# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 14:22:21 2022
#   Inital geometry file: a 65 line input string
#   Ligand name: (2R)-2-[(R)-amino(carboxy)methyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H]([C@@H]1NC(=CCS1)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
 2UZ  2UZ  '(2R)-2-[(R)-amino(carboxy)methyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid'  ligand  22  14  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_2UZ
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
 2UZ  O    O  O      0  -0.609   3.4217  -0.3288   1.0299
 2UZ  C    C  C      0   0.414   2.9955  -0.2668  -0.1410
 2UZ  OXT  O  OC    -1  -0.601   3.5367   0.2959  -1.1088
 2UZ  CA   C  CH1    0  -0.230   1.6352  -0.9562  -0.3932
 2UZ  N    N  NH2    0  -0.791   1.6621  -2.2952   0.1752
 2UZ  CB   C  CH1    0  -0.170   0.5080  -0.0935   0.1866
 2UZ  NAH  N  NH1    0  -0.647  -0.7678  -0.6534  -0.1228
 2UZ  SAI  S  S2     0  -0.061   0.6380   1.6604  -0.3755
 2UZ  CAG  C  CH2    0  -0.588  -0.7558   2.2116   0.6578
 2UZ  CAF  C  C1     0  -0.330  -1.9571   1.3385   0.4914
 2UZ  CAL  C  C      0   0.148  -1.9294   0.0677   0.0590
 2UZ  CAJ  C  C      0   0.387  -3.2056  -0.6817  -0.3180
 2UZ  OAD  O  O      0  -0.607  -3.0358  -1.7368  -0.9623
 2UZ  OAB  O  OC    -1  -0.589  -4.2898  -0.1766   0.0205
 2UZ  H2   H  HCH1   0   0.216   1.4710  -1.0368  -1.4733
 2UZ  H3   H  HNH2   0   0.333   1.9613  -2.2179   1.1400
 2UZ  H4   H  HNH2   0   0.336   0.7307  -2.6920   0.1959
 2UZ  H6   H  HCH1   0   0.255   0.6289  -0.0467   1.2740
 2UZ  H7   H  HCH2   0   0.264  -0.4176   2.2801   1.6959
 2UZ  H8   H  HCH2   0   0.269  -0.9895   3.2308   0.3428
 2UZ  H9   H  H      0   0.237  -2.9239   1.7913   0.6678
 2UZ  H10  H  HNH1   0   0.364  -0.8135  -1.2847  -0.9099

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
 2UZ  O    C    deloc   1.248  0.020  1.248
 2UZ  C    OXT  deloc   1.243  0.020  1.243
 2UZ  CA   N    single  1.455  0.020  1.455
 2UZ  CA   C    single  1.546  0.020  1.546
 2UZ  CA   H2   single  0.970  0.020  1.090
 2UZ  N    H3   single  0.890  0.020  1.040
 2UZ  N    H4   single  0.890  0.020  1.040
 2UZ  CB   CA   single  1.533  0.020  1.533
 2UZ  CB   H6   single  0.970  0.020  1.090
 2UZ  NAH  CB   single  1.427  0.020  1.427
 2UZ  SAI  CB   single  1.846  0.020  1.846
 2UZ  CAG  SAI  single  1.820  0.020  1.820
 2UZ  CAG  H7   single  0.970  0.020  1.090
 2UZ  CAG  H8   single  0.970  0.020  1.090
 2UZ  CAF  CAG  single  1.494  0.020  1.494
 2UZ  CAF  CAL  double  1.343  0.020  1.343
 2UZ  CAL  NAH  single  1.379  0.020  1.379
 2UZ  CAJ  CAL  single  1.527  0.020  1.527
 2UZ  CAJ  OAB  deloc   1.243  0.020  1.243
 2UZ  OAD  CAJ  deloc   1.248  0.020  1.248
 2UZ  CAF  H9   single  0.930  0.020  1.080
 2UZ  NAH  H10  single  0.890  0.020  1.040

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
 2UZ  CA   C    OXT  117.25  3.000
 2UZ  CA   C    O    115.57  3.000
 2UZ  OXT  C    O    127.18  3.000
 2UZ  H2   CA   CB   107.71  3.000
 2UZ  CB   CA   N    112.56  3.000
 2UZ  H2   CA   N    108.67  3.000
 2UZ  CB   CA   C    109.53  3.000
 2UZ  H2   CA   C    109.00  3.000
 2UZ  N    CA   C    109.29  3.000
 2UZ  H4   N    H3   106.38  3.000
 2UZ  H4   N    CA   110.59  3.000
 2UZ  H3   N    CA   107.89  3.000
 2UZ  H6   CB   SAI  104.71  3.000
 2UZ  SAI  CB   NAH  111.69  3.000
 2UZ  H6   CB   NAH  109.31  3.000
 2UZ  SAI  CB   CA   111.57  3.000
 2UZ  NAH  CB   CA   110.76  3.000
 2UZ  H6   CB   CA   108.56  3.000
 2UZ  H10  NAH  CAL  113.04  3.000
 2UZ  H10  NAH  CB   117.04  3.000
 2UZ  CAL  NAH  CB   121.27  3.000
 2UZ  CAG  SAI  CB    93.49  3.000
 2UZ  H8   CAG  H7   106.35  3.000
 2UZ  H8   CAG  CAF  109.94  3.000
 2UZ  H7   CAG  CAF  113.00  3.000
 2UZ  CAF  CAG  SAI  112.04  3.000
 2UZ  H8   CAG  SAI  106.42  3.000
 2UZ  H7   CAG  SAI  108.72  3.000
 2UZ  H9   CAF  CAL  117.84  3.000
 2UZ  H9   CAF  CAG  117.10  3.000
 2UZ  CAL  CAF  CAG  124.91  3.000
 2UZ  CAJ  CAL  CAF  121.78  3.000
 2UZ  CAJ  CAL  NAH  114.50  3.000
 2UZ  CAF  CAL  NAH  123.69  3.000
 2UZ  OAB  CAJ  OAD  127.07  3.000
 2UZ  OAD  CAJ  CAL  115.38  3.000
 2UZ  OAB  CAJ  CAL  117.53  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
 2UZ  Var_01  CAF  CAL  NAH  CB     2.11  30.0  1
 2UZ  Var_02  CAF  CAG  SAI  CB   -49.52  30.0  1
 2UZ  Var_03  CAG  CAF  CAL  NAH    8.80  30.0  1
 2UZ  Var_04  CAL  CAF  CAG  SAI   22.94  30.0  1
 2UZ  Var_05  OAB  CAJ  CAL  NAH  168.67  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
 2UZ  chir_01  CA  N    C    CB  positiv
 2UZ  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
 2UZ  plan-1  CB   0.020
 2UZ  plan-1  NAH  0.020
 2UZ  plan-1  CAL  0.020
 2UZ  plan-1  H10  0.020
 2UZ  plan-2  O    0.020
 2UZ  plan-2  C    0.020
 2UZ  plan-2  OXT  0.020
 2UZ  plan-2  CA   0.020
 2UZ  plan-3  CAL  0.020
 2UZ  plan-3  CAJ  0.020
 2UZ  plan-3  OAD  0.020
 2UZ  plan-3  OAB  0.020

