# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 17:01:51 2022
#   Inital geometry file: a 121 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1c2ccccc2c3c1c4n(CCC#N)c5ccccc5c4c6CNC(=O)c36
#
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
 85X  85X  'None                     '  ligand  47  29  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_85X
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
 85X  OAC  O  O     0  -0.479  -3.3381   3.2879  -0.1627
 85X  CAQ  C  CR5   0   0.508  -2.1291   3.1637  -0.0338
 85X  NAP  N  NR15  0  -0.669  -1.2486   4.1781   0.1220
 85X  CAN  C  CH2   0  -0.299   0.1261   3.7659   0.2358
 85X  CAR  C  CR56  0  -0.021   0.0022   2.2801   0.1370
 85X  CAS  C  CR56  0  -0.207  -1.3182   1.9240  -0.0143
 85X  CAY  C  CR56  0   0.058  -1.6811   0.5692  -0.0989
 85X  CAT  C  CR56  0   0.047  -2.9390  -0.1210  -0.2087
 85X  CAI  C  CR16  0  -0.401  -4.2710   0.2831  -0.3372
 85X  CAE  C  CR16  0  -0.262  -5.2616  -0.6790  -0.3954
 85X  CAG  C  CR16  0  -0.269  -4.9460  -2.0414  -0.3242
 85X  CAK  C  CR16  0  -0.330  -3.6370  -2.4680  -0.1997
 85X  CAV  C  CR56  0   0.334  -2.6417  -1.4941  -0.1505
 85X  NBB  N  NR5   0  -0.611  -1.2851  -1.6742  -0.0233
 85X  CAA  C  CH3   0  -0.575  -0.7454  -2.8998   0.5222
 85X  CAZ  C  CR56  0   0.288  -0.6795  -0.4289  -0.0285
 85X  CBA  C  CR56  0   0.330   0.6801  -0.0509  -0.0130
 85X  CAX  C  CR56  0   0.004   1.0042   1.3153   0.1279
 85X  CAU  C  CR56  0   0.078   2.4341   1.4190   0.1352
 85X  CAJ  C  CR16  0  -0.401   3.3214   2.4885   0.2456
 85X  CAF  C  CR16  0  -0.261   4.6785   2.2390   0.1473
 85X  CAH  C  CR16  0  -0.268   5.1505   0.9406  -0.0713
 85X  CAL  C  CR16  0  -0.327   4.2853  -0.1355  -0.1791
 85X  CAW  C  CR56  0   0.347   2.9225   0.1179  -0.0546
 85X  NBC  N  NR5   0  -0.639   1.8628  -0.7669  -0.1357
 85X  CAO  C  CH2   0  -0.354   2.0542  -2.0882  -0.6851
 85X  CAM  C  CH2   0  -0.574   2.6209  -3.0714   0.3498
 85X  CAD  C  CSP   0   0.129   2.7222  -4.4093  -0.2080
 85X  NAB  N  NS    0  -0.261   2.7890  -5.4634  -0.6634
 85X  H1   H  HCH2  0   0.267   0.7412   4.1851  -0.5665
 85X  H2   H  HCR6  0   0.266  -4.5180   1.3324  -0.3896
 85X  H3   H  HCR6  0   0.251  -6.2956  -0.3774  -0.4987
 85X  H4   H  HCR6  0   0.257  -5.7385  -2.7766  -0.3734
 85X  H5   H  HCR6  0   0.268  -3.4039  -3.5240  -0.1576
 85X  H6   H  HCH3  0   0.250  -0.3769  -3.5808  -0.2444
 85X  H7   H  HCH3  0   0.263   0.0477  -2.6744   1.2297
 85X  H8   H  HCH3  0   0.286  -1.5210  -3.4186   1.0814
 85X  H9   H  HCR6  0   0.256   2.9641   3.4979   0.4041
 85X  H10  H  HCR6  0   0.258   5.3836   3.0546   0.2333
 85X  H11  H  HCR6  0   0.261   6.2154   0.7692  -0.1572
 85X  H12  H  HCR6  0   0.268   4.6767  -1.1282  -0.3574
 85X  H13  H  HCH2  0   0.303   1.1169  -2.4506  -1.0959
 85X  H14  H  HCH2  0   0.305   2.7445  -2.0224  -1.5285
 85X  H15  H  HCH2  0   0.331   3.6149  -2.7660   0.6793
 85X  H16  H  HCH2  0   0.324   1.9983  -3.1177   1.2432
 85X  H17  H  HNR5  0   0.404  -1.5320   5.1441   0.1346
 85X  H18  H  HCH2  0   0.269   0.5662   4.0795   1.1872

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
 85X  NAB  CAD  triple    1.150  0.020  1.150
 85X  CAH  CAF  aromatic  1.399  0.020  1.399
 85X  CAH  CAL  aromatic  1.385  0.020  1.385
 85X  CAF  CAJ  aromatic  1.383  0.020  1.383
 85X  CAD  CAM  single    1.453  0.020  1.453
 85X  CAL  CAW  aromatic  1.392  0.020  1.392
 85X  CAJ  CAU  aromatic  1.394  0.020  1.394
 85X  CAW  CAU  aromatic  1.403  0.020  1.403
 85X  CAW  NBC  aromatic  1.383  0.020  1.383
 85X  CAU  CAX  aromatic  1.434  0.020  1.434
 85X  CAM  CAO  single    1.536  0.020  1.536
 85X  NBC  CAO  single    1.444  0.020  1.444
 85X  NBC  CBA  aromatic  1.388  0.020  1.388
 85X  CAX  CBA  aromatic  1.411  0.020  1.411
 85X  CAX  CAR  aromatic  1.391  0.020  1.391
 85X  CAN  CAR  single    1.494  0.020  1.494
 85X  CAN  NAP  single    1.440  0.020  1.440
 85X  CBA  CAZ  aromatic  1.411  0.020  1.411
 85X  CAR  CAS  aromatic  1.376  0.020  1.376
 85X  NAP  CAQ  single    1.352  0.020  1.352
 85X  CAZ  CAY  aromatic  1.416  0.020  1.416
 85X  CAZ  NBB  aromatic  1.385  0.020  1.385
 85X  CAS  CAQ  single    1.481  0.020  1.481
 85X  CAS  CAY  aromatic  1.405  0.020  1.405
 85X  CAA  NBB  single    1.446  0.020  1.446
 85X  CAQ  OAC  double    1.222  0.020  1.222
 85X  CAY  CAT  aromatic  1.439  0.020  1.439
 85X  NBB  CAV  aromatic  1.374  0.020  1.374
 85X  CAT  CAV  aromatic  1.406  0.020  1.406
 85X  CAT  CAI  aromatic  1.398  0.020  1.398
 85X  CAV  CAK  aromatic  1.393  0.020  1.393
 85X  CAI  CAE  aromatic  1.382  0.020  1.382
 85X  CAK  CAG  aromatic  1.382  0.020  1.382
 85X  CAE  CAG  aromatic  1.400  0.020  1.400
 85X  CAN  H1   single    0.970  0.020  1.090
 85X  CAI  H2   single    0.930  0.020  1.080
 85X  CAE  H3   single    0.930  0.020  1.080
 85X  CAG  H4   single    0.930  0.020  1.080
 85X  CAK  H5   single    0.930  0.020  1.080
 85X  CAA  H6   single    0.970  0.020  1.090
 85X  CAA  H7   single    0.970  0.020  1.090
 85X  CAA  H8   single    0.970  0.020  1.090
 85X  CAJ  H9   single    0.930  0.020  1.080
 85X  CAF  H10  single    0.930  0.020  1.080
 85X  CAH  H11  single    0.930  0.020  1.080
 85X  CAL  H12  single    0.930  0.020  1.080
 85X  CAO  H13  single    0.970  0.020  1.090
 85X  CAO  H14  single    0.970  0.020  1.090
 85X  CAM  H15  single    0.970  0.020  1.090
 85X  CAM  H16  single    0.970  0.020  1.090
 85X  NAP  H17  single    0.860  0.020  1.020
 85X  CAN  H18  single    0.970  0.020  1.090

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
 85X  CAS  CAQ  NAP  105.65  3.000
 85X  CAS  CAQ  OAC  128.89  3.000
 85X  NAP  CAQ  OAC  125.46  3.000
 85X  H17  NAP  CAN  122.85  3.000
 85X  H17  NAP  CAQ  122.54  3.000
 85X  CAN  NAP  CAQ  114.59  3.000
 85X  H18  CAN  H1   107.55  3.000
 85X  H18  CAN  CAR  112.08  3.000
 85X  H1   CAN  CAR  112.27  3.000
 85X  H18  CAN  NAP  111.76  3.000
 85X  H1   CAN  NAP  111.66  3.000
 85X  CAR  CAN  NAP  101.55  3.000
 85X  CAX  CAR  CAS  120.73  3.000
 85X  CAS  CAR  CAN  110.13  3.000
 85X  CAX  CAR  CAN  129.08  3.000
 85X  CAY  CAS  CAR  120.26  3.000
 85X  CAY  CAS  CAQ  131.66  3.000
 85X  CAR  CAS  CAQ  108.07  3.000
 85X  CAZ  CAY  CAT  106.51  3.000
 85X  CAT  CAY  CAS  133.85  3.000
 85X  CAZ  CAY  CAS  119.61  3.000
 85X  CAV  CAT  CAI  119.17  3.000
 85X  CAI  CAT  CAY  134.54  3.000
 85X  CAV  CAT  CAY  106.29  3.000
 85X  H2   CAI  CAE  120.72  3.000
 85X  H2   CAI  CAT  120.23  3.000
 85X  CAE  CAI  CAT  119.05  3.000
 85X  H3   CAE  CAG  119.43  3.000
 85X  H3   CAE  CAI  119.66  3.000
 85X  CAG  CAE  CAI  120.91  3.000
 85X  H4   CAG  CAK  119.21  3.000
 85X  H4   CAG  CAE  119.58  3.000
 85X  CAK  CAG  CAE  121.21  3.000
 85X  H5   CAK  CAV  121.79  3.000
 85X  H5   CAK  CAG  120.57  3.000
 85X  CAV  CAK  CAG  117.64  3.000
 85X  NBB  CAV  CAK  128.08  3.000
 85X  CAK  CAV  CAT  122.02  3.000
 85X  NBB  CAV  CAT  109.90  3.000
 85X  CAZ  NBB  CAA  126.90  3.000
 85X  CAA  NBB  CAV  120.95  3.000
 85X  CAZ  NBB  CAV  108.27  3.000
 85X  H8   CAA  H7   106.54  3.000
 85X  H8   CAA  H6   107.75  3.000
 85X  H7   CAA  H6   109.94  3.000
 85X  H8   CAA  NBB  109.39  3.000
 85X  H7   CAA  NBB  110.01  3.000
 85X  H6   CAA  NBB  112.99  3.000
 85X  CBA  CAZ  NBB  131.47  3.000
 85X  NBB  CAZ  CAY  108.95  3.000
 85X  CBA  CAZ  CAY  119.56  3.000
 85X  NBC  CBA  CAX  108.22  3.000
 85X  CAX  CBA  CAZ  118.80  3.000
 85X  NBC  CBA  CAZ  132.98  3.000
 85X  CAU  CAX  CBA  107.43  3.000
 85X  CBA  CAX  CAR  120.45  3.000
 85X  CAU  CAX  CAR  131.92  3.000
 85X  CAW  CAU  CAJ  120.05  3.000
 85X  CAW  CAU  CAX  106.23  3.000
 85X  CAJ  CAU  CAX  133.69  3.000
 85X  H9   CAJ  CAF  120.17  3.000
 85X  H9   CAJ  CAU  121.12  3.000
 85X  CAF  CAJ  CAU  118.71  3.000
 85X  H10  CAF  CAH  119.50  3.000
 85X  H10  CAF  CAJ  119.86  3.000
 85X  CAH  CAF  CAJ  120.64  3.000
 85X  H11  CAH  CAL  119.05  3.000
 85X  H11  CAH  CAF  119.44  3.000
 85X  CAL  CAH  CAF  121.51  3.000
 85X  H12  CAL  CAW  122.41  3.000
 85X  H12  CAL  CAH  119.99  3.000
 85X  CAW  CAL  CAH  117.60  3.000
 85X  NBC  CAW  CAL  128.95  3.000
 85X  NBC  CAW  CAU  109.55  3.000
 85X  CAL  CAW  CAU  121.46  3.000
 85X  CAO  NBC  CAW  120.42  3.000
 85X  CAO  NBC  CBA  128.22  3.000
 85X  CAW  NBC  CBA  108.52  3.000
 85X  H14  CAO  H13  105.88  3.000
 85X  H14  CAO  CAM  109.01  3.000
 85X  H13  CAO  CAM  111.09  3.000
 85X  H14  CAO  NBC  108.82  3.000
 85X  H13  CAO  NBC  109.58  3.000
 85X  CAM  CAO  NBC  112.23  3.000
 85X  H16  CAM  H15  106.55  3.000
 85X  H16  CAM  CAD  108.38  3.000
 85X  H15  CAM  CAD  108.08  3.000
 85X  H16  CAM  CAO  111.63  3.000
 85X  H15  CAM  CAO  111.13  3.000
 85X  CAD  CAM  CAO  110.88  3.000
 85X  NAB  CAD  CAM  180.00  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
 85X  CONST_01  CAJ  CAU  CAX  CAR     0.00   0.0  0
 85X  CONST_02  CAW  CAU  CAX  CAR   180.00   0.0  0
 85X  CONST_03  NBC  CBA  CAX  CAR   180.00   0.0  0
 85X  CONST_04  CAZ  CBA  CAX  CAR     0.00   0.0  0
 85X  CONST_05  CAZ  CAY  CAS  CAR     0.00   0.0  0
 85X  CONST_06  CAT  CAY  CAS  CAR   180.00   0.0  0
 85X  CONST_07  CAU  CAX  CAR  CAS   180.00   0.0  0
 85X  CONST_08  CBA  CAX  CAR  CAS     0.00   0.0  0
 85X  CONST_09  CBA  CAZ  CAY  CAS     0.00   0.0  0
 85X  CONST_10  NBB  CAZ  CAY  CAS   180.00   0.0  0
 85X  CONST_11  CAV  CAT  CAY  CAS   180.00   0.0  0
 85X  CONST_12  CAI  CAT  CAY  CAS     0.00   0.0  0
 85X  CONST_13  NBC  CBA  CAZ  CAY   180.00   0.0  0
 85X  CONST_14  CAX  CBA  CAZ  CAY     0.00   0.0  0
 85X  CONST_15  CAV  NBB  CAZ  CAY     0.00   0.0  0
 85X  CONST_16  CAX  CAR  CAS  CAY     0.00   0.0  0
 85X  CONST_17  NBB  CAV  CAT  CAY     0.00   0.0  0
 85X  CONST_18  CAK  CAV  CAT  CAY   180.00   0.0  0
 85X  CONST_19  CAE  CAI  CAT  CAY   180.00   0.0  0
 85X  CONST_20  CBA  CAZ  CAY  CAT   180.00   0.0  0
 85X  CONST_21  NBB  CAZ  CAY  CAT     0.00   0.0  0
 85X  CONST_22  CAZ  NBB  CAV  CAT     0.00   0.0  0
 85X  CONST_23  CAG  CAK  CAV  CAT     0.00   0.0  0
 85X  CONST_24  CAG  CAE  CAI  CAT     0.00   0.0  0
 85X  CONST_25  CAZ  CAY  CAT  CAI   180.00   0.0  0
 85X  CONST_26  NBB  CAV  CAT  CAI   180.00   0.0  0
 85X  CONST_27  CAK  CAV  CAT  CAI     0.00   0.0  0
 85X  CONST_28  CAK  CAG  CAE  CAI     0.00   0.0  0
 85X  CONST_29  CAV  CAT  CAI  CAE     0.00   0.0  0
 85X  CONST_30  CAV  CAK  CAG  CAE     0.00   0.0  0
 85X  CONST_31  NBB  CAV  CAK  CAG   180.00   0.0  0
 85X  CONST_32  CAZ  NBB  CAV  CAK   180.00   0.0  0
 85X  CONST_33  CBA  CAZ  NBB  CAV   180.00   0.0  0
 85X  CONST_34  CAZ  CAY  CAT  CAV     0.00   0.0  0
 85X  CONST_35  NBC  CBA  CAZ  NBB     0.00   0.0  0
 85X  CONST_36  CAX  CBA  CAZ  NBB   180.00   0.0  0
 85X  CONST_37  CAW  NBC  CBA  CAZ   180.00   0.0  0
 85X  CONST_38  CAU  CAX  CBA  CAZ   180.00   0.0  0
 85X  CONST_39  CAL  CAW  NBC  CBA   180.00   0.0  0
 85X  CONST_40  CAU  CAW  NBC  CBA     0.00   0.0  0
 85X  CONST_41  CAJ  CAU  CAX  CBA   180.00   0.0  0
 85X  CONST_42  CAW  CAU  CAX  CBA     0.00   0.0  0
 85X  CONST_43  CAF  CAJ  CAU  CAX   180.00   0.0  0
 85X  CONST_44  CAL  CAW  CAU  CAX   180.00   0.0  0
 85X  CONST_45  NBC  CAW  CAU  CAX     0.00   0.0  0
 85X  CONST_46  CAW  NBC  CBA  CAX     0.00   0.0  0
 85X  CONST_47  CAH  CAF  CAJ  CAU     0.00   0.0  0
 85X  CONST_48  CAH  CAL  CAW  CAU     0.00   0.0  0
 85X  CONST_49  NBC  CBA  CAX  CAU     0.00   0.0  0
 85X  CONST_50  CAL  CAH  CAF  CAJ     0.00   0.0  0
 85X  CONST_51  CAL  CAW  CAU  CAJ     0.00   0.0  0
 85X  CONST_52  NBC  CAW  CAU  CAJ   180.00   0.0  0
 85X  CONST_53  CAW  CAL  CAH  CAF     0.00   0.0  0
 85X  CONST_54  CAW  CAU  CAJ  CAF     0.00   0.0  0
 85X  CONST_55  NBC  CAW  CAL  CAH   180.00   0.0  0
 85X  CONST_56  CAS  CAQ  NAP  CAN     0.00   0.0  0
 85X  CONST_64  CAO  NBC  CAW  CAL     0.00   0.0  0
 85X  CONST_65  CAN  NAP  CAQ  OAC   180.00   0.0  0
 85X  CONST_66  H2   CAI  CAT  CAY     0.00   0.0  0
 85X  CONST_67  H5   CAK  CAV  CAT   180.00   0.0  0
 85X  CONST_68  H3   CAE  CAI  CAT   180.00   0.0  0
 85X  CONST_69  H4   CAG  CAE  CAI   180.00   0.0  0
 85X  CONST_70  H9   CAJ  CAU  CAX     0.00   0.0  0
 85X  CONST_71  H10  CAF  CAJ  CAU   180.00   0.0  0
 85X  CONST_72  H12  CAL  CAW  CAU   180.00   0.0  0
 85X  CONST_73  H11  CAH  CAF  CAJ   180.00   0.0  0
 85X  CONST_74  H17  NAP  CAQ  CAS   180.00   0.0  0
 85X  Var_01    H1   CAN  NAP  CAQ   119.43  30.0  1
 85X  Var_02    CAM  CAO  NBC  CBA  -118.86  30.0  2
 85X  Var_03    H6   CAA  NBB  CAV   100.93  30.0  2
 85X  Var_04    CAD  CAM  CAO  NBC   176.39  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
 85X  plan-1  OAC  0.020
 85X  plan-1  CAQ  0.020
 85X  plan-1  NAP  0.020
 85X  plan-1  CAN  0.020
 85X  plan-1  CAR  0.020
 85X  plan-1  CAS  0.020
 85X  plan-1  CAY  0.020
 85X  plan-1  CAT  0.020
 85X  plan-1  CAI  0.020
 85X  plan-1  CAE  0.020
 85X  plan-1  CAG  0.020
 85X  plan-1  CAK  0.020
 85X  plan-1  CAV  0.020
 85X  plan-1  NBB  0.020
 85X  plan-1  CAA  0.020
 85X  plan-1  CAZ  0.020
 85X  plan-1  CBA  0.020
 85X  plan-1  CAX  0.020
 85X  plan-1  CAU  0.020
 85X  plan-1  CAJ  0.020
 85X  plan-1  CAF  0.020
 85X  plan-1  CAH  0.020
 85X  plan-1  CAL  0.020
 85X  plan-1  CAW  0.020
 85X  plan-1  NBC  0.020
 85X  plan-1  CAO  0.020
 85X  plan-1  H2   0.020
 85X  plan-1  H3   0.020
 85X  plan-1  H4   0.020
 85X  plan-1  H5   0.020
 85X  plan-1  H9   0.020
 85X  plan-1  H10  0.020
 85X  plan-1  H11  0.020
 85X  plan-1  H12  0.020
 85X  plan-1  H17  0.020

