# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 05:10:21 2020
#   Inital geometry file: a 93 line input string
#   Ligand name: (2~{R})-2-azanyl-~{N}-[5-(5-azanylpyridin-3-yl)-4-ethanoyl-1,3-thiazol-2-yl]propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](N)C(=O)Nc1sc(c2cncc(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
 G6E  G6E  (2~{R})-2-azanyl-~{N}-[5-(5-azanylpyridin-3-yl)-4-ethanoyl-1,3-thiazol-2-yl]propanamide  ligand  36  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_G6E
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
 G6E  N    N  NH2   0  -0.779  -6.2141  -0.2621  -0.8935
 G6E  CA   C  CH1   0  -0.252  -5.1252  -0.8851  -0.1712
 G6E  C    C  C     0   0.548  -3.8932   0.0032  -0.2768
 G6E  O    O  O     0  -0.416  -3.9487   1.2006  -0.4171
 G6E  CB   C  CH3   0  -0.664  -5.4093  -1.1555   1.3125
 G6E  CAG  C  CR16  0  -0.144   5.0584  -0.5497   0.5917
 G6E  CAH  C  CR16  0  -0.104   3.1234   0.4795   1.2333
 G6E  CAI  C  CR16  0  -0.262   3.0799  -0.9797  -0.6613
 G6E  CAN  C  C     0   0.326   0.7729   2.6223  -0.2525
 G6E  CAP  C  CR6   0   0.256   4.4446  -1.2133  -0.4783
 G6E  CAQ  C  CR6   0  -0.006   2.4104  -0.1172   0.1949
 G6E  CAR  C  CR5   0   0.300  -1.4466  -0.1649  -0.0942
 G6E  CAS  C  CR5   0   0.255   0.2296   1.2502  -0.0992
 G6E  CAT  C  CR5   0  -0.270   0.9709   0.1096   0.0485
 G6E  NAJ  N  N     0  -0.385   4.4152   0.2630   1.4150
 G6E  NAK  N  N     0  -0.400  -1.1265   1.0772  -0.1711
 G6E  NAL  N  NH1   0  -0.721  -2.7123  -0.6934  -0.1415
 G6E  OAE  O  O     0  -0.387   1.9662   2.8199  -0.3305
 G6E  SAM  S  S2    0   0.256  -0.0953  -1.2467   0.0913
 G6E  H1   H  HNH2  0   0.356  -7.0072  -0.8910  -0.8940
 G6E  H2   H  HNH2  0   0.345  -6.5179   0.5708  -0.4034
 G6E  H4   H  HCH1  0   0.269  -4.9083  -1.8404  -0.6594
 G6E  H5   H  HCH3  0   0.249  -6.2718  -1.8155   1.4047
 G6E  H6   H  HCH3  0   0.233  -4.5706  -1.6339   1.8198
 G6E  H7   H  HCH3  0   0.235  -5.6365  -0.2250   1.8357
 G6E  H8   H  HCH3  0   0.258   0.2655   4.6925  -0.4283
 G6E  H9   H  HCH3  0   0.268  -0.9220   3.5827  -1.1514
 G6E  H10  H  HCH3  0   0.266  -0.8459   3.7451   0.5857
 G6E  H11  H  HCR6  0   0.264   6.1177  -0.6994   0.7789
 G6E  H12  H  HCR6  0   0.253   2.6246   1.1352   1.9371
 G6E  H13  H  HCR6  0   0.275   2.5526  -1.4584  -1.4787
 G6E  H14  H  HNH2  0   0.385   6.0379  -2.3624  -0.9814
 G6E  H15  H  HNH2  0   0.387   4.6408  -2.7150  -1.8286
 G6E  H16  H  HNH1  0   0.432  -2.7840  -1.6983  -0.0797
 G6E  NAC  N  NH2   0  -0.860   5.1625  -2.0096  -1.3336
 G6E  CAA  C  CH3   0  -0.767  -0.2352   3.7333  -0.3183

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
 G6E  NAC  CAP  single    1.371  0.020  1.371
 G6E  CAP  CAG  aromatic  1.401  0.020  1.401
 G6E  CAP  CAI  aromatic  1.397  0.020  1.397
 G6E  CAG  NAJ  aromatic  1.324  0.020  1.324
 G6E  CAI  CAQ  aromatic  1.388  0.020  1.388
 G6E  O    C    double    1.207  0.020  1.207
 G6E  NAJ  CAH  aromatic  1.322  0.020  1.322
 G6E  SAM  CAT  aromatic  1.726  0.020  1.726
 G6E  SAM  CAR  aromatic  1.741  0.020  1.741
 G6E  CAQ  CAH  aromatic  1.394  0.020  1.394
 G6E  CAQ  CAT  single    1.465  0.020  1.465
 G6E  CB   CA   single    1.535  0.020  1.535
 G6E  C    CA   single    1.523  0.020  1.523
 G6E  C    NAL  single    1.378  0.020  1.378
 G6E  CAT  CAS  aromatic  1.368  0.020  1.368
 G6E  CA   N    single    1.448  0.020  1.448
 G6E  CAR  NAL  single    1.372  0.020  1.372
 G6E  CAR  NAK  aromatic  1.285  0.020  1.285
 G6E  CAS  NAK  aromatic  1.369  0.020  1.369
 G6E  CAS  CAN  single    1.484  0.020  1.484
 G6E  CAA  CAN  single    1.502  0.020  1.502
 G6E  CAN  OAE  double    1.212  0.020  1.212
 G6E  N    H1   single    0.890  0.020  1.040
 G6E  N    H2   single    0.890  0.020  1.040
 G6E  CA   H4   single    0.970  0.020  1.090
 G6E  CB   H5   single    0.970  0.020  1.090
 G6E  CB   H6   single    0.970  0.020  1.090
 G6E  CB   H7   single    0.970  0.020  1.090
 G6E  CAA  H8   single    0.970  0.020  1.090
 G6E  CAA  H9   single    0.970  0.020  1.090
 G6E  CAA  H10  single    0.970  0.020  1.090
 G6E  CAG  H11  single    0.930  0.020  1.080
 G6E  CAH  H12  single    0.930  0.020  1.080
 G6E  CAI  H13  single    0.930  0.020  1.080
 G6E  NAC  H14  single    0.890  0.020  1.040
 G6E  NAC  H15  single    0.890  0.020  1.040
 G6E  NAL  H16  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
 G6E  H2   N    H1   106.03  3.000
 G6E  H2   N    CA   109.76  3.000
 G6E  H1   N    CA   108.80  3.000
 G6E  H4   CA   CB   108.31  3.000
 G6E  H4   CA   C    108.54  3.000
 G6E  CB   CA   C    108.64  3.000
 G6E  H4   CA   N    107.59  3.000
 G6E  C    CA   N    108.85  3.000
 G6E  CB   CA   N    114.77  3.000
 G6E  NAL  C    O    123.54  3.000
 G6E  NAL  C    CA   113.06  3.000
 G6E  O    C    CA   123.34  3.000
 G6E  H7   CB   H6   108.12  3.000
 G6E  H7   CB   H5   108.12  3.000
 G6E  H6   CB   H5   107.67  3.000
 G6E  H7   CB   CA   110.60  3.000
 G6E  H6   CB   CA   112.62  3.000
 G6E  H5   CB   CA   109.57  3.000
 G6E  H11  CAG  NAJ  116.84  3.000
 G6E  H11  CAG  CAP  119.58  3.000
 G6E  NAJ  CAG  CAP  123.58  3.000
 G6E  H12  CAH  NAJ  117.36  3.000
 G6E  H12  CAH  CAQ  120.49  3.000
 G6E  NAJ  CAH  CAQ  122.14  3.000
 G6E  H13  CAI  CAQ  120.33  3.000
 G6E  H13  CAI  CAP  120.02  3.000
 G6E  CAQ  CAI  CAP  119.64  3.000
 G6E  OAE  CAN  CAS  121.19  3.000
 G6E  OAE  CAN  CAA  122.52  3.000
 G6E  CAS  CAN  CAA  116.29  3.000
 G6E  NAC  CAP  CAI  121.80  3.000
 G6E  CAI  CAP  CAG  116.68  3.000
 G6E  NAC  CAP  CAG  121.47  3.000
 G6E  CAT  CAQ  CAI  120.58  3.000
 G6E  CAT  CAQ  CAH  120.73  3.000
 G6E  CAI  CAQ  CAH  118.62  3.000
 G6E  SAM  CAR  NAL  118.70  3.000
 G6E  NAL  CAR  NAK  126.86  3.000
 G6E  SAM  CAR  NAK  114.44  3.000
 G6E  NAK  CAS  CAT  115.91  3.000
 G6E  NAK  CAS  CAN  118.31  3.000
 G6E  CAT  CAS  CAN  125.71  3.000
 G6E  SAM  CAT  CAS  108.85  3.000
 G6E  CAS  CAT  CAQ  132.25  3.000
 G6E  SAM  CAT  CAQ  118.89  3.000
 G6E  CAH  NAJ  CAG  119.33  3.000
 G6E  CAS  NAK  CAR  111.45  3.000
 G6E  H16  NAL  CAR  116.54  3.000
 G6E  H16  NAL  C    116.65  3.000
 G6E  CAR  NAL  C    126.81  3.000
 G6E  CAT  SAM  CAR   89.35  3.000
 G6E  H15  NAC  H14  112.12  3.000
 G6E  H15  NAC  CAP  116.22  3.000
 G6E  H14  NAC  CAP  116.12  3.000
 G6E  H10  CAA  H9   106.38  3.000
 G6E  H10  CAA  H8   109.39  3.000
 G6E  H9   CAA  H8   109.55  3.000
 G6E  H10  CAA  CAN  110.34  3.000
 G6E  H9   CAA  CAN  110.74  3.000
 G6E  H8   CAA  CAN  110.36  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
 G6E  CONST_01  CAQ  CAI  CAP  CAG     0.00   0.0  0
 G6E  CONST_02  CAQ  CAH  NAJ  CAG     0.00   0.0  0
 G6E  CONST_03  CAP  CAG  NAJ  CAH     0.00   0.0  0
 G6E  CONST_04  CAP  CAI  CAQ  CAH     0.00   0.0  0
 G6E  CONST_07  NAJ  CAG  CAP  CAI     0.00   0.0  0
 G6E  CONST_08  NAJ  CAH  CAQ  CAI     0.00   0.0  0
 G6E  CONST_11  CAT  CAQ  CAI  CAP   180.00   0.0  0
 G6E  CONST_12  CAR  SAM  CAT  CAQ   180.00   0.0  0
 G6E  CONST_13  NAK  CAS  CAT  CAQ   180.00   0.0  0
 G6E  CONST_14  CAS  CAT  SAM  CAR     0.00   0.0  0
 G6E  CONST_15  CAT  CAS  NAK  CAR     0.00   0.0  0
 G6E  CONST_16  SAM  CAR  NAK  CAS     0.00   0.0  0
 G6E  CONST_17  NAK  CAR  SAM  CAT     0.00   0.0  0
 G6E  CONST_18  NAJ  CAH  CAQ  CAT   180.00   0.0  0
 G6E  CONST_19  SAM  CAT  CAS  NAK     0.00   0.0  0
 G6E  CONST_20  SAM  CAT  CAS  CAN   180.00   0.0  0
 G6E  CONST_21  CAQ  CAT  CAS  CAN     0.00   0.0  0
 G6E  CONST_22  CAR  NAK  CAS  CAN   180.00   0.0  0
 G6E  CONST_23  NAC  CAP  CAI  CAQ   180.00   0.0  0
 G6E  CONST_24  NAL  CAR  NAK  CAS   180.00   0.0  0
 G6E  CONST_25  NAL  CAR  SAM  CAT   180.00   0.0  0
 G6E  CONST_26  NAJ  CAG  CAP  NAC   180.00   0.0  0
 G6E  CONST_27  H13  CAI  CAP  CAG   180.00   0.0  0
 G6E  CONST_28  H12  CAH  NAJ  CAG   180.00   0.0  0
 G6E  CONST_29  H11  CAG  NAJ  CAH   180.00   0.0  0
 G6E  CONST_30  SAM  CAR  NAL  C     180.00   0.0  0
 G6E  CONST_31  NAK  CAR  NAL  C       0.00   0.0  0
 G6E  CONST_34  H16  NAL  CAR  NAK   180.00   0.0  0
 G6E  CONST_35  CAR  NAL  C    CA    180.00   0.0  0
 G6E  CONST_36  CAR  NAL  C    O       0.00   0.0  0
 G6E  Var_01    CAT  CAS  CAN  CAA  -176.49  30.0  2
 G6E  Var_02    H8   CAA  CAN  CAS   179.88  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
 G6E  chir_01  CA  CB  C  N  positiv

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
 G6E  plan-1  CAN  0.020
 G6E  plan-1  CAQ  0.020
 G6E  plan-1  CAR  0.020
 G6E  plan-1  CAS  0.020
 G6E  plan-1  CAT  0.020
 G6E  plan-1  NAK  0.020
 G6E  plan-1  NAL  0.020
 G6E  plan-1  SAM  0.020
 G6E  plan-2  CAG  0.020
 G6E  plan-2  CAH  0.020
 G6E  plan-2  CAI  0.020
 G6E  plan-2  CAP  0.020
 G6E  plan-2  CAQ  0.020
 G6E  plan-2  CAT  0.020
 G6E  plan-2  NAJ  0.020
 G6E  plan-2  H11  0.020
 G6E  plan-2  H12  0.020
 G6E  plan-2  H13  0.020
 G6E  plan-2  NAC  0.020
 G6E  plan-3  CA   0.020
 G6E  plan-3  C    0.020
 G6E  plan-3  O    0.020
 G6E  plan-3  CAR  0.020
 G6E  plan-3  NAL  0.020
 G6E  plan-3  H16  0.020
 G6E  plan-4  CAP  0.020
 G6E  plan-4  H14  0.020
 G6E  plan-4  H15  0.020
 G6E  plan-4  NAC  0.020
 G6E  plan-5  CAN  0.020
 G6E  plan-5  CAS  0.020
 G6E  plan-5  OAE  0.020
 G6E  plan-5  CAA  0.020

