# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 01:33:49 2020
#   Inital geometry file: a 105 line input string
#   Ligand name: (2~{R})-~{N}-[5-(5-azanylpyridin-3-yl)-4-ethanoyl-1,3-thiazol-2-yl]piperazine-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)c1nc(NC(=O)[C@H]2CNCCN2)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
 G1E  G1E  (2~{R})-~{N}-[5-(5-azanylpyridin-3-yl)-4-ethanoyl-1,3-thiazol-2-yl]piperazine-2-carboxamide  ligand  42  24  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_G1E
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
 G1E  N    N  NH1   0  -0.584  -5.2793   0.2758  -1.1415
 G1E  CA   C  CH1   0  -0.261  -4.2530  -0.3985  -0.3711
 G1E  C    C  C     0   0.545  -2.9616   0.3914  -0.4289
 G1E  O    O  O     0  -0.414  -2.9264   1.5914  -0.5652
 G1E  CB   C  CH2   0  -0.293  -4.6630  -0.6158   1.1031
 G1E  CAE  C  CR16  0  -0.144   5.9025  -0.8511   0.5927
 G1E  CAF  C  CR16  0  -0.103   4.0252   0.2422   1.2970
 G1E  CAG  C  CR16  0  -0.262   3.9302  -1.0232  -0.7307
 G1E  CAH  C  CH2   0  -0.319  -6.9766  -0.6159   0.4426
 G1E  CAI  C  CH2   0  -0.323  -6.5646  -0.3990  -1.0094
 G1E  CAQ  C  C     0   0.327   1.8721   2.6668  -0.0966
 G1E  CAS  C  CR6   0   0.257   5.2725  -1.3644  -0.5486
 G1E  CAT  C  CR6   0  -0.009   3.2999  -0.2023   0.1931
 G1E  CAU  C  CR5   0   0.299  -0.5444   0.0436  -0.1510
 G1E  CAV  C  CR5   0   0.256   1.2263   1.3321  -0.0410
 G1E  CAW  C  CR5   0  -0.270   1.8820   0.1344   0.0446
 G1E  NAK  N  N     0  -0.385   5.2947  -0.0796   1.4801
 G1E  NAL  N  N     0  -0.400  -0.1370   1.2620  -0.1439
 G1E  NAM  N  NH1   0  -0.581  -5.9456  -1.2793   1.2282
 G1E  NAO  N  NH1   0  -0.724  -1.8438  -0.3899  -0.2478
 G1E  OAC  O  O     0  -0.386   3.0787   2.7792  -0.1086
 G1E  SAP  S  S2    0   0.260   0.7232  -1.1420  -0.0193
 G1E  H1   H  HNH1  0   0.345  -5.3693   1.2325  -0.8161
 G1E  H3   H  HCH1  0   0.265  -4.0936  -1.3871  -0.8208
 G1E  H4   H  HCH2  0   0.246  -3.9096  -1.1995   1.6367
 G1E  H5   H  HCH2  0   0.230  -4.7261   0.3606   1.5967
 G1E  H6   H  HCH3  0   0.266   0.2884   3.8632   0.7123
 G1E  H7   H  HCH3  0   0.258   1.5222   4.7747  -0.1866
 G1E  H8   H  HCH3  0   0.268   0.3059   3.7916  -1.0327
 G1E  H9   H  HCR6  0   0.264   6.9448  -1.0896   0.7826
 G1E  H10  H  HCR6  0   0.254   3.5542   0.8615   2.0509
 G1E  H11  H  HCR6  0   0.275   3.3912  -1.3877  -1.5979
 G1E  H12  H  HCH2  0   0.221  -7.1881   0.3543   0.9057
 G1E  H13  H  HCH2  0   0.236  -7.8957  -1.2033   0.4969
 G1E  H14  H  HCH2  0   0.239  -7.3189   0.1847  -1.5410
 G1E  H15  H  HCH2  0   0.221  -6.4963  -1.3675  -1.5173
 G1E  H16  H  HNH2  0   0.387   5.4011  -2.7166  -2.0561
 G1E  H17  H  HNH2  0   0.385   6.7896  -2.5787  -1.1329
 G1E  H18  H  HNH1  0   0.345  -5.8559  -2.2409   0.9197
 G1E  H20  H  HNH1  0   0.434  -1.9904  -1.3879  -0.2096
 G1E  NAB  N  NH2   0  -0.860   5.9571  -2.1194  -1.4655
 G1E  CAA  C  CH3   0  -0.767   0.9499   3.8505  -0.1548

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
 G1E  NAB  CAS  single    1.371  0.020  1.371
 G1E  CAS  CAG  aromatic  1.397  0.020  1.397
 G1E  CAS  CAE  aromatic  1.401  0.020  1.401
 G1E  CAG  CAT  aromatic  1.387  0.020  1.387
 G1E  CAE  NAK  aromatic  1.324  0.020  1.324
 G1E  CAA  CAQ  single    1.502  0.020  1.502
 G1E  CAT  CAW  single    1.465  0.020  1.465
 G1E  CAT  CAF  aromatic  1.394  0.020  1.394
 G1E  NAK  CAF  aromatic  1.322  0.020  1.322
 G1E  CAW  CAV  aromatic  1.368  0.020  1.368
 G1E  CAW  SAP  aromatic  1.725  0.020  1.725
 G1E  CAQ  CAV  single    1.484  0.020  1.484
 G1E  CAQ  OAC  double    1.212  0.020  1.212
 G1E  CAV  NAL  aromatic  1.369  0.020  1.369
 G1E  SAP  CAU  aromatic  1.741  0.020  1.741
 G1E  NAL  CAU  aromatic  1.285  0.020  1.285
 G1E  CAU  NAO  single    1.373  0.020  1.373
 G1E  NAO  C    single    1.376  0.020  1.376
 G1E  O    C    double    1.208  0.020  1.208
 G1E  C    CA   single    1.515  0.020  1.515
 G1E  CA   N    single    1.450  0.020  1.450
 G1E  CA   CB   single    1.546  0.020  1.546
 G1E  N    CAI  single    1.458  0.020  1.458
 G1E  CAI  CAH  single    1.525  0.020  1.525
 G1E  CB   NAM  single    1.449  0.020  1.449
 G1E  NAM  CAH  single    1.456  0.020  1.456
 G1E  N    H1   single    0.890  0.020  1.040
 G1E  CA   H3   single    0.970  0.020  1.090
 G1E  CB   H4   single    0.970  0.020  1.090
 G1E  CB   H5   single    0.970  0.020  1.090
 G1E  CAA  H6   single    0.970  0.020  1.090
 G1E  CAA  H7   single    0.970  0.020  1.090
 G1E  CAA  H8   single    0.970  0.020  1.090
 G1E  CAE  H9   single    0.930  0.020  1.080
 G1E  CAF  H10  single    0.930  0.020  1.080
 G1E  CAG  H11  single    0.930  0.020  1.080
 G1E  CAH  H12  single    0.970  0.020  1.090
 G1E  CAH  H13  single    0.970  0.020  1.090
 G1E  CAI  H14  single    0.970  0.020  1.090
 G1E  CAI  H15  single    0.970  0.020  1.090
 G1E  NAB  H16  single    0.890  0.020  1.040
 G1E  NAB  H17  single    0.890  0.020  1.040
 G1E  NAM  H18  single    0.890  0.020  1.040
 G1E  NAO  H20  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
 G1E  H1   N    CAI  109.23  3.000
 G1E  H1   N    CA   109.32  3.000
 G1E  CAI  N    CA   111.15  3.000
 G1E  H3   CA   CB   107.61  3.000
 G1E  H3   CA   C    109.28  3.000
 G1E  CB   CA   C    109.62  3.000
 G1E  H3   CA   N    107.70  3.000
 G1E  CB   CA   N    112.61  3.000
 G1E  C    CA   N    109.92  3.000
 G1E  NAO  C    O    123.73  3.000
 G1E  O    C    CA   123.16  3.000
 G1E  NAO  C    CA   113.04  3.000
 G1E  H5   CB   H4   107.21  3.000
 G1E  H5   CB   NAM  108.55  3.000
 G1E  H4   CB   NAM  108.88  3.000
 G1E  H5   CB   CA   108.64  3.000
 G1E  H4   CB   CA   110.99  3.000
 G1E  NAM  CB   CA   112.42  3.000
 G1E  H9   CAE  NAK  116.84  3.000
 G1E  H9   CAE  CAS  119.57  3.000
 G1E  NAK  CAE  CAS  123.59  3.000
 G1E  H10  CAF  NAK  117.39  3.000
 G1E  H10  CAF  CAT  120.49  3.000
 G1E  NAK  CAF  CAT  122.12  3.000
 G1E  H11  CAG  CAT  120.38  3.000
 G1E  H11  CAG  CAS  119.99  3.000
 G1E  CAT  CAG  CAS  119.62  3.000
 G1E  H13  CAH  H12  107.02  3.000
 G1E  H13  CAH  NAM  108.91  3.000
 G1E  H12  CAH  NAM  108.18  3.000
 G1E  H13  CAH  CAI  110.56  3.000
 G1E  H12  CAH  CAI  109.19  3.000
 G1E  NAM  CAH  CAI  112.79  3.000
 G1E  H15  CAI  H14  106.85  3.000
 G1E  H15  CAI  CAH  109.42  3.000
 G1E  H14  CAI  CAH  110.68  3.000
 G1E  H15  CAI  N    108.19  3.000
 G1E  H14  CAI  N    108.51  3.000
 G1E  CAH  CAI  N    112.98  3.000
 G1E  OAC  CAQ  CAV  121.14  3.000
 G1E  OAC  CAQ  CAA  122.55  3.000
 G1E  CAV  CAQ  CAA  116.31  3.000
 G1E  NAB  CAS  CAG  121.82  3.000
 G1E  CAG  CAS  CAE  116.66  3.000
 G1E  NAB  CAS  CAE  121.47  3.000
 G1E  CAW  CAT  CAG  120.55  3.000
 G1E  CAW  CAT  CAF  120.71  3.000
 G1E  CAG  CAT  CAF  118.67  3.000
 G1E  SAP  CAU  NAO  118.65  3.000
 G1E  NAO  CAU  NAL  126.85  3.000
 G1E  SAP  CAU  NAL  114.50  3.000
 G1E  NAL  CAV  CAW  115.92  3.000
 G1E  NAL  CAV  CAQ  118.47  3.000
 G1E  CAW  CAV  CAQ  125.54  3.000
 G1E  SAP  CAW  CAV  108.87  3.000
 G1E  SAP  CAW  CAT  118.94  3.000
 G1E  CAV  CAW  CAT  132.18  3.000
 G1E  CAF  NAK  CAE  119.33  3.000
 G1E  CAV  NAL  CAU  111.39  3.000
 G1E  H18  NAM  CAH  109.30  3.000
 G1E  H18  NAM  CB   109.25  3.000
 G1E  CAH  NAM  CB   111.80  3.000
 G1E  H20  NAO  CAU  116.54  3.000
 G1E  H20  NAO  C    116.65  3.000
 G1E  CAU  NAO  C    126.79  3.000
 G1E  CAW  SAP  CAU   89.31  3.000
 G1E  H17  NAB  H16  112.30  3.000
 G1E  H17  NAB  CAS  116.30  3.000
 G1E  H16  NAB  CAS  116.30  3.000
 G1E  H8   CAA  H7   109.46  3.000
 G1E  H8   CAA  H6   106.41  3.000
 G1E  H7   CAA  H6   109.42  3.000
 G1E  H8   CAA  CAQ  110.57  3.000
 G1E  H7   CAA  CAQ  110.36  3.000
 G1E  H6   CAA  CAQ  110.54  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
 G1E  CONST_01  CAT  CAG  CAS  CAE     0.00   0.0  0
 G1E  CONST_02  CAT  CAF  NAK  CAE     0.00   0.0  0
 G1E  CONST_03  CAS  CAG  CAT  CAF     0.00   0.0  0
 G1E  CONST_06  CAS  CAE  NAK  CAF     0.00   0.0  0
 G1E  CONST_07  NAK  CAE  CAS  CAG     0.00   0.0  0
 G1E  CONST_10  NAK  CAF  CAT  CAG     0.00   0.0  0
 G1E  CONST_11  CAW  CAT  CAG  CAS   180.00   0.0  0
 G1E  CONST_12  NAL  CAV  CAW  CAT   180.00   0.0  0
 G1E  CONST_13  CAU  SAP  CAW  CAT   180.00   0.0  0
 G1E  CONST_14  CAV  CAW  SAP  CAU     0.00   0.0  0
 G1E  CONST_15  CAW  CAV  NAL  CAU     0.00   0.0  0
 G1E  CONST_16  SAP  CAU  NAL  CAV     0.00   0.0  0
 G1E  CONST_17  NAK  CAF  CAT  CAW   180.00   0.0  0
 G1E  CONST_18  NAL  CAU  SAP  CAW     0.00   0.0  0
 G1E  CONST_19  SAP  CAW  CAV  NAL     0.00   0.0  0
 G1E  CONST_20  CAT  CAW  CAV  CAQ     0.00   0.0  0
 G1E  CONST_21  SAP  CAW  CAV  CAQ   180.00   0.0  0
 G1E  CONST_22  CAU  NAL  CAV  CAQ   180.00   0.0  0
 G1E  CONST_23  NAB  CAS  CAG  CAT   180.00   0.0  0
 G1E  CONST_24  NAO  CAU  NAL  CAV   180.00   0.0  0
 G1E  CONST_25  NAO  CAU  SAP  CAW   180.00   0.0  0
 G1E  CONST_26  NAK  CAE  CAS  NAB   180.00   0.0  0
 G1E  CONST_27  H11  CAG  CAS  CAE   180.00   0.0  0
 G1E  CONST_28  H10  CAF  NAK  CAE   180.00   0.0  0
 G1E  CONST_29  H9   CAE  NAK  CAF   180.00   0.0  0
 G1E  CONST_30  CAU  NAO  C    CA    180.00   0.0  0
 G1E  CONST_31  SAP  CAU  NAO  C     180.00   0.0  0
 G1E  CONST_32  NAL  CAU  NAO  C       0.00   0.0  0
 G1E  CONST_35  H20  NAO  CAU  NAL   180.00   0.0  0
 G1E  CONST_36  CAU  NAO  C    O       0.00   0.0  0
 G1E  Var_01    NAM  CAH  CAI  N     -52.59  30.0  1
 G1E  Var_02    CAH  CAI  N    CA     52.58  30.0  1
 G1E  Var_03    CAH  NAM  CB   CA    -51.65  30.0  1
 G1E  Var_04    CAI  CAH  NAM  CB     51.73  30.0  1
 G1E  Var_05    CAW  CAV  CAQ  CAA  -178.54  30.0  2
 G1E  Var_06    H6   CAA  CAQ  CAV    58.48  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
 G1E  chir_01  CA  C  N  CB  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
 G1E  plan-1  CAQ  0.020
 G1E  plan-1  CAT  0.020
 G1E  plan-1  CAU  0.020
 G1E  plan-1  CAV  0.020
 G1E  plan-1  CAW  0.020
 G1E  plan-1  NAL  0.020
 G1E  plan-1  NAO  0.020
 G1E  plan-1  SAP  0.020
 G1E  plan-2  CAE  0.020
 G1E  plan-2  CAF  0.020
 G1E  plan-2  CAG  0.020
 G1E  plan-2  CAS  0.020
 G1E  plan-2  CAT  0.020
 G1E  plan-2  CAW  0.020
 G1E  plan-2  NAK  0.020
 G1E  plan-2  H9   0.020
 G1E  plan-2  H10  0.020
 G1E  plan-2  H11  0.020
 G1E  plan-2  NAB  0.020
 G1E  plan-3  CAS  0.020
 G1E  plan-3  H16  0.020
 G1E  plan-3  H17  0.020
 G1E  plan-3  NAB  0.020
 G1E  plan-4  CA   0.020
 G1E  plan-4  C    0.020
 G1E  plan-4  O    0.020
 G1E  plan-4  CAU  0.020
 G1E  plan-4  NAO  0.020
 G1E  plan-4  H20  0.020
 G1E  plan-5  CAQ  0.020
 G1E  plan-5  CAV  0.020
 G1E  plan-5  OAC  0.020
 G1E  plan-5  CAA  0.020

