# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 22:23:35 2020
#   Inital geometry file: a 109 line input string
#   Ligand name: 5-chloranyl-7-[(1~{R},5~{S})-3-methoxy-8-azabicyclo[3.2.1]octan-8-yl]-6-[2,4,6-tris(fluoranyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CO[C@H]1C[C@H]2CC[C@@H](C1)N2c3n4ncnc4nc(Cl)c3c5c(F)cc(F)cc5F
#
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
 8Z8  8Z8  5-chloranyl-7-[(1~{R},5~{S})-3-methoxy-8-azabicyclo[3.2.1]octan-8-yl]-6-[2,4,6-tris(fluoranyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine  ligand  46  29  .  2021-08-06  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_8Z8
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
 8Z8  CAA  C   CR6   0  -0.033  -1.0874  -0.7267   0.2311
 8Z8  CAB  C   CR6   0   0.709   0.2178  -1.0943  -0.1520
 8Z8  CAD  C   CR56  0   0.605  -0.6299  -3.3627  -0.1838
 8Z8  CAF  C   CR6   0   0.152  -2.0345  -1.7495   0.3959
 8Z8  CAI  C   CH1   0   0.030   3.9436   0.2960   0.6811
 8Z8  CAJ  C   CH2   0  -0.436   2.6474   0.7692   1.3505
 8Z8  CAK  C   CH1   0  -0.155   1.4977   1.0013   0.3686
 8Z8  CAL  C   CR6   0  -0.485  -1.5179   0.6794   0.2928
 8Z8  CAM  C   CR6   0   0.606  -1.8741   1.3076   1.4802
 8Z8  CAN  C   CR16  0  -0.576  -2.3248   2.6085   1.5486
 8Z8  CAO  C   CR6   0   0.566  -2.4210   3.3022   0.3565
 8Z8  CAP  C   CR16  0  -0.572  -2.0936   2.7477  -0.8651
 8Z8  CAQ  C   CR6   0   0.610  -1.6537   1.4390  -0.8609
 8Z8  CAU  C   CH1   0  -0.148   2.4002  -0.4084  -1.2312
 8Z8  CAV  C   CH2   0  -0.442   3.6509  -0.7263  -0.4164
 8Z8  CAY  C   CH2   0  -0.449   1.8550   1.9323  -0.7945
 8Z8  CAZ  C   CH2   0  -0.430   2.4181   0.9875  -1.8736
 8Z8  CBB  C   CR15  0   0.054   1.1271  -4.3323  -0.7410
 8Z8  FAR  F   F     0  -0.297  -2.8522   4.5633   0.3875
 8Z8  FAS  F   F     0  -0.284  -1.7534   0.6127   2.6102
 8Z8  FAT  F   F     0  -0.287  -1.3341   0.8707  -2.0238
 8Z8  NAC  N   N     0  -0.439   0.3739  -2.4400  -0.3698
 8Z8  NAE  N   N     0  -0.449  -1.8521  -3.0239   0.2154
 8Z8  NAH  N   NT    0  -0.480   1.2524  -0.2774  -0.3136
 8Z8  NBA  N   N     0  -0.272   1.5079  -3.0783  -0.7146
 8Z8  NBC  N   N     0  -0.494  -0.1572  -4.5678  -0.4276
 8Z8  CL1  CL  CL    0  -0.075  -3.6441  -1.2997   0.8413
 8Z8  H1   H   HCH1  0   0.226   4.5613  -0.1911   1.4490
 8Z8  H2   H   HCH2  0   0.249   2.3335   0.0152   2.0776
 8Z8  H3   H   HCH2  0   0.259   2.8140   1.6859   1.9211
 8Z8  H4   H   HCH1  0   0.281   0.6306   1.3435   0.9216
 8Z8  H5   H   HCR6  0   0.314  -2.5861   3.0650   2.4937
 8Z8  H6   H   HCR6  0   0.315  -2.1812   3.3099  -1.7852
 8Z8  H7   H   HCH1  0   0.281   2.2269  -1.1875  -1.9665
 8Z8  H8   H   HCH2  0   0.248   4.5124  -0.8017  -1.0840
 8Z8  H9   H   HCH2  0   0.256   3.5178  -1.7087   0.0377
 8Z8  H10  H   HCH3  0   0.205   4.6404   2.7779   1.6451
 8Z8  H11  H   HCH3  0   0.204   5.9630   1.6030   1.7330
 8Z8  H12  H   HCH3  0   0.235   5.9738   2.8681   0.4916
 8Z8  H13  H   HCH2  0   0.248   0.9618   2.4421  -1.1562
 8Z8  H14  H   HCH2  0   0.258   2.5595   2.7029  -0.4910
 8Z8  H15  H   HCH2  0   0.251   3.4194   1.2620  -2.1988
 8Z8  H16  H   HCH2  0   0.249   1.7739   0.9864  -2.7531
 8Z8  H17  H   HCR5  0   0.283   1.8231  -5.1158  -1.0001
 8Z8  OAW  O   O2    0  -0.484   4.6888   1.3544   0.1099
 8Z8  CAX  C   CH3   0  -0.403   5.3342   2.1804   1.0439

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
 8Z8  CBB  NBC  aromatic  1.343  0.020  1.343
 8Z8  CBB  NBA  aromatic  1.311  0.020  1.311
 8Z8  NBC  CAD  aromatic  1.317  0.020  1.317
 8Z8  NBA  NAC  aromatic  1.346  0.020  1.346
 8Z8  CAY  CAZ  single    1.541  0.020  1.541
 8Z8  CAY  CAK  single    1.532  0.020  1.532
 8Z8  CAD  NAC  aromatic  1.376  0.020  1.376
 8Z8  CAD  NAE  aromatic  1.330  0.020  1.330
 8Z8  NAC  CAB  aromatic  1.372  0.020  1.372
 8Z8  CAZ  CAU  single    1.537  0.020  1.537
 8Z8  CAK  NAH  single    1.470  0.020  1.470
 8Z8  CAK  CAJ  single    1.530  0.020  1.530
 8Z8  NAE  CAF  aromatic  1.300  0.020  1.300
 8Z8  CAB  NAH  single    1.328  0.020  1.328
 8Z8  CAB  CAA  aromatic  1.409  0.020  1.409
 8Z8  NAH  CAU  single    1.475  0.020  1.475
 8Z8  CAJ  CAI  single    1.534  0.020  1.534
 8Z8  OAW  CAI  single    1.415  0.020  1.415
 8Z8  OAW  CAX  single    1.404  0.020  1.404
 8Z8  CAU  CAV  single    1.526  0.020  1.526
 8Z8  CAF  CAA  aromatic  1.404  0.020  1.404
 8Z8  CAF  CL1  single    1.730  0.020  1.730
 8Z8  CAA  CAL  single    1.472  0.020  1.472
 8Z8  CAI  CAV  single    1.528  0.020  1.528
 8Z8  FAT  CAQ  single    1.333  0.020  1.333
 8Z8  CAL  CAQ  aromatic  1.388  0.020  1.388
 8Z8  CAL  CAM  aromatic  1.390  0.020  1.390
 8Z8  CAQ  CAP  aromatic  1.381  0.020  1.381
 8Z8  FAS  CAM  single    1.332  0.020  1.332
 8Z8  CAM  CAN  aromatic  1.378  0.020  1.378
 8Z8  CAP  CAO  aromatic  1.381  0.020  1.381
 8Z8  CAN  CAO  aromatic  1.383  0.020  1.383
 8Z8  CAO  FAR  single    1.333  0.020  1.333
 8Z8  CAI  H1   single    0.970  0.020  1.090
 8Z8  CAJ  H2   single    0.970  0.020  1.090
 8Z8  CAJ  H3   single    0.970  0.020  1.090
 8Z8  CAK  H4   single    0.970  0.020  1.090
 8Z8  CAN  H5   single    0.930  0.020  1.080
 8Z8  CAP  H6   single    0.930  0.020  1.080
 8Z8  CAU  H7   single    0.970  0.020  1.090
 8Z8  CAV  H8   single    0.970  0.020  1.090
 8Z8  CAV  H9   single    0.970  0.020  1.090
 8Z8  CAX  H10  single    0.970  0.020  1.090
 8Z8  CAX  H11  single    0.970  0.020  1.090
 8Z8  CAX  H12  single    0.970  0.020  1.090
 8Z8  CAY  H13  single    0.970  0.020  1.090
 8Z8  CAY  H14  single    0.970  0.020  1.090
 8Z8  CAZ  H15  single    0.970  0.020  1.090
 8Z8  CAZ  H16  single    0.970  0.020  1.090
 8Z8  CBB  H17  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
 8Z8  CAL  CAA  CAF  119.59  3.000
 8Z8  CAL  CAA  CAB  122.11  3.000
 8Z8  CAF  CAA  CAB  117.83  3.000
 8Z8  NAH  CAB  NAC  119.69  3.000
 8Z8  NAH  CAB  CAA  126.46  3.000
 8Z8  NAC  CAB  CAA  113.85  3.000
 8Z8  NBC  CAD  NAE  128.21  3.000
 8Z8  NAE  CAD  NAC  122.70  3.000
 8Z8  NBC  CAD  NAC  109.07  3.000
 8Z8  CL1  CAF  NAE  114.91  3.000
 8Z8  CL1  CAF  CAA  117.95  3.000
 8Z8  NAE  CAF  CAA  127.11  3.000
 8Z8  H1   CAI  OAW  108.51  3.000
 8Z8  H1   CAI  CAV  108.23  3.000
 8Z8  OAW  CAI  CAV  108.14  3.000
 8Z8  H1   CAI  CAJ  107.86  3.000
 8Z8  CAV  CAI  CAJ  110.98  3.000
 8Z8  OAW  CAI  CAJ  112.99  3.000
 8Z8  H3   CAJ  H2   105.96  3.000
 8Z8  H3   CAJ  CAK  108.82  3.000
 8Z8  H2   CAJ  CAK  108.40  3.000
 8Z8  H3   CAJ  CAI  110.97  3.000
 8Z8  H2   CAJ  CAI  108.67  3.000
 8Z8  CAK  CAJ  CAI  113.69  3.000
 8Z8  H4   CAK  NAH  112.20  3.000
 8Z8  H4   CAK  CAY  112.46  3.000
 8Z8  NAH  CAK  CAY  102.43  3.000
 8Z8  H4   CAK  CAJ  108.77  3.000
 8Z8  NAH  CAK  CAJ  106.94  3.000
 8Z8  CAY  CAK  CAJ  113.84  3.000
 8Z8  CAQ  CAL  CAM  115.95  3.000
 8Z8  CAM  CAL  CAA  122.87  3.000
 8Z8  CAQ  CAL  CAA  121.11  3.000
 8Z8  FAS  CAM  CAN  118.68  3.000
 8Z8  CAN  CAM  CAL  123.56  3.000
 8Z8  FAS  CAM  CAL  117.76  3.000
 8Z8  H5   CAN  CAO  121.67  3.000
 8Z8  H5   CAN  CAM  121.37  3.000
 8Z8  CAO  CAN  CAM  116.96  3.000
 8Z8  FAR  CAO  CAP  118.50  3.000
 8Z8  FAR  CAO  CAN  118.49  3.000
 8Z8  CAP  CAO  CAN  123.01  3.000
 8Z8  H6   CAP  CAQ  121.40  3.000
 8Z8  H6   CAP  CAO  121.63  3.000
 8Z8  CAQ  CAP  CAO  116.96  3.000
 8Z8  FAT  CAQ  CAP  118.54  3.000
 8Z8  CAP  CAQ  CAL  123.54  3.000
 8Z8  FAT  CAQ  CAL  117.92  3.000
 8Z8  H7   CAU  NAH  111.16  3.000
 8Z8  H7   CAU  CAZ  111.76  3.000
 8Z8  NAH  CAU  CAZ  100.86  3.000
 8Z8  H7   CAU  CAV  110.07  3.000
 8Z8  NAH  CAU  CAV  108.90  3.000
 8Z8  CAZ  CAU  CAV  113.76  3.000
 8Z8  H9   CAV  H8   106.77  3.000
 8Z8  H9   CAV  CAU  108.05  3.000
 8Z8  H8   CAV  CAU  109.53  3.000
 8Z8  H9   CAV  CAI  109.09  3.000
 8Z8  H8   CAV  CAI  109.51  3.000
 8Z8  CAU  CAV  CAI  113.64  3.000
 8Z8  H14  CAY  H13  106.98  3.000
 8Z8  H14  CAY  CAZ  113.15  3.000
 8Z8  H13  CAY  CAZ  110.72  3.000
 8Z8  H14  CAY  CAK  111.71  3.000
 8Z8  H13  CAY  CAK  110.18  3.000
 8Z8  CAZ  CAY  CAK  104.14  3.000
 8Z8  H16  CAZ  H15  107.63  3.000
 8Z8  H16  CAZ  CAY  110.47  3.000
 8Z8  H15  CAZ  CAY  113.01  3.000
 8Z8  H16  CAZ  CAU  109.23  3.000
 8Z8  H15  CAZ  CAU  111.40  3.000
 8Z8  CAY  CAZ  CAU  105.07  3.000
 8Z8  H17  CBB  NBC  123.05  3.000
 8Z8  H17  CBB  NBA  120.79  3.000
 8Z8  NBC  CBB  NBA  116.17  3.000
 8Z8  NBA  NAC  CAD  109.34  3.000
 8Z8  CAD  NAC  CAB  123.59  3.000
 8Z8  NBA  NAC  CAB  126.98  3.000
 8Z8  CAF  NAE  CAD  114.86  3.000
 8Z8  CAU  NAH  CAK  103.65  3.000
 8Z8  CAU  NAH  CAB  128.84  3.000
 8Z8  CAK  NAH  CAB  127.49  3.000
 8Z8  NAC  NBA  CBB  102.36  3.000
 8Z8  CBB  NBC  CAD  103.06  3.000
 8Z8  CAX  OAW  CAI  114.44  3.000
 8Z8  H12  CAX  H11  108.31  3.000
 8Z8  H12  CAX  H10  107.81  3.000
 8Z8  H11  CAX  H10  107.78  3.000
 8Z8  H12  CAX  OAW  107.70  3.000
 8Z8  H11  CAX  OAW  111.82  3.000
 8Z8  H10  CAX  OAW  113.26  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
 8Z8  CONST_01  NBA  NAC  CAB  CAA  180.00   0.0  0
 8Z8  CONST_02  CAD  NAC  CAB  CAA    0.00   0.0  0
 8Z8  CONST_03  CAD  NAE  CAF  CAA    0.00   0.0  0
 8Z8  CONST_04  CAP  CAQ  CAL  CAA  180.00   0.0  0
 8Z8  CONST_05  CAN  CAM  CAL  CAA  180.00   0.0  0
 8Z8  CONST_06  CBB  NBA  NAC  CAB  180.00   0.0  0
 8Z8  CONST_07  NBC  CAD  NAC  CAB  180.00   0.0  0
 8Z8  CONST_08  NAE  CAD  NAC  CAB    0.00   0.0  0
 8Z8  CONST_09  NAE  CAF  CAA  CAB    0.00   0.0  0
 8Z8  CONST_12  NBA  CBB  NBC  CAD    0.00   0.0  0
 8Z8  CONST_13  CBB  NBA  NAC  CAD    0.00   0.0  0
 8Z8  CONST_14  NBC  CAD  NAE  CAF  180.00   0.0  0
 8Z8  CONST_15  NAC  CAD  NAE  CAF    0.00   0.0  0
 8Z8  CONST_16  NAC  CAB  CAA  CAF    0.00   0.0  0
 8Z8  CONST_19  NAC  CAB  CAA  CAL  180.00   0.0  0
 8Z8  CONST_20  NAE  CAF  CAA  CAL  180.00   0.0  0
 8Z8  CONST_21  CAO  CAP  CAQ  CAL    0.00   0.0  0
 8Z8  CONST_22  CAO  CAN  CAM  CAL    0.00   0.0  0
 8Z8  CONST_23  CAP  CAQ  CAL  CAM    0.00   0.0  0
 8Z8  CONST_24  CAP  CAO  CAN  CAM    0.00   0.0  0
 8Z8  CONST_25  CAQ  CAL  CAM  CAN    0.00   0.0  0
 8Z8  CONST_26  CAQ  CAP  CAO  CAN    0.00   0.0  0
 8Z8  CONST_27  NAC  CAD  NBC  CBB    0.00   0.0  0
 8Z8  CONST_28  NAE  CAD  NBC  CBB  180.00   0.0  0
 8Z8  CONST_29  NBC  CBB  NBA  NAC    0.00   0.0  0
 8Z8  CONST_30  NBA  NAC  CAD  NAE  180.00   0.0  0
 8Z8  CONST_31  NBC  CAD  NAC  NBA    0.00   0.0  0
 8Z8  CONST_32  NAH  CAB  NAC  CAD  180.00   0.0  0
 8Z8  CONST_33  NAH  CAB  CAA  CAF  180.00   0.0  0
 8Z8  CONST_34  NAH  CAB  CAA  CAL    0.00   0.0  0
 8Z8  CONST_35  NBA  NAC  CAB  NAH    0.00   0.0  0
 8Z8  CONST_36  FAT  CAQ  CAL  CAA    0.00   0.0  0
 8Z8  CONST_37  FAS  CAM  CAL  CAA    0.00   0.0  0
 8Z8  CONST_38  CL1  CAF  CAA  CAB  180.00   0.0  0
 8Z8  CONST_39  CL1  CAF  NAE  CAD  180.00   0.0  0
 8Z8  CONST_40  CL1  CAF  CAA  CAL    0.00   0.0  0
 8Z8  CONST_41  FAT  CAQ  CAL  CAM  180.00   0.0  0
 8Z8  CONST_42  FAR  CAO  CAN  CAM  180.00   0.0  0
 8Z8  CONST_43  FAT  CAQ  CAP  CAO  180.00   0.0  0
 8Z8  CONST_44  FAS  CAM  CAN  CAO  180.00   0.0  0
 8Z8  CONST_45  FAS  CAM  CAL  CAQ  180.00   0.0  0
 8Z8  CONST_46  FAR  CAO  CAP  CAQ  180.00   0.0  0
 8Z8  CONST_47  H17  CBB  NBC  CAD  180.00   0.0  0
 8Z8  CONST_48  H6   CAP  CAQ  CAL  180.00   0.0  0
 8Z8  CONST_49  H5   CAN  CAM  CAL  180.00   0.0  0
 8Z8  Var_01    CAK  NAH  CAB  CAA   28.62  30.0  2
 8Z8  Var_02    CAU  CAZ  CAY  CAK   -2.36  30.0  3
 8Z8  Var_03    H10  CAX  OAW  CAI  -68.21  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
 8Z8  chir_01  CAI  CAJ  OAW  CAV  positiv
 8Z8  chir_02  CAK  NAH  CAJ  CAY  negativ
 8Z8  chir_03  CAU  NAH  CAV  CAZ  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
 8Z8  plan-1  CAA  0.020
 8Z8  plan-1  CAL  0.020
 8Z8  plan-1  CAM  0.020
 8Z8  plan-1  CAN  0.020
 8Z8  plan-1  CAO  0.020
 8Z8  plan-1  CAP  0.020
 8Z8  plan-1  CAQ  0.020
 8Z8  plan-1  FAR  0.020
 8Z8  plan-1  FAS  0.020
 8Z8  plan-1  FAT  0.020
 8Z8  plan-1  H5   0.020
 8Z8  plan-1  H6   0.020
 8Z8  plan-2  CAA  0.020
 8Z8  plan-2  CAB  0.020
 8Z8  plan-2  CAD  0.020
 8Z8  plan-2  CAF  0.020
 8Z8  plan-2  CAL  0.020
 8Z8  plan-2  CBB  0.020
 8Z8  plan-2  NAC  0.020
 8Z8  plan-2  NAE  0.020
 8Z8  plan-2  NAH  0.020
 8Z8  plan-2  NBA  0.020
 8Z8  plan-2  NBC  0.020
 8Z8  plan-2  CL1  0.020
 8Z8  plan-2  H17  0.020

