# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 13:05:44 2020
#   Inital geometry file: a 57 line input string
#   Ligand name: 2,3-dihydro-1,4-benzodioxin-6-ylmethanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCc1ccc2OCCOc2c1
#
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
 8ZE  8ZE  2,3-dihydro-1,4-benzodioxin-6-ylmethanol  ligand  22  12  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_8ZE
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
 8ZE  O1   O  OH1   0  -0.668  -3.5629  -1.1953  -0.5405
 8ZE  C2   C  CH2   0  -0.212  -3.2195  -0.1975   0.3958
 8ZE  C3   C  CR6   0   0.059  -1.7696   0.1628   0.2372
 8ZE  C4   C  CR16  0  -0.316  -1.3673   1.4921   0.1766
 8ZE  C5   C  CR16  0  -0.351  -0.0237   1.8227   0.0767
 8ZE  C6   C  CR6   0   0.302   0.9410   0.8284   0.0138
 8ZE  O7   O  O2    0  -0.481   2.2444   1.1869  -0.0811
 8ZE  C8   C  CH2   0  -0.225   3.1594   0.1413   0.2088
 8ZE  C9   C  CH2   0  -0.226   2.7291  -1.1330  -0.4760
 8ZE  O10  O  O2    0  -0.482   1.4432  -1.5247  -0.0209
 8ZE  C11  C  CR6   0   0.331   0.5438  -0.5138   0.0499
 8ZE  C12  C  CR16  0  -0.394  -0.8011  -0.8332   0.1624
 8ZE  H1   H  HOH1  0   0.457  -4.4350  -1.5290  -0.3107
 8ZE  H2   H  HCH2  0   0.210  -3.8288   0.7060   0.2683
 8ZE  H3   H  HCH2  0   0.214  -3.3933  -0.5463   1.4217
 8ZE  H4   H  HCR6  0   0.252  -2.1052   2.2836   0.2158
 8ZE  H5   H  HCR6  0   0.264   0.2860   2.8600   0.0385
 8ZE  H6   H  HCH2  0   0.260   4.1362   0.4569  -0.1548
 8ZE  H7   H  HCH2  0   0.242   3.2266  -0.0111   1.2914
 8ZE  H8   H  HCH2  0   0.242   2.7190  -0.9970  -1.5629
 8ZE  H9   H  HCH2  0   0.260   3.4167  -1.9436  -0.2381
 8ZE  H10  H  HCR6  0   0.259  -1.0814  -1.8796   0.1946

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
 8ZE  C8   C9   single    1.509  0.020  1.509
 8ZE  C8   O7   single    1.419  0.020  1.419
 8ZE  C9   O10  single    1.419  0.020  1.419
 8ZE  O7   C6   single    1.355  0.020  1.355
 8ZE  O10  C11  single    1.355  0.020  1.355
 8ZE  C6   C11  aromatic  1.400  0.020  1.400
 8ZE  C6   C5   aromatic  1.387  0.020  1.387
 8ZE  C11  C12  aromatic  1.387  0.020  1.387
 8ZE  C5   C4   aromatic  1.387  0.020  1.387
 8ZE  C12  C3   aromatic  1.391  0.020  1.391
 8ZE  C4   C3   aromatic  1.390  0.020  1.390
 8ZE  C3   C2   single    1.502  0.020  1.502
 8ZE  C2   O1   single    1.411  0.020  1.411
 8ZE  O1   H1   single    0.850  0.020  0.980
 8ZE  C2   H2   single    0.970  0.020  1.090
 8ZE  C2   H3   single    0.970  0.020  1.090
 8ZE  C4   H4   single    0.930  0.020  1.080
 8ZE  C5   H5   single    0.930  0.020  1.080
 8ZE  C8   H6   single    0.970  0.020  1.090
 8ZE  C8   H7   single    0.970  0.020  1.090
 8ZE  C9   H8   single    0.970  0.020  1.090
 8ZE  C9   H9   single    0.970  0.020  1.090
 8ZE  C12  H10  single    0.930  0.020  1.080

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
 8ZE  H1   O1   C2   107.91  3.000
 8ZE  H3   C2   H2   106.40  3.000
 8ZE  H3   C2   C3   109.13  3.000
 8ZE  H2   C2   C3   109.04  3.000
 8ZE  H3   C2   O1   110.92  3.000
 8ZE  H2   C2   O1   111.73  3.000
 8ZE  C3   C2   O1   109.54  3.000
 8ZE  C12  C3   C4   118.74  3.000
 8ZE  C4   C3   C2   120.87  3.000
 8ZE  C12  C3   C2   120.38  3.000
 8ZE  H4   C4   C5   119.24  3.000
 8ZE  H4   C4   C3   120.01  3.000
 8ZE  C5   C4   C3   120.74  3.000
 8ZE  H5   C5   C6   119.09  3.000
 8ZE  H5   C5   C4   120.50  3.000
 8ZE  C6   C5   C4   120.41  3.000
 8ZE  C11  C6   O7   121.89  3.000
 8ZE  C11  C6   C5   119.26  3.000
 8ZE  O7   C6   C5   118.86  3.000
 8ZE  C8   O7   C6   114.26  3.000
 8ZE  H7   C8   H6   108.37  3.000
 8ZE  H7   C8   C9   110.39  3.000
 8ZE  H6   C8   C9   110.42  3.000
 8ZE  H7   C8   O7   110.12  3.000
 8ZE  H6   C8   O7   107.26  3.000
 8ZE  C9   C8   O7   110.22  3.000
 8ZE  H9   C9   H8   108.36  3.000
 8ZE  H9   C9   O10  107.25  3.000
 8ZE  H8   C9   O10  110.13  3.000
 8ZE  H9   C9   C8   110.44  3.000
 8ZE  H8   C9   C8   110.36  3.000
 8ZE  O10  C9   C8   110.23  3.000
 8ZE  C11  O10  C9   114.36  3.000
 8ZE  C12  C11  O10  118.44  3.000
 8ZE  C12  C11  C6   119.87  3.000
 8ZE  O10  C11  C6   121.70  3.000
 8ZE  H10  C12  C11  118.40  3.000
 8ZE  H10  C12  C3   120.64  3.000
 8ZE  C11  C12  C3   120.97  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
 8ZE  CONST_01  C6   C11  C12  C3    0.00   0.0  0
 8ZE  CONST_02  C6   C5   C4   C3    0.00   0.0  0
 8ZE  CONST_03  C11  C6   C5   C4    0.00   0.0  0
 8ZE  CONST_04  C11  C12  C3   C4    0.00   0.0  0
 8ZE  CONST_05  C12  C11  C6   C5    0.00   0.0  0
 8ZE  CONST_06  C12  C3   C4   C5    0.00   0.0  0
 8ZE  CONST_07  C11  C12  C3   C2  180.00   0.0  0
 8ZE  CONST_08  C5   C4   C3   C2  180.00   0.0  0
 8ZE  CONST_09  H5   C5   C4   C3  180.00   0.0  0
 8ZE  CONST_10  H10  C12  C3   C4  180.00   0.0  0
 8ZE  CONST_11  H4   C4   C5   C6  180.00   0.0  0
 8ZE  Var_01    C9   C8   O7   C6   44.74  30.0  1
 8ZE  Var_02    O10  C9   C8   O7  -60.41  30.0  1
 8ZE  Var_03    C11  C6   O7   C8  -15.61  30.0  1
 8ZE  Var_04    C12  C11  O10  C9  164.48  30.0  1
 8ZE  Var_05    C12  C3   C2   O1  -48.21  30.0  2

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 8ZE  plan-1  C2   0.020
 8ZE  plan-1  C3   0.020
 8ZE  plan-1  C4   0.020
 8ZE  plan-1  C5   0.020
 8ZE  plan-1  C6   0.020
 8ZE  plan-1  O7   0.020
 8ZE  plan-1  O10  0.020
 8ZE  plan-1  C11  0.020
 8ZE  plan-1  C12  0.020
 8ZE  plan-1  H4   0.020
 8ZE  plan-1  H5   0.020
 8ZE  plan-1  H10  0.020

