# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 11:57:08 2022
#   Inital geometry file: a 53 line input string
#   Ligand name: 3-(3-hydroxyisoxazol-4-yl)-L-alanine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](Cc1conc1O)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
 SHI  SHI  3-(3-hydroxyisoxazol-4-yl)-L-alanine  ligand  19  12  .  2022-09-15  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_SHI
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
 SHI  O1    O  O      0  -0.331   1.1139  -0.1446  -3.0980
 SHI  N2    N  N      0  -0.211  -0.1833   0.2759  -3.2019
 SHI  C5    C  CR15   0   0.067   1.3318  -0.6118  -1.8683
 SHI  C4    C  CR5    0  -0.180   0.2134  -0.5274  -1.1144
 SHI  C3    C  CR5    0   0.429  -0.7102   0.0547  -2.0339
 SHI  O31   O  OH1    0  -0.598  -1.9829   0.3793  -1.8271
 SHI  C41   C  CH2    0  -0.556  -0.0128  -0.8579   0.3186
 SHI  C42   C  CH1    0  -0.194   0.0629   0.3866   1.2365
 SHI  N1    N  NH2    0  -0.792   1.3127   1.1107   1.1597
 SHI  C43   C  C      0   0.405  -0.2378  -0.0749   2.6820
 SHI  O41   O  O      0  -0.598   0.7113  -0.0933   3.4882
 SHI  O42   O  OC    -1  -0.616  -1.4133  -0.4274   2.9013
 SHI  HC5   H  HCR5   0   0.306   2.3237  -0.9826  -1.6564
 SHI  H31   H  HOH1   0   0.489  -2.2845   0.0559  -0.9704
 SHI  H411  H  HCH2   0   0.258   0.7310  -1.5913   0.6407
 SHI  H412  H  HCH2   0   0.246  -0.9882  -1.3357   0.4439
 SHI  HC42  H  HCH1   0   0.211  -0.7445   1.0649   0.9351
 SHI  HN11  H  HNH2   0   0.330   2.0266   0.5934   1.6562
 SHI  HN12  H  HNH2   0   0.335   1.6186   1.1985   0.1982

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
 SHI  O1   N2    aromatic  1.368  0.020  1.368
 SHI  O1   C5    aromatic  1.333  0.020  1.333
 SHI  N2   C3    aromatic  1.300  0.020  1.300
 SHI  C5   C4    aromatic  1.351  0.020  1.351
 SHI  C5   HC5   single    0.930  0.020  1.080
 SHI  C4   C3    aromatic  1.427  0.020  1.427
 SHI  C4   C41   single    1.488  0.020  1.488
 SHI  C3   O31   single    1.330  0.020  1.330
 SHI  O31  H31   single    0.850  0.020  0.980
 SHI  C41  C42   single    1.548  0.020  1.548
 SHI  C41  H411  single    0.970  0.020  1.090
 SHI  C41  H412  single    0.970  0.020  1.090
 SHI  C42  N1    single    1.446  0.020  1.446
 SHI  C42  C43   single    1.547  0.020  1.547
 SHI  C42  HC42  single    0.970  0.020  1.090
 SHI  N1   HN11  single    0.890  0.020  1.040
 SHI  N1   HN12  single    0.890  0.020  1.040
 SHI  C43  O41   deloc     1.245  0.020  1.245
 SHI  C43  O42   deloc     1.247  0.020  1.247

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
 SHI  C5    O1   N2    109.44  3.000
 SHI  C3    N2   O1    105.30  3.000
 SHI  HC5   C5   C4    132.23  3.000
 SHI  HC5   C5   O1    116.83  3.000
 SHI  C4    C5   O1    110.94  3.000
 SHI  C41   C4   C3    127.78  3.000
 SHI  C41   C4   C5    130.48  3.000
 SHI  C3    C4   C5    101.63  3.000
 SHI  O31   C3   C4    128.22  3.000
 SHI  O31   C3   N2    119.08  3.000
 SHI  C4    C3   N2    112.70  3.000
 SHI  H31   O31  C3    110.84  3.000
 SHI  H412  C41  H411  106.27  3.000
 SHI  H412  C41  C42   109.08  3.000
 SHI  H411  C41  C42   109.35  3.000
 SHI  H412  C41  C4    110.07  3.000
 SHI  H411  C41  C4    109.24  3.000
 SHI  C42   C41  C4    112.64  3.000
 SHI  HC42  C42  C43   107.35  3.000
 SHI  HC42  C42  N1    108.17  3.000
 SHI  C43   C42  N1    111.53  3.000
 SHI  HC42  C42  C41   107.35  3.000
 SHI  C43   C42  C41   107.74  3.000
 SHI  N1    C42  C41   114.41  3.000
 SHI  HN12  N1   HN11  107.28  3.000
 SHI  HN12  N1   C42   110.78  3.000
 SHI  HN11  N1   C42   109.13  3.000
 SHI  O42   C43  O41   126.91  3.000
 SHI  O42   C43  C42   115.60  3.000
 SHI  O41   C43  C42   117.46  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
 SHI  CONST_01  C4   C3   N2  O1    0.00   0.0  0
 SHI  CONST_02  C3   C4   C5  O1    0.00   0.0  0
 SHI  CONST_03  C4   C5   O1  N2    0.00   0.0  0
 SHI  CONST_04  C5   C4   C3  N2    0.00   0.0  0
 SHI  CONST_05  C3   N2   O1  C5    0.00   0.0  0
 SHI  CONST_06  O31  C3   N2  O1  180.00   0.0  0
 SHI  CONST_07  C41  C4   C5  O1  180.00   0.0  0
 SHI  CONST_08  C41  C4   C3  N2  180.00   0.0  0
 SHI  CONST_09  O31  C3   C4  C5  180.00   0.0  0
 SHI  CONST_10  HC5  C5   O1  N2  180.00   0.0  0
 SHI  Var_01    C42  C41  C4  C5   97.41  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
 SHI  chir_01  C42  C41  N1  C43  positiv

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
 SHI  plan-1  O1   0.020
 SHI  plan-1  N2   0.020
 SHI  plan-1  C5   0.020
 SHI  plan-1  C4   0.020
 SHI  plan-1  C3   0.020
 SHI  plan-1  O31  0.020
 SHI  plan-1  C41  0.020
 SHI  plan-1  HC5  0.020
 SHI  plan-2  C42  0.020
 SHI  plan-2  C43  0.020
 SHI  plan-2  O41  0.020
 SHI  plan-2  O42  0.020

