# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 22:56:43 2020
#   Inital geometry file: a 70 line input string
#   Ligand name: 4-bromo-6-(6-hydroxy-1,2-benzisoxazol-3-yl)benzene-1,3-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc2c(onc2c3cc(Br)c(O)cc3O)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
 BXZ  BXZ  4-bromo-6-(6-hydroxy-1,2-benzisoxazol-3-yl)benzene-1,3-diol  ligand  27  19  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_BXZ
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
 BXZ  C1   C   CR16  0  -0.298   3.3927  -1.8738  -0.8245
 BXZ  C2   C   CR16  0  -0.220   2.1979  -1.2205  -0.6319
 BXZ  C3   C   CR56  0  -0.126   2.2232   0.0382  -0.0288
 BXZ  C4   C   CR56  0   0.282   3.4427   0.5968   0.3291
 BXZ  C5   C   CR16  0  -0.274   4.6644  -0.0293   0.1511
 BXZ  C6   C   CR6   0   0.267   4.6180  -1.2878  -0.4334
 BXZ  O1   O   OH1   0  -0.681   5.7834  -1.9171  -0.6329
 BXZ  O2   O   O     0  -0.412   3.2424   1.8255   0.8269
 BXZ  N1   N   N     0  -0.113   1.8966   2.0930   0.8126
 BXZ  C7   C   CR5   0   0.187   1.2804   1.0532   0.3284
 BXZ  C8   C   CR6   0  -0.082  -0.1643   1.0720   0.1207
 BXZ  C9   C   CR16  0  -0.210  -0.9080  -0.0873   0.3272
 BXZ  C10  C   CR6   0  -0.214  -2.2620  -0.1306   0.0658
 BXZ  C11  C   CR6   0   0.364  -2.9188   1.0114  -0.4024
 BXZ  C12  C   CR16  0  -0.375  -2.1908   2.1792  -0.5900
 BXZ  C13  C   CR6   0   0.343  -0.8271   2.2268  -0.3273
 BXZ  O3   O   OH1   0  -0.640  -0.2147   3.4015  -0.5043
 BXZ  O4   O   OH1   0  -0.641  -4.2345   0.9477  -0.6241
 BXZ  BR1  BR  BR    0  -0.018  -3.2314  -1.7219   0.3226
 BXZ  H1   H   HCR6  0   0.284   3.4004  -2.8448  -1.3054
 BXZ  H2   H   HCR6  0   0.272   1.2762  -1.6742  -0.9691
 BXZ  H5   H   HCR6  0   0.306   5.6017   0.4295   0.4358
 BXZ  HO1  H   HOH1  0   0.468   5.6460  -2.7627  -1.0747
 BXZ  H9   H   HCR6  0   0.270  -0.4111  -0.9706   0.7042
 BXZ  H12  H   HCR6  0   0.291  -2.7045   3.0949  -0.8597
 BXZ  HO3  H   HOH1  0   0.482   0.7263   3.3349  -0.2806
 BXZ  HO4  H   HOH1  0   0.490  -4.5240   1.6847  -1.1749

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
 BXZ  C1   C2   aromatic  1.375  0.020  1.375
 BXZ  C1   C6   aromatic  1.413  0.020  1.413
 BXZ  C2   C3   aromatic  1.396  0.020  1.396
 BXZ  C3   C4   aromatic  1.388  0.020  1.388
 BXZ  C3   C7   aromatic  1.431  0.020  1.431
 BXZ  C4   C5   aromatic  1.384  0.020  1.384
 BXZ  C4   O2   aromatic  1.341  0.020  1.341
 BXZ  C5   C6   aromatic  1.388  0.020  1.388
 BXZ  C6   O1   single    1.339  0.020  1.339
 BXZ  O2   N1   aromatic  1.372  0.020  1.372
 BXZ  N1   C7   aromatic  1.302  0.020  1.302
 BXZ  C7   C8   single    1.460  0.020  1.460
 BXZ  C8   C9   aromatic  1.393  0.020  1.393
 BXZ  C8   C13  aromatic  1.405  0.020  1.405
 BXZ  C9   C10  aromatic  1.380  0.020  1.380
 BXZ  C10  C11  aromatic  1.398  0.020  1.398
 BXZ  C10  BR1  single    1.881  0.020  1.881
 BXZ  C11  C12  aromatic  1.389  0.020  1.389
 BXZ  C11  O4   single    1.336  0.020  1.336
 BXZ  C12  C13  aromatic  1.390  0.020  1.390
 BXZ  C13  O3   single    1.337  0.020  1.337
 BXZ  C1   H1   single    0.930  0.020  1.080
 BXZ  C2   H2   single    0.930  0.020  1.080
 BXZ  C5   H5   single    0.930  0.020  1.080
 BXZ  O1   HO1  single    0.850  0.020  0.980
 BXZ  C9   H9   single    0.930  0.020  1.080
 BXZ  C12  H12  single    0.930  0.020  1.080
 BXZ  O3   HO3  single    0.850  0.020  0.980
 BXZ  O4   HO4  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
 BXZ  H1   C1   C6   119.22  3.000
 BXZ  H1   C1   C2   119.60  3.000
 BXZ  C6   C1   C2   121.16  3.000
 BXZ  H2   C2   C3   121.90  3.000
 BXZ  H2   C2   C1   119.84  3.000
 BXZ  C3   C2   C1   118.23  3.000
 BXZ  C7   C3   C4   103.24  3.000
 BXZ  C7   C3   C2   137.36  3.000
 BXZ  C4   C3   C2   119.35  3.000
 BXZ  O2   C4   C5   126.45  3.000
 BXZ  O2   C4   C3   109.46  3.000
 BXZ  C5   C4   C3   124.07  3.000
 BXZ  H5   C5   C6   121.61  3.000
 BXZ  H5   C5   C4   122.62  3.000
 BXZ  C6   C5   C4   115.76  3.000
 BXZ  O1   C6   C5   117.36  3.000
 BXZ  O1   C6   C1   121.22  3.000
 BXZ  C5   C6   C1   121.42  3.000
 BXZ  HO1  O1   C6   110.88  3.000
 BXZ  N1   O2   C4   108.74  3.000
 BXZ  C7   N1   O2   108.20  3.000
 BXZ  C8   C7   N1   120.73  3.000
 BXZ  C8   C7   C3   128.74  3.000
 BXZ  N1   C7   C3   110.34  3.000
 BXZ  C13  C8   C9   118.66  3.000
 BXZ  C13  C8   C7   121.53  3.000
 BXZ  C9   C8   C7   119.78  3.000
 BXZ  H9   C9   C10  119.44  3.000
 BXZ  H9   C9   C8   119.09  3.000
 BXZ  C10  C9   C8   121.47  3.000
 BXZ  BR1  C10  C11  119.64  3.000
 BXZ  BR1  C10  C9   120.43  3.000
 BXZ  C11  C10  C9   119.93  3.000
 BXZ  O4   C11  C12  122.28  3.000
 BXZ  O4   C11  C10  118.64  3.000
 BXZ  C12  C11  C10  119.06  3.000
 BXZ  H12  C12  C13  118.89  3.000
 BXZ  H12  C12  C11  119.70  3.000
 BXZ  C13  C12  C11  121.18  3.000
 BXZ  O3   C13  C12  117.05  3.000
 BXZ  O3   C13  C8   123.27  3.000
 BXZ  C12  C13  C8   119.68  3.000
 BXZ  HO3  O3   C13  110.71  3.000
 BXZ  HO4  O4   C11  110.73  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
 BXZ  CONST_01  C4   C3   C2   C1     0.00  0.0  0
 BXZ  CONST_02  C7   C3   C2   C1   180.00  0.0  0
 BXZ  CONST_03  C4   C5   C6   C1     0.00  0.0  0
 BXZ  CONST_04  C5   C6   C1   C2     0.00  0.0  0
 BXZ  CONST_05  C5   C4   C3   C2     0.00  0.0  0
 BXZ  CONST_06  O2   C4   C3   C2   180.00  0.0  0
 BXZ  CONST_07  N1   C7   C3   C2   180.00  0.0  0
 BXZ  CONST_08  C8   C7   C3   C2     0.00  0.0  0
 BXZ  CONST_09  C6   C1   C2   C3     0.00  0.0  0
 BXZ  CONST_10  C6   C5   C4   C3     0.00  0.0  0
 BXZ  CONST_11  N1   O2   C4   C3     0.00  0.0  0
 BXZ  CONST_12  O2   N1   C7   C3     0.00  0.0  0
 BXZ  CONST_15  N1   C7   C3   C4     0.00  0.0  0
 BXZ  CONST_16  C8   C7   C3   C4   180.00  0.0  0
 BXZ  CONST_17  C7   N1   O2   C4     0.00  0.0  0
 BXZ  CONST_18  C7   C3   C4   C5   180.00  0.0  0
 BXZ  CONST_19  N1   O2   C4   C5   180.00  0.0  0
 BXZ  CONST_20  O2   C4   C5   C6   180.00  0.0  0
 BXZ  CONST_21  C7   C3   C4   O2     0.00  0.0  0
 BXZ  CONST_22  C8   C7   N1   O2   180.00  0.0  0
 BXZ  CONST_25  C10  C9   C8   C7   180.00  0.0  0
 BXZ  CONST_26  C12  C13  C8   C7   180.00  0.0  0
 BXZ  CONST_27  C11  C10  C9   C8     0.00  0.0  0
 BXZ  CONST_28  C11  C12  C13  C8     0.00  0.0  0
 BXZ  CONST_29  C12  C13  C8   C9     0.00  0.0  0
 BXZ  CONST_30  C12  C11  C10  C9     0.00  0.0  0
 BXZ  CONST_31  C13  C8   C9   C10    0.00  0.0  0
 BXZ  CONST_32  C13  C12  C11  C10    0.00  0.0  0
 BXZ  CONST_33  O1   C6   C1   C2   180.00  0.0  0
 BXZ  CONST_34  O1   C6   C5   C4   180.00  0.0  0
 BXZ  CONST_35  O3   C13  C8   C7     0.00  0.0  0
 BXZ  CONST_36  BR1  C10  C9   C8   180.00  0.0  0
 BXZ  CONST_37  O3   C13  C8   C9   180.00  0.0  0
 BXZ  CONST_38  O4   C11  C10  C9   180.00  0.0  0
 BXZ  CONST_39  O3   C13  C12  C11  180.00  0.0  0
 BXZ  CONST_40  BR1  C10  C11  C12  180.00  0.0  0
 BXZ  CONST_41  O4   C11  C12  C13  180.00  0.0  0
 BXZ  CONST_42  H5   C5   C6   C1   180.00  0.0  0
 BXZ  CONST_43  H1   C1   C2   C3   180.00  0.0  0
 BXZ  CONST_44  H2   C2   C3   C4   180.00  0.0  0
 BXZ  CONST_45  H9   C9   C8   C7     0.00  0.0  0
 BXZ  CONST_46  H12  C12  C13  C8   180.00  0.0  0

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
 BXZ  plan-1  C7   0.020
 BXZ  plan-1  C8   0.020
 BXZ  plan-1  C9   0.020
 BXZ  plan-1  C10  0.020
 BXZ  plan-1  C11  0.020
 BXZ  plan-1  C12  0.020
 BXZ  plan-1  C13  0.020
 BXZ  plan-1  O3   0.020
 BXZ  plan-1  O4   0.020
 BXZ  plan-1  BR1  0.020
 BXZ  plan-1  H9   0.020
 BXZ  plan-1  H12  0.020
 BXZ  plan-2  C1   0.020
 BXZ  plan-2  C2   0.020
 BXZ  plan-2  C3   0.020
 BXZ  plan-2  C4   0.020
 BXZ  plan-2  C5   0.020
 BXZ  plan-2  C6   0.020
 BXZ  plan-2  O1   0.020
 BXZ  plan-2  O2   0.020
 BXZ  plan-2  N1   0.020
 BXZ  plan-2  C7   0.020
 BXZ  plan-2  C8   0.020
 BXZ  plan-2  H1   0.020
 BXZ  plan-2  H2   0.020
 BXZ  plan-2  H5   0.020

