# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 21 22:12:39 2020
#   Inital geometry file: a 46 line input string
#   Ligand name: 2-bromo-5-hydroxybenzaldehyde
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(Br)c(C=O)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
 1DW  1DW  2-bromo-5-hydroxybenzaldehyde  ligand  15  10  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_1DW
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
 1DW  OAA  O   O     0  -0.364  -1.3718  -2.2821  -0.0153
 1DW  CAD  C   C1    0   0.118  -0.1775  -2.1265   0.0192
 1DW  CAJ  C   CR6   0   0.072   0.5424  -0.8356   0.0065
 1DW  CAI  C   CR6   0  -0.171  -0.0390   0.4319  -0.0666
 1DW  BR1  BR  BR    0  -0.024  -1.8998   0.7041  -0.1669
 1DW  CAF  C   CR16  0  -0.208   0.7709   1.5589  -0.0673
 1DW  CAE  C   CR16  0  -0.323   2.1483   1.4418   0.0050
 1DW  CAH  C   CR6   0   0.388   2.7447   0.1857   0.0781
 1DW  OAB  O   OH1   0  -0.622   4.0832   0.1240   0.1474
 1DW  CAG  C   CR16  0  -0.426   1.9317  -0.9393   0.0773
 1DW  H1   H   H     0   0.208   0.5032  -2.9952   0.0667
 1DW  H2   H   HCR6  0   0.289   0.3348   2.5474  -0.1233
 1DW  H3   H   HCR6  0   0.288   2.7630   2.3327   0.0059
 1DW  H4   H   HOH1  0   0.481   4.3813  -0.7908   0.2113
 1DW  H5   H   HCR6  0   0.292   2.3748  -1.9287   0.1344

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
 1DW  CAD  OAA  double    1.205  0.020  1.205
 1DW  CAD  CAJ  single    1.478  0.020  1.478
 1DW  CAJ  CAG  aromatic  1.395  0.020  1.395
 1DW  CAJ  CAI  aromatic  1.396  0.020  1.396
 1DW  CAG  CAH  aromatic  1.388  0.020  1.388
 1DW  BR1  CAI  single    1.883  0.020  1.883
 1DW  CAI  CAF  aromatic  1.388  0.020  1.388
 1DW  CAH  OAB  single    1.342  0.020  1.342
 1DW  CAH  CAE  aromatic  1.392  0.020  1.392
 1DW  CAF  CAE  aromatic  1.384  0.020  1.384
 1DW  CAD  H1   single    0.930  0.020  1.080
 1DW  CAF  H2   single    0.930  0.020  1.080
 1DW  CAE  H3   single    0.930  0.020  1.080
 1DW  OAB  H4   single    0.850  0.020  0.980
 1DW  CAG  H5   single    0.930  0.020  1.080

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
 1DW  H1   CAD  CAJ  112.77  3.000
 1DW  H1   CAD  OAA  120.69  3.000
 1DW  CAJ  CAD  OAA  126.53  3.000
 1DW  CAG  CAJ  CAI  119.00  3.000
 1DW  CAI  CAJ  CAD  126.19  3.000
 1DW  CAG  CAJ  CAD  114.81  3.000
 1DW  CAF  CAI  BR1  117.34  3.000
 1DW  CAF  CAI  CAJ  119.62  3.000
 1DW  BR1  CAI  CAJ  123.05  3.000
 1DW  H2   CAF  CAE  118.76  3.000
 1DW  H2   CAF  CAI  120.45  3.000
 1DW  CAE  CAF  CAI  120.79  3.000
 1DW  H3   CAE  CAH  119.95  3.000
 1DW  H3   CAE  CAF  119.70  3.000
 1DW  CAH  CAE  CAF  120.35  3.000
 1DW  CAG  CAH  OAB  123.17  3.000
 1DW  OAB  CAH  CAE  118.13  3.000
 1DW  CAG  CAH  CAE  118.70  3.000
 1DW  H4   OAB  CAH  110.82  3.000
 1DW  H5   CAG  CAH  119.97  3.000
 1DW  H5   CAG  CAJ  118.49  3.000
 1DW  CAH  CAG  CAJ  121.54  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
 1DW  CONST_01  CAE  CAH  CAG  CAJ    0.00   0.0  0
 1DW  CONST_02  CAE  CAF  CAI  CAJ    0.00   0.0  0
 1DW  CONST_03  CAH  CAG  CAJ  CAI    0.00   0.0  0
 1DW  CONST_04  CAH  CAE  CAF  CAI    0.00   0.0  0
 1DW  CONST_05  CAG  CAJ  CAI  CAF    0.00   0.0  0
 1DW  CONST_06  CAG  CAH  CAE  CAF    0.00   0.0  0
 1DW  CONST_07  CAH  CAG  CAJ  CAD  180.00   0.0  0
 1DW  CONST_08  CAF  CAI  CAJ  CAD  180.00   0.0  0
 1DW  CONST_09  OAB  CAH  CAG  CAJ  180.00   0.0  0
 1DW  CONST_10  CAG  CAJ  CAI  BR1  180.00   0.0  0
 1DW  CONST_11  CAE  CAF  CAI  BR1  180.00   0.0  0
 1DW  CONST_12  OAB  CAH  CAE  CAF  180.00   0.0  0
 1DW  CONST_13  H2   CAF  CAI  CAJ  180.00   0.0  0
 1DW  CONST_14  H5   CAG  CAJ  CAI  180.00   0.0  0
 1DW  CONST_15  H3   CAE  CAF  CAI  180.00   0.0  0
 1DW  Var_01    CAG  CAJ  CAD  OAA  178.98  30.0  2

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
 1DW  plan-1  CAD  0.020
 1DW  plan-1  CAJ  0.020
 1DW  plan-1  CAI  0.020
 1DW  plan-1  BR1  0.020
 1DW  plan-1  CAF  0.020
 1DW  plan-1  CAE  0.020
 1DW  plan-1  CAH  0.020
 1DW  plan-1  OAB  0.020
 1DW  plan-1  CAG  0.020
 1DW  plan-1  H2   0.020
 1DW  plan-1  H3   0.020
 1DW  plan-1  H5   0.020
 1DW  plan-2  OAA  0.020
 1DW  plan-2  CAD  0.020
 1DW  plan-2  CAJ  0.020
 1DW  plan-2  H1   0.020

