# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 09:04:55 2022
#   Inital geometry file: a 90 line input string
#   Ligand name: 2-(1H-imidazol-1-yl)-1-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]ethanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(Cn1ccnc1)C23CC4CC(CC(C4)C2)C3
#
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
 AD8  AD8  2-(1H-imidazol-1-yl)-1-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]ethanone  ligand  38  18  .  2022-03-11  2022-03-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_AD8
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
 AD8  N     N  NR5   0  -0.387   2.9359  -0.4767  -0.1339
 AD8  CAQ   C  CR15  0   0.101   3.8899  -0.3177   0.8076
 AD8  NAP   N  N     0  -0.455   4.9990   0.1568   0.3039
 AD8  CAO   C  CR15  0  -0.216   4.7460   0.3305  -1.0282
 AD8  CAN   C  CR15  0  -0.105   3.4681  -0.0486  -1.3187
 AD8  CA    C  CH2   0  -0.443   1.5718  -0.8620   0.0897
 AD8  C     C  C     0   0.448   0.6836   0.3420   0.3951
 AD8  O     O  O     0  -0.374   1.1869   1.3812   0.7448
 AD8  CAE   C  CT    0  -0.242  -0.8078   0.1611   0.2182
 AD8  CAF   C  CH2   0  -0.419  -1.1010   0.1920  -1.3004
 AD8  CAI   C  CH2   0  -0.399  -1.5826   1.3011   0.8899
 AD8  CAD   C  CH2   0  -0.430  -1.2867  -1.1877   0.7876
 AD8  CAC   C  CH1   0  -0.245  -2.7897  -1.3489   0.5463
 AD8  CAB   C  CH2   0  -0.421  -3.0622  -1.3210  -0.9588
 AD8  CAH   C  CH2   0  -0.417  -3.5469  -0.2094   1.2285
 AD8  CAJ   C  CH1   0  -0.253  -3.0832   1.1275   0.6492
 AD8  CAG   C  CH2   0  -0.419  -3.3613   1.1593  -0.8549
 AD8  CAA   C  CH1   0  -0.245  -2.6034   0.0192  -1.5368
 AD8  HAQ   H  HCR5  0   0.280   3.7212  -0.5755   1.8429
 AD8  HAO   H  HCR5  0   0.251   5.4932   0.7099  -1.7082
 AD8  HAN   H  HCR5  0   0.289   2.9102  -0.0671  -2.2405
 AD8  HA    H  HCH2  0   0.299   1.2053  -1.4226  -0.7703
 AD8  HAA   H  HCH2  0   0.319   1.5241  -1.5455   0.9414
 AD8  HAF   H  HCH2  0   0.244  -0.7635   1.1434  -1.7239
 AD8  HAFA  H  HCH2  0   0.237  -0.5527  -0.6018  -1.8175
 AD8  HAI   H  HCH2  0   0.233  -1.3735   1.3149   1.9642
 AD8  HAIA  H  HCH2  0   0.233  -1.2555   2.2641   0.4896
 AD8  HAD   H  HCH2  0   0.244  -0.7614  -2.0223   0.3136
 AD8  HADA  H  HCH2  0   0.243  -1.0664  -1.2413   1.8588
 AD8  HAC   H  HCH1  0   0.232  -3.1114  -2.3079   0.9620
 AD8  HAB   H  HCH2  0   0.225  -2.5344  -2.1445  -1.4507
 AD8  HABA  H  HCH2  0   0.228  -4.1291  -1.4687  -1.1513
 AD8  HAH   H  HCH2  0   0.226  -4.6246  -0.3310   1.0806
 AD8  HAHA  H  HCH2  0   0.224  -3.3737  -0.2343   2.3092
 AD8  HAJ   H  HCH1  0   0.228  -3.6169   1.9476   1.1380
 AD8  HAG   H  HCH2  0   0.226  -4.4351   1.0632  -1.0433
 AD8  HAGA  H  HCH2  0   0.225  -3.0501   2.1217  -1.2746
 AD8  HAAA  H  HCH1  0   0.233  -2.7921   0.0399  -2.6139

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
 AD8  CAQ  N     aromatic  1.350  0.020  1.350
 AD8  CAN  N     aromatic  1.368  0.020  1.368
 AD8  N    CA    single    1.435  0.020  1.435
 AD8  NAP  CAQ   aromatic  1.307  0.020  1.307
 AD8  CAQ  HAQ   single    0.930  0.020  1.080
 AD8  NAP  CAO   aromatic  1.367  0.020  1.367
 AD8  CAO  CAN   aromatic  1.364  0.020  1.364
 AD8  CAO  HAO   single    0.930  0.020  1.080
 AD8  CAN  HAN   single    0.930  0.020  1.080
 AD8  CA   C     single    1.527  0.020  1.527
 AD8  CA   HA    single    0.970  0.020  1.090
 AD8  CA   HAA   single    0.970  0.020  1.090
 AD8  O    C     double    1.206  0.020  1.206
 AD8  C    CAE   single    1.513  0.020  1.513
 AD8  CAF  CAE   single    1.547  0.020  1.547
 AD8  CAE  CAI   single    1.533  0.020  1.533
 AD8  CAE  CAD   single    1.540  0.020  1.540
 AD8  CAF  CAA   single    1.531  0.020  1.531
 AD8  CAF  HAF   single    0.970  0.020  1.090
 AD8  CAF  HAFA  single    0.970  0.020  1.090
 AD8  CAI  CAJ   single    1.530  0.020  1.530
 AD8  CAI  HAI   single    0.970  0.020  1.090
 AD8  CAI  HAIA  single    0.970  0.020  1.090
 AD8  CAD  CAC   single    1.531  0.020  1.531
 AD8  CAD  HAD   single    0.970  0.020  1.090
 AD8  CAD  HADA  single    0.970  0.020  1.090
 AD8  CAB  CAC   single    1.530  0.020  1.530
 AD8  CAC  CAH   single    1.529  0.020  1.529
 AD8  CAC  HAC   single    0.970  0.020  1.090
 AD8  CAA  CAB   single    1.530  0.020  1.530
 AD8  CAB  HAB   single    0.970  0.020  1.090
 AD8  CAB  HABA  single    0.970  0.020  1.090
 AD8  CAJ  CAH   single    1.529  0.020  1.529
 AD8  CAH  HAH   single    0.970  0.020  1.090
 AD8  CAH  HAHA  single    0.970  0.020  1.090
 AD8  CAG  CAJ   single    1.530  0.020  1.530
 AD8  CAJ  HAJ   single    0.970  0.020  1.090
 AD8  CAA  CAG   single    1.529  0.020  1.529
 AD8  CAG  HAG   single    0.970  0.020  1.090
 AD8  CAG  HAGA  single    0.970  0.020  1.090
 AD8  CAA  HAAA  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
 AD8  CA    N    CAN  126.08  3.000
 AD8  CA    N    CAQ  126.50  3.000
 AD8  CAN   N    CAQ  107.01  3.000
 AD8  HAQ   CAQ  NAP  126.04  3.000
 AD8  HAQ   CAQ  N    122.02  3.000
 AD8  NAP   CAQ  N    111.94  3.000
 AD8  CAO   NAP  CAQ  105.34  3.000
 AD8  HAO   CAO  CAN  127.74  3.000
 AD8  HAO   CAO  NAP  122.04  3.000
 AD8  CAN   CAO  NAP  110.22  3.000
 AD8  HAN   CAN  CAO  132.22  3.000
 AD8  HAN   CAN  N    122.29  3.000
 AD8  CAO   CAN  N    105.48  3.000
 AD8  HAA   CA   HA   106.17  3.000
 AD8  HAA   CA   C    108.16  3.000
 AD8  HA    CA   C    111.58  3.000
 AD8  HAA   CA   N    109.32  3.000
 AD8  HA    CA   N    109.56  3.000
 AD8  C     CA   N    111.86  3.000
 AD8  CAE   C    O    123.25  3.000
 AD8  CAE   C    CA   117.11  3.000
 AD8  O     C    CA   119.63  3.000
 AD8  CAD   CAE  CAI  109.39  3.000
 AD8  CAD   CAE  CAF  108.75  3.000
 AD8  CAI   CAE  CAF  108.63  3.000
 AD8  CAD   CAE  C    111.60  3.000
 AD8  CAI   CAE  C    110.98  3.000
 AD8  CAF   CAE  C    107.41  3.000
 AD8  HAFA  CAF  HAF  107.04  3.000
 AD8  HAFA  CAF  CAA  109.69  3.000
 AD8  HAF   CAF  CAA  109.94  3.000
 AD8  HAFA  CAF  CAE  110.75  3.000
 AD8  HAF   CAF  CAE  109.79  3.000
 AD8  CAA   CAF  CAE  109.59  3.000
 AD8  HAIA  CAI  HAI  106.93  3.000
 AD8  HAIA  CAI  CAJ  109.63  3.000
 AD8  HAI   CAI  CAJ  110.08  3.000
 AD8  HAIA  CAI  CAE  110.08  3.000
 AD8  HAI   CAI  CAE  110.04  3.000
 AD8  CAJ   CAI  CAE  110.02  3.000
 AD8  HADA  CAD  HAD  106.85  3.000
 AD8  HADA  CAD  CAC  110.28  3.000
 AD8  HAD   CAD  CAC  108.83  3.000
 AD8  HADA  CAD  CAE  109.99  3.000
 AD8  HAD   CAD  CAE  111.01  3.000
 AD8  CAC   CAD  CAE  109.83  3.000
 AD8  HAC   CAC  CAH  109.77  3.000
 AD8  HAC   CAC  CAB  109.73  3.000
 AD8  CAH   CAC  CAB  109.71  3.000
 AD8  HAC   CAC  CAD  108.74  3.000
 AD8  CAH   CAC  CAD  109.72  3.000
 AD8  CAB   CAC  CAD  109.15  3.000
 AD8  HABA  CAB  HAB  106.83  3.000
 AD8  HABA  CAB  CAA  110.13  3.000
 AD8  HAB   CAB  CAA  110.16  3.000
 AD8  HABA  CAB  CAC  110.14  3.000
 AD8  HAB   CAB  CAC  110.03  3.000
 AD8  CAA   CAB  CAC  109.53  3.000
 AD8  HAHA  CAH  HAH  106.65  3.000
 AD8  HAHA  CAH  CAJ  110.24  3.000
 AD8  HAH   CAH  CAJ  110.15  3.000
 AD8  HAHA  CAH  CAC  110.20  3.000
 AD8  HAH   CAH  CAC  110.16  3.000
 AD8  CAJ   CAH  CAC  109.42  3.000
 AD8  HAJ   CAJ  CAG  109.58  3.000
 AD8  HAJ   CAJ  CAH  109.77  3.000
 AD8  CAG   CAJ  CAH  109.61  3.000
 AD8  HAJ   CAJ  CAI  108.86  3.000
 AD8  CAG   CAJ  CAI  109.31  3.000
 AD8  CAH   CAJ  CAI  109.70  3.000
 AD8  HAGA  CAG  HAG  106.85  3.000
 AD8  HAGA  CAG  CAA  110.09  3.000
 AD8  HAG   CAG  CAA  110.12  3.000
 AD8  HAGA  CAG  CAJ  110.09  3.000
 AD8  HAG   CAG  CAJ  110.23  3.000
 AD8  CAA   CAG  CAJ  109.44  3.000
 AD8  HAAA  CAA  CAG  109.85  3.000
 AD8  HAAA  CAA  CAB  109.69  3.000
 AD8  CAG   CAA  CAB  109.63  3.000
 AD8  HAAA  CAA  CAF  108.62  3.000
 AD8  CAG   CAA  CAF  109.47  3.000
 AD8  CAB   CAA  CAF  109.57  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
 AD8  CONST_01  CAO  NAP  CAQ  N      0.00   0.0  0
 AD8  CONST_02  NAP  CAO  CAN  N      0.00   0.0  0
 AD8  CONST_03  CAO  CAN  N    CAQ    0.00   0.0  0
 AD8  CONST_04  CAN  CAO  NAP  CAQ    0.00   0.0  0
 AD8  CONST_05  CAN  N    CAQ  NAP    0.00   0.0  0
 AD8  CONST_06  CA   N    CAQ  NAP  180.00   0.0  0
 AD8  CONST_07  CA   N    CAN  CAO  180.00   0.0  0
 AD8  CONST_08  HAO  CAO  CAN  N    180.00   0.0  0
 AD8  CONST_09  HAN  CAN  N    CAQ  180.00   0.0  0
 AD8  CONST_10  HAQ  CAQ  NAP  CAO  180.00   0.0  0
 AD8  Var_01    CAE  C    CA   N    161.07  30.0  3
 AD8  Var_02    C    CA   N    CAQ   86.71  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
 AD8  chir_01  CAE  CAF  CAI  CAD  negativ
 AD8  chir_02  CAC  CAD  CAB  CAH  positiv
 AD8  chir_03  CAJ  CAI  CAH  CAG  positiv
 AD8  chir_04  CAA  CAG  CAB  CAF  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
 AD8  plan-1  N    0.020
 AD8  plan-1  CAQ  0.020
 AD8  plan-1  NAP  0.020
 AD8  plan-1  CAO  0.020
 AD8  plan-1  CAN  0.020
 AD8  plan-1  CA   0.020
 AD8  plan-1  HAQ  0.020
 AD8  plan-1  HAO  0.020
 AD8  plan-1  HAN  0.020
 AD8  plan-2  CA   0.020
 AD8  plan-2  C    0.020
 AD8  plan-2  O    0.020
 AD8  plan-2  CAE  0.020

