              '  ligand  14  6  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_DOX
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
 DOX  C1   C  CH2   0  -0.200  -1.1503   0.2551   0.7283
 DOX  C2   C  CH2   0  -0.200  -1.1688  -0.2177  -0.7118
 DOX  O1   O  O2    0  -0.489  -0.0106   0.2115  -1.3981
 DOX  C3   C  CH2   0  -0.200   1.1559  -0.2345  -0.7370
 DOX  C4   C  CH2   0  -0.200   1.1746   0.2378   0.7033
 DOX  O2   O  O2    0  -0.489   0.0162  -0.1908   1.3896
 DOX  H11  H  HCH2  0   0.206  -1.2149   1.3523   0.7607
 DOX  H12  H  HCH2  0   0.239  -2.0107  -0.1465   1.2667
 DOX  H21  H  HCH2  0   0.206  -1.2493  -1.3139  -0.7417
 DOX  H22  H  HCH2  0   0.239  -2.0352   0.1949  -1.2319
 DOX  H31  H  HCH2  0   0.206   1.2205  -1.3317  -0.7699
 DOX  H32  H  HCH2  0   0.239   2.0165   0.1674  -1.2750
 DOX  H41  H  HCH2  0   0.239   2.0406  -0.1760   1.2233
 DOX  H42  H  HCH2  0   0.206   1.2559   1.3340   0.7334

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
 DOX  C1  C2   single  1.516  0.020  1.516
 DOX  C1  O2   single  1.413  0.020  1.413
 DOX  C1  H11  single  0.970  0.020  1.090
 DOX  C1  H12  single  0.970  0.020  1.090
 DOX  C2  O1   single  1.413  0.020  1.413
 DOX  C2  H21  single  0.970  0.020  1.090
 DOX  C2  H22  single  0.970  0.020  1.090
 DOX  O1  C3   single  1.413  0.020  1.413
 DOX  C3  C4   single  1.516  0.020  1.516
 DOX  C3  H31  single  0.970  0.020  1.090
 DOX  C3  H32  single  0.970  0.020  1.090
 DOX  C4  O2   single  1.413  0.020  1.413
 DOX  C4  H41  single  0.970  0.020  1.090
 DOX  C4  H42  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
 DOX  H12  C1  H11  107.84  3.000
 DOX  H12  C1  O2   107.68  3.000
 DOX  H11  C1  O2   110.46  3.000
 DOX  H12  C1  C2   110.13  3.000
 DOX  H11  C1  C2   109.79  3.000
 DOX  O2   C1  C2   110.87  3.000
 DOX  H22  C2  H21  107.81  3.000
 DOX  H22  C2  O1   107.72  3.000
 DOX  H21  C2  O1   110.47  3.000
 DOX  H22  C2  C1   110.15  3.000
 DOX  H21  C2  C1   109.74  3.000
 DOX  O1   C2  C1   110.89  3.000
 DOX  C3   O1  C2   110.70  3.000
 DOX  H32  C3  H31  107.84  3.000
 DOX  H32  C3  C4   110.11  3.000
 DOX  H31  C3  C4   109.79  3.000
 DOX  H32  C3  O1   107.70  3.000
 DOX  H31  C3  O1   110.46  3.000
 DOX  C4   C3  O1   110.87  3.000
 DOX  H42  C4  H41  107.83  3.000
 DOX  H42  C4  O2   110.47  3.000
 DOX  H41  C4  O2   107.70  3.000
 DOX  H42  C4  C3   109.72  3.000
 DOX  H41  C4  C3   110.14  3.000
 DOX  O2   C4  C3   110.91  3.000
 DOX  C4   O2  C1   110.72  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
 DOX  Var_01  C3   C4  O2  C1  -56.46  30.0  1
 DOX  Var_02  C4   C3  O1  C2  -56.48  30.0  1
 DOX  Var_03  O2   C1  C2  O1  -56.60  30.0  1
 DOX  Var_04  O2   C4  C3  O1   56.56  30.0  1
 DOX  Var_05  H21  C2  O1  C3  -65.38  30.0  1

