# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 17:45:47 2020
#   Inital geometry file: a 103 line input string
#   Ligand name: [3-azanyl-6-(5-azanyl-2-methoxy-phenyl)pyrazin-2-yl]-pyridin-3-yl-methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(N)cc1c2cnc(N)c(n2)C(=O)c3cccnc3
#
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
 B6B  B6B  '[3-azanyl-6-(5-azanyl-2-methoxy-phenyl)pyrazin-2-yl]-pyridin-3-yl-methanone'  ligand  39  24  .  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_B6B
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
 B6B  CAA  C  CH3   0  -0.431   0.9340  -2.5383   2.1340
 B6B  OAP  O  O2    0  -0.458   1.0104  -1.2609   1.5447
 B6B  CAV  C  CR6   0   0.334   2.0987  -0.9574   0.8068
 B6B  CAI  C  CR16  0  -0.375   3.2233  -1.7691   0.7069
 B6B  CAH  C  CR16  0  -0.314   4.3294  -1.3727  -0.0332
 B6B  CAR  C  CR6   0   0.288   4.3514  -0.1483  -0.6969
 B6B  NAB  N  NH2   0  -0.866   5.4761   0.2793  -1.3907
 B6B  CAL  C  CR16  0  -0.359   3.2138   0.6558  -0.6010
 B6B  CAW  C  CR6   0  -0.040   2.0940   0.2719   0.1292
 B6B  CAU  C  CR6   0   0.133   0.9296   1.1765   0.1735
 B6B  NAO  N  N     0  -0.352  -0.2829   0.6974  -0.0133
 B6B  CAK  C  CR16  0  -0.079   1.0795   2.5558   0.3864
 B6B  NAN  N  N     0  -0.414   0.0687   3.3907   0.3962
 B6B  CAS  C  CR6   0   0.487  -1.1676   2.9034   0.2020
 B6B  NAC  N  NH2   0  -0.824  -2.1658   3.7861   0.2160
 B6B  CAX  C  CR6   0  -0.010  -1.3333   1.5036  -0.0086
 B6B  CAQ  C  C     0   0.336  -2.6544   0.8814  -0.1878
 B6B  OAD  O  O     0  -0.411  -3.6856   1.5232  -0.0584
 B6B  CAT  C  CR6   0  -0.078  -2.7462  -0.5750  -0.4860
 B6B  CAG  C  CR16  0  -0.165  -3.7704  -1.3069   0.1068
 B6B  CAE  C  CR16  0  -0.322  -3.8986  -2.6519  -0.1936
 B6B  CAF  C  CR16  0  -0.056  -3.0147  -3.2095  -1.1039
 B6B  NAM  N  N     0  -0.408  -2.0539  -2.5158  -1.7052
 B6B  CAJ  C  CR16  0  -0.032  -1.9185  -1.2354  -1.3942
 B6B  H1   H  HCH3  0   0.222   1.0054  -3.3383   1.3915
 B6B  H2   H  HCH3  0   0.220   1.7092  -2.6952   2.8903
 B6B  H3   H  HCH3  0   0.253  -0.0382  -2.5985   2.6177
 B6B  H4   H  HCR6  0   0.274   3.2651  -2.7246   1.2121
 B6B  H5   H  HCR6  0   0.260   5.1868  -2.0330  -0.0892
 B6B  H6   H  HNH2  0   0.373   5.2854   0.9447  -2.1237
 B6B  H7   H  HNH2  0   0.373   6.0556  -0.4679  -1.7410
 B6B  H8   H  HCR6  0   0.256   3.1900   1.5997  -1.1353
 B6B  H9   H  HCR6  0   0.277   2.0614   2.9801   0.5691
 B6B  H10  H  HNH2  0   0.401  -1.9565   4.7569   0.3763
 B6B  H11  H  HNH2  0   0.419  -3.1228   3.4881   0.1455
 B6B  H12  H  HCR6  0   0.278  -4.4474  -0.8356   0.8076
 B6B  H13  H  HCR6  0   0.276  -4.6693  -3.2570   0.2628
 B6B  H14  H  HCR6  0   0.271  -3.0886  -4.2595  -1.3636
 B6B  H15  H  HCR6  0   0.263  -1.1304  -0.7014  -1.9077

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
 B6B  NAM  CAF  aromatic  1.329  0.020  1.329
 B6B  NAM  CAJ  aromatic  1.325  0.020  1.325
 B6B  CAF  CAE  aromatic  1.386  0.020  1.386
 B6B  CAJ  CAT  aromatic  1.395  0.020  1.395
 B6B  NAB  CAR  single    1.389  0.020  1.389
 B6B  CAE  CAG  aromatic  1.384  0.020  1.384
 B6B  CAT  CAG  aromatic  1.391  0.020  1.391
 B6B  CAT  CAQ  single    1.490  0.020  1.490
 B6B  CAR  CAL  aromatic  1.396  0.020  1.396
 B6B  CAR  CAH  aromatic  1.393  0.020  1.393
 B6B  CAL  CAW  aromatic  1.391  0.020  1.391
 B6B  CAQ  OAD  double    1.221  0.020  1.221
 B6B  CAQ  CAX  single    1.471  0.020  1.471
 B6B  CAH  CAI  aromatic  1.389  0.020  1.389
 B6B  NAO  CAX  aromatic  1.324  0.020  1.324
 B6B  NAO  CAU  aromatic  1.317  0.020  1.317
 B6B  CAX  CAS  aromatic  1.425  0.020  1.425
 B6B  CAW  CAU  single    1.475  0.020  1.475
 B6B  CAW  CAV  aromatic  1.404  0.020  1.404
 B6B  CAU  CAK  aromatic  1.404  0.020  1.404
 B6B  CAS  NAC  single    1.333  0.020  1.333
 B6B  CAS  NAN  aromatic  1.343  0.020  1.343
 B6B  CAI  CAV  aromatic  1.391  0.020  1.391
 B6B  CAV  OAP  single    1.349  0.020  1.349
 B6B  CAK  NAN  aromatic  1.311  0.020  1.311
 B6B  OAP  CAA  single    1.409  0.020  1.409
 B6B  CAA  H1   single    0.970  0.020  1.090
 B6B  CAA  H2   single    0.970  0.020  1.090
 B6B  CAA  H3   single    0.970  0.020  1.090
 B6B  CAI  H4   single    0.930  0.020  1.080
 B6B  CAH  H5   single    0.930  0.020  1.080
 B6B  NAB  H6   single    0.890  0.020  1.040
 B6B  NAB  H7   single    0.890  0.020  1.040
 B6B  CAL  H8   single    0.930  0.020  1.080
 B6B  CAK  H9   single    0.930  0.020  1.080
 B6B  NAC  H10  single    0.860  0.020  1.020
 B6B  NAC  H11  single    0.860  0.020  1.020
 B6B  CAG  H12  single    0.930  0.020  1.080
 B6B  CAE  H13  single    0.930  0.020  1.080
 B6B  CAF  H14  single    0.930  0.020  1.080
 B6B  CAJ  H15  single    0.930  0.020  1.080

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
 B6B  H3   CAA  H2   108.54  3.000
 B6B  H3   CAA  H1   108.65  3.000
 B6B  H2   CAA  H1   108.55  3.000
 B6B  H3   CAA  OAP  106.54  3.000
 B6B  H2   CAA  OAP  112.38  3.000
 B6B  H1   CAA  OAP  112.06  3.000
 B6B  CAV  OAP  CAA  118.45  3.000
 B6B  CAW  CAV  CAI  118.64  3.000
 B6B  CAI  CAV  OAP  124.08  3.000
 B6B  CAW  CAV  OAP  117.27  3.000
 B6B  H4   CAI  CAH  118.06  3.000
 B6B  H4   CAI  CAV  120.88  3.000
 B6B  CAH  CAI  CAV  121.06  3.000
 B6B  H5   CAH  CAR  119.90  3.000
 B6B  H5   CAH  CAI  118.94  3.000
 B6B  CAR  CAH  CAI  121.16  3.000
 B6B  CAL  CAR  NAB  121.11  3.000
 B6B  CAL  CAR  CAH  117.43  3.000
 B6B  NAB  CAR  CAH  121.43  3.000
 B6B  H7   NAB  H6   110.20  3.000
 B6B  H7   NAB  CAR  114.25  3.000
 B6B  H6   NAB  CAR  114.40  3.000
 B6B  H8   CAL  CAW  118.75  3.000
 B6B  H8   CAL  CAR  119.02  3.000
 B6B  CAW  CAL  CAR  122.21  3.000
 B6B  CAU  CAW  CAL  118.82  3.000
 B6B  CAU  CAW  CAV  121.68  3.000
 B6B  CAL  CAW  CAV  119.50  3.000
 B6B  CAK  CAU  NAO  118.51  3.000
 B6B  CAK  CAU  CAW  121.52  3.000
 B6B  NAO  CAU  CAW  119.96  3.000
 B6B  CAX  NAO  CAU  120.55  3.000
 B6B  H9   CAK  NAN  116.58  3.000
 B6B  H9   CAK  CAU  120.42  3.000
 B6B  NAN  CAK  CAU  123.00  3.000
 B6B  CAS  NAN  CAK  118.53  3.000
 B6B  CAX  CAS  NAC  124.40  3.000
 B6B  NAC  CAS  NAN  116.60  3.000
 B6B  CAX  CAS  NAN  119.00  3.000
 B6B  H11  NAC  H10  119.70  3.000
 B6B  H11  NAC  CAS  121.08  3.000
 B6B  H10  NAC  CAS  119.02  3.000
 B6B  CAQ  CAX  CAS  122.53  3.000
 B6B  CAS  CAX  NAO  120.41  3.000
 B6B  CAQ  CAX  NAO  117.03  3.000
 B6B  CAT  CAQ  OAD  118.87  3.000
 B6B  OAD  CAQ  CAX  121.53  3.000
 B6B  CAT  CAQ  CAX  119.56  3.000
 B6B  CAJ  CAT  CAG  117.72  3.000
 B6B  CAG  CAT  CAQ  118.32  3.000
 B6B  CAJ  CAT  CAQ  123.83  3.000
 B6B  H12  CAG  CAE  120.38  3.000
 B6B  H12  CAG  CAT  120.48  3.000
 B6B  CAE  CAG  CAT  119.13  3.000
 B6B  H13  CAE  CAF  120.45  3.000
 B6B  H13  CAE  CAG  121.23  3.000
 B6B  CAF  CAE  CAG  118.32  3.000
 B6B  H14  CAF  NAM  116.51  3.000
 B6B  H14  CAF  CAE  120.23  3.000
 B6B  NAM  CAF  CAE  123.25  3.000
 B6B  CAJ  NAM  CAF  118.18  3.000
 B6B  H15  CAJ  NAM  116.12  3.000
 B6B  H15  CAJ  CAT  120.51  3.000
 B6B  NAM  CAJ  CAT  123.36  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
 B6B  CONST_01  CAR  CAL  CAW  CAV    0.00   0.0  0
 B6B  CONST_04  CAR  CAH  CAI  CAV    0.00   0.0  0
 B6B  CONST_05  CAL  CAR  CAH  CAI    0.00   0.0  0
 B6B  CONST_06  CAL  CAW  CAV  CAI    0.00   0.0  0
 B6B  CONST_07  CAU  CAW  CAV  CAI  180.00   0.0  0
 B6B  CONST_08  CAW  CAL  CAR  CAH    0.00   0.0  0
 B6B  CONST_09  CAW  CAV  CAI  CAH    0.00   0.0  0
 B6B  CONST_10  CAU  CAW  CAL  CAR  180.00   0.0  0
 B6B  CONST_13  CAX  NAO  CAU  CAW  180.00   0.0  0
 B6B  CONST_14  NAN  CAK  CAU  CAW  180.00   0.0  0
 B6B  CONST_15  CAS  CAX  NAO  CAU    0.00   0.0  0
 B6B  CONST_16  CAS  NAN  CAK  CAU    0.00   0.0  0
 B6B  CONST_17  NAN  CAS  CAX  NAO    0.00   0.0  0
 B6B  CONST_18  NAN  CAK  CAU  NAO    0.00   0.0  0
 B6B  CONST_19  CAX  NAO  CAU  CAK    0.00   0.0  0
 B6B  CONST_20  CAX  CAS  NAN  CAK    0.00   0.0  0
 B6B  CONST_21  CAF  NAM  CAJ  CAT    0.00   0.0  0
 B6B  CONST_22  CAF  CAE  CAG  CAT    0.00   0.0  0
 B6B  CONST_23  NAM  CAF  CAE  CAG    0.00   0.0  0
 B6B  CONST_24  NAM  CAJ  CAT  CAG    0.00   0.0  0
 B6B  CONST_25  CAJ  NAM  CAF  CAE    0.00   0.0  0
 B6B  CONST_26  CAJ  CAT  CAG  CAE    0.00   0.0  0
 B6B  CONST_27  CAL  CAW  CAV  OAP  180.00   0.0  0
 B6B  CONST_28  CAU  CAW  CAV  OAP    0.00   0.0  0
 B6B  CONST_29  CAH  CAI  CAV  OAP  180.00   0.0  0
 B6B  CONST_30  NAB  CAR  CAH  CAI  180.00   0.0  0
 B6B  CONST_31  CAW  CAL  CAR  NAB  180.00   0.0  0
 B6B  CONST_32  CAQ  CAX  NAO  CAU  180.00   0.0  0
 B6B  CONST_33  NAC  CAS  CAX  NAO  180.00   0.0  0
 B6B  CONST_34  NAC  CAS  NAN  CAK  180.00   0.0  0
 B6B  CONST_35  CAQ  CAX  CAS  NAN  180.00   0.0  0
 B6B  CONST_36  NAM  CAJ  CAT  CAQ  180.00   0.0  0
 B6B  CONST_37  CAE  CAG  CAT  CAQ  180.00   0.0  0
 B6B  CONST_38  H8   CAL  CAW  CAV  180.00   0.0  0
 B6B  CONST_39  H5   CAH  CAI  CAV  180.00   0.0  0
 B6B  CONST_40  H4   CAI  CAH  CAR  180.00   0.0  0
 B6B  CONST_41  H9   CAK  CAU  CAW    0.00   0.0  0
 B6B  CONST_42  H13  CAE  CAG  CAT  180.00   0.0  0
 B6B  CONST_43  H14  CAF  CAE  CAG  180.00   0.0  0
 B6B  CONST_44  H15  CAJ  CAT  CAG  180.00   0.0  0
 B6B  CONST_45  H12  CAG  CAE  CAF  180.00   0.0  0
 B6B  CONST_48  H10  NAC  CAS  NAN    0.00   0.0  0
 B6B  CONST_49  H11  NAC  CAS  NAN  180.00   0.0  0
 B6B  Var_01    CAT  CAQ  CAX  NAO   -5.52  30.0  2
 B6B  Var_02    CAJ  CAT  CAQ  CAX  -43.07  30.0  2
 B6B  Var_03    CAW  CAV  OAP  CAA  174.20  30.0  1
 B6B  Var_04    H1   CAA  OAP  CAV  -57.47  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
 B6B  plan-1  OAP  0.020
 B6B  plan-1  CAV  0.020
 B6B  plan-1  CAI  0.020
 B6B  plan-1  CAH  0.020
 B6B  plan-1  CAR  0.020
 B6B  plan-1  NAB  0.020
 B6B  plan-1  CAL  0.020
 B6B  plan-1  CAW  0.020
 B6B  plan-1  CAU  0.020
 B6B  plan-1  H4   0.020
 B6B  plan-1  H5   0.020
 B6B  plan-1  H8   0.020
 B6B  plan-2  CAW  0.020
 B6B  plan-2  CAU  0.020
 B6B  plan-2  NAO  0.020
 B6B  plan-2  CAK  0.020
 B6B  plan-2  NAN  0.020
 B6B  plan-2  CAS  0.020
 B6B  plan-2  NAC  0.020
 B6B  plan-2  CAX  0.020
 B6B  plan-2  CAQ  0.020
 B6B  plan-2  H9   0.020
 B6B  plan-3  CAQ  0.020
 B6B  plan-3  CAT  0.020
 B6B  plan-3  CAG  0.020
 B6B  plan-3  CAE  0.020
 B6B  plan-3  CAF  0.020
 B6B  plan-3  NAM  0.020
 B6B  plan-3  CAJ  0.020
 B6B  plan-3  H12  0.020
 B6B  plan-3  H13  0.020
 B6B  plan-3  H14  0.020
 B6B  plan-3  H15  0.020
 B6B  plan-4  CAR  0.020
 B6B  plan-4  NAB  0.020
 B6B  plan-4  H6   0.020
 B6B  plan-4  H7   0.020
 B6B  plan-5  CAS  0.020
 B6B  plan-5  NAC  0.020
 B6B  plan-5  H10  0.020
 B6B  plan-5  H11  0.020
 B6B  plan-6  CAX  0.020
 B6B  plan-6  CAQ  0.020
 B6B  plan-6  OAD  0.020
 B6B  plan-6  CAT  0.020

