# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 31 20:12:09 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  25  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  -0.608   3.6184  -0.2217   1.1574
 2V0  C    C  C      0   0.395   3.2227  -0.0876  -0.0185
 2V0  OXT  O  OC    -1  -0.608   3.7397   0.6150  -0.9082
 2V0  CA   C  CH1    0  -0.217   1.9362  -0.8574  -0.3956
 2V0  N    N  NH2    0  -0.793   1.8475  -2.2018   0.1609
 2V0  CB   C  CH1    0  -0.177   0.7094  -0.0814   0.0890
 2V0  NAH  N  NH1    0  -0.646  -0.4816  -0.7342  -0.3506
 2V0  SAI  S  S2     0  -0.029   0.7171   1.6196  -0.5612
 2V0  CAG  C  CH2    0  -0.608  -0.8157   2.1118   0.2683
 2V0  CAJ  C  C      0   0.003  -1.9353   1.1054   0.2069
 2V0  CAA  C  CH3    0  -0.706  -3.2572   1.7313   0.5522
 2V0  CAM  C  C      0   0.108  -1.7309  -0.1948  -0.0861
 2V0  CAK  C  C      0   0.374  -2.8343  -1.2512  -0.2095
 2V0  OAE  O  O      0  -0.583  -3.9790  -0.8831  -0.5246
 2V0  OAC  O  OC    -1  -0.606  -2.4670  -2.4268   0.0028
 2V0  H2   H  HCH1   0   0.222   1.8650  -0.9340  -1.4841
 2V0  H3   H  HNH2   0   0.349   2.4935  -2.8070  -0.3305
 2V0  H4   H  HNH2   0   0.333   2.1889  -2.1596   1.1152
 2V0  H6   H  HCH1   0   0.239   0.7545   0.0082   1.1855
 2V0  H7   H  HNH1   0   0.358  -0.4528  -1.7351  -0.2043
 2V0  H9   H  HCH2   0   0.262  -0.5939   2.3833   1.3059
 2V0  H10  H  HCH2   0   0.266  -1.1315   3.0376  -0.2226
 2V0  H12  H  HCH3   0   0.211  -3.1350   2.3978   1.4115
 2V0  H13  H  HCH3   0   0.216  -3.6344   2.3552  -0.2650
 2V0  H14  H  HCH3   0   0.244  -4.0254   1.0049   0.7918

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  deloc   1.243  0.020  1.243
 2V0  CAJ  CAG  single  1.507  0.020  1.507
 2V0  CAJ  CAM  double  1.348  0.020  1.348
 2V0  OAC  CAK  deloc   1.250  0.020  1.250
 2V0  CAK  CAM  single  1.533  0.020  1.533
 2V0  CAG  SAI  single  1.811  0.020  1.811
 2V0  CAM  NAH  single  1.386  0.020  1.386
 2V0  NAH  CB   single  1.427  0.020  1.427
 2V0  SAI  CB   single  1.821  0.020  1.821
 2V0  CB   CA   single  1.530  0.020  1.530
 2V0  O    C    deloc   1.248  0.020  1.248
 2V0  CA   C    single  1.546  0.020  1.546
 2V0  CA   N    single  1.458  0.020  1.458
 2V0  C    OXT  deloc   1.246  0.020  1.246
 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

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  116.86  3.000
 2V0  OXT  C    O    127.01  3.000
 2V0  CA   C    O    116.11  3.000
 2V0  H2   CA   CB   107.37  3.000
 2V0  H2   CA   N    108.14  3.000
 2V0  CB   CA   N    107.33  3.000
 2V0  H2   CA   C    109.38  3.000
 2V0  N    CA   C    114.63  3.000
 2V0  CB   CA   C    109.72  3.000
 2V0  H4   N    H3   105.46  3.000
 2V0  H4   N    CA   107.48  3.000
 2V0  H3   N    CA   109.10  3.000
 2V0  H6   CB   SAI  106.22  3.000
 2V0  H6   CB   NAH  112.21  3.000
 2V0  SAI  CB   NAH  108.71  3.000
 2V0  H6   CB   CA   108.89  3.000
 2V0  SAI  CB   CA   110.93  3.000
 2V0  NAH  CB   CA   109.84  3.000
 2V0  H7   NAH  CAM  112.51  3.000
 2V0  H7   NAH  CB   112.59  3.000
 2V0  CAM  NAH  CB   121.01  3.000
 2V0  CAG  SAI  CB    94.98  3.000
 2V0  H10  CAG  H9   105.88  3.000
 2V0  H10  CAG  CAJ  109.41  3.000
 2V0  H9   CAG  CAJ  110.78  3.000
 2V0  H10  CAG  SAI  105.58  3.000
 2V0  H9   CAG  SAI  109.26  3.000
 2V0  CAJ  CAG  SAI  115.38  3.000
 2V0  CAM  CAJ  CAA  125.79  3.000
 2V0  CAM  CAJ  CAG  122.71  3.000
 2V0  CAA  CAJ  CAG  111.47  3.000
 2V0  H14  CAA  H13  107.61  3.000
 2V0  H14  CAA  H12  108.28  3.000
 2V0  H13  CAA  H12  106.10  3.000
 2V0  H14  CAA  CAJ  113.27  3.000
 2V0  H13  CAA  CAJ  111.64  3.000
 2V0  H12  CAA  CAJ  109.63  3.000
 2V0  CAK  CAM  CAJ  124.97  3.000
 2V0  CAK  CAM  NAH  111.42  3.000
 2V0  CAJ  CAM  NAH  123.59  3.000
 2V0  OAC  CAK  OAE  126.32  3.000
 2V0  OAC  CAK  CAM  115.03  3.000
 2V0  OAE  CAK  CAM  118.64  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  Var_01  CAJ  CAM  NAH  CB     21.02  30.0  1
 2V0  Var_02  CAJ  CAG  SAI  CB    -43.79  30.0  1
 2V0  Var_03  CAM  CAJ  CAG  SAI    18.36  30.0  1
 2V0  Var_04  OAE  CAK  CAM  NAH  -152.05  30.0  2
 2V0  Var_05  H12  CAA  CAJ  CAG   -42.64  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-3  CAM  0.020
 2V0  plan-3  CAK  0.020
 2V0  plan-3  OAE  0.020
 2V0  plan-3  OAC  0.020

