# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 06:05:21 2020
#   Inital geometry file: a 65 line input string
#   Ligand name: (5S)-5-[(2S)-2-amino-2-carboxyethyl]-4,5-dihydroisoxazole-3-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](C[C@H]1CC(=NO1)C(O)=O)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
 DA3  DA3  '(5S)-5-[(2S)-2-amino-2-carboxyethyl]-4,5-dihydroisoxazole-3-carboxylic acid'  ligand  24  14  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_DA3
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
 DA3  N1    N  NH2   0  -0.787  -0.0172   1.6984   2.8452
 DA3  C2    C  CH1   0  -0.215  -0.3288   0.3977   2.2991
 DA3  C1    C  C     0   0.547  -0.1936  -0.6458   3.3909
 DA3  O1    O  O     0  -0.435   0.3772  -0.4745   4.4372
 DA3  O2    O  OH1   0  -0.594  -0.7583  -1.7969   3.0450
 DA3  O3    O  O     0  -0.385  -0.8849   1.1014  -0.5105
 DA3  O4    O  O     0  -0.423   1.1711  -1.0653  -3.8604
 DA3  N2    N  N     0  -0.057  -1.0795   0.4443  -1.6699
 DA3  C3    C  CH2   0  -0.468   0.5263  -0.0446   1.0941
 DA3  C4    C  CR15  0  -0.006   0.4913   0.9343  -0.0655
 DA3  C5    C  CH2   0  -0.555   1.2128   0.4083  -1.3041
 DA3  C6    C  CR5   0   0.092   0.0311   0.0338  -2.1339
 DA3  C7    C  C     0   0.523   0.1135  -0.7033  -3.4089
 DA3  O5    O  OH1   0  -0.582  -1.0618  -0.9093  -3.9731
 DA3  HN11  H  HNH2  0   0.360  -0.2545   2.4223   2.1805
 DA3  HN12  H  HNH2  0   0.349   0.9747   1.7856   3.0300
 DA3  H2    H  HCH1  0   0.283  -1.3781   0.4059   1.9902
 DA3  HO2   H  HOH1  0   0.482  -0.6158  -2.4598   3.7375
 DA3  H31   H  HCH2  0   0.260   1.5713  -0.1433   1.4059
 DA3  H32   H  HCH2  0   0.259   0.2075  -1.0290   0.7400
 DA3  H4    H  HCR5  0   0.270   0.8490   1.9196   0.2340
 DA3  H51   H  HCH2  0   0.299   1.8137   1.1693  -1.8074
 DA3  H52   H  HCH2  0   0.291   1.8660  -0.4381  -1.0888
 DA3  HO5   H  HOH1  0   0.492  -0.9500  -1.3948  -4.8047

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
 DA3  N1  C2    single  1.445  0.020  1.445
 DA3  N1  HN11  single  0.890  0.020  1.040
 DA3  N1  HN12  single  0.890  0.020  1.040
 DA3  C2  C1    single  1.516  0.020  1.516
 DA3  C2  C3    single  1.542  0.020  1.542
 DA3  C2  H2    single  0.970  0.020  1.090
 DA3  C1  O1    double  1.204  0.020  1.204
 DA3  C1  O2    single  1.328  0.020  1.328
 DA3  O2  HO2   single  0.850  0.020  0.980
 DA3  O3  N2    single  1.347  0.020  1.347
 DA3  O3  C4    single  1.456  0.020  1.456
 DA3  O4  C7    double  1.206  0.020  1.206
 DA3  N2  C6    double  1.272  0.020  1.272
 DA3  C3  C4    single  1.518  0.020  1.518
 DA3  C3  H31   single  0.970  0.020  1.090
 DA3  C3  H32   single  0.970  0.020  1.090
 DA3  C4  C5    single  1.527  0.020  1.527
 DA3  C4  H4    single  0.970  0.020  1.090
 DA3  C5  C6    single  1.492  0.020  1.492
 DA3  C5  H51   single  0.970  0.020  1.090
 DA3  C5  H52   single  0.970  0.020  1.090
 DA3  C6  C7    single  1.475  0.020  1.475
 DA3  C7  O5    single  1.320  0.020  1.320
 DA3  O5  HO5   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
 DA3  HN12  N1  HN11  106.75  3.000
 DA3  HN12  N1  C2    110.96  3.000
 DA3  HN11  N1  C2    110.21  3.000
 DA3  H2    C2  C3    108.26  3.000
 DA3  H2    C2  C1    107.10  3.000
 DA3  C3    C2  C1    108.40  3.000
 DA3  H2    C2  N1    107.87  3.000
 DA3  C3    C2  N1    115.72  3.000
 DA3  C1    C2  N1    109.16  3.000
 DA3  O2    C1  O1    123.45  3.000
 DA3  O2    C1  C2    111.78  3.000
 DA3  O1    C1  C2    124.75  3.000
 DA3  HO2   O2  C1    110.14  3.000
 DA3  C4    O3  N2    110.10  3.000
 DA3  C6    N2  O3    110.20  3.000
 DA3  H32   C3  H31   106.82  3.000
 DA3  H32   C3  C4    109.05  3.000
 DA3  H31   C3  C4    107.32  3.000
 DA3  H32   C3  C2    110.45  3.000
 DA3  H31   C3  C2    109.42  3.000
 DA3  C4    C3  C2    113.52  3.000
 DA3  H4    C4  C5    112.28  3.000
 DA3  H4    C4  C3    111.44  3.000
 DA3  C5    C4  C3    112.75  3.000
 DA3  H4    C4  O3    106.88  3.000
 DA3  C5    C4  O3    103.78  3.000
 DA3  C3    C4  O3    109.23  3.000
 DA3  H52   C5  H51   107.59  3.000
 DA3  H52   C5  C6    112.92  3.000
 DA3  H51   C5  C6    110.75  3.000
 DA3  H52   C5  C4    112.97  3.000
 DA3  H51   C5  C4    113.18  3.000
 DA3  C6    C5  C4     99.40  3.000
 DA3  C7    C6  C5    124.20  3.000
 DA3  C7    C6  N2    121.70  3.000
 DA3  C5    C6  N2    114.07  3.000
 DA3  O5    C7  C6    113.44  3.000
 DA3  O5    C7  O4    125.04  3.000
 DA3  C6    C7  O4    121.52  3.000
 DA3  HO5   O5  C7    110.02  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
 DA3  CONST_01  HO5  O5  C7  C6  180.00   0.0  0
 DA3  CONST_02  HO2  O2  C1  C2  180.00   0.0  0
 DA3  Var_01    C5   C6  N2  O3   -1.21  30.0  1
 DA3  Var_02    C4   C5  C6  N2   10.23  30.0  1
 DA3  Var_03    N2   C6  C7  O4  178.34  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
 DA3  chir_01  C2  N1  C1  C3  positiv
 DA3  chir_02  C4  O3  C3  C5  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
 DA3  plan-1  C2   0.020
 DA3  plan-1  C1   0.020
 DA3  plan-1  O1   0.020
 DA3  plan-1  O2   0.020
 DA3  plan-1  HO2  0.020
 DA3  plan-2  O4   0.020
 DA3  plan-2  C6   0.020
 DA3  plan-2  C7   0.020
 DA3  plan-2  O5   0.020
 DA3  plan-2  HO5  0.020

