# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 14:30:19 2022
#   Inital geometry file: a 70 line input string
#   Ligand name: 2-hydroxy-3-(prop-1-en-2-yl)cyclohepta-2,4,6-trien-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=C)C1=C(O)C(=O)C=CC=C1
#
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
 3IT  3IT  2-hydroxy-3-(prop-1-en-2-yl)cyclohepta-2,4,6-trien-1-one  ligand  22  12  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_3IT
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
 3IT  CAB  C  C2    0  -0.537   2.7951   0.0026   1.3278
 3IT  CAI  C  C     0   0.099   2.1646  -0.1509   0.1679
 3IT  CAA  C  CH3   0  -0.710   2.8671  -0.1752  -1.1567
 3IT  CAK  C  C     0  -0.103   0.6878  -0.3768   0.1369
 3IT  CAG  C  C1    0  -0.235   0.2545  -1.6742   0.4948
 3IT  CAE  C  C1    0  -0.270  -1.0029  -2.2042   0.5649
 3IT  CAF  C  C1    0  -0.220  -2.2220  -1.5636   0.2754
 3IT  CAH  C  C1    0  -0.380  -2.4617  -0.2873  -0.1425
 3IT  CAL  C  C     0   0.336  -1.5569   0.7851  -0.4077
 3IT  OAC  O  O     0  -0.513  -1.9628   1.8945  -0.7901
 3IT  CAJ  C  C     0   0.310  -0.0955   0.6837  -0.2478
 3IT  OAD  O  OH1   0  -0.590   0.5051   1.8293  -0.5306
 3IT  H1   H  H     0   0.243   2.2642   0.0007   2.2715
 3IT  H2   H  H     0   0.240   3.8690   0.1380   1.3687
 3IT  H5   H  HCH3  0   0.243   3.9349   0.0060  -1.0412
 3IT  H6   H  HCH3  0   0.245   2.7357  -1.1448  -1.6424
 3IT  H7   H  HCH3  0   0.248   2.4625   0.5753  -1.8370
 3IT  H8   H  H     0   0.280   1.0594  -2.3513   0.7559
 3IT  H9   H  H     0   0.278  -1.0721  -3.2386   0.8751
 3IT  H10  H  H     0   0.286  -3.1053  -2.1784   0.4018
 3IT  H11  H  H     0   0.279  -3.4998  -0.0213  -0.3046
 3IT  H12  H  HOH1  0   0.473  -0.2170   2.4404  -0.7939

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
 3IT  CAF  CAE  single  1.407  0.020  1.407
 3IT  CAF  CAH  double  1.364  0.020  1.364
 3IT  CAE  CAG  double  1.366  0.020  1.366
 3IT  CAH  CAL  single  1.428  0.020  1.428
 3IT  CAG  CAK  single  1.414  0.020  1.414
 3IT  CAL  OAC  double  1.242  0.020  1.242
 3IT  CAL  CAJ  single  1.474  0.020  1.474
 3IT  CAJ  CAK  double  1.373  0.020  1.373
 3IT  CAJ  OAD  single  1.324  0.020  1.324
 3IT  CAK  CAI  single  1.494  0.020  1.494
 3IT  CAI  CAA  single  1.500  0.020  1.500
 3IT  CAI  CAB  double  1.329  0.020  1.329
 3IT  CAB  H1   single  0.930  0.020  1.080
 3IT  CAB  H2   single  0.930  0.020  1.080
 3IT  CAA  H5   single  0.970  0.020  1.090
 3IT  CAA  H6   single  0.970  0.020  1.090
 3IT  CAA  H7   single  0.970  0.020  1.090
 3IT  CAG  H8   single  0.930  0.020  1.080
 3IT  CAE  H9   single  0.930  0.020  1.080
 3IT  CAF  H10  single  0.930  0.020  1.080
 3IT  CAH  H11  single  0.930  0.020  1.080
 3IT  OAD  H12  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
 3IT  H2   CAB  H1   116.97  3.000
 3IT  H2   CAB  CAI  121.18  3.000
 3IT  H1   CAB  CAI  121.86  3.000
 3IT  CAK  CAI  CAA  116.25  3.000
 3IT  CAA  CAI  CAB  123.41  3.000
 3IT  CAK  CAI  CAB  120.29  3.000
 3IT  H7   CAA  H6   106.79  3.000
 3IT  H7   CAA  H5   108.38  3.000
 3IT  H6   CAA  H5   108.22  3.000
 3IT  H7   CAA  CAI  111.47  3.000
 3IT  H6   CAA  CAI  110.54  3.000
 3IT  H5   CAA  CAI  111.28  3.000
 3IT  CAJ  CAK  CAG  127.20  3.000
 3IT  CAJ  CAK  CAI  116.92  3.000
 3IT  CAG  CAK  CAI  115.87  3.000
 3IT  H8   CAG  CAE  115.40  3.000
 3IT  H8   CAG  CAK  113.99  3.000
 3IT  CAE  CAG  CAK  130.61  3.000
 3IT  H9   CAE  CAF  116.02  3.000
 3IT  H9   CAE  CAG  116.38  3.000
 3IT  CAF  CAE  CAG  127.60  3.000
 3IT  H10  CAF  CAH  115.04  3.000
 3IT  H10  CAF  CAE  115.08  3.000
 3IT  CAH  CAF  CAE  129.87  3.000
 3IT  H11  CAH  CAL  113.25  3.000
 3IT  H11  CAH  CAF  116.34  3.000
 3IT  CAL  CAH  CAF  130.41  3.000
 3IT  CAJ  CAL  OAC  114.78  3.000
 3IT  CAJ  CAL  CAH  123.81  3.000
 3IT  OAC  CAL  CAH  121.40  3.000
 3IT  OAD  CAJ  CAL  111.54  3.000
 3IT  OAD  CAJ  CAK  117.98  3.000
 3IT  CAL  CAJ  CAK  130.48  3.000
 3IT  H12  OAD  CAJ  105.20  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
 3IT  Var_01  H1  CAB  CAI  CAK   -1.95   0.0  2
 3IT  Var_02  H5  CAA  CAI  CAK  179.52  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
 3IT  plan-1  CAH  0.020
 3IT  plan-1  CAL  0.020
 3IT  plan-1  OAC  0.020
 3IT  plan-1  CAJ  0.020
 3IT  plan-2  CAB  0.020
 3IT  plan-2  CAI  0.020
 3IT  plan-2  CAA  0.020
 3IT  plan-2  CAK  0.020
 3IT  plan-2  H1   0.020
 3IT  plan-2  H2   0.020

