# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 11:59:31 2022
#   Inital geometry file: a 53 line input string
#   Ligand name: 3-(4-bromo-3-hydroxyisoxazol-5-yl)alanine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(Cc1onc(O)c1Br)C(O)=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
 BRH  BRH  3-(4-bromo-3-hydroxyisoxazol-5-yl)alanine  ligand  19  13  .  2022-09-16  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_BRH
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
 BRH  O1   O   OC    -1  -0.616   4.0128   0.8155   0.9145
 BRH  C1   C   C      0   0.396   3.5522   0.0365   0.0553
 BRH  O2   O   O      0  -0.597   4.1102  -0.9687  -0.4205
 BRH  C2   C   CH1    0  -0.225   2.1398   0.3889  -0.4855
 BRH  N1   N   NH2    0  -0.779   1.5564  -0.5519  -1.4225
 BRH  C3   C   CH2    0  -0.553   1.1746   0.5953   0.6922
 BRH  C4   C   C      0   0.558  -0.1699   1.0216   0.2493
 BRH  C5   C   C      0  -0.467  -1.3576   0.3809   0.1211
 BRH  BR1  BR  BR     0  -0.004  -1.7589  -1.3902   0.4799
 BRH  C6   C   C      0   0.493  -2.2424   1.3719  -0.3813
 BRH  O3   O   OH1    0  -0.591  -3.5256   1.2734  -0.6870
 BRH  N2   N   N      0  -0.208  -1.6305   2.5078  -0.5383
 BRH  O4   O   OC2    0  -0.347  -0.3361   2.2841  -0.1418
 BRH  H2   H   HCH1   0   0.238   2.2368   1.3508  -1.0038
 BRH  H3   H   HNH2   0   0.340   2.2050  -0.6864  -2.1881
 BRH  H4   H   HNH2   0   0.328   1.4993  -1.4608  -0.9768
 BRH  H5   H   HCH2   0   0.262   1.0749  -0.3373   1.2541
 BRH  H6   H   HCH2   0   0.281   1.5894   1.3357   1.3761
 BRH  H7   H   HOH1   0   0.491  -3.8604   0.3834  -0.5205

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
 BRH  O1  C1   deloc     1.248  0.020  1.248
 BRH  C1  O2   deloc     1.244  0.020  1.244
 BRH  C1  C2   single    1.553  0.020  1.553
 BRH  C2  N1   single    1.450  0.020  1.450
 BRH  C2  C3   single    1.537  0.020  1.537
 BRH  C2  H2   single    0.970  0.020  1.090
 BRH  N1  H3   single    0.890  0.020  1.040
 BRH  N1  H4   single    0.890  0.020  1.040
 BRH  C3  C4   single    1.478  0.020  1.478
 BRH  C3  H5   single    0.970  0.020  1.090
 BRH  C3  H6   single    0.970  0.020  1.090
 BRH  C4  C5   aromatic  1.356  0.020  1.356
 BRH  C4  O4   aromatic  1.332  0.020  1.332
 BRH  C5  BR1  single    1.851  0.020  1.851
 BRH  C5  C6   aromatic  1.420  0.020  1.420
 BRH  C6  O3   single    1.323  0.020  1.323
 BRH  C6  N2   aromatic  1.300  0.020  1.300
 BRH  O3  H7   single    0.850  0.020  0.980
 BRH  N2  O4   aromatic  1.372  0.020  1.372

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
 BRH  C2   C1  O2   117.26  3.000
 BRH  C2   C1  O1   115.71  3.000
 BRH  O2   C1  O1   127.02  3.000
 BRH  H2   C2  C3   107.45  3.000
 BRH  H2   C2  N1   107.41  3.000
 BRH  C3   C2  N1   109.25  3.000
 BRH  H2   C2  C1   106.45  3.000
 BRH  C3   C2  C1   109.56  3.000
 BRH  N1   C2  C1   116.34  3.000
 BRH  H4   N1  H3   104.45  3.000
 BRH  H4   N1  C2   108.67  3.000
 BRH  H3   N1  C2   108.48  3.000
 BRH  H6   C3  H5   106.96  3.000
 BRH  H6   C3  C4   109.77  3.000
 BRH  H5   C3  C4   108.48  3.000
 BRH  H6   C3  C2   109.46  3.000
 BRH  H5   C3  C2   109.67  3.000
 BRH  C4   C3  C2   112.36  3.000
 BRH  O4   C4  C5   108.11  3.000
 BRH  O4   C4  C3   118.34  3.000
 BRH  C5   C4  C3   133.54  3.000
 BRH  C6   C5  BR1  126.95  3.000
 BRH  C6   C5  C4   104.44  3.000
 BRH  BR1  C5  C4   128.60  3.000
 BRH  N2   C6  O3   119.59  3.000
 BRH  N2   C6  C5   111.05  3.000
 BRH  O3   C6  C5   129.35  3.000
 BRH  H7   O3  C6   111.42  3.000
 BRH  O4   N2  C6   105.47  3.000
 BRH  N2   O4  C4   110.92  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
 BRH  CONST_01  N2  C6  C5  C4     0.00   0.0  0
 BRH  CONST_02  C6  N2  O4  C4     0.00   0.0  0
 BRH  CONST_03  N2  O4  C4  C5     0.00   0.0  0
 BRH  CONST_04  O4  N2  C6  C5     0.00   0.0  0
 BRH  CONST_05  O4  C4  C5  C6     0.00   0.0  0
 BRH  CONST_06  C6  C5  C4  C3   180.00   0.0  0
 BRH  CONST_07  N2  O4  C4  C3   180.00   0.0  0
 BRH  CONST_08  O3  C6  C5  C4   180.00   0.0  0
 BRH  CONST_09  O4  C4  C5  BR1  180.00   0.0  0
 BRH  CONST_10  N2  C6  C5  BR1  180.00   0.0  0
 BRH  CONST_11  O4  N2  C6  O3   180.00   0.0  0
 BRH  Var_01    C5  C4  C3  C2   103.14  30.0  2

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 BRH  chir_01  C2  C1  N1  C3  negativ

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
 BRH  plan-1  C3   0.020
 BRH  plan-1  C4   0.020
 BRH  plan-1  C5   0.020
 BRH  plan-1  BR1  0.020
 BRH  plan-1  C6   0.020
 BRH  plan-1  O3   0.020
 BRH  plan-1  N2   0.020
 BRH  plan-1  O4   0.020
 BRH  plan-2  O1   0.020
 BRH  plan-2  C1   0.020
 BRH  plan-2  O2   0.020
 BRH  plan-2  C2   0.020

