# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 10:11:12 2020
#   Inital geometry file: a 99 line input string
#   Ligand name: 2-azanyl-~{N}-[5-(5-azanylpyridin-3-yl)-4-ethanoyl-1,3-thiazol-2-yl]-2-methyl-propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)c1nc(NC(=O)C(C)(C)N)sc1c2cncc(N)c2
#
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
 G6W  G6W  2-azanyl-~{N}-[5-(5-azanylpyridin-3-yl)-4-ethanoyl-1,3-thiazol-2-yl]-2-methyl-propanamide  ligand  39  22  .  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_G6W
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
 G6W  CAA  C  CH3   0  -0.767  -0.2424   3.7696  -0.6726
 G6W  CAB  C  CH3   0  -0.649   5.3337  -0.8922  -1.4578
 G6W  CAC  C  CH3   0  -0.649   6.0321   0.2338   0.6765
 G6W  CAO  C  C     0   0.326  -1.1698   2.6002  -0.5092
 G6W  CAP  C  C     0   0.558   3.6572   0.2988  -0.1088
 G6W  CAR  C  CR6   0  -0.010  -2.6334  -0.1513   0.2681
 G6W  CAS  C  CR5   0   0.302   1.2263   0.0103   0.0288
 G6W  CAT  C  CR5   0   0.256  -0.5376   1.2983  -0.1834
 G6W  CAU  C  CR5   0  -0.270  -1.2074   0.1400   0.1017
 G6W  CAV  C  CT    0  -0.061   4.9287  -0.5630  -0.0178
 G6W  NAE  N  NH2   0  -0.810   4.6102  -1.8094   0.6708
 G6W  NAL  N  N     0  -0.406   0.8279   1.2093  -0.2146
 G6W  OAF  O  O     0  -0.388  -2.3706   2.6973  -0.6431
 G6W  OAG  O  O     0  -0.429   3.6812   1.4825  -0.3577
 G6W  SAN  S  S2    0   0.253  -0.0585  -1.1262   0.3320
 G6W  H1   H  HCH3  0   0.268   0.4704   3.5859  -1.4773
 G6W  H2   H  HCH3  0   0.258  -0.8074   4.6734  -0.8889
 G6W  H3   H  HCH3  0   0.266   0.3471   3.9185   0.2331
 G6W  H4   H  HCH3  0   0.246   5.5116   0.0156  -2.0322
 G6W  H5   H  HCH3  0   0.245   6.2569  -1.4746  -1.4570
 G6W  H6   H  HCH3  0   0.244   4.5640  -1.4769  -1.9635
 G6W  H7   H  HCH3  0   0.237   5.7437   0.5039   1.6940
 G6W  H8   H  HCH3  0   0.238   6.9350  -0.3754   0.7334
 G6W  H9   H  HCH3  0   0.235   6.2785   1.1487   0.1404
 G6W  H13  H  HNH2  0   0.370   5.2736  -2.5318   0.4208
 G6W  H14  H  HNH2  0   0.365   4.6800  -1.6915   1.6751
 G6W  H16  H  HNH1  0   0.429   2.7169  -1.4082   0.3076
 G6W  C1   C  CR16  0  -0.106  -3.3811   0.5068   1.2432
 G6W  C2   C  CR16  0  -0.261  -3.2526  -1.1274  -0.4988
 G6W  N1   N  N     0  -0.384  -4.6623   0.2467   1.4422
 G6W  C4   C  CR6   0   0.256  -4.6043  -1.4129  -0.2920
 G6W  C5   C  CR16  0  -0.145  -5.2590  -0.6739   0.7020
 G6W  N2   N  NH2   0  -0.860  -5.2511  -2.4005  -0.9892
 G6W  H10  H  HCR6  0   0.253  -2.9207   1.2563   1.8762
 G6W  H11  H  HCR6  0   0.274  -2.6970  -1.6558  -1.2652
 G6W  H12  H  HCR6  0   0.264  -6.3122  -0.8538   0.8974
 G6W  H15  H  HNH2  0   0.387  -4.8538  -2.6525  -1.8796
 G6W  H17  H  HNH2  0   0.385  -6.2557  -2.3361  -1.0243
 G6W  NAM  N  NH1   0  -0.721   2.5172  -0.4348   0.0760

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
 G6W  CAR  CAU  single    1.465  0.020  1.465
 G6W  CAA  CAO  single    1.501  0.020  1.501
 G6W  CAU  CAT  aromatic  1.368  0.020  1.368
 G6W  CAU  SAN  aromatic  1.725  0.020  1.725
 G6W  CAO  CAT  single    1.483  0.020  1.483
 G6W  CAO  OAF  double    1.212  0.020  1.212
 G6W  CAT  NAL  aromatic  1.369  0.020  1.369
 G6W  SAN  CAS  aromatic  1.742  0.020  1.742
 G6W  NAL  CAS  aromatic  1.287  0.020  1.287
 G6W  CAS  NAM  single    1.366  0.020  1.366
 G6W  OAG  CAP  double    1.210  0.020  1.210
 G6W  NAM  CAP  single    1.368  0.020  1.368
 G6W  NAE  CAV  single    1.459  0.020  1.459
 G6W  CAP  CAV  single    1.539  0.020  1.539
 G6W  CAV  CAC  single    1.528  0.020  1.528
 G6W  CAV  CAB  single    1.532  0.020  1.532
 G6W  CAA  H1   single    0.970  0.020  1.090
 G6W  CAA  H2   single    0.970  0.020  1.090
 G6W  CAA  H3   single    0.970  0.020  1.090
 G6W  CAB  H4   single    0.970  0.020  1.090
 G6W  CAB  H5   single    0.970  0.020  1.090
 G6W  CAB  H6   single    0.970  0.020  1.090
 G6W  CAC  H7   single    0.970  0.020  1.090
 G6W  CAC  H8   single    0.970  0.020  1.090
 G6W  CAC  H9   single    0.970  0.020  1.090
 G6W  NAE  H13  single    0.890  0.020  1.040
 G6W  NAE  H14  single    0.890  0.020  1.040
 G6W  NAM  H16  single    0.860  0.020  1.020
 G6W  CAR  C1   aromatic  1.394  0.020  1.394
 G6W  CAR  C2   aromatic  1.387  0.020  1.387
 G6W  C1   N1   aromatic  1.322  0.020  1.322
 G6W  C2   C4   aromatic  1.397  0.020  1.397
 G6W  C4   C5   aromatic  1.401  0.020  1.401
 G6W  N1   C5   aromatic  1.323  0.020  1.323
 G6W  C4   N2   single    1.371  0.020  1.371
 G6W  C1   H10  single    0.930  0.020  1.080
 G6W  C2   H11  single    0.930  0.020  1.080
 G6W  C5   H12  single    0.930  0.020  1.080
 G6W  N2   H15  single    0.890  0.020  1.040
 G6W  N2   H17  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
 G6W  H3   CAA  H2   109.42  3.000
 G6W  H3   CAA  H1   106.41  3.000
 G6W  H2   CAA  H1   109.44  3.000
 G6W  H3   CAA  CAO  110.47  3.000
 G6W  H2   CAA  CAO  110.37  3.000
 G6W  H1   CAA  CAO  110.66  3.000
 G6W  H6   CAB  H5   108.13  3.000
 G6W  H6   CAB  H4   108.51  3.000
 G6W  H5   CAB  H4   107.88  3.000
 G6W  H6   CAB  CAV  111.37  3.000
 G6W  H5   CAB  CAV  109.73  3.000
 G6W  H4   CAB  CAV  111.10  3.000
 G6W  H9   CAC  H8   107.92  3.000
 G6W  H9   CAC  H7   108.11  3.000
 G6W  H8   CAC  H7   107.95  3.000
 G6W  H9   CAC  CAV  112.21  3.000
 G6W  H8   CAC  CAV  109.29  3.000
 G6W  H7   CAC  CAV  111.21  3.000
 G6W  OAF  CAO  CAT  121.12  3.000
 G6W  OAF  CAO  CAA  122.51  3.000
 G6W  CAT  CAO  CAA  116.37  3.000
 G6W  OAG  CAP  NAM  124.67  3.000
 G6W  NAM  CAP  CAV  112.35  3.000
 G6W  OAG  CAP  CAV  122.94  3.000
 G6W  C2   CAR  C1   118.65  3.000
 G6W  C2   CAR  CAU  120.78  3.000
 G6W  C1   CAR  CAU  120.51  3.000
 G6W  SAN  CAS  NAM  118.58  3.000
 G6W  NAM  CAS  NAL  127.06  3.000
 G6W  SAN  CAS  NAL  114.36  3.000
 G6W  NAL  CAT  CAU  115.99  3.000
 G6W  NAL  CAT  CAO  118.50  3.000
 G6W  CAU  CAT  CAO  125.46  3.000
 G6W  SAN  CAU  CAT  108.85  3.000
 G6W  SAN  CAU  CAR  119.15  3.000
 G6W  CAT  CAU  CAR  131.96  3.000
 G6W  NAE  CAV  CAP  109.03  3.000
 G6W  CAP  CAV  CAC  109.36  3.000
 G6W  NAE  CAV  CAC  112.87  3.000
 G6W  CAC  CAV  CAB  110.38  3.000
 G6W  CAP  CAV  CAB  106.45  3.000
 G6W  NAE  CAV  CAB  108.53  3.000
 G6W  H14  NAE  H13  106.41  3.000
 G6W  H14  NAE  CAV  110.68  3.000
 G6W  H13  NAE  CAV  110.49  3.000
 G6W  CAT  NAL  CAS  111.42  3.000
 G6W  CAU  SAN  CAS   89.38  3.000
 G6W  H10  C1   N1   117.36  3.000
 G6W  H10  C1   CAR  120.48  3.000
 G6W  N1   C1   CAR  122.15  3.000
 G6W  H11  C2   C4   120.06  3.000
 G6W  H11  C2   CAR  120.33  3.000
 G6W  C4   C2   CAR  119.60  3.000
 G6W  C5   N1   C1   119.31  3.000
 G6W  N2   C4   C5   121.35  3.000
 G6W  N2   C4   C2   121.90  3.000
 G6W  C5   C4   C2   116.70  3.000
 G6W  H12  C5   C4   119.56  3.000
 G6W  H12  C5   N1   116.86  3.000
 G6W  C4   C5   N1   123.57  3.000
 G6W  H17  N2   H15  112.25  3.000
 G6W  H17  N2   C4   116.24  3.000
 G6W  H15  N2   C4   116.34  3.000
 G6W  H16  NAM  CAS  120.24  3.000
 G6W  H16  NAM  CAP  112.28  3.000
 G6W  CAS  NAM  CAP  127.44  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
 G6W  CONST_01  NAL  CAT  CAU  CAR  180.00   0.0  0
 G6W  CONST_02  CAS  SAN  CAU  CAR  180.00   0.0  0
 G6W  CONST_03  C5   N1   C1   CAR    0.00   0.0  0
 G6W  CONST_04  C5   C4   C2   CAR    0.00   0.0  0
 G6W  CONST_05  CAT  CAU  SAN  CAS    0.00   0.0  0
 G6W  CONST_06  CAU  CAT  NAL  CAS    0.00   0.0  0
 G6W  CONST_09  SAN  CAS  NAL  CAT    0.00   0.0  0
 G6W  CONST_10  N1   C1   CAR  CAU  180.00   0.0  0
 G6W  CONST_11  C4   C2   CAR  CAU  180.00   0.0  0
 G6W  CONST_12  NAL  CAS  SAN  CAU    0.00   0.0  0
 G6W  CONST_13  SAN  CAU  CAT  NAL    0.00   0.0  0
 G6W  CONST_16  C4   C2   CAR  C1     0.00   0.0  0
 G6W  CONST_17  C4   C5   N1   C1     0.00   0.0  0
 G6W  CONST_18  N1   C1   CAR  C2     0.00   0.0  0
 G6W  CONST_19  N1   C5   C4   C2     0.00   0.0  0
 G6W  CONST_20  CAR  CAU  CAT  CAO    0.00   0.0  0
 G6W  CONST_21  SAN  CAU  CAT  CAO  180.00   0.0  0
 G6W  CONST_22  CAS  NAL  CAT  CAO  180.00   0.0  0
 G6W  CONST_23  N2   C4   C2   CAR  180.00   0.0  0
 G6W  CONST_24  NAM  CAS  NAL  CAT  180.00   0.0  0
 G6W  CONST_25  NAM  CAS  SAN  CAU  180.00   0.0  0
 G6W  CONST_26  N2   C4   C5   N1   180.00   0.0  0
 G6W  CONST_27  H10  C1   CAR  CAU    0.00   0.0  0
 G6W  CONST_28  H11  C2   CAR  CAU    0.00   0.0  0
 G6W  CONST_29  H12  C5   N1   C1   180.00   0.0  0
 G6W  CONST_30  SAN  CAS  NAM  CAP  180.00   0.0  0
 G6W  CONST_31  NAL  CAS  NAM  CAP    0.00   0.0  0
 G6W  CONST_32  H16  NAM  CAS  NAL  180.00   0.0  0
 G6W  CONST_35  OAG  CAP  NAM  CAS    0.00   0.0  0
 G6W  CONST_36  CAV  CAP  NAM  CAS  180.00   0.0  0
 G6W  Var_01    CAU  CAT  CAO  CAA  174.89  30.0  2
 G6W  Var_02    H1   CAA  CAO  CAT   59.85  30.0  3
 G6W  Var_03    OAG  CAP  CAV  CAB  -79.80  30.0  2
 G6W  Var_04    H13  NAE  CAV  CAB   41.01  30.0  3
 G6W  Var_05    H7   CAC  CAV  CAB  178.15  30.0  3
 G6W  Var_06    H4   CAB  CAV  CAC  -59.91  30.0  3

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
 G6W  plan-1  CAO  0.020
 G6W  plan-1  CAR  0.020
 G6W  plan-1  CAS  0.020
 G6W  plan-1  CAT  0.020
 G6W  plan-1  CAU  0.020
 G6W  plan-1  NAL  0.020
 G6W  plan-1  SAN  0.020
 G6W  plan-1  NAM  0.020
 G6W  plan-2  CAR  0.020
 G6W  plan-2  CAU  0.020
 G6W  plan-2  C1   0.020
 G6W  plan-2  C2   0.020
 G6W  plan-2  N1   0.020
 G6W  plan-2  C4   0.020
 G6W  plan-2  C5   0.020
 G6W  plan-2  N2   0.020
 G6W  plan-2  H10  0.020
 G6W  plan-2  H11  0.020
 G6W  plan-2  H12  0.020
 G6W  plan-3  CAP  0.020
 G6W  plan-3  CAS  0.020
 G6W  plan-3  CAV  0.020
 G6W  plan-3  OAG  0.020
 G6W  plan-3  H16  0.020
 G6W  plan-3  NAM  0.020
 G6W  plan-4  C4   0.020
 G6W  plan-4  N2   0.020
 G6W  plan-4  H15  0.020
 G6W  plan-4  H17  0.020
 G6W  plan-5  CAA  0.020
 G6W  plan-5  CAO  0.020
 G6W  plan-5  CAT  0.020
 G6W  plan-5  OAF  0.020

