# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 09:32:15 2020
#   Inital geometry file: a 110 line input string
#   Ligand name: (2~{R})-~{N}-[5-[3,5-bis(oxidanyl)phenyl]-4-ethanoyl-1,3-thiazol-2-yl]-2-carbamimidamido-propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](NC(N)=N)C(=O)Nc1sc(c2cc(O)cc(O)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
 BQ8  BQ8  (2~{R})-~{N}-[5-[3,5-bis(oxidanyl)phenyl]-4-ethanoyl-1,3-thiazol-2-yl]-2-carbamimidamido-propanamide  ligand  42  25  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BQ8
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
 BQ8  N    N  NH1   0  -0.640  -5.5470   0.1913   0.0982
 BQ8  CA   C  CH1   0  -0.220  -4.4250  -0.7046   0.0396
 BQ8  C    C  C     0   0.551  -3.1553   0.0980   0.2900
 BQ8  O    O  O     0  -0.416  -3.1363   1.1232   0.9275
 BQ8  CB   C  CH3   0  -0.655  -4.5076  -1.8481   1.0571
 BQ8  CAI  C  CR16  0  -0.430   5.8244  -0.8007  -0.4381
 BQ8  CAJ  C  CR16  0  -0.432   3.8990   0.5397  -1.0188
 BQ8  CAK  C  CR16  0  -0.457   3.6877  -1.2489   0.5963
 BQ8  CAP  C  C     0   0.564  -6.7366  -0.1434  -0.4963
 BQ8  CAQ  C  C     0   0.325   1.6057   2.4525   0.8730
 BQ8  CAS  C  CR6   0   0.387   5.2491   0.2369  -1.1641
 BQ8  CAT  C  CR6   0   0.389   5.0421  -1.5393   0.4409
 BQ8  CAU  C  CR6   0   0.098   3.1301  -0.2028  -0.1311
 BQ8  CAV  C  CR5   0   0.293  -0.7368  -0.0640  -0.0784
 BQ8  CAW  C  CR5   0   0.257   1.0025   1.1920   0.3740
 BQ8  CAX  C  CR5   0  -0.263   1.6934   0.0735  -0.0029
 BQ8  NAC  N  NH2   0  -0.840  -7.7722   0.6929  -0.1424
 BQ8  NAD  N  N     0  -0.715  -6.8163  -1.1585  -1.2742
 BQ8  NAL  N  N     0  -0.398  -0.3618   1.1004   0.3134
 BQ8  NAM  N  NH1   0  -0.724  -2.0330  -0.4964  -0.2340
 BQ8  OAE  O  O     0  -0.383   2.7918   2.5275   1.1073
 BQ8  OAH  O  OH1   0  -0.630   5.6465  -2.5299   1.1215
 BQ8  SAO  S  S2    0   0.263   0.5672  -1.1618  -0.4264
 BQ8  H1   H  HNH1  0   0.383  -5.6023   0.7596   0.9296
 BQ8  H2   H  HCH1  0   0.282  -4.3950  -1.1312  -0.9648
 BQ8  H3   H  HCH3  0   0.235  -4.5374  -1.4592   2.0756
 BQ8  H4   H  HCH3  0   0.255  -5.4127  -2.4264   0.8794
 BQ8  H5   H  HCH3  0   0.236  -3.6569  -2.5247   0.9764
 BQ8  H6   H  HCH3  0   0.266   0.2040   3.8847   0.1236
 BQ8  H7   H  HCH3  0   0.268  -0.1490   3.3345   1.7433
 BQ8  H8   H  HCH3  0   0.258   1.1992   4.4642   1.4764
 BQ8  H9   H  HCR6  0   0.274   6.8758  -1.0325  -0.5589
 BQ8  H10  H  HCR6  0   0.267   3.4500   1.3415  -1.5923
 BQ8  H11  H  HCR6  0   0.273   3.0784  -1.8176   1.2890
 BQ8  H12  H  HNH2  0   0.385  -7.5259   1.6420   0.0936
 BQ8  H13  H  HNH2  0   0.387  -8.5791   0.6550  -0.7441
 BQ8  H14  H  H     0   0.320  -7.7368  -1.2180  -1.6932
 BQ8  H15  H  HNH1  0   0.434  -2.1684  -1.3477  -0.7591
 BQ8  H16  H  HOH1  0   0.476   5.5558   1.6171  -2.4476
 BQ8  H17  H  HOH1  0   0.477   5.0208  -2.9706   1.7074
 BQ8  OAG  O  OH1   0  -0.631   6.0498   0.9190  -2.0037
 BQ8  CAA  C  CH3   0  -0.769   0.6660   3.6066   1.0728

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
 BQ8  OAH  CAT  single    1.345  0.020  1.345
 BQ8  CAT  CAI  aromatic  1.389  0.020  1.389
 BQ8  CAT  CAK  aromatic  1.394  0.020  1.394
 BQ8  CAI  CAS  aromatic  1.391  0.020  1.391
 BQ8  CAK  CAU  aromatic  1.391  0.020  1.391
 BQ8  CAS  OAG  single    1.346  0.020  1.346
 BQ8  CAS  CAJ  aromatic  1.391  0.020  1.391
 BQ8  CAU  CAJ  aromatic  1.389  0.020  1.389
 BQ8  CAU  CAX  single    1.469  0.020  1.469
 BQ8  CAA  CAQ  single    1.502  0.020  1.502
 BQ8  CAX  CAW  aromatic  1.368  0.020  1.368
 BQ8  CAX  SAO  aromatic  1.724  0.020  1.724
 BQ8  CAQ  CAW  single    1.484  0.020  1.484
 BQ8  CAQ  OAE  double    1.211  0.020  1.211
 BQ8  CAW  NAL  aromatic  1.369  0.020  1.369
 BQ8  SAO  CAV  aromatic  1.740  0.020  1.740
 BQ8  NAL  CAV  aromatic  1.284  0.020  1.284
 BQ8  CAV  NAM  single    1.375  0.020  1.375
 BQ8  O    C    double    1.207  0.020  1.207
 BQ8  NAM  C    single    1.374  0.020  1.374
 BQ8  CB   CA   single    1.533  0.020  1.533
 BQ8  C    CA   single    1.523  0.020  1.523
 BQ8  CA   N    single    1.437  0.020  1.437
 BQ8  N    CAP  single    1.371  0.020  1.371
 BQ8  CAP  NAD  double    1.281  0.020  1.281
 BQ8  CAP  NAC  single    1.377  0.020  1.377
 BQ8  N    H1   single    0.890  0.020  1.040
 BQ8  CA   H2   single    0.970  0.020  1.090
 BQ8  CB   H3   single    0.970  0.020  1.090
 BQ8  CB   H4   single    0.970  0.020  1.090
 BQ8  CB   H5   single    0.970  0.020  1.090
 BQ8  CAA  H6   single    0.970  0.020  1.090
 BQ8  CAA  H7   single    0.970  0.020  1.090
 BQ8  CAA  H8   single    0.970  0.020  1.090
 BQ8  CAI  H9   single    0.930  0.020  1.080
 BQ8  CAJ  H10  single    0.930  0.020  1.080
 BQ8  CAK  H11  single    0.930  0.020  1.080
 BQ8  NAC  H12  single    0.890  0.020  1.040
 BQ8  NAC  H13  single    0.890  0.020  1.040
 BQ8  NAD  H14  single    0.890  0.020  1.040
 BQ8  NAM  H15  single    0.860  0.020  1.020
 BQ8  OAG  H16  single    0.850  0.020  0.980
 BQ8  OAH  H17  single    0.850  0.020  0.980

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
 BQ8  H1   N    CAP  116.57  3.000
 BQ8  H1   N    CA   115.32  3.000
 BQ8  CAP  N    CA   120.49  3.000
 BQ8  H2   CA   CB   108.71  3.000
 BQ8  H2   CA   C    109.53  3.000
 BQ8  CB   CA   C    109.21  3.000
 BQ8  H2   CA   N    107.62  3.000
 BQ8  C    CA   N    108.40  3.000
 BQ8  CB   CA   N    113.32  3.000
 BQ8  NAM  C    O    123.77  3.000
 BQ8  NAM  C    CA   112.98  3.000
 BQ8  O    C    CA   123.19  3.000
 BQ8  H5   CB   H4   107.88  3.000
 BQ8  H5   CB   H3   108.17  3.000
 BQ8  H4   CB   H3   108.61  3.000
 BQ8  H5   CB   CA   111.83  3.000
 BQ8  H4   CB   CA   109.43  3.000
 BQ8  H3   CB   CA   110.82  3.000
 BQ8  H9   CAI  CAT  120.22  3.000
 BQ8  H9   CAI  CAS  120.19  3.000
 BQ8  CAT  CAI  CAS  119.59  3.000
 BQ8  H10  CAJ  CAU  120.29  3.000
 BQ8  H10  CAJ  CAS  120.54  3.000
 BQ8  CAU  CAJ  CAS  119.17  3.000
 BQ8  H11  CAK  CAU  120.23  3.000
 BQ8  H11  CAK  CAT  120.55  3.000
 BQ8  CAU  CAK  CAT  119.21  3.000
 BQ8  NAD  CAP  NAC  126.17  3.000
 BQ8  NAC  CAP  N    113.12  3.000
 BQ8  NAD  CAP  N    120.70  3.000
 BQ8  OAE  CAQ  CAW  121.04  3.000
 BQ8  OAE  CAQ  CAA  122.64  3.000
 BQ8  CAW  CAQ  CAA  116.31  3.000
 BQ8  OAG  CAS  CAJ  122.15  3.000
 BQ8  CAJ  CAS  CAI  120.62  3.000
 BQ8  OAG  CAS  CAI  117.23  3.000
 BQ8  OAH  CAT  CAK  122.25  3.000
 BQ8  CAK  CAT  CAI  120.46  3.000
 BQ8  OAH  CAT  CAI  117.29  3.000
 BQ8  CAX  CAU  CAK  119.21  3.000
 BQ8  CAX  CAU  CAJ  119.77  3.000
 BQ8  CAK  CAU  CAJ  120.95  3.000
 BQ8  SAO  CAV  NAM  119.04  3.000
 BQ8  NAM  CAV  NAL  126.49  3.000
 BQ8  SAO  CAV  NAL  114.47  3.000
 BQ8  NAL  CAW  CAX  115.89  3.000
 BQ8  NAL  CAW  CAQ  118.48  3.000
 BQ8  CAX  CAW  CAQ  125.60  3.000
 BQ8  SAO  CAX  CAW  108.88  3.000
 BQ8  SAO  CAX  CAU  118.86  3.000
 BQ8  CAW  CAX  CAU  132.23  3.000
 BQ8  H13  NAC  H12  111.77  3.000
 BQ8  H13  NAC  CAP  115.21  3.000
 BQ8  H12  NAC  CAP  116.60  3.000
 BQ8  H14  NAD  CAP  110.74  3.000
 BQ8  CAW  NAL  CAV  111.42  3.000
 BQ8  H15  NAM  CAV  116.77  3.000
 BQ8  H15  NAM  C    116.99  3.000
 BQ8  CAV  NAM  C    126.21  3.000
 BQ8  H17  OAH  CAT  110.64  3.000
 BQ8  CAX  SAO  CAV   89.34  3.000
 BQ8  H16  OAG  CAS  110.46  3.000
 BQ8  H8   CAA  H7   109.58  3.000
 BQ8  H8   CAA  H6   109.22  3.000
 BQ8  H7   CAA  H6   106.38  3.000
 BQ8  H8   CAA  CAQ  110.41  3.000
 BQ8  H7   CAA  CAQ  110.97  3.000
 BQ8  H6   CAA  CAQ  110.18  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
 BQ8  CONST_01  CAU  CAK  CAT  CAI    0.00   0.0  0
 BQ8  CONST_02  CAU  CAJ  CAS  CAI    0.00   0.0  0
 BQ8  CONST_03  CAT  CAI  CAS  CAJ    0.00   0.0  0
 BQ8  CONST_04  CAT  CAK  CAU  CAJ    0.00   0.0  0
 BQ8  CONST_07  CAS  CAI  CAT  CAK    0.00   0.0  0
 BQ8  CONST_08  CAS  CAJ  CAU  CAK    0.00   0.0  0
 BQ8  CONST_11  CAX  CAU  CAJ  CAS  180.00   0.0  0
 BQ8  CONST_12  CAX  CAU  CAK  CAT  180.00   0.0  0
 BQ8  CONST_13  NAL  CAW  CAX  CAU  180.00   0.0  0
 BQ8  CONST_14  CAV  SAO  CAX  CAU  180.00   0.0  0
 BQ8  CONST_15  CAW  CAX  SAO  CAV    0.00   0.0  0
 BQ8  CONST_16  CAX  CAW  NAL  CAV    0.00   0.0  0
 BQ8  CONST_17  SAO  CAV  NAL  CAW    0.00   0.0  0
 BQ8  CONST_18  NAL  CAV  SAO  CAX    0.00   0.0  0
 BQ8  CONST_19  SAO  CAX  CAW  NAL    0.00   0.0  0
 BQ8  CONST_20  CAU  CAX  CAW  CAQ    0.00   0.0  0
 BQ8  CONST_21  SAO  CAX  CAW  CAQ  180.00   0.0  0
 BQ8  CONST_22  CAV  NAL  CAW  CAQ  180.00   0.0  0
 BQ8  CONST_23  OAH  CAT  CAI  CAS  180.00   0.0  0
 BQ8  CONST_24  OAG  CAS  CAI  CAT  180.00   0.0  0
 BQ8  CONST_25  OAH  CAT  CAK  CAU  180.00   0.0  0
 BQ8  CONST_26  OAG  CAS  CAJ  CAU  180.00   0.0  0
 BQ8  CONST_27  NAM  CAV  NAL  CAW  180.00   0.0  0
 BQ8  CONST_28  NAM  CAV  SAO  CAX  180.00   0.0  0
 BQ8  CONST_29  H11  CAK  CAT  CAI  180.00   0.0  0
 BQ8  CONST_30  H10  CAJ  CAS  CAI  180.00   0.0  0
 BQ8  CONST_31  H9   CAI  CAS  CAJ  180.00   0.0  0
 BQ8  CONST_34  H15  NAM  CAV  NAL  180.00   0.0  0
 BQ8  CONST_35  CAV  NAM  C    CA   180.00   0.0  0
 BQ8  CONST_36  CAV  NAM  C    O      0.00   0.0  0
 BQ8  CONST_37  NAD  CAP  N    CA     0.00   0.0  0
 BQ8  CONST_38  NAC  CAP  N    CA   180.00   0.0  0
 BQ8  CONST_39  H14  NAD  CAP  N    180.00   0.0  0
 BQ8  Var_01    CAX  CAW  CAQ  CAA  172.93  30.0  2
 BQ8  Var_02    H6   CAA  CAQ  CAW  -61.54  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
 BQ8  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
 BQ8  plan-1  CAQ  0.020
 BQ8  plan-1  CAU  0.020
 BQ8  plan-1  CAV  0.020
 BQ8  plan-1  CAW  0.020
 BQ8  plan-1  CAX  0.020
 BQ8  plan-1  NAL  0.020
 BQ8  plan-1  NAM  0.020
 BQ8  plan-1  SAO  0.020
 BQ8  plan-2  CAI  0.020
 BQ8  plan-2  CAJ  0.020
 BQ8  plan-2  CAK  0.020
 BQ8  plan-2  CAS  0.020
 BQ8  plan-2  CAT  0.020
 BQ8  plan-2  CAU  0.020
 BQ8  plan-2  CAX  0.020
 BQ8  plan-2  OAH  0.020
 BQ8  plan-2  H9   0.020
 BQ8  plan-2  H10  0.020
 BQ8  plan-2  H11  0.020
 BQ8  plan-2  OAG  0.020
 BQ8  plan-3  CA   0.020
 BQ8  plan-3  C    0.020
 BQ8  plan-3  O    0.020
 BQ8  plan-3  CAV  0.020
 BQ8  plan-3  NAM  0.020
 BQ8  plan-3  H15  0.020
 BQ8  plan-4  CAQ  0.020
 BQ8  plan-4  CAW  0.020
 BQ8  plan-4  OAE  0.020
 BQ8  plan-4  CAA  0.020
 BQ8  plan-5  N    0.020
 BQ8  plan-5  CA   0.020
 BQ8  plan-5  CAP  0.020
 BQ8  plan-5  NAC  0.020
 BQ8  plan-5  NAD  0.020
 BQ8  plan-5  H1   0.020
 BQ8  plan-5  H12  0.020
 BQ8  plan-5  H13  0.020
 BQ8  plan-5  H14  0.020

