# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Sep 22 01:41:29 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  "(S)-2-AMINO-3-(4-BROMO-3-HYDROXY-ISOXAZOL-5-YL)PROPIONIC ACID"  ligand  20  13  .  2022-09-16  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

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   OH1   0  -0.591   4.1062   0.9648   0.6482
 BRH  C1   C   C     0   0.523   3.5317  -0.0147  -0.0372
 BRH  O2   O   O     0  -0.429   4.0500  -1.0822  -0.2414
 BRH  C2   C   CH1   0  -0.213   2.1430   0.3773  -0.5320
 BRH  N1   N   NH2   0  -0.771   1.5581  -0.5568  -1.4544
 BRH  C3   C   CH2   0  -0.559   1.2132   0.5670   0.6830
 BRH  C4   C   CR5   0   0.557  -0.1401   0.9950   0.2648
 BRH  C5   C   CR5   0  -0.463  -1.3293   0.3551   0.1701
 BRH  BR1  BR  BR    0   0.007  -1.7236  -1.4136   0.5421
 BRH  C6   C   CR5   0   0.497  -2.2241   1.3499  -0.3104
 BRH  O3   O   OH1   0  -0.589  -3.5139   1.2555  -0.5827
 BRH  N2   N   N     0  -0.202  -1.6119   2.4831  -0.4849
 BRH  O4   O   O     0  -0.343  -0.3089   2.2567  -0.1230
 BRH  H1   H   HOH1  0   0.485   4.9793   0.6883   0.9659
 BRH  H2   H   HCH1  0   0.295   2.2471   1.3426  -1.0370
 BRH  H3   H   HNH2  0   0.362   2.1199  -0.6270  -2.2925
 BRH  H4   H   HNH2  0   0.348   1.5215  -1.4847  -1.0511
 BRH  H5   H   HCH2  0   0.287   1.1296  -0.3737   1.2320
 BRH  H6   H   HCH2  0   0.305   1.6294   1.3026   1.3727
 BRH  H7   H   HOH1  0   0.492  -3.8535   0.3736  -0.3856

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   single    1.326  0.020  1.326
 BRH  O1  H1   single    0.850  0.020  0.980
 BRH  C1  O2   double    1.204  0.020  1.204
 BRH  C1  C2   single    1.525  0.020  1.525
 BRH  C2  N1   single    1.437  0.020  1.437
 BRH  C2  C3   single    1.542  0.020  1.542
 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    1.480  0.020  1.480
 BRH  C3  H5   single    0.970  0.020  1.090
 BRH  C3  H6   single    0.970  0.020  1.090
 BRH  C4  C5   aromatic  1.354  0.020  1.354
 BRH  C4  O4   aromatic  1.331  0.020  1.331
 BRH  C5  BR1  single    1.850  0.020  1.850
 BRH  C5  C6   aromatic  1.422  0.020  1.422
 BRH  C6  O3   single    1.322  0.020  1.322
 BRH  C6  N2   aromatic  1.300  0.020  1.300
 BRH  O3  H7   single    0.850  0.020  0.980
 BRH  N2  O4   aromatic  1.371  0.020  1.371

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  H1   O1  C1   110.42  3.000
 BRH  C2   C1  O2   124.38  3.000
 BRH  C2   C1  O1   111.85  3.000
 BRH  O2   C1  O1   123.77  3.000
 BRH  H2   C2  C3   108.21  3.000
 BRH  H2   C2  N1   108.41  3.000
 BRH  C3   C2  N1   109.90  3.000
 BRH  H2   C2  C1   106.84  3.000
 BRH  C3   C2  C1   108.97  3.000
 BRH  N1   C2  C1   114.31  3.000
 BRH  H4   N1  H3   106.65  3.000
 BRH  H4   N1  C2   110.77  3.000
 BRH  H3   N1  C2   110.55  3.000
 BRH  H6   C3  H5   106.99  3.000
 BRH  H6   C3  C4   109.43  3.000
 BRH  H5   C3  C4   108.74  3.000
 BRH  H6   C3  C2   110.56  3.000
 BRH  H5   C3  C2   109.64  3.000
 BRH  C4   C3  C2   111.37  3.000
 BRH  O4   C4  C5   108.44  3.000
 BRH  O4   C4  C3   118.21  3.000
 BRH  C5   C4  C3   133.35  3.000
 BRH  C6   C5  BR1  127.07  3.000
 BRH  C6   C5  C4   104.23  3.000
 BRH  BR1  C5  C4   128.69  3.000
 BRH  N2   C6  O3   119.63  3.000
 BRH  N2   C6  C5   111.04  3.000
 BRH  O3   C6  C5   129.34  3.000
 BRH  H7   O3  C6   111.50  3.000
 BRH  O4   N2  C6   105.56  3.000
 BRH  N2   O4  C4   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
 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  CONST_12  H1  O1  C1  O2      0.00   0.0  0
 BRH  CONST_13  H1  O1  C1  C2    180.00   0.0  0
 BRH  Var_01    C5  C4  C3  C2    104.22  30.0  2
 BRH  Var_02    O4  C4  C3  C2    -75.26  30.0  2
 BRH  Var_03    H5  C3  C4  C5    -16.71  30.0  1
 BRH  Var_04    H6  C3  C4  C5   -133.24  30.0  1
 BRH  Var_05    H5  C3  C4  O4    163.81  30.0  1
 BRH  Var_06    H6  C3  C4  O4     47.27  30.0  1

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
 BRH  plan-2  H1   0.020

