# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 10:06:26 2020
#   Inital geometry file: a 96 line input string
#   Ligand name: (2~{R})-~{N}-[5-(3-aminophenyl)-4-ethanoyl-1,3-thiazol-2-yl]-2-azanyl-propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](N)C(=O)Nc1sc(c2cccc(N)c2)c(n1)C(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
 G6B  G6B  (2~{R})-~{N}-[5-(3-aminophenyl)-4-ethanoyl-1,3-thiazol-2-yl]-2-azanyl-propanamide  ligand  37  21  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_G6B
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
 G6B  N    N  NH2   0  -0.779  -6.1964  -0.2270  -0.8195
 G6B  CA   C  CH1   0  -0.251  -5.1001  -0.8744  -0.1295
 G6B  C    C  C     0   0.548  -3.8737   0.0243  -0.2055
 G6B  O    O  O     0  -0.419  -3.9397   1.2294  -0.2437
 G6B  CB   C  CH3   0  -0.664  -5.3726  -1.2056   1.3436
 G6B  CAG  C  CR16  0  -0.242   4.4669   0.3190   1.4417
 G6B  CAH  C  CR16  0  -0.330   5.1274  -0.6081   0.6515
 G6B  CAI  C  CR16  0  -0.306   3.1214   0.5947   1.2545
 G6B  CAJ  C  CR16  0  -0.374   3.0847  -1.0142  -0.5457
 G6B  CAN  C  C     0   0.322   0.7895   2.6426  -0.3932
 G6B  CAP  C  CR6   0   0.327   4.4429  -1.2950  -0.3579
 G6B  CAQ  C  CR6   0   0.083   2.4313  -0.0747   0.2458
 G6B  CAR  C  CR5   0   0.295  -1.4224  -0.1393  -0.1215
 G6B  CAS  C  CR5   0   0.249   0.2518   1.2783  -0.1715
 G6B  CAT  C  CR5   0  -0.262   0.9937   0.1500   0.0523
 G6B  NAK  N  N     0  -0.399  -1.1034   1.0971  -0.2607
 G6B  NAL  N  NH1   0  -0.721  -2.6878  -0.6729  -0.1686
 G6B  OAE  O  O     0  -0.385   1.9788   2.8377  -0.5195
 G6B  SAM  S  S2    0   0.251  -0.0736  -1.2031   0.1551
 G6B  H1   H  HNH2  0   0.356  -6.9881  -0.8574  -0.8375
 G6B  H2   H  HNH2  0   0.345  -6.4988   0.5854  -0.2951
 G6B  H4   H  HCH1  0   0.268  -4.8827  -1.8073  -0.6576
 G6B  H5   H  HCH3  0   0.248  -6.2274  -1.8781   1.4155
 G6B  H6   H  HCH3  0   0.233  -4.5251  -1.6944   1.8262
 G6B  H7   H  HCH3  0   0.234  -5.6064  -0.2988   1.9043
 G6B  H8   H  HCH3  0   0.264  -0.8307   3.7754   0.4373
 G6B  H9   H  HCH3  0   0.257   0.2762   4.7096  -0.5950
 G6B  H10  H  HCH3  0   0.268  -0.9104   3.5875  -1.2969
 G6B  H11  H  HCR6  0   0.256   5.0149   0.8320   2.2216
 G6B  H12  H  HCR6  0   0.260   6.1788  -0.8099   0.8187
 G6B  H13  H  HCR6  0   0.245   2.6121   1.3085   1.8869
 G6B  H14  H  HCR6  0   0.260   2.5411  -1.5264  -1.3318
 G6B  H15  H  HNH2  0   0.381   6.0736  -2.1743  -1.1862
 G6B  H16  H  HNH2  0   0.380   4.6466  -2.4757  -1.9978
 G6B  H17  H  HNH1  0   0.432  -2.7533  -1.6801  -0.1679
 G6B  NAC  N  NH2   0  -0.862   5.0728  -2.2593  -1.1112
 G6B  CAA  C  CH3   0  -0.766  -0.2219   3.7513  -0.4674

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
 G6B  NAC  CAP  single    1.376  0.020  1.376
 G6B  CAP  CAH  aromatic  1.400  0.020  1.400
 G6B  CAP  CAJ  aromatic  1.400  0.020  1.400
 G6B  CAH  CAG  aromatic  1.386  0.020  1.386
 G6B  CAJ  CAQ  aromatic  1.391  0.020  1.391
 G6B  CAG  CAI  aromatic  1.386  0.020  1.386
 G6B  CAA  CAN  single    1.502  0.020  1.502
 G6B  CAQ  CAI  aromatic  1.393  0.020  1.393
 G6B  CAQ  CAT  single    1.468  0.020  1.468
 G6B  CAT  SAM  aromatic  1.726  0.020  1.726
 G6B  CAT  CAS  aromatic  1.369  0.020  1.369
 G6B  CAN  CAS  single    1.483  0.020  1.483
 G6B  CAN  OAE  double    1.212  0.020  1.212
 G6B  SAM  CAR  aromatic  1.740  0.020  1.740
 G6B  CAS  NAK  aromatic  1.370  0.020  1.370
 G6B  NAK  CAR  aromatic  1.285  0.020  1.285
 G6B  CAR  NAL  single    1.374  0.020  1.374
 G6B  O    C    double    1.208  0.020  1.208
 G6B  NAL  C    single    1.376  0.020  1.376
 G6B  C    CA   single    1.522  0.020  1.522
 G6B  CB   CA   single    1.534  0.020  1.534
 G6B  CA   N    single    1.448  0.020  1.448
 G6B  N    H1   single    0.890  0.020  1.040
 G6B  N    H2   single    0.890  0.020  1.040
 G6B  CA   H4   single    0.970  0.020  1.090
 G6B  CB   H5   single    0.970  0.020  1.090
 G6B  CB   H6   single    0.970  0.020  1.090
 G6B  CB   H7   single    0.970  0.020  1.090
 G6B  CAA  H8   single    0.970  0.020  1.090
 G6B  CAA  H9   single    0.970  0.020  1.090
 G6B  CAA  H10  single    0.970  0.020  1.090
 G6B  CAG  H11  single    0.930  0.020  1.080
 G6B  CAH  H12  single    0.930  0.020  1.080
 G6B  CAI  H13  single    0.930  0.020  1.080
 G6B  CAJ  H14  single    0.930  0.020  1.080
 G6B  NAC  H15  single    0.890  0.020  1.040
 G6B  NAC  H16  single    0.890  0.020  1.040
 G6B  NAL  H17  single    0.860  0.020  1.020

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
 G6B  H2   N    H1   105.97  3.000
 G6B  H2   N    CA   109.74  3.000
 G6B  H1   N    CA   108.80  3.000
 G6B  H4   CA   CB   108.34  3.000
 G6B  H4   CA   C    108.62  3.000
 G6B  CB   CA   C    108.57  3.000
 G6B  H4   CA   N    107.56  3.000
 G6B  CB   CA   N    114.81  3.000
 G6B  C    CA   N    108.80  3.000
 G6B  NAL  C    O    123.61  3.000
 G6B  NAL  C    CA   113.19  3.000
 G6B  O    C    CA   123.14  3.000
 G6B  H7   CB   H6   108.15  3.000
 G6B  H7   CB   H5   108.10  3.000
 G6B  H6   CB   H5   107.68  3.000
 G6B  H7   CB   CA   110.60  3.000
 G6B  H6   CB   CA   112.55  3.000
 G6B  H5   CB   CA   109.62  3.000
 G6B  H11  CAG  CAI  119.63  3.000
 G6B  H11  CAG  CAH  119.12  3.000
 G6B  CAI  CAG  CAH  121.25  3.000
 G6B  H12  CAH  CAP  119.63  3.000
 G6B  H12  CAH  CAG  119.94  3.000
 G6B  CAP  CAH  CAG  120.42  3.000
 G6B  H13  CAI  CAQ  120.49  3.000
 G6B  H13  CAI  CAG  120.63  3.000
 G6B  CAQ  CAI  CAG  118.88  3.000
 G6B  H14  CAJ  CAQ  119.72  3.000
 G6B  H14  CAJ  CAP  119.27  3.000
 G6B  CAQ  CAJ  CAP  120.99  3.000
 G6B  OAE  CAN  CAS  121.30  3.000
 G6B  OAE  CAN  CAA  122.46  3.000
 G6B  CAS  CAN  CAA  116.24  3.000
 G6B  NAC  CAP  CAJ  120.75  3.000
 G6B  CAJ  CAP  CAH  118.22  3.000
 G6B  NAC  CAP  CAH  120.98  3.000
 G6B  CAT  CAQ  CAJ  119.23  3.000
 G6B  CAT  CAQ  CAI  120.46  3.000
 G6B  CAJ  CAQ  CAI  120.23  3.000
 G6B  SAM  CAR  NAL  118.81  3.000
 G6B  NAL  CAR  NAK  126.78  3.000
 G6B  SAM  CAR  NAK  114.41  3.000
 G6B  NAK  CAS  CAT  115.96  3.000
 G6B  NAK  CAS  CAN  118.06  3.000
 G6B  CAT  CAS  CAN  125.89  3.000
 G6B  SAM  CAT  CAS  108.71  3.000
 G6B  CAS  CAT  CAQ  132.73  3.000
 G6B  SAM  CAT  CAQ  118.53  3.000
 G6B  CAS  NAK  CAR  111.46  3.000
 G6B  H17  NAL  CAR  116.56  3.000
 G6B  H17  NAL  C    116.73  3.000
 G6B  CAR  NAL  C    126.71  3.000
 G6B  CAT  SAM  CAR   89.46  3.000
 G6B  H16  NAC  H15  111.90  3.000
 G6B  H16  NAC  CAP  116.02  3.000
 G6B  H15  NAC  CAP  115.88  3.000
 G6B  H10  CAA  H9   109.40  3.000
 G6B  H10  CAA  H8   106.37  3.000
 G6B  H9   CAA  H8   109.48  3.000
 G6B  H10  CAA  CAN  110.59  3.000
 G6B  H9   CAA  CAN  110.35  3.000
 G6B  H8   CAA  CAN  110.56  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
 G6B  CONST_01  CAJ  CAP  CAH  CAG     0.00   0.0  0
 G6B  CONST_02  CAJ  CAQ  CAI  CAG     0.00   0.0  0
 G6B  CONST_03  CAT  CAQ  CAI  CAG   180.00   0.0  0
 G6B  CONST_04  CAQ  CAJ  CAP  CAH     0.00   0.0  0
 G6B  CONST_05  CAQ  CAI  CAG  CAH     0.00   0.0  0
 G6B  CONST_06  CAP  CAH  CAG  CAI     0.00   0.0  0
 G6B  CONST_07  CAP  CAJ  CAQ  CAI     0.00   0.0  0
 G6B  CONST_12  CAT  CAQ  CAJ  CAP   180.00   0.0  0
 G6B  CONST_13  CAR  SAM  CAT  CAQ   180.00   0.0  0
 G6B  CONST_14  NAK  CAS  CAT  CAQ   180.00   0.0  0
 G6B  CONST_15  CAS  CAT  SAM  CAR     0.00   0.0  0
 G6B  CONST_16  CAT  CAS  NAK  CAR     0.00   0.0  0
 G6B  CONST_17  SAM  CAR  NAK  CAS     0.00   0.0  0
 G6B  CONST_18  NAK  CAR  SAM  CAT     0.00   0.0  0
 G6B  CONST_19  SAM  CAT  CAS  NAK     0.00   0.0  0
 G6B  CONST_20  NAC  CAP  CAH  CAG   180.00   0.0  0
 G6B  CONST_21  CAQ  CAT  CAS  CAN     0.00   0.0  0
 G6B  CONST_22  SAM  CAT  CAS  CAN   180.00   0.0  0
 G6B  CONST_23  CAR  NAK  CAS  CAN   180.00   0.0  0
 G6B  CONST_24  NAC  CAP  CAJ  CAQ   180.00   0.0  0
 G6B  CONST_25  NAL  CAR  NAK  CAS   180.00   0.0  0
 G6B  CONST_26  NAL  CAR  SAM  CAT   180.00   0.0  0
 G6B  CONST_27  H14  CAJ  CAP  CAH   180.00   0.0  0
 G6B  CONST_28  H13  CAI  CAG  CAH   180.00   0.0  0
 G6B  CONST_29  H12  CAH  CAG  CAI   180.00   0.0  0
 G6B  CONST_30  H11  CAG  CAH  CAP   180.00   0.0  0
 G6B  CONST_31  SAM  CAR  NAL  C     180.00   0.0  0
 G6B  CONST_32  NAK  CAR  NAL  C       0.00   0.0  0
 G6B  CONST_35  H17  NAL  CAR  NAK   180.00   0.0  0
 G6B  CONST_36  CAR  NAL  C    CA    180.00   0.0  0
 G6B  CONST_37  CAR  NAL  C    O       0.00   0.0  0
 G6B  Var_01    CAT  CAS  CAN  CAA  -173.48  30.0  2
 G6B  Var_02    H8   CAA  CAN  CAS    56.69  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
 G6B  chir_01  CA  C  CB  N  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
 G6B  plan-1  CAN  0.020
 G6B  plan-1  CAQ  0.020
 G6B  plan-1  CAR  0.020
 G6B  plan-1  CAS  0.020
 G6B  plan-1  CAT  0.020
 G6B  plan-1  NAK  0.020
 G6B  plan-1  NAL  0.020
 G6B  plan-1  SAM  0.020
 G6B  plan-2  CAG  0.020
 G6B  plan-2  CAH  0.020
 G6B  plan-2  CAI  0.020
 G6B  plan-2  CAJ  0.020
 G6B  plan-2  CAP  0.020
 G6B  plan-2  CAQ  0.020
 G6B  plan-2  CAT  0.020
 G6B  plan-2  H11  0.020
 G6B  plan-2  H12  0.020
 G6B  plan-2  H13  0.020
 G6B  plan-2  H14  0.020
 G6B  plan-2  NAC  0.020
 G6B  plan-3  CA   0.020
 G6B  plan-3  C    0.020
 G6B  plan-3  O    0.020
 G6B  plan-3  CAR  0.020
 G6B  plan-3  NAL  0.020
 G6B  plan-3  H17  0.020
 G6B  plan-4  CAP  0.020
 G6B  plan-4  H15  0.020
 G6B  plan-4  H16  0.020
 G6B  plan-4  NAC  0.020
 G6B  plan-5  CAN  0.020
 G6B  plan-5  CAS  0.020
 G6B  plan-5  OAE  0.020
 G6B  plan-5  CAA  0.020

