# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 04:32:37 2020
#   Inital geometry file: a 71 line input string
#   Ligand name: (2R)-2-[(R)-amino(carboxy)methyl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1=C(N[C@H](SC1)[C@H](N)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
 2V0  2V0  '(2R)-2-[(R)-amino(carboxy)methyl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid'  ligand  27  15  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_2V0
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
 2V0  O    O  O     0  -0.438   3.5053   0.0681   1.2964
 2V0  C    C  C     0   0.530   3.1654  -0.0398   0.1448
 2V0  OXT  O  OH1   0  -0.580   3.8118   0.5062  -0.8722
 2V0  CA   C  CH1   0  -0.234   1.9505  -0.8546  -0.2940
 2V0  N    N  NH2   0  -0.767   1.9446  -2.1947   0.2434
 2V0  CB   C  CR16  0  -0.180   0.6920  -0.1033   0.1451
 2V0  NAH  N  NR16  0  -0.634  -0.4814  -0.8330  -0.1730
 2V0  SAI  S  S2    0  -0.018   0.6850   1.5716  -0.6275
 2V0  CAG  C  C     0  -0.627  -0.7917   2.0756   0.2781
 2V0  CAJ  C  CR6   0   0.070  -1.9175   1.0821   0.2413
 2V0  CAA  C  CH3   0  -0.711  -3.2313   1.7136   0.6060
 2V0  CAM  C  CR6   0   0.157  -1.7267  -0.2199  -0.0611
 2V0  CAK  C  C     0   0.493  -2.8784  -1.1399  -0.2676
 2V0  OAE  O  O     0  -0.435  -4.0089  -0.7911  -0.5086
 2V0  OAC  O  OH1   0  -0.594  -2.5220  -2.4178  -0.1964
 2V0  H1   H  HOH1  0   0.483   4.5757   1.0115  -0.5530
 2V0  H2   H  HCH1  0   0.284   1.9470  -0.9265  -1.3850
 2V0  H3   H  HNH2  0   0.366   2.7213  -2.7251  -0.1295
 2V0  H4   H  HNH2  0   0.353   2.0541  -2.1770   1.2501
 2V0  H6   H  HCR6  0   0.286   0.7256   0.0732   1.2255
 2V0  H7   H  HNR6  0   0.382  -0.3792  -1.4690  -0.9512
 2V0  H9   H  H     0   0.293  -0.5281   2.3257   1.3099
 2V0  H10  H  H     0   0.299  -1.1335   3.0047  -0.1854
 2V0  H12  H  HCH3  0   0.239  -3.0499   2.5450   1.2900
 2V0  H13  H  HCH3  0   0.248  -3.7292   2.1309  -0.2720
 2V0  H14  H  HCH3  0   0.249  -3.9261   1.0342   1.0905
 2V0  H16  H  HOH1  0   0.485  -3.2880  -2.9764  -0.3960

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
 2V0  CAA  CAJ  single  1.503  0.020  1.503
 2V0  OAE  CAK  double  1.207  0.020  1.207
 2V0  CAJ  CAG  single  1.502  0.020  1.502
 2V0  CAJ  CAM  double  1.350  0.020  1.350
 2V0  OAC  CAK  single  1.329  0.020  1.329
 2V0  CAK  CAM  single  1.488  0.020  1.488
 2V0  CAG  SAI  single  1.804  0.020  1.804
 2V0  CAM  NAH  single  1.393  0.020  1.393
 2V0  NAH  CB   single  1.418  0.020  1.418
 2V0  SAI  CB   single  1.844  0.020  1.844
 2V0  CB   CA   single  1.530  0.020  1.530
 2V0  O    C    double  1.206  0.020  1.206
 2V0  CA   C    single  1.527  0.020  1.527
 2V0  CA   N    single  1.444  0.020  1.444
 2V0  C    OXT  single  1.323  0.020  1.323
 2V0  OXT  H1   single  0.850  0.020  0.980
 2V0  CA   H2   single  0.970  0.020  1.090
 2V0  N    H3   single  0.890  0.020  1.040
 2V0  N    H4   single  0.890  0.020  1.040
 2V0  CB   H6   single  0.970  0.020  1.090
 2V0  NAH  H7   single  0.890  0.020  1.040
 2V0  CAG  H9   single  0.970  0.020  1.090
 2V0  CAG  H10  single  0.970  0.020  1.090
 2V0  CAA  H12  single  0.970  0.020  1.090
 2V0  CAA  H13  single  0.970  0.020  1.090
 2V0  CAA  H14  single  0.970  0.020  1.090
 2V0  OAC  H16  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
 2V0  CA   C    OXT  112.83  3.000
 2V0  OXT  C    O    124.03  3.000
 2V0  CA   C    O    123.12  3.000
 2V0  H1   OXT  C    110.30  3.000
 2V0  H2   CA   CB   108.42  3.000
 2V0  H2   CA   N    108.08  3.000
 2V0  CB   CA   N    110.22  3.000
 2V0  H2   CA   C    108.92  3.000
 2V0  N    CA   C    113.05  3.000
 2V0  CB   CA   C    108.05  3.000
 2V0  H4   N    H3   107.00  3.000
 2V0  H4   N    CA   110.69  3.000
 2V0  H3   N    CA   110.26  3.000
 2V0  H6   CB   SAI  105.48  3.000
 2V0  H6   CB   NAH  109.24  3.000
 2V0  SAI  CB   NAH  111.73  3.000
 2V0  H6   CB   CA   109.69  3.000
 2V0  SAI  CB   CA   109.20  3.000
 2V0  NAH  CB   CA   111.32  3.000
 2V0  H7   NAH  CAM  115.44  3.000
 2V0  H7   NAH  CB   114.40  3.000
 2V0  CAM  NAH  CB   119.70  3.000
 2V0  CAG  SAI  CB    92.67  3.000
 2V0  H10  CAG  H9   106.32  3.000
 2V0  H10  CAG  CAJ  108.51  3.000
 2V0  H9   CAG  CAJ  110.79  3.000
 2V0  H10  CAG  SAI  106.29  3.000
 2V0  H9   CAG  SAI  109.88  3.000
 2V0  CAJ  CAG  SAI  114.61  3.000
 2V0  CAM  CAJ  CAA  125.68  3.000
 2V0  CAM  CAJ  CAG  122.51  3.000
 2V0  CAA  CAJ  CAG  111.80  3.000
 2V0  H14  CAA  H13  107.81  3.000
 2V0  H14  CAA  H12  107.65  3.000
 2V0  H13  CAA  H12  106.76  3.000
 2V0  H14  CAA  CAJ  113.88  3.000
 2V0  H13  CAA  CAJ  111.35  3.000
 2V0  H12  CAA  CAJ  109.08  3.000
 2V0  CAK  CAM  CAJ  121.18  3.000
 2V0  CAK  CAM  NAH  114.12  3.000
 2V0  CAJ  CAM  NAH  124.67  3.000
 2V0  OAC  CAK  OAE  122.67  3.000
 2V0  OAC  CAK  CAM  112.30  3.000
 2V0  OAE  CAK  CAM  125.00  3.000
 2V0  H16  OAC  CAK  109.35  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
 2V0  CONST_01  H16  OAC  CAK  CAM   180.00   0.0  0
 2V0  CONST_02  H1   OXT  C    O       0.00   0.0  0
 2V0  Var_01    CAJ  CAM  NAH  CB      5.20  30.0  1
 2V0  Var_02    CAJ  CAG  SAI  CB    -48.07  30.0  1
 2V0  Var_03    CAM  CAJ  CAG  SAI    19.82  30.0  1
 2V0  Var_04    OAE  CAK  CAM  NAH  -162.77  30.0  2
 2V0  Var_05    H12  CAA  CAJ  CAG   -29.33  30.0  3

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
 2V0  chir_01  CA  CB   C    N   negativ
 2V0  chir_02  CB  SAI  NAH  CA  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
 2V0  plan-1  CB   0.020
 2V0  plan-1  NAH  0.020
 2V0  plan-1  CAM  0.020
 2V0  plan-1  H7   0.020
 2V0  plan-2  O    0.020
 2V0  plan-2  C    0.020
 2V0  plan-2  OXT  0.020
 2V0  plan-2  CA   0.020
 2V0  plan-2  H1   0.020
 2V0  plan-3  CAM  0.020
 2V0  plan-3  CAK  0.020
 2V0  plan-3  OAE  0.020
 2V0  plan-3  OAC  0.020
 2V0  plan-3  H16  0.020

