# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 10:01:51 2020
#   Inital geometry file: a 101 line input string
#   Ligand name: 1-azanyl-~{N}-[5-(5-azanylpyridin-3-yl)-4-ethanoyl-1,3-thiazol-2-yl]cyclobutane-1-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)c1nc(NC(=O)C2(N)CCC2)sc1c3cncc(N)c3
#
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
 G6Z  G6Z  1-azanyl-~{N}-[5-(5-azanylpyridin-3-yl)-4-ethanoyl-1,3-thiazol-2-yl]cyclobutane-1-carboxamide  ligand  40  23  .  2021-08-10  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_G6Z
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
 G6Z  CAA  C  CH3   0  -0.767  -0.5285   3.8514   0.1982
 G6Z  CAF  C  CR16  0  -0.144  -5.5788  -0.7655  -0.3314
 G6Z  CAG  C  CR16  0  -0.104  -3.7515   0.3217  -1.1650
 G6Z  CAH  C  CR16  0  -0.261  -3.5040  -0.9972   0.8148
 G6Z  CAI  C  C     0  -0.465   6.7125  -0.3520   0.3110
 G6Z  CAJ  C  C     0  -0.419   5.8516   0.1380  -0.8673
 G6Z  CAK  C  C     0  -0.438   5.4193  -0.5236   1.1281
 G6Z  CAP  C  C     0   0.327  -1.4637   2.6769   0.1572
 G6Z  CAQ  C  C     0   0.551   3.3571   0.3444  -0.1540
 G6Z  CAR  C  CR6   0   0.256  -4.8622  -1.3149   0.7396
 G6Z  CAS  C  CR6   0  -0.011  -2.9418  -0.1611  -0.1386
 G6Z  CAT  C  CR5   0   0.300   0.9235   0.0400  -0.1342
 G6Z  CAU  C  CR5   0   0.256  -0.8381   1.3436  -0.0190
 G6Z  CAV  C  CR5   0  -0.270  -1.5119   0.1558  -0.1037
 G6Z  CAW  C  C     0  -0.022   4.6160  -0.5134  -0.1993
 G6Z  NAC  N  NH2   0  -0.834   4.3007  -1.8597  -0.6360
 G6Z  NAL  N  N     0  -0.385  -5.0368   0.0209  -1.2479
 G6Z  NAM  N  N     0  -0.407   0.5280   1.2607  -0.0422
 G6Z  OAD  O  O     0  -0.387  -2.6644   2.7960   0.2744
 G6Z  OAE  O  O     0  -0.429   3.3853   1.5514  -0.0643
 G6Z  SAO  S  S2    0   0.254  -0.3657  -1.1291  -0.2091
 G6Z  H1   H  HCH3  0   0.266   0.0642   3.8999  -0.7161
 G6Z  H2   H  HCH3  0   0.258  -1.0871   4.7768   0.3172
 G6Z  H3   H  HCH3  0   0.268   0.1805   3.7467   1.0200
 G6Z  H4   H  HCR6  0   0.264  -6.6365  -0.9871  -0.4389
 G6Z  H5   H  HCR6  0   0.253  -3.3370   0.9553  -1.9401
 G6Z  H6   H  HCR6  0   0.274  -2.8997  -1.3920   1.6237
 G6Z  H8   H  H     0   0.242   7.4564   0.3386   0.7051
 G6Z  H9   H  H     0   0.239   5.7811   1.2247  -0.8908
 G6Z  H10  H  H     0   0.243   6.0927  -0.2230  -1.8677
 G6Z  H11  H  H     0   0.251   5.3051  -1.4148   1.7471
 G6Z  H12  H  H     0   0.252   5.2089   0.3534   1.7399
 G6Z  H15  H  HNH2  0   0.365   4.3426  -1.9324  -1.6455
 G6Z  H16  H  HNH2  0   0.373   4.9554  -2.5356  -0.2650
 G6Z  NAN  N  NH1   0  -0.724   2.2138  -0.4066  -0.1814
 G6Z  NAB  N  NH2   0  -0.860  -5.4774  -2.0827   1.6943
 G6Z  H7   H  H     0   0.235   7.1999  -1.3045   0.1032
 G6Z  H13  H  HNH2  0   0.387  -4.8843  -2.7108   2.2121
 G6Z  H14  H  HNH2  0   0.385  -6.3490  -2.5118   1.4286
 G6Z  H18  H  HNH1  0   0.431   2.4071  -1.4032  -0.2790

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
 G6Z  NAB  CAR  single    1.371  0.020  1.371
 G6Z  CAR  CAH  aromatic  1.397  0.020  1.397
 G6Z  CAR  CAF  aromatic  1.401  0.020  1.401
 G6Z  CAH  CAS  aromatic  1.387  0.020  1.387
 G6Z  CAF  NAL  aromatic  1.324  0.020  1.324
 G6Z  CAA  CAP  single    1.502  0.020  1.502
 G6Z  CAS  CAV  single    1.465  0.020  1.465
 G6Z  CAS  CAG  aromatic  1.394  0.020  1.394
 G6Z  NAL  CAG  aromatic  1.323  0.020  1.323
 G6Z  CAV  CAU  aromatic  1.368  0.020  1.368
 G6Z  CAV  SAO  aromatic  1.725  0.020  1.725
 G6Z  CAP  CAU  single    1.483  0.020  1.483
 G6Z  CAP  OAD  double    1.212  0.020  1.212
 G6Z  CAU  NAM  aromatic  1.369  0.020  1.369
 G6Z  SAO  CAT  aromatic  1.742  0.020  1.742
 G6Z  NAM  CAT  aromatic  1.286  0.020  1.286
 G6Z  CAT  NAN  single    1.366  0.020  1.366
 G6Z  OAE  CAQ  double    1.211  0.020  1.211
 G6Z  NAN  CAQ  single    1.368  0.020  1.368
 G6Z  NAC  CAW  single    1.450  0.020  1.450
 G6Z  CAQ  CAW  single    1.524  0.020  1.524
 G6Z  CAW  CAK  single    1.552  0.020  1.552
 G6Z  CAW  CAJ  single    1.548  0.020  1.548
 G6Z  CAK  CAI  single    1.539  0.020  1.539
 G6Z  CAJ  CAI  single    1.539  0.020  1.539
 G6Z  CAA  H1   single    0.970  0.020  1.090
 G6Z  CAA  H2   single    0.970  0.020  1.090
 G6Z  CAA  H3   single    0.970  0.020  1.090
 G6Z  CAF  H4   single    0.930  0.020  1.080
 G6Z  CAG  H5   single    0.930  0.020  1.080
 G6Z  CAH  H6   single    0.930  0.020  1.080
 G6Z  CAI  H7   single    0.970  0.020  1.090
 G6Z  CAI  H8   single    0.970  0.020  1.090
 G6Z  CAJ  H9   single    0.970  0.020  1.090
 G6Z  CAJ  H10  single    0.970  0.020  1.090
 G6Z  CAK  H11  single    0.970  0.020  1.090
 G6Z  CAK  H12  single    0.970  0.020  1.090
 G6Z  NAB  H13  single    0.890  0.020  1.040
 G6Z  NAB  H14  single    0.890  0.020  1.040
 G6Z  NAC  H15  single    0.890  0.020  1.040
 G6Z  NAC  H16  single    0.890  0.020  1.040
 G6Z  NAN  H18  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
 G6Z  H3   CAA  H2   109.47  3.000
 G6Z  H3   CAA  H1   106.43  3.000
 G6Z  H2   CAA  H1   109.45  3.000
 G6Z  H3   CAA  CAP  110.51  3.000
 G6Z  H2   CAA  CAP  110.40  3.000
 G6Z  H1   CAA  CAP  110.50  3.000
 G6Z  H4   CAF  NAL  116.84  3.000
 G6Z  H4   CAF  CAR  119.59  3.000
 G6Z  NAL  CAF  CAR  123.57  3.000
 G6Z  H5   CAG  NAL  117.38  3.000
 G6Z  H5   CAG  CAS  120.47  3.000
 G6Z  NAL  CAG  CAS  122.14  3.000
 G6Z  H6   CAH  CAS  120.42  3.000
 G6Z  H6   CAH  CAR  119.95  3.000
 G6Z  CAS  CAH  CAR  119.62  3.000
 G6Z  H8   CAI  H7   108.52  3.000
 G6Z  H8   CAI  CAK  116.91  3.000
 G6Z  H7   CAI  CAK  112.30  3.000
 G6Z  H8   CAI  CAJ  117.21  3.000
 G6Z  H7   CAI  CAJ  112.48  3.000
 G6Z  CAK  CAI  CAJ   88.40  3.000
 G6Z  H10  CAJ  H9   108.96  3.000
 G6Z  H10  CAJ  CAW  115.65  3.000
 G6Z  H9   CAJ  CAW  112.17  3.000
 G6Z  H10  CAJ  CAI  118.24  3.000
 G6Z  H9   CAJ  CAI  111.73  3.000
 G6Z  CAW  CAJ  CAI   88.97  3.000
 G6Z  H12  CAK  H11  108.58  3.000
 G6Z  H12  CAK  CAW  112.02  3.000
 G6Z  H11  CAK  CAW  115.88  3.000
 G6Z  H12  CAK  CAI  111.74  3.000
 G6Z  H11  CAK  CAI  118.70  3.000
 G6Z  CAW  CAK  CAI   88.86  3.000
 G6Z  OAD  CAP  CAU  121.17  3.000
 G6Z  OAD  CAP  CAA  122.50  3.000
 G6Z  CAU  CAP  CAA  116.33  3.000
 G6Z  OAE  CAQ  NAN  124.62  3.000
 G6Z  NAN  CAQ  CAW  112.38  3.000
 G6Z  OAE  CAQ  CAW  122.97  3.000
 G6Z  NAB  CAR  CAH  121.75  3.000
 G6Z  CAH  CAR  CAF  116.70  3.000
 G6Z  NAB  CAR  CAF  121.50  3.000
 G6Z  CAV  CAS  CAH  120.64  3.000
 G6Z  CAV  CAS  CAG  120.64  3.000
 G6Z  CAH  CAS  CAG  118.66  3.000
 G6Z  SAO  CAT  NAN  118.56  3.000
 G6Z  NAN  CAT  NAM  127.08  3.000
 G6Z  SAO  CAT  NAM  114.36  3.000
 G6Z  NAM  CAU  CAV  115.97  3.000
 G6Z  NAM  CAU  CAP  118.52  3.000
 G6Z  CAV  CAU  CAP  125.45  3.000
 G6Z  SAO  CAV  CAU  108.86  3.000
 G6Z  SAO  CAV  CAS  119.07  3.000
 G6Z  CAU  CAV  CAS  132.06  3.000
 G6Z  NAC  CAW  CAQ  110.61  3.000
 G6Z  CAQ  CAW  CAK  113.95  3.000
 G6Z  NAC  CAW  CAK  111.35  3.000
 G6Z  CAK  CAW  CAJ   87.63  3.000
 G6Z  CAQ  CAW  CAJ  115.80  3.000
 G6Z  NAC  CAW  CAJ  115.73  3.000
 G6Z  H16  NAC  H15  106.91  3.000
 G6Z  H16  NAC  CAW  111.67  3.000
 G6Z  H15  NAC  CAW  110.97  3.000
 G6Z  CAG  NAL  CAF  119.31  3.000
 G6Z  CAU  NAM  CAT  111.44  3.000
 G6Z  CAV  SAO  CAT   89.38  3.000
 G6Z  H18  NAN  CAT  120.11  3.000
 G6Z  H18  NAN  CAQ  112.33  3.000
 G6Z  CAT  NAN  CAQ  127.53  3.000
 G6Z  H14  NAB  H13  112.31  3.000
 G6Z  H14  NAB  CAR  116.32  3.000
 G6Z  H13  NAB  CAR  116.29  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
 G6Z  CONST_01  CAS  CAH  CAR  CAF     0.00   0.0  0
 G6Z  CONST_02  CAS  CAG  NAL  CAF     0.00   0.0  0
 G6Z  CONST_03  CAR  CAH  CAS  CAG     0.00   0.0  0
 G6Z  CONST_06  CAR  CAF  NAL  CAG     0.00   0.0  0
 G6Z  CONST_07  NAL  CAF  CAR  CAH     0.00   0.0  0
 G6Z  CONST_10  NAL  CAG  CAS  CAH     0.00   0.0  0
 G6Z  CONST_11  CAV  CAS  CAH  CAR   180.00   0.0  0
 G6Z  CONST_12  NAM  CAU  CAV  CAS   180.00   0.0  0
 G6Z  CONST_13  CAT  SAO  CAV  CAS   180.00   0.0  0
 G6Z  CONST_14  CAU  CAV  SAO  CAT     0.00   0.0  0
 G6Z  CONST_15  CAV  CAU  NAM  CAT     0.00   0.0  0
 G6Z  CONST_16  SAO  CAT  NAM  CAU     0.00   0.0  0
 G6Z  CONST_17  NAL  CAG  CAS  CAV   180.00   0.0  0
 G6Z  CONST_18  NAM  CAT  SAO  CAV     0.00   0.0  0
 G6Z  CONST_19  SAO  CAV  CAU  NAM     0.00   0.0  0
 G6Z  CONST_20  CAS  CAV  CAU  CAP     0.00   0.0  0
 G6Z  CONST_21  SAO  CAV  CAU  CAP   180.00   0.0  0
 G6Z  CONST_22  CAT  NAM  CAU  CAP   180.00   0.0  0
 G6Z  CONST_23  NAB  CAR  CAH  CAS   180.00   0.0  0
 G6Z  CONST_24  NAN  CAT  NAM  CAU   180.00   0.0  0
 G6Z  CONST_25  NAN  CAT  SAO  CAV   180.00   0.0  0
 G6Z  CONST_26  NAL  CAF  CAR  NAB   180.00   0.0  0
 G6Z  CONST_27  H6   CAH  CAR  CAF   180.00   0.0  0
 G6Z  CONST_28  H5   CAG  NAL  CAF   180.00   0.0  0
 G6Z  CONST_29  H4   CAF  NAL  CAG   180.00   0.0  0
 G6Z  CONST_30  CAW  CAQ  NAN  CAT   180.00   0.0  0
 G6Z  CONST_31  SAO  CAT  NAN  CAQ   180.00   0.0  0
 G6Z  CONST_32  NAM  CAT  NAN  CAQ     0.00   0.0  0
 G6Z  CONST_35  H18  NAN  CAT  NAM   180.00   0.0  0
 G6Z  CONST_36  OAE  CAQ  NAN  CAT     0.00   0.0  0
 G6Z  Var_01    CAW  CAK  CAI  CAJ    18.63  30.0  1
 G6Z  Var_02    CAV  CAU  CAP  CAA  -178.86  30.0  2
 G6Z  Var_03    H1   CAA  CAP  CAU    58.06  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
 G6Z  chir_01  CAW  CAQ  CAK  CAJ  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
 G6Z  plan-1  CAP  0.020
 G6Z  plan-1  CAS  0.020
 G6Z  plan-1  CAT  0.020
 G6Z  plan-1  CAU  0.020
 G6Z  plan-1  CAV  0.020
 G6Z  plan-1  NAM  0.020
 G6Z  plan-1  SAO  0.020
 G6Z  plan-1  NAN  0.020
 G6Z  plan-2  CAF  0.020
 G6Z  plan-2  CAG  0.020
 G6Z  plan-2  CAH  0.020
 G6Z  plan-2  CAR  0.020
 G6Z  plan-2  CAS  0.020
 G6Z  plan-2  CAV  0.020
 G6Z  plan-2  NAL  0.020
 G6Z  plan-2  H4   0.020
 G6Z  plan-2  H5   0.020
 G6Z  plan-2  H6   0.020
 G6Z  plan-2  NAB  0.020
 G6Z  plan-3  CAR  0.020
 G6Z  plan-3  NAB  0.020
 G6Z  plan-3  H13  0.020
 G6Z  plan-3  H14  0.020
 G6Z  plan-4  CAA  0.020
 G6Z  plan-4  CAP  0.020
 G6Z  plan-4  CAU  0.020
 G6Z  plan-4  OAD  0.020
 G6Z  plan-5  CAQ  0.020
 G6Z  plan-5  CAT  0.020
 G6Z  plan-5  CAW  0.020
 G6Z  plan-5  OAE  0.020
 G6Z  plan-5  NAN  0.020
 G6Z  plan-5  H18  0.020

