# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 11:48:32 2020
#   Inital geometry file: a 113 line input string
#   Ligand name: (1R,5S)-3-[4-(trifluoromethyl)benzoyl]-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: FC(F)(F)c1ccc(cc1)C(=O)N2C[C@@H]3C[C@H](C2)C4=CC=CC(=O)N4C3
#
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
 0OQ  0OQ  (1R,5S)-3-[4-(trifluoromethyl)benzoyl]-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one  ligand  43  26  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_0OQ
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
 0OQ  OAB  O  O     0  -0.528   1.4096   2.8330  -1.0549
 0OQ  CAU  C  CR6   0   0.556   2.2532   2.2603  -0.3652
 0OQ  CAL  C  CR16  0  -0.462   2.9737   2.8757   0.7079
 0OQ  CAF  C  CR16  0  -0.107   3.9232   2.1949   1.4019
 0OQ  CAG  C  CR16  0  -0.417   4.2007   0.8523   1.0909
 0OQ  CAT  C  CR6   0   0.460   3.5038   0.2342   0.0950
 0OQ  NAY  N  NR6   0  -0.570   2.5623   0.9186  -0.6173
 0OQ  CAP  C  CH2   0  -0.299   1.8670   0.3413  -1.7811
 0OQ  CAV  C  CH1   0  -0.287   2.0384  -1.1606  -1.9514
 0OQ  CAN  C  CH2   0  -0.323   1.0749  -1.9547  -1.0690
 0OQ  CAM  C  CH2   0  -0.450   3.4756  -1.5509  -1.6507
 0OQ  CAW  C  CH1   0  -0.361   3.7120  -1.2271  -0.1833
 0OQ  CAO  C  CH2   0  -0.302   2.7423  -2.0443   0.6862
 0OQ  NAX  N  NT    0  -0.446   1.3690  -1.7322   0.3377
 0OQ  CAQ  C  C     0   0.520   0.6014  -1.0057   1.1781
 0OQ  OAA  O  O     0  -0.467   0.9852  -0.5965   2.2627
 0OQ  CAR  C  CR6   0  -0.083  -0.8082  -0.7224   0.7549
 0OQ  CAH  C  CR16  0  -0.236  -1.7296  -1.7516   0.5999
 0OQ  CAJ  C  CR16  0  -0.265  -3.0529  -1.4665   0.3050
 0OQ  CAS  C  CR6   0  -0.195  -3.4571  -0.1466   0.1470
 0OQ  CAZ  C  CT    0   1.053  -4.8923   0.1715  -0.1361
 0OQ  FAD  F  F     0  -0.305  -5.5177  -0.8260  -0.7694
 0OQ  FAE  F  F     0  -0.313  -5.5769   0.4006   0.9951
 0OQ  FAC  F  F     0  -0.307  -5.0272   1.2657  -0.8939
 0OQ  CAK  C  CR16  0  -0.266  -2.5395   0.8862   0.3024
 0OQ  CAI  C  CR16  0  -0.257  -1.2223   0.5975   0.6183
 0OQ  H1   H  HCR6  0   0.265   2.7410   3.9087   0.9276
 0OQ  H2   H  HCR6  0   0.271   4.4674   2.6854   2.1992
 0OQ  H3   H  HCR6  0   0.266   4.9389   0.2895   1.6439
 0OQ  H4   H  HCH2  0   0.266   0.8101   0.5961  -1.7025
 0OQ  H5   H  HCH2  0   0.279   2.2442   0.8496  -2.6708
 0OQ  H6   H  HCH1  0   0.283   1.7870  -1.3885  -2.9895
 0OQ  H7   H  HCH2  0   0.283   0.0504  -1.6703  -1.2931
 0OQ  H8   H  HCH2  0   0.268   1.1699  -3.0222  -1.2873
 0OQ  H9   H  HCH2  0   0.262   3.6360  -2.6164  -1.8293
 0OQ  H10  H  HCH2  0   0.263   4.1747  -1.0075  -2.2905
 0OQ  H11  H  HCH1  0   0.288   4.7286  -1.4869   0.1164
 0OQ  H12  H  HCH2  0   0.269   2.9167  -3.1096   0.5079
 0OQ  H13  H  HCH2  0   0.283   2.9059  -1.8521   1.7427
 0OQ  H14  H  HCR6  0   0.278  -1.4195  -2.7828   0.7100
 0OQ  H15  H  HCR6  0   0.279  -3.7535  -2.2830   0.1970
 0OQ  H16  H  HCR6  0   0.280  -2.8358   1.9195   0.1824
 0OQ  H17  H  HCR6  0   0.274  -0.5174   1.4092   0.7419

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
 0OQ  FAD  CAZ  single    1.337  0.020  1.337
 0OQ  OAA  CAQ  double    1.221  0.020  1.221
 0OQ  OAB  CAU  double    1.231  0.020  1.231
 0OQ  FAC  CAZ  single    1.338  0.020  1.338
 0OQ  CAZ  CAS  single    1.497  0.020  1.497
 0OQ  CAZ  FAE  single    1.342  0.020  1.342
 0OQ  CAK  CAI  aromatic  1.385  0.020  1.385
 0OQ  CAK  CAS  aromatic  1.390  0.020  1.390
 0OQ  CAI  CAR  aromatic  1.390  0.020  1.390
 0OQ  CAS  CAJ  aromatic  1.389  0.020  1.389
 0OQ  CAJ  CAH  aromatic  1.385  0.020  1.385
 0OQ  CAH  CAR  aromatic  1.390  0.020  1.390
 0OQ  CAQ  CAR  single    1.499  0.020  1.499
 0OQ  CAQ  NAX  single    1.350  0.020  1.350
 0OQ  CAU  CAL  single    1.432  0.020  1.432
 0OQ  CAU  NAY  single    1.400  0.020  1.400
 0OQ  CAL  CAF  double    1.359  0.020  1.359
 0OQ  CAP  NAY  single    1.473  0.020  1.473
 0OQ  CAP  CAV  single    1.521  0.020  1.521
 0OQ  CAN  NAX  single    1.454  0.020  1.454
 0OQ  CAN  CAV  single    1.529  0.020  1.529
 0OQ  NAX  CAO  single    1.451  0.020  1.451
 0OQ  NAY  CAT  single    1.365  0.020  1.365
 0OQ  CAF  CAG  single    1.406  0.020  1.406
 0OQ  CAV  CAM  single    1.519  0.020  1.519
 0OQ  CAT  CAG  double    1.364  0.020  1.364
 0OQ  CAT  CAW  single    1.502  0.020  1.502
 0OQ  CAO  CAW  single    1.538  0.020  1.538
 0OQ  CAW  CAM  single    1.521  0.020  1.521
 0OQ  CAL  H1   single    0.930  0.020  1.080
 0OQ  CAF  H2   single    0.930  0.020  1.080
 0OQ  CAG  H3   single    0.930  0.020  1.080
 0OQ  CAP  H4   single    0.970  0.020  1.090
 0OQ  CAP  H5   single    0.970  0.020  1.090
 0OQ  CAV  H6   single    0.970  0.020  1.090
 0OQ  CAN  H7   single    0.970  0.020  1.090
 0OQ  CAN  H8   single    0.970  0.020  1.090
 0OQ  CAM  H9   single    0.970  0.020  1.090
 0OQ  CAM  H10  single    0.970  0.020  1.090
 0OQ  CAW  H11  single    0.970  0.020  1.090
 0OQ  CAO  H12  single    0.970  0.020  1.090
 0OQ  CAO  H13  single    0.970  0.020  1.090
 0OQ  CAH  H14  single    0.930  0.020  1.080
 0OQ  CAJ  H15  single    0.930  0.020  1.080
 0OQ  CAK  H16  single    0.930  0.020  1.080
 0OQ  CAI  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
 0OQ  NAY  CAU  CAL  115.84  3.000
 0OQ  NAY  CAU  OAB  119.76  3.000
 0OQ  CAL  CAU  OAB  124.39  3.000
 0OQ  H1   CAL  CAF  121.68  3.000
 0OQ  H1   CAL  CAU  117.04  3.000
 0OQ  CAF  CAL  CAU  121.27  3.000
 0OQ  H2   CAF  CAG  119.75  3.000
 0OQ  H2   CAF  CAL  120.02  3.000
 0OQ  CAG  CAF  CAL  120.22  3.000
 0OQ  H3   CAG  CAT  119.13  3.000
 0OQ  H3   CAG  CAF  121.27  3.000
 0OQ  CAT  CAG  CAF  119.57  3.000
 0OQ  CAW  CAT  NAY  119.14  3.000
 0OQ  CAW  CAT  CAG  120.36  3.000
 0OQ  NAY  CAT  CAG  120.43  3.000
 0OQ  CAP  NAY  CAT  122.77  3.000
 0OQ  CAT  NAY  CAU  122.62  3.000
 0OQ  CAP  NAY  CAU  114.43  3.000
 0OQ  H5   CAP  H4   106.55  3.000
 0OQ  H5   CAP  CAV  109.24  3.000
 0OQ  H4   CAP  CAV  110.37  3.000
 0OQ  H5   CAP  NAY  107.35  3.000
 0OQ  H4   CAP  NAY  108.00  3.000
 0OQ  CAV  CAP  NAY  114.97  3.000
 0OQ  H6   CAV  CAM  110.63  3.000
 0OQ  H6   CAV  CAN  107.17  3.000
 0OQ  CAM  CAV  CAN  110.40  3.000
 0OQ  H6   CAV  CAP  106.65  3.000
 0OQ  CAM  CAV  CAP  109.76  3.000
 0OQ  CAN  CAV  CAP  112.16  3.000
 0OQ  H8   CAN  H7   107.23  3.000
 0OQ  H8   CAN  NAX  108.96  3.000
 0OQ  H7   CAN  NAX  110.49  3.000
 0OQ  H8   CAN  CAV  109.69  3.000
 0OQ  H7   CAN  CAV  109.83  3.000
 0OQ  NAX  CAN  CAV  110.57  3.000
 0OQ  H10  CAM  H9   107.19  3.000
 0OQ  H10  CAM  CAW  111.08  3.000
 0OQ  H9   CAM  CAW  110.04  3.000
 0OQ  H10  CAM  CAV  111.20  3.000
 0OQ  H9   CAM  CAV  110.92  3.000
 0OQ  CAW  CAM  CAV  106.45  3.000
 0OQ  H11  CAW  CAO  107.80  3.000
 0OQ  H11  CAW  CAM  111.04  3.000
 0OQ  CAO  CAW  CAM  109.53  3.000
 0OQ  H11  CAW  CAT  108.05  3.000
 0OQ  CAM  CAW  CAT  111.36  3.000
 0OQ  CAO  CAW  CAT  108.96  3.000
 0OQ  H13  CAO  H12  107.87  3.000
 0OQ  H13  CAO  NAX  109.76  3.000
 0OQ  H12  CAO  NAX  108.73  3.000
 0OQ  H13  CAO  CAW  111.16  3.000
 0OQ  H12  CAO  CAW  108.96  3.000
 0OQ  NAX  CAO  CAW  110.29  3.000
 0OQ  CAQ  NAX  CAO  120.28  3.000
 0OQ  CAO  NAX  CAN  113.01  3.000
 0OQ  CAQ  NAX  CAN  124.71  3.000
 0OQ  CAR  CAQ  OAA  118.89  3.000
 0OQ  CAR  CAQ  NAX  117.42  3.000
 0OQ  OAA  CAQ  NAX  123.67  3.000
 0OQ  CAI  CAR  CAH  119.64  3.000
 0OQ  CAH  CAR  CAQ  120.99  3.000
 0OQ  CAI  CAR  CAQ  119.17  3.000
 0OQ  H14  CAH  CAJ  119.42  3.000
 0OQ  H14  CAH  CAR  120.27  3.000
 0OQ  CAJ  CAH  CAR  120.30  3.000
 0OQ  H15  CAJ  CAS  121.16  3.000
 0OQ  H15  CAJ  CAH  119.00  3.000
 0OQ  CAS  CAJ  CAH  119.84  3.000
 0OQ  CAK  CAS  CAZ  119.74  3.000
 0OQ  CAK  CAS  CAJ  120.06  3.000
 0OQ  CAZ  CAS  CAJ  120.15  3.000
 0OQ  FAC  CAZ  FAE  106.64  3.000
 0OQ  FAE  CAZ  FAD  106.74  3.000
 0OQ  FAC  CAZ  FAD  107.14  3.000
 0OQ  FAE  CAZ  CAS  111.47  3.000
 0OQ  FAC  CAZ  CAS  112.18  3.000
 0OQ  FAD  CAZ  CAS  112.31  3.000
 0OQ  H16  CAK  CAI  119.01  3.000
 0OQ  H16  CAK  CAS  121.09  3.000
 0OQ  CAI  CAK  CAS  119.90  3.000
 0OQ  H17  CAI  CAK  119.29  3.000
 0OQ  H17  CAI  CAR  120.46  3.000
 0OQ  CAK  CAI  CAR  120.24  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
 0OQ  CONST_01  CAS  CAK  CAI  CAR     0.00   0.0  0
 0OQ  CONST_02  CAS  CAJ  CAH  CAR     0.00   0.0  0
 0OQ  CONST_03  CAK  CAS  CAJ  CAH     0.00   0.0  0
 0OQ  CONST_04  CAK  CAI  CAR  CAH     0.00   0.0  0
 0OQ  CONST_05  CAI  CAK  CAS  CAJ     0.00   0.0  0
 0OQ  CONST_06  CAI  CAR  CAH  CAJ     0.00   0.0  0
 0OQ  CONST_07  CAP  NAY  CAU  CAL   180.00   0.0  0
 0OQ  CONST_08  CAT  NAY  CAU  CAL     0.00   0.0  0
 0OQ  CONST_09  CAK  CAI  CAR  CAQ   180.00   0.0  0
 0OQ  CONST_10  CAJ  CAH  CAR  CAQ   180.00   0.0  0
 0OQ  CONST_11  CAZ  CAS  CAJ  CAH   180.00   0.0  0
 0OQ  CONST_12  CAI  CAK  CAS  CAZ   180.00   0.0  0
 0OQ  CONST_14  CAR  CAQ  NAX  CAO   180.00   0.0  0
 0OQ  CONST_15  CAP  NAY  CAU  OAB     0.00   0.0  0
 0OQ  CONST_16  CAT  NAY  CAU  OAB   180.00   0.0  0
 0OQ  CONST_17  H16  CAK  CAI  CAR   180.00   0.0  0
 0OQ  CONST_18  H15  CAJ  CAH  CAR   180.00   0.0  0
 0OQ  CONST_19  H17  CAI  CAR  CAH   180.00   0.0  0
 0OQ  CONST_20  H14  CAH  CAJ  CAS   180.00   0.0  0
 0OQ  CONST_22  OAA  CAQ  NAX  CAO     0.00   0.0  0
 0OQ  Var_01    CAV  CAP  NAY  CAU  -171.75  30.0  1
 0OQ  Var_02    CAO  NAX  CAN  CAV   -55.87  30.0  3
 0OQ  Var_03    CAW  CAO  NAX  CAN    56.72  30.0  3
 0OQ  Var_04    CAI  CAR  CAQ  NAX  -120.60  30.0  2
 0OQ  Var_05    FAD  CAZ  CAS  CAJ   -27.52  30.0  2

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
 0OQ  chir_01  CAV  CAP  CAN  CAM  positiv
 0OQ  chir_02  CAW  CAM  CAO  CAT  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
 0OQ  plan-1  CAQ  0.020
 0OQ  plan-1  CAR  0.020
 0OQ  plan-1  CAH  0.020
 0OQ  plan-1  CAJ  0.020
 0OQ  plan-1  CAS  0.020
 0OQ  plan-1  CAZ  0.020
 0OQ  plan-1  CAK  0.020
 0OQ  plan-1  CAI  0.020
 0OQ  plan-1  H14  0.020
 0OQ  plan-1  H15  0.020
 0OQ  plan-1  H16  0.020
 0OQ  plan-1  H17  0.020
 0OQ  plan-2  CAN  0.020
 0OQ  plan-2  CAO  0.020
 0OQ  plan-2  NAX  0.020
 0OQ  plan-2  CAQ  0.020
 0OQ  plan-2  OAA  0.020
 0OQ  plan-2  CAR  0.020
 0OQ  plan-3  OAB  0.020
 0OQ  plan-3  CAU  0.020
 0OQ  plan-3  CAL  0.020
 0OQ  plan-3  CAF  0.020
 0OQ  plan-3  CAG  0.020
 0OQ  plan-3  CAT  0.020
 0OQ  plan-3  NAY  0.020
 0OQ  plan-3  CAP  0.020
 0OQ  plan-3  CAW  0.020
 0OQ  plan-3  H1   0.020
 0OQ  plan-3  H2   0.020
 0OQ  plan-3  H3   0.020

