# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 07:17:26 2020
#   Inital geometry file: a 91 line input string
#   Ligand name: (2R,5Z)-5-[(acetyloxy)methylidene]-2-[(1R)-1-(formylamino)-2-oxoethyl]-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)O\C=C1/CS[C@@H](N=C1C(O)=O)[C@H](NC=O)C=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
 2TV  2TV  '(2R,5Z)-5-[(acetyloxy)methylidene]-2-[(1R)-1-(formylamino)-2-oxoethyl]-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid'  ligand  32  20  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_2TV
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
 2TV  CAB  C  CH3   0  -0.776  -5.7597   1.7475  -0.3436
 2TV  CAP  C  C     0   0.581  -4.9300   0.5091  -0.3808
 2TV  OAD  O  O     0  -0.408  -5.2917  -0.5945  -0.6670
 2TV  OAN  O  O2    0  -0.445  -3.6425   0.7896  -0.0290
 2TV  CAI  C  C1    0   0.095  -2.7240  -0.1995   0.0123
 2TV  CAR  C  C     0  -0.059  -1.4636   0.0840   0.3630
 2TV  CAJ  C  CH2   0  -0.634  -1.0050   1.4706   0.6811
 2TV  SAO  S  S2    0   0.016   0.4804   1.8354  -0.2966
 2TV  CAS  C  C     0   0.184  -0.4431  -0.9679   0.3881
 2TV  CAQ  C  C     0   0.489  -0.8727  -2.4149   0.4893
 2TV  OAF  O  O     0  -0.419  -1.8076  -2.7735   1.1575
 2TV  OAE  O  OH1   0  -0.566  -0.0847  -3.2159  -0.1951
 2TV  NAL  N  N     0  -0.353   0.8137  -0.8007   0.4318
 2TV  CAU  C  CH1   0  -0.270   1.4492   0.4777   0.4336
 2TV  CAV  C  CH1   0  -0.135   2.7826   0.3786  -0.3210
 2TV  NAK  N  NH1   0  -0.600   3.5397  -0.7276   0.2058
 2TV  CAH  C  C1    0   0.266   4.8166  -0.9006  -0.1482
 2TV  OAC  O  O     0  -0.488   5.4433  -0.1015  -0.8252
 2TV  CAT  C  C1    0   0.151   3.5458   1.6891  -0.1301
 2TV  OAG  O  O     0  -0.363   3.9722   2.0367   0.9386
 2TV  H1   H  HCH3  0   0.273  -6.7750   1.5303  -0.6612
 2TV  H2   H  HCH3  0   0.286  -5.7792   2.1553   0.6679
 2TV  H3   H  HCH3  0   0.284  -5.3333   2.5129  -0.9924
 2TV  H7   H  HCH2  0   0.315  -1.7483   2.2241   0.4338
 2TV  H8   H  HCH2  0   0.310  -0.7623   1.5765   1.7403
 2TV  H9   H  HOH1  0   0.493  -0.3553  -4.1384  -0.0652
 2TV  H10  H  HCH1  0   0.320   1.6665   0.7319   1.4782
 2TV  H11  H  HCH1  0   0.294   2.5819   0.2397  -1.3893
 2TV  H12  H  HNH1  0   0.416   3.0357  -1.4801   0.6527
 2TV  H13  H  H     0   0.233   5.2505  -1.8307   0.2421
 2TV  H14  H  H     0   0.223   3.6324   2.3177  -1.0296
 2TV  H4   H  H     0   0.290  -3.0699  -1.1884  -0.2540

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
 2TV  CAB  H1   single  0.970  0.020  1.090
 2TV  CAB  H2   single  0.970  0.020  1.090
 2TV  CAB  H3   single  0.970  0.020  1.090
 2TV  CAP  CAB  single  1.491  0.020  1.491
 2TV  CAP  OAD  double  1.196  0.020  1.196
 2TV  OAN  CAI  single  1.350  0.020  1.350
 2TV  OAN  CAP  single  1.364  0.020  1.364
 2TV  CAR  CAS  single  1.466  0.020  1.466
 2TV  CAR  CAI  double  1.339  0.020  1.339
 2TV  CAJ  CAR  single  1.495  0.020  1.495
 2TV  CAJ  H7   single  0.970  0.020  1.090
 2TV  CAJ  H8   single  0.970  0.020  1.090
 2TV  SAO  CAU  single  1.821  0.020  1.821
 2TV  SAO  CAJ  single  1.815  0.020  1.815
 2TV  CAS  CAQ  single  1.513  0.020  1.513
 2TV  CAQ  OAF  double  1.204  0.020  1.204
 2TV  CAQ  OAE  single  1.316  0.020  1.316
 2TV  OAE  H9   single  0.850  0.020  0.980
 2TV  NAL  CAS  double  1.269  0.020  1.269
 2TV  CAU  NAL  single  1.428  0.020  1.428
 2TV  CAU  H10  single  0.970  0.020  1.090
 2TV  CAV  CAT  single  1.529  0.020  1.529
 2TV  CAV  CAU  single  1.535  0.020  1.535
 2TV  CAV  H11  single  0.970  0.020  1.090
 2TV  NAK  CAV  single  1.440  0.020  1.440
 2TV  NAK  H12  single  0.860  0.020  1.020
 2TV  CAH  NAK  single  1.336  0.020  1.336
 2TV  CAH  H13  single  0.930  0.020  1.080
 2TV  OAC  CAH  double  1.220  0.020  1.220
 2TV  CAT  OAG  double  1.202  0.020  1.202
 2TV  CAT  H14  single  0.930  0.020  1.080
 2TV  CAI  H4   single  0.930  0.020  1.080

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
 2TV  H3   CAB  H2   107.23  3.000
 2TV  H3   CAB  H1   109.39  3.000
 2TV  H2   CAB  H1   109.23  3.000
 2TV  H3   CAB  CAP  110.53  3.000
 2TV  H2   CAB  CAP  110.10  3.000
 2TV  H1   CAB  CAP  110.30  3.000
 2TV  OAN  CAP  OAD  122.48  3.000
 2TV  OAN  CAP  CAB  110.37  3.000
 2TV  OAD  CAP  CAB  127.15  3.000
 2TV  CAI  OAN  CAP  119.95  3.000
 2TV  H4   CAI  CAR  124.02  3.000
 2TV  H4   CAI  OAN  116.42  3.000
 2TV  CAR  CAI  OAN  119.56  3.000
 2TV  CAS  CAR  CAJ  116.64  3.000
 2TV  CAJ  CAR  CAI  122.76  3.000
 2TV  CAS  CAR  CAI  120.53  3.000
 2TV  H8   CAJ  H7   107.78  3.000
 2TV  H8   CAJ  SAO  108.73  3.000
 2TV  H7   CAJ  SAO  107.32  3.000
 2TV  SAO  CAJ  CAR  108.84  3.000
 2TV  H8   CAJ  CAR  111.39  3.000
 2TV  H7   CAJ  CAR  112.63  3.000
 2TV  CAU  SAO  CAJ   93.99  3.000
 2TV  NAL  CAS  CAQ  113.89  3.000
 2TV  NAL  CAS  CAR  126.57  3.000
 2TV  CAQ  CAS  CAR  119.33  3.000
 2TV  OAE  CAQ  OAF  124.93  3.000
 2TV  OAE  CAQ  CAS  112.17  3.000
 2TV  OAF  CAQ  CAS  122.87  3.000
 2TV  H9   OAE  CAQ  110.01  3.000
 2TV  CAU  NAL  CAS  123.99  3.000
 2TV  H10  CAU  CAV  108.12  3.000
 2TV  CAV  CAU  NAL  109.16  3.000
 2TV  H10  CAU  NAL  107.27  3.000
 2TV  CAV  CAU  SAO  108.25  3.000
 2TV  H10  CAU  SAO  108.33  3.000
 2TV  NAL  CAU  SAO  115.49  3.000
 2TV  H11  CAV  CAT  108.78  3.000
 2TV  H11  CAV  NAK  110.82  3.000
 2TV  CAT  CAV  NAK  110.51  3.000
 2TV  NAK  CAV  CAU  109.04  3.000
 2TV  H11  CAV  CAU  109.17  3.000
 2TV  CAT  CAV  CAU  108.48  3.000
 2TV  H12  NAK  CAH  119.84  3.000
 2TV  CAH  NAK  CAV  120.32  3.000
 2TV  H12  NAK  CAV  118.15  3.000
 2TV  H13  CAH  OAC  123.28  3.000
 2TV  OAC  CAH  NAK  123.57  3.000
 2TV  H13  CAH  NAK  113.15  3.000
 2TV  H14  CAT  OAG  122.24  3.000
 2TV  H14  CAT  CAV  115.27  3.000
 2TV  OAG  CAT  CAV  122.42  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
 2TV  CONST_01  H9   OAE  CAQ  CAS   180.00   0.0  0
 2TV  CONST_02  OAC  CAH  NAK  CAV     0.00   0.0  0
 2TV  CONST_03  H12  NAK  CAH  OAC   180.00   0.0  0
 2TV  Var_01    NAL  CAS  CAR  CAJ   -12.54  30.0  1
 2TV  Var_02    CAS  CAR  CAJ  SAO    48.45  30.0  1
 2TV  Var_03    OAF  CAQ  CAS  CAR   -37.20  30.0  2
 2TV  Var_04    CAR  CAI  OAN  CAP  -179.78  30.0  3
 2TV  Var_05    H1   CAB  CAP  OAD    -2.40  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
 2TV  chir_01  CAU  SAO  NAL  CAV  negativ
 2TV  chir_02  CAV  NAK  CAU  CAT  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
 2TV  plan-1  CAV  0.020
 2TV  plan-1  NAK  0.020
 2TV  plan-1  CAH  0.020
 2TV  plan-1  OAC  0.020
 2TV  plan-1  H12  0.020
 2TV  plan-1  H13  0.020
 2TV  plan-2  CAS  0.020
 2TV  plan-2  CAQ  0.020
 2TV  plan-2  OAF  0.020
 2TV  plan-2  OAE  0.020
 2TV  plan-2  H9   0.020
 2TV  plan-3  CAB  0.020
 2TV  plan-3  CAP  0.020
 2TV  plan-3  OAD  0.020
 2TV  plan-3  OAN  0.020
 2TV  plan-4  CAV  0.020
 2TV  plan-4  CAT  0.020
 2TV  plan-4  OAG  0.020
 2TV  plan-4  H14  0.020

