# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 14:34:16 2020
#   Inital geometry file: a 79 line input string
#   Ligand name: 6,6,8-trimethyl-5,6-dihydro[1,3]dioxolo[4,5-g]quinoline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1=CC(C)(C)Nc2cc3OCOc3cc12
#
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
 47H  47H  6,6,8-trimethyl-5,6-dihydro[1,3]dioxolo[4,5-g]quinoline  ligand  31  16  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_47H
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
 47H  C4   C  CR66  0   0.318  -0.3189  -0.6794  -0.2640
 47H  C5   C  CR66  0  -0.005  -0.2347   0.7137  -0.0792
 47H  C6   C  CR16  0  -0.436   1.0214   1.3318   0.0532
 47H  C7   C  CR56  0   0.288   2.1387   0.5425   0.0067
 47H  C8   C  CR56  0   0.306   2.0470  -0.8268  -0.1721
 47H  C9   C  CR16  0  -0.449   0.8429  -1.4707  -0.3068
 47H  C10  C  CH2   0   0.065   4.1629  -0.3198   0.2285
 47H  N    N  NR16  0  -0.691  -1.5525  -1.2535  -0.4660
 47H  O    O  O     0  -0.488   3.2914  -1.3611  -0.2015
 47H  O1   O  O     0  -0.496   3.4570   0.8980   0.0747
 47H  C1   C  CR6   0   0.152  -1.4832   1.4769  -0.0788
 47H  H1   H  HCR6  0   0.266   1.1029   2.4034   0.1792
 47H  H2   H  HCR6  0   0.272   0.7823  -2.5430  -0.4440
 47H  C2   C  CR16  0  -0.308  -2.6489   0.8242  -0.0119
 47H  C3   C  CR6   0   0.040  -2.7432  -0.6700   0.1413
 47H  C11  C  CH3   0  -0.655  -3.9631  -1.2068  -0.6023
 47H  C12  C  CH3   0  -0.631  -2.8473  -1.0263   1.6317
 47H  H3   H  HCH2  0   0.226   4.4249  -0.4760   1.2820
 47H  H4   H  HCH2  0   0.244   5.0584  -0.3115  -0.3915
 47H  H5   H  HNR6  0   0.372  -1.5491  -2.2635  -0.4564
 47H  H7   H  HCR6  0   0.240  -3.5811   1.3799  -0.0039
 47H  H8   H  HCH3  0   0.233  -4.0274  -2.2935  -0.5113
 47H  H9   H  HCH3  0   0.231  -4.8796  -0.7861  -0.1876
 47H  H10  H  HCH3  0   0.235  -3.9183  -0.9547  -1.6620
 47H  H11  H  HCH3  0   0.230  -1.9600  -0.6931   2.1722
 47H  H12  H  HCH3  0   0.227  -3.7187  -0.5505   2.0856
 47H  H13  H  HCH3  0   0.225  -2.9473  -2.1062   1.7659
 47H  C13  C  CH3   0  -0.745  -1.4245   2.9732  -0.1427
 47H  H6   H  HCH3  0   0.240  -0.8668   3.3186  -1.0158
 47H  H14  H  HCH3  0   0.251  -2.4252   3.3997  -0.1897
 47H  H15  H  HCH3  0   0.240  -0.9275   3.3892   0.7368

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
 47H  O1   C10  single    1.416  0.020  1.416
 47H  O1   C7   single    1.367  0.020  1.367
 47H  C10  O    single    1.424  0.020  1.424
 47H  C6   C7   aromatic  1.369  0.020  1.369
 47H  C6   C5   aromatic  1.406  0.020  1.406
 47H  C7   C8   aromatic  1.384  0.020  1.384
 47H  O    C8   single    1.355  0.020  1.355
 47H  C1   C5   single    1.463  0.020  1.463
 47H  C5   C4   aromatic  1.408  0.020  1.408
 47H  C8   C9   aromatic  1.372  0.020  1.372
 47H  C9   C4   aromatic  1.406  0.020  1.406
 47H  C4   N    single    1.376  0.020  1.376
 47H  C6   H1   single    0.930  0.020  1.080
 47H  C9   H2   single    0.930  0.020  1.080
 47H  C1   C2   double    1.338  0.020  1.338
 47H  C2   C3   single    1.505  0.020  1.505
 47H  N    C3   single    1.458  0.020  1.458
 47H  C3   C11  single    1.526  0.020  1.526
 47H  C3   C12  single    1.536  0.020  1.536
 47H  C10  H3   single    0.970  0.020  1.090
 47H  C10  H4   single    0.970  0.020  1.090
 47H  N    H5   single    0.890  0.020  1.040
 47H  C2   H7   single    0.930  0.020  1.080
 47H  C11  H8   single    0.970  0.020  1.090
 47H  C11  H9   single    0.970  0.020  1.090
 47H  C11  H10  single    0.970  0.020  1.090
 47H  C12  H11  single    0.970  0.020  1.090
 47H  C12  H12  single    0.970  0.020  1.090
 47H  C12  H13  single    0.970  0.020  1.090
 47H  C1   C13  single    1.499  0.020  1.499
 47H  C13  H6   single    0.970  0.020  1.090
 47H  C13  H14  single    0.970  0.020  1.090
 47H  C13  H15  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
 47H  N    C4   C9   120.11  3.000
 47H  N    C4   C5   119.07  3.000
 47H  C9   C4   C5   120.75  3.000
 47H  C1   C5   C6   122.20  3.000
 47H  C1   C5   C4   117.71  3.000
 47H  C6   C5   C4   120.05  3.000
 47H  H1   C6   C7   120.90  3.000
 47H  H1   C6   C5   120.90  3.000
 47H  C7   C6   C5   118.19  3.000
 47H  O1   C7   C8   109.13  3.000
 47H  C8   C7   C6   121.38  3.000
 47H  O1   C7   C6   129.46  3.000
 47H  O    C8   C9   128.24  3.000
 47H  C9   C8   C7   122.36  3.000
 47H  O    C8   C7   109.40  3.000
 47H  H2   C9   C8   121.76  3.000
 47H  H2   C9   C4   120.98  3.000
 47H  C8   C9   C4   117.25  3.000
 47H  H4   C10  H3   110.57  3.000
 47H  H4   C10  O1   109.97  3.000
 47H  H3   C10  O1   110.24  3.000
 47H  H4   C10  O    109.68  3.000
 47H  H3   C10  O    109.39  3.000
 47H  O1   C10  O    106.92  3.000
 47H  H5   N    C3   113.51  3.000
 47H  H5   N    C4   114.38  3.000
 47H  C3   N    C4   120.27  3.000
 47H  C10  O    C8   105.50  3.000
 47H  C10  O1   C7   105.21  3.000
 47H  C13  C1   C2   121.56  3.000
 47H  C13  C1   C5   119.16  3.000
 47H  C2   C1   C5   119.28  3.000
 47H  H7   C2   C3   116.98  3.000
 47H  H7   C2   C1   119.94  3.000
 47H  C3   C2   C1   122.96  3.000
 47H  C12  C3   C11  109.70  3.000
 47H  C12  C3   C2   109.47  3.000
 47H  C11  C3   C2   110.47  3.000
 47H  C12  C3   N    111.51  3.000
 47H  C11  C3   N    108.00  3.000
 47H  C2   C3   N    107.68  3.000
 47H  H10  C11  H9   108.36  3.000
 47H  H10  C11  H8   108.27  3.000
 47H  H9   C11  H8   107.61  3.000
 47H  H10  C11  C3   111.07  3.000
 47H  H9   C11  C3   110.54  3.000
 47H  H8   C11  C3   110.88  3.000
 47H  H13  C12  H12  107.85  3.000
 47H  H13  C12  H11  108.38  3.000
 47H  H12  C12  H11  108.07  3.000
 47H  H13  C12  C3   110.76  3.000
 47H  H12  C12  C3   110.88  3.000
 47H  H11  C12  C3   110.78  3.000
 47H  H15  C13  H14  107.68  3.000
 47H  H15  C13  H6   106.91  3.000
 47H  H14  C13  H6   108.11  3.000
 47H  H15  C13  C1   111.33  3.000
 47H  H14  C13  C1   110.91  3.000
 47H  H6   C13  C1   111.71  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
 47H  CONST_01  C7   C6   C5  C4    0.00   0.0  0
 47H  CONST_02  C7   C8   C9  C4    0.00   0.0  0
 47H  CONST_03  C8   C7   C6  C5    0.00   0.0  0
 47H  CONST_04  C8   C9   C4  C5    0.00   0.0  0
 47H  CONST_05  C9   C8   C7  C6    0.00   0.0  0
 47H  CONST_06  C9   C4   C5  C6    0.00   0.0  0
 47H  CONST_07  H1   C6   C5  C4  180.00   0.0  0
 47H  CONST_08  H2   C9   C4  C5  180.00   0.0  0
 47H  Var_01    C2   C1   C5  C4   11.79  30.0  1
 47H  Var_02    C2   C3   N   C4   42.30  30.0  1
 47H  Var_03    C3   C2   C1  C5    3.52  30.0  1
 47H  Var_04    C3   N    C4  C5  -31.06  30.0  1
 47H  Var_05    O    C10  O1  C7   19.26  30.0  1
 47H  Var_06    O1   C10  O   C8  -18.84  30.0  1
 47H  Var_07    C1   C2   C3  N   -28.53  30.0  1
 47H  Var_08    H6   C13  C1  C5   56.22  30.0  3
 47H  Var_09    H8   C11  C3  N    61.41  30.0  3
 47H  Var_10    H11  C12  C3  N    57.64  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
 47H  plan-1  C4  0.020
 47H  plan-1  C5  0.020
 47H  plan-1  C6  0.020
 47H  plan-1  C7  0.020
 47H  plan-1  C8  0.020
 47H  plan-1  C9  0.020
 47H  plan-1  N   0.020
 47H  plan-1  O   0.020
 47H  plan-1  O1  0.020
 47H  plan-1  C1  0.020
 47H  plan-1  H1  0.020
 47H  plan-1  H2  0.020

