# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 06:40:29 2020
#   Inital geometry file: a 62 line input string
#   Ligand name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)c1ccc2OCCOc2c1
#
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
 9ZE  9ZE  1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone  ligand  23  13  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_9ZE
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
 9ZE  C1   C  CR16  0  -0.275   1.1121   1.4734  -0.0045
 9ZE  C2   C  CR16  0  -0.352  -0.2293   1.7983   0.0077
 9ZE  C3   C  CR6   0  -0.039   1.5174   0.1372  -0.0264
 9ZE  C4   C  CR6   0   0.332  -1.1976   0.7982   0.0038
 9ZE  C5   C  CR16  0  -0.412   0.5460  -0.8625  -0.0161
 9ZE  C6   C  CR6   0   0.350  -0.8018  -0.5453  -0.0000
 9ZE  O7   O  O2    0  -0.471  -2.4941   1.1577   0.0018
 9ZE  C8   C  CH2   0  -0.226  -3.4051   0.1099  -0.3102
 9ZE  O9   O  O2    0  -0.479  -1.7047  -1.5529   0.0152
 9ZE  C10  C  CH2   0  -0.230  -3.0100  -1.1561   0.4089
 9ZE  C11  C  C     0   0.368   2.9660  -0.1860  -0.0458
 9ZE  C12  C  CH3   0  -0.804   3.3739  -1.6341  -0.0641
 9ZE  O13  O  O     0  -0.404   3.7981   0.7000  -0.0464
 9ZE  H1   H  HCR6  0   0.264   1.8491   2.2642  -0.0062
 9ZE  H2   H  HCR6  0   0.273  -0.5455   2.8340   0.0154
 9ZE  H3   H  HCR6  0   0.273   0.8166  -1.9111  -0.0199
 9ZE  H4   H  HCH2  0   0.266  -4.3928   0.4390   0.0078
 9ZE  H5   H  HCH2  0   0.250  -3.4243  -0.0531  -1.3923
 9ZE  H6   H  HCH2  0   0.248  -3.0481  -1.0093   1.4935
 9ZE  H7   H  HCH2  0   0.265  -3.6868  -1.9679   0.1472
 9ZE  H8   H  HCH3  0   0.267   2.9710  -2.1430  -0.9413
 9ZE  H9   H  HCH3  0   0.270   4.4578  -1.7199  -0.0781
 9ZE  H10  H  HCH3  0   0.267   2.9925  -2.1579   0.8141

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
 9ZE  C8   C10  single    1.509  0.020  1.509
 9ZE  C8   O7   single    1.423  0.020  1.423
 9ZE  C10  O9   single    1.420  0.020  1.420
 9ZE  O7   C4   single    1.345  0.020  1.345
 9ZE  O9   C6   single    1.353  0.020  1.353
 9ZE  C4   C6   aromatic  1.401  0.020  1.401
 9ZE  C4   C2   aromatic  1.392  0.020  1.392
 9ZE  C6   C5   aromatic  1.385  0.020  1.385
 9ZE  C2   C1   aromatic  1.380  0.020  1.380
 9ZE  C5   C3   aromatic  1.394  0.020  1.394
 9ZE  C1   C3   aromatic  1.397  0.020  1.397
 9ZE  C3   C11  single    1.484  0.020  1.484
 9ZE  C11  C12  single    1.505  0.020  1.505
 9ZE  C11  O13  double    1.215  0.020  1.215
 9ZE  C1   H1   single    0.930  0.020  1.080
 9ZE  C2   H2   single    0.930  0.020  1.080
 9ZE  C5   H3   single    0.930  0.020  1.080
 9ZE  C8   H4   single    0.970  0.020  1.090
 9ZE  C8   H5   single    0.970  0.020  1.090
 9ZE  C10  H6   single    0.970  0.020  1.090
 9ZE  C10  H7   single    0.970  0.020  1.090
 9ZE  C12  H8   single    0.970  0.020  1.090
 9ZE  C12  H9   single    0.970  0.020  1.090
 9ZE  C12  H10  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
 9ZE  H1   C1   C3   120.13  3.000
 9ZE  H1   C1   C2   119.37  3.000
 9ZE  C3   C1   C2   120.49  3.000
 9ZE  H2   C2   C4   118.95  3.000
 9ZE  H2   C2   C1   120.59  3.000
 9ZE  C4   C2   C1   120.45  3.000
 9ZE  C11  C3   C5   121.61  3.000
 9ZE  C11  C3   C1   119.46  3.000
 9ZE  C5   C3   C1   118.93  3.000
 9ZE  O7   C4   C6   121.91  3.000
 9ZE  C6   C4   C2   119.52  3.000
 9ZE  O7   C4   C2   118.57  3.000
 9ZE  H3   C5   C6   117.71  3.000
 9ZE  H3   C5   C3   121.35  3.000
 9ZE  C6   C5   C3   120.94  3.000
 9ZE  O9   C6   C5   118.63  3.000
 9ZE  C5   C6   C4   119.66  3.000
 9ZE  O9   C6   C4   121.72  3.000
 9ZE  C8   O7   C4   114.86  3.000
 9ZE  H5   C8   H4   108.54  3.000
 9ZE  H5   C8   C10  110.54  3.000
 9ZE  H4   C8   C10  110.61  3.000
 9ZE  H5   C8   O7   109.74  3.000
 9ZE  H4   C8   O7   107.11  3.000
 9ZE  C10  C8   O7   110.22  3.000
 9ZE  C10  O9   C6   114.11  3.000
 9ZE  H7   C10  H6   108.44  3.000
 9ZE  H7   C10  O9   107.25  3.000
 9ZE  H6   C10  O9   110.12  3.000
 9ZE  H7   C10  C8   110.38  3.000
 9ZE  H6   C10  C8   110.52  3.000
 9ZE  O9   C10  C8   110.06  3.000
 9ZE  O13  C11  C12  121.06  3.000
 9ZE  O13  C11  C3   120.63  3.000
 9ZE  C12  C11  C3   118.31  3.000
 9ZE  H10  C12  H9   108.71  3.000
 9ZE  H10  C12  H8   107.10  3.000
 9ZE  H9   C12  H8   108.71  3.000
 9ZE  H10  C12  C11  110.95  3.000
 9ZE  H9   C12  C11  110.26  3.000
 9ZE  H8   C12  C11  111.01  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
 9ZE  CONST_01  C6   C4   C2   C1    0.00   0.0  0
 9ZE  CONST_02  C6   C5   C3   C1    0.00   0.0  0
 9ZE  CONST_03  C5   C6   C4   C2    0.00   0.0  0
 9ZE  CONST_04  C5   C3   C1   C2    0.00   0.0  0
 9ZE  CONST_05  C4   C6   C5   C3    0.00   0.0  0
 9ZE  CONST_06  C4   C2   C1   C3    0.00   0.0  0
 9ZE  CONST_07  C11  C3   C1   C2  180.00   0.0  0
 9ZE  CONST_08  C11  C3   C5   C6  180.00   0.0  0
 9ZE  CONST_09  H3   C5   C3   C1  180.00   0.0  0
 9ZE  CONST_10  H2   C2   C1   C3  180.00   0.0  0
 9ZE  CONST_11  H1   C1   C2   C4  180.00   0.0  0
 9ZE  Var_01    C10  C8   O7   C4   42.99  30.0  1
 9ZE  Var_02    C8   C10  O9   C6   45.99  30.0  1
 9ZE  Var_03    O9   C10  C8   O7  -60.01  30.0  1
 9ZE  Var_04    C12  C11  C3   C1  179.78  30.0  2
 9ZE  Var_05    H8   C12  C11  C3   59.41  30.0  3

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
 9ZE  plan-1  C3   0.020
 9ZE  plan-1  C11  0.020
 9ZE  plan-1  C12  0.020
 9ZE  plan-1  O13  0.020
 9ZE  plan-2  C1   0.020
 9ZE  plan-2  C2   0.020
 9ZE  plan-2  C3   0.020
 9ZE  plan-2  C4   0.020
 9ZE  plan-2  C5   0.020
 9ZE  plan-2  C6   0.020
 9ZE  plan-2  O7   0.020
 9ZE  plan-2  O9   0.020
 9ZE  plan-2  C11  0.020
 9ZE  plan-2  H1   0.020
 9ZE  plan-2  H2   0.020
 9ZE  plan-2  H3   0.020

