# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 17:49:14 2022
#   Inital geometry file: a 54 line input string
#   Ligand name: 4-hydroxy-3-methoxybenzaldehyde
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(C=O)ccc1O
#
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
 V55  V55  4-hydroxy-3-methoxybenzaldehyde  ligand  19  11  .  2022-03-29  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_V55
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
 V55  CAI   C  CR6   0  -0.015  -1.4572  -0.1240   0.0113
 V55  CAG   C  CR16  0  -0.409  -0.2811  -0.8822  -0.0121
 V55  CAK   C  CR6   0   0.315   0.9494  -0.2587  -0.0637
 V55  CAJ   C  CR6   0   0.304   1.0129   1.1484  -0.0918
 V55  CAF   C  CR16  0  -0.333  -0.1589   1.8956  -0.0674
 V55  OAB   O  O     0  -0.397  -3.8245  -0.2923   0.0908
 V55  CAE   C  CR16  0  -0.281  -1.3889   1.2650  -0.0164
 V55  CAD   C  C1    0   0.111  -2.7380  -0.8278   0.0649
 V55  CAA   C  CH3   0  -0.434   2.1776  -2.2902  -0.0686
 V55  OAH   O  O2    0  -0.487   2.1474  -0.8755  -0.0917
 V55  OAC   O  OH1   0  -0.613   2.1881   1.7857  -0.1427
 V55  HAG   H  HCR6  0   0.294  -0.3546  -1.9628   0.0096
 V55  HAD   H  H     0   0.190  -2.6528  -1.9298   0.0811
 V55  HAE   H  HCR6  0   0.265  -2.2943   1.8570   0.0008
 V55  HAF   H  HCR6  0   0.276  -0.0934   2.9759  -0.0913
 V55  HAC   H  HOH1  0   0.479   2.9173   1.1524  -0.1589
 V55  HAA1  H  HCH3  0   0.267   3.2249  -2.5777  -0.0984
 V55  HAA2  H  HCH3  0   0.234   1.7254  -2.6874   0.8435
 V55  HAA3  H  HCH3  0   0.234   1.6666  -2.7179  -0.9347

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
 V55  CAK  CAG   aromatic  1.380  0.020  1.380
 V55  CAK  CAJ   aromatic  1.409  0.020  1.409
 V55  CAK  OAH   single    1.348  0.020  1.348
 V55  CAG  CAI   aromatic  1.400  0.020  1.400
 V55  CAI  CAD   single    1.462  0.020  1.462
 V55  CAI  CAE   aromatic  1.391  0.020  1.391
 V55  CAD  OAB   double    1.212  0.020  1.212
 V55  CAF  CAJ   aromatic  1.390  0.020  1.390
 V55  CAF  CAE   aromatic  1.383  0.020  1.383
 V55  CAJ  OAC   single    1.338  0.020  1.338
 V55  CAA  OAH   single    1.415  0.020  1.415
 V55  CAG  HAG   single    0.930  0.020  1.080
 V55  CAD  HAD   single    0.930  0.020  1.080
 V55  CAE  HAE   single    0.930  0.020  1.080
 V55  CAF  HAF   single    0.930  0.020  1.080
 V55  OAC  HAC   single    0.850  0.020  0.980
 V55  CAA  HAA1  single    0.970  0.020  1.090
 V55  CAA  HAA2  single    0.970  0.020  1.090
 V55  CAA  HAA3  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
 V55  CAD   CAI  CAE   121.63  3.000
 V55  CAE   CAI  CAG   119.96  3.000
 V55  CAD   CAI  CAG   118.41  3.000
 V55  HAG   CAG  CAK   120.79  3.000
 V55  HAG   CAG  CAI   118.88  3.000
 V55  CAK   CAG  CAI   120.33  3.000
 V55  OAH   CAK  CAJ   114.62  3.000
 V55  OAH   CAK  CAG   125.90  3.000
 V55  CAJ   CAK  CAG   119.47  3.000
 V55  OAC   CAJ  CAF   119.02  3.000
 V55  OAC   CAJ  CAK   121.07  3.000
 V55  CAF   CAJ  CAK   119.91  3.000
 V55  HAF   CAF  CAE   120.64  3.000
 V55  HAF   CAF  CAJ   119.02  3.000
 V55  CAE   CAF  CAJ   120.35  3.000
 V55  HAE   CAE  CAF   119.69  3.000
 V55  HAE   CAE  CAI   120.33  3.000
 V55  CAF   CAE  CAI   119.98  3.000
 V55  HAD   CAD  OAB   120.63  3.000
 V55  HAD   CAD  CAI   114.39  3.000
 V55  OAB   CAD  CAI   124.99  3.000
 V55  HAA3  CAA  HAA2  109.01  3.000
 V55  HAA3  CAA  HAA1  108.99  3.000
 V55  HAA2  CAA  HAA1  109.00  3.000
 V55  HAA3  CAA  OAH   111.61  3.000
 V55  HAA2  CAA  OAH   111.60  3.000
 V55  HAA1  CAA  OAH   106.53  3.000
 V55  CAA   OAH  CAK   118.43  3.000
 V55  HAC   OAC  CAJ   110.58  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
 V55  CONST_01  CAJ   CAK  CAG  CAI    0.00   0.0  0
 V55  CONST_02  CAJ   CAF  CAE  CAI    0.00   0.0  0
 V55  CONST_03  CAF   CAJ  CAK  CAG    0.00   0.0  0
 V55  CONST_04  CAF   CAE  CAI  CAG    0.00   0.0  0
 V55  CONST_05  CAE   CAI  CAG  CAK    0.00   0.0  0
 V55  CONST_06  CAE   CAF  CAJ  CAK    0.00   0.0  0
 V55  CONST_07  OAH   CAK  CAG  CAI  180.00   0.0  0
 V55  CONST_08  OAC   CAJ  CAK  CAG  180.00   0.0  0
 V55  CONST_09  CAD   CAI  CAG  CAK  180.00   0.0  0
 V55  CONST_10  OAH   CAK  CAJ  CAF  180.00   0.0  0
 V55  CONST_11  CAD   CAI  CAE  CAF  180.00   0.0  0
 V55  CONST_12  OAC   CAJ  CAF  CAE  180.00   0.0  0
 V55  CONST_13  HAF   CAF  CAE  CAI  180.00   0.0  0
 V55  CONST_14  HAE   CAE  CAI  CAG  180.00   0.0  0
 V55  CONST_15  HAG   CAG  CAK  CAJ  180.00   0.0  0
 V55  Var_01    OAB   CAD  CAI  CAG  179.94  30.0  2
 V55  Var_02    HAA1  CAA  OAH  CAK  179.95  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
 V55  plan-1  CAI  0.020
 V55  plan-1  CAG  0.020
 V55  plan-1  CAK  0.020
 V55  plan-1  CAJ  0.020
 V55  plan-1  CAF  0.020
 V55  plan-1  CAE  0.020
 V55  plan-1  CAD  0.020
 V55  plan-1  OAH  0.020
 V55  plan-1  OAC  0.020
 V55  plan-1  HAG  0.020
 V55  plan-1  HAE  0.020
 V55  plan-1  HAF  0.020
 V55  plan-2  CAI  0.020
 V55  plan-2  OAB  0.020
 V55  plan-2  CAD  0.020
 V55  plan-2  HAD  0.020

