# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 18:11:52 2020
#   Inital geometry file: a 60 line input string
#   Ligand name: 1-(4-hydroxy-3-methoxyphenyl)ethanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(ccc1O)C(C)=O
#
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
 I75  I75  1-(4-hydroxy-3-methoxyphenyl)ethanone  ligand  22  12  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_I75
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
 I75  CAA   C  CH3   0  -0.434  -2.1513   2.4496   0.0958
 I75  CAB   C  CH3   0  -0.799   3.6781  -0.6583  -0.0365
 I75  OAC   O  O     0  -0.408   2.7499   1.5251  -0.0347
 I75  CAE   C  CR16  0  -0.328  -0.4304  -2.0173   0.0738
 I75  CAF   C  CR16  0  -0.301   0.8790  -1.5607   0.0368
 I75  CAG   C  CR16  0  -0.402   0.0879   0.7124   0.0473
 I75  OAH   O  O2    0  -0.489  -2.3161   1.0447   0.1106
 I75  CAJ   C  CR6   0   0.297  -1.4835  -1.1186   0.0968
 I75  CAK   C  CR6   0  -0.034   1.1546  -0.1983   0.0225
 I75  CAL   C  CR6   0   0.320  -1.2154   0.2657   0.0842
 I75  HAA   H  HCH3  0   0.233  -1.6372   2.7850  -0.8083
 I75  HAAA  H  HCH3  0   0.265  -3.1495   2.8785   0.1151
 I75  HAAB  H  HCH3  0   0.233  -1.5970   2.7991   0.9704
 I75  HAB   H  HCH3  0   0.268   4.6287  -0.1318  -0.0782
 I75  HABA  H  HCH3  0   0.266   3.6660  -1.2834   0.8577
 I75  HABB  H  HCH3  0   0.266   3.6092  -1.3252  -0.8967
 I75  HOAD  H  HOH1  0   0.477  -3.3677  -0.8450   0.1420
 I75  HAE   H  HCR6  0   0.274  -0.6400  -3.0793   0.0853
 I75  HAF   H  HCR6  0   0.263   1.6753  -2.2914   0.0200
 I75  HAG   H  HCR6  0   0.288   0.3024   1.7729   0.0367
 I75  OAD   O  OH1   0  -0.616  -2.7404  -1.5794   0.1310
 I75  CAI   C  C     0   0.360   2.5393   0.3273  -0.0186

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
 I75  CAA  OAH   single    1.415  0.020  1.415
 I75  CAA  HAA   single    0.970  0.020  1.090
 I75  CAA  HAAA  single    0.970  0.020  1.090
 I75  CAA  HAAB  single    0.970  0.020  1.090
 I75  CAB  CAI   single    1.506  0.020  1.506
 I75  CAB  HAB   single    0.970  0.020  1.090
 I75  CAB  HABA  single    0.970  0.020  1.090
 I75  CAB  HABB  single    0.970  0.020  1.090
 I75  CAI  OAC   double    1.216  0.020  1.216
 I75  CAJ  OAD   single    1.339  0.020  1.339
 I75  OAD  HOAD  single    0.850  0.020  0.980
 I75  CAF  CAE   aromatic  1.387  0.020  1.387
 I75  CAJ  CAE   aromatic  1.385  0.020  1.385
 I75  CAE  HAE   single    0.930  0.020  1.080
 I75  CAK  CAF   aromatic  1.390  0.020  1.390
 I75  CAF  HAF   single    0.930  0.020  1.080
 I75  CAG  CAK   aromatic  1.403  0.020  1.403
 I75  CAG  CAL   aromatic  1.378  0.020  1.378
 I75  CAG  HAG   single    0.930  0.020  1.080
 I75  OAH  CAL   single    1.349  0.020  1.349
 I75  CAI  CAK   single    1.482  0.020  1.482
 I75  CAL  CAJ   aromatic  1.410  0.020  1.410

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
 I75  HAAB  CAA  HAAA  108.99  3.000
 I75  HAAB  CAA  HAA   108.99  3.000
 I75  HAAA  CAA  HAA   109.01  3.000
 I75  HAAB  CAA  OAH   111.61  3.000
 I75  HAAA  CAA  OAH   106.55  3.000
 I75  HAA   CAA  OAH   111.61  3.000
 I75  HABB  CAB  HABA  107.18  3.000
 I75  HABB  CAB  HAB   108.73  3.000
 I75  HABA  CAB  HAB   108.57  3.000
 I75  HABB  CAB  CAI   111.21  3.000
 I75  HABA  CAB  CAI   110.90  3.000
 I75  HAB   CAB  CAI   110.15  3.000
 I75  HAE   CAE  CAJ   119.29  3.000
 I75  HAE   CAE  CAF   120.40  3.000
 I75  CAJ   CAE  CAF   120.31  3.000
 I75  HAF   CAF  CAK   121.09  3.000
 I75  HAF   CAF  CAE   118.25  3.000
 I75  CAK   CAF  CAE   120.67  3.000
 I75  HAG   CAG  CAL   120.35  3.000
 I75  HAG   CAG  CAK   119.04  3.000
 I75  CAL   CAG  CAK   120.61  3.000
 I75  CAL   OAH  CAA   118.58  3.000
 I75  CAL   CAJ  CAE   119.50  3.000
 I75  CAL   CAJ  OAD   121.10  3.000
 I75  CAE   CAJ  OAD   119.40  3.000
 I75  CAI   CAK  CAG   118.74  3.000
 I75  CAI   CAK  CAF   122.22  3.000
 I75  CAG   CAK  CAF   119.04  3.000
 I75  CAJ   CAL  OAH   114.31  3.000
 I75  CAJ   CAL  CAG   119.88  3.000
 I75  OAH   CAL  CAG   125.81  3.000
 I75  HOAD  OAD  CAJ   110.38  3.000
 I75  CAK   CAI  OAC   120.76  3.000
 I75  CAK   CAI  CAB   118.35  3.000
 I75  OAC   CAI  CAB   120.89  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
 I75  CONST_01  CAG  CAK  CAF  CAE    0.00   0.0  0
 I75  CONST_02  CAG  CAL  CAJ  CAE    0.00   0.0  0
 I75  CONST_03  CAL  CAJ  CAE  CAF    0.00   0.0  0
 I75  CONST_04  CAL  CAG  CAK  CAF    0.00   0.0  0
 I75  CONST_05  CAK  CAF  CAE  CAJ    0.00   0.0  0
 I75  CONST_06  CAK  CAG  CAL  CAJ    0.00   0.0  0
 I75  CONST_07  CAF  CAE  CAJ  OAD  180.00   0.0  0
 I75  CONST_08  CAG  CAL  CAJ  OAD  180.00   0.0  0
 I75  CONST_09  CAI  CAK  CAF  CAE  180.00   0.0  0
 I75  CONST_10  OAH  CAL  CAJ  CAE  180.00   0.0  0
 I75  CONST_11  CAK  CAG  CAL  OAH  180.00   0.0  0
 I75  CONST_12  CAL  CAG  CAK  CAI  180.00   0.0  0
 I75  CONST_13  HAG  CAG  CAK  CAF  180.00   0.0  0
 I75  CONST_14  HAF  CAF  CAK  CAG  180.00   0.0  0
 I75  CONST_15  HAE  CAE  CAF  CAK  180.00   0.0  0
 I75  Var_01    CAG  CAL  OAH  CAA    0.21  30.0  2
 I75  Var_02    CAF  CAK  CAI  CAB   -0.39  30.0  2
 I75  Var_03    HAB  CAB  CAI  CAK  179.35  30.0  3
 I75  Var_04    HAA  CAA  OAH  CAL   60.75  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
 I75  plan-1  CAE  0.020
 I75  plan-1  CAF  0.020
 I75  plan-1  CAG  0.020
 I75  plan-1  OAH  0.020
 I75  plan-1  CAJ  0.020
 I75  plan-1  CAK  0.020
 I75  plan-1  CAL  0.020
 I75  plan-1  HAE  0.020
 I75  plan-1  HAF  0.020
 I75  plan-1  HAG  0.020
 I75  plan-1  OAD  0.020
 I75  plan-1  CAI  0.020
 I75  plan-2  CAB  0.020
 I75  plan-2  OAC  0.020
 I75  plan-2  CAK  0.020
 I75  plan-2  CAI  0.020

