# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 15:10:59 2020
#   Inital geometry file: a 112 line input string
#   Ligand name: 2-[(2-aminophenyl)amino]-10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ccccc1Nc2ccc3C(=O)c4ccccc4CCc3c2
#
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
 2A8  2A8  2-[(2-aminophenyl)amino]-10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-one  ligand  42  24  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_2A8
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
 2A8  NAA   N  NH2   0  -0.847   4.0152   1.1290   1.3520
 2A8  CAC   C  CR16  0  -0.238  -6.2432   0.0152  -0.5554
 2A8  CAD   C  CR16  0  -0.325  -5.3359   1.0607  -0.6312
 2A8  CAE   C  CR16  0  -0.263  -5.8603  -1.1899   0.0183
 2A8  CAF   C  CR16  0  -0.252   6.3205  -1.4033  -0.0017
 2A8  CAG   C  CR16  0  -0.293   5.7225  -1.7049  -1.2196
 2A8  CAH   C  CR16  0  -0.332   5.7612  -0.4629   0.8461
 2A8  CAI   C  CR6   0   0.134  -4.0356   0.9246  -0.1524
 2A8  CAJ   C  CR16  0  -0.271  -4.5799  -1.3276   0.5258
 2A8  CAK   C  CR16  0  -0.408   0.4437   0.9998  -1.0814
 2A8  CAL   C  CR16  0  -0.321   1.3569  -0.5948   0.4621
 2A8  CAM   C  CR16  0  -0.286   4.5454  -1.0583  -1.5650
 2A8  CAN   C  CR6   0   0.133  -0.8389   0.8033  -0.5952
 2A8  CAO   C  CR16  0  -0.254   0.0901  -0.7814   0.9583
 2A8  CA0   C  CH2   0  -0.551  -3.0569   2.0469  -0.3015
 2A8  NAP   N  NH1   0  -0.773   2.7936   0.5641  -1.1107
 2A8  CAQ   C  C     0   0.303  -2.3258  -0.5110   1.0778
 2A8  CA1   C  CH2   0  -0.522  -1.9149   1.6476  -1.2276
 2A8  CAR   C  CR6   0   0.278   4.5841   0.2119   0.4997
 2A8  CAS   C  CR6   0   0.392   1.5594   0.3145  -0.5861
 2A8  CAT   C  CR6   0  -0.053  -3.6560  -0.2836   0.4343
 2A8  CAU   C  CR6   0  -0.099  -1.0421  -0.1176   0.4538
 2A8  CAV   C  CR6   0   0.211   3.9730  -0.1112  -0.7250
 2A8  HAA1  H  HNH2  0   0.382   4.6445   1.5438   2.0206
 2A8  HAA2  H  HNH2  0   0.380   3.4234   1.8190   0.9156
 2A8  HAC   H  HCR6  0   0.261  -7.2457   0.1409  -0.9438
 2A8  HAD   H  HCR6  0   0.254  -5.6390   2.0024  -1.0727
 2A8  HAE   H  HCR6  0   0.259  -6.5583  -2.0143   0.0777
 2A8  HAJ   H  HCR6  0   0.258  -4.2871  -2.2616   0.9870
 2A8  HAF   H  HCR6  0   0.253   7.2373  -1.8991   0.2912
 2A8  HAG   H  HCR6  0   0.249   6.1609  -2.4360  -1.8850
 2A8  HAH   H  HCR6  0   0.258   6.2443  -0.2288   1.7876
 2A8  HAM   H  HCR6  0   0.258   4.0547  -1.2849  -2.5042
 2A8  HA01  H  HCH2  0   0.268  -3.5661   2.9160  -0.7195
 2A8  HA02  H  HCH2  0   0.257  -2.6589   2.3581   0.6689
 2A8  HAK   H  HCR6  0   0.259   0.5933   1.7276  -1.8717
 2A8  HAL   H  HCR6  0   0.266   2.1831  -1.1578   0.8743
 2A8  HAO   H  HCR6  0   0.260  -0.0391  -1.4935   1.7615
 2A8  HA11  H  HCH2  0   0.265  -1.4448   2.5509  -1.6194
 2A8  HA12  H  HCH2  0   0.263  -2.3225   1.1232  -2.0985
 2A8  HAP   H  HNH1  0   0.399   2.8220   1.0755  -1.9793
 2A8  OAB   O  O     0  -0.411  -2.3218  -1.1376   2.1264

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
 2A8  NAA  CAR   single    1.375  0.020  1.375
 2A8  OAB  CAQ   double    1.222  0.020  1.222
 2A8  CAC  CAD   aromatic  1.386  0.020  1.386
 2A8  CAC  CAE   aromatic  1.389  0.020  1.389
 2A8  CAD  CAI   aromatic  1.392  0.020  1.392
 2A8  CAE  CAJ   aromatic  1.384  0.020  1.384
 2A8  CAF  CAG   aromatic  1.390  0.020  1.390
 2A8  CAF  CAH   aromatic  1.384  0.020  1.384
 2A8  CAG  CAM   aromatic  1.387  0.020  1.387
 2A8  CAH  CAR   aromatic  1.400  0.020  1.400
 2A8  CAI  CA0   single    1.497  0.020  1.497
 2A8  CAI  CAT   aromatic  1.396  0.020  1.396
 2A8  CAJ  CAT   aromatic  1.397  0.020  1.397
 2A8  CAK  CAN   aromatic  1.386  0.020  1.386
 2A8  CAK  CAS   aromatic  1.400  0.020  1.400
 2A8  CAL  CAO   aromatic  1.373  0.020  1.373
 2A8  CAL  CAS   aromatic  1.402  0.020  1.402
 2A8  CAM  CAV   aromatic  1.389  0.020  1.389
 2A8  CAN  CA1   single    1.507  0.020  1.507
 2A8  CAN  CAU   aromatic  1.411  0.020  1.411
 2A8  CAO  CAU   aromatic  1.406  0.020  1.406
 2A8  CA0  CA1   single    1.524  0.020  1.524
 2A8  NAP  CAS   single    1.364  0.020  1.364
 2A8  NAP  CAV   single    1.413  0.020  1.413
 2A8  CAQ  CAT   single    1.495  0.020  1.495
 2A8  CAQ  CAU   single    1.480  0.020  1.480
 2A8  CAR  CAV   aromatic  1.406  0.020  1.406
 2A8  NAA  HAA1  single    0.890  0.020  1.040
 2A8  NAA  HAA2  single    0.890  0.020  1.040
 2A8  CAC  HAC   single    0.930  0.020  1.080
 2A8  CAD  HAD   single    0.930  0.020  1.080
 2A8  CAE  HAE   single    0.930  0.020  1.080
 2A8  CAJ  HAJ   single    0.930  0.020  1.080
 2A8  CAF  HAF   single    0.930  0.020  1.080
 2A8  CAG  HAG   single    0.930  0.020  1.080
 2A8  CAH  HAH   single    0.930  0.020  1.080
 2A8  CAM  HAM   single    0.930  0.020  1.080
 2A8  CA0  HA01  single    0.970  0.020  1.090
 2A8  CA0  HA02  single    0.970  0.020  1.090
 2A8  CAK  HAK   single    0.930  0.020  1.080
 2A8  CAL  HAL   single    0.930  0.020  1.080
 2A8  CAO  HAO   single    0.930  0.020  1.080
 2A8  CA1  HA11  single    0.970  0.020  1.090
 2A8  CA1  HA12  single    0.970  0.020  1.090
 2A8  NAP  HAP   single    0.860  0.020  1.020

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
 2A8  HAA2  NAA  HAA1  111.84  3.000
 2A8  HAA2  NAA  CAR   115.53  3.000
 2A8  HAA1  NAA  CAR   115.30  3.000
 2A8  HAC   CAC  CAE   120.29  3.000
 2A8  HAC   CAC  CAD   119.93  3.000
 2A8  CAE   CAC  CAD   119.78  3.000
 2A8  HAD   CAD  CAI   119.10  3.000
 2A8  HAD   CAD  CAC   119.66  3.000
 2A8  CAI   CAD  CAC   121.24  3.000
 2A8  HAE   CAE  CAJ   120.06  3.000
 2A8  HAE   CAE  CAC   120.41  3.000
 2A8  CAJ   CAE  CAC   119.53  3.000
 2A8  HAF   CAF  CAH   119.19  3.000
 2A8  HAF   CAF  CAG   120.13  3.000
 2A8  CAH   CAF  CAG   120.68  3.000
 2A8  HAG   CAG  CAM   120.40  3.000
 2A8  HAG   CAG  CAF   120.76  3.000
 2A8  CAM   CAG  CAF   118.84  3.000
 2A8  HAH   CAH  CAR   119.04  3.000
 2A8  HAH   CAH  CAF   119.91  3.000
 2A8  CAR   CAH  CAF   121.04  3.000
 2A8  CAT   CAI  CA0   120.87  3.000
 2A8  CAT   CAI  CAD   118.89  3.000
 2A8  CA0   CAI  CAD   120.21  3.000
 2A8  HAJ   CAJ  CAT   119.61  3.000
 2A8  HAJ   CAJ  CAE   119.50  3.000
 2A8  CAT   CAJ  CAE   120.88  3.000
 2A8  HAK   CAK  CAS   118.45  3.000
 2A8  HAK   CAK  CAN   118.58  3.000
 2A8  CAS   CAK  CAN   122.96  3.000
 2A8  HAL   CAL  CAS   120.81  3.000
 2A8  HAL   CAL  CAO   119.76  3.000
 2A8  CAS   CAL  CAO   119.43  3.000
 2A8  HAM   CAM  CAV   118.69  3.000
 2A8  HAM   CAM  CAG   120.18  3.000
 2A8  CAV   CAM  CAG   121.13  3.000
 2A8  CAU   CAN  CA1   125.11  3.000
 2A8  CAU   CAN  CAK   119.13  3.000
 2A8  CA1   CAN  CAK   115.74  3.000
 2A8  HAO   CAO  CAU   118.77  3.000
 2A8  HAO   CAO  CAL   117.92  3.000
 2A8  CAU   CAO  CAL   123.30  3.000
 2A8  HA02  CA0  HA01  106.45  3.000
 2A8  HA02  CA0  CA1   109.95  3.000
 2A8  HA01  CA0  CA1   109.01  3.000
 2A8  HA02  CA0  CAI   111.27  3.000
 2A8  HA01  CA0  CAI   109.29  3.000
 2A8  CA1   CA0  CAI   110.74  3.000
 2A8  HAP   NAP  CAV   117.01  3.000
 2A8  HAP   NAP  CAS   116.71  3.000
 2A8  CAV   NAP  CAS   124.26  3.000
 2A8  CAU   CAQ  CAT   123.34  3.000
 2A8  CAU   CAQ  OAB   119.68  3.000
 2A8  CAT   CAQ  OAB   116.77  3.000
 2A8  HA12  CA1  HA11  105.74  3.000
 2A8  HA12  CA1  CA0   109.26  3.000
 2A8  HA11  CA1  CA0   108.92  3.000
 2A8  HA12  CA1  CAN   109.34  3.000
 2A8  HA11  CA1  CAN   107.87  3.000
 2A8  CA0   CA1  CAN   115.27  3.000
 2A8  CAV   CAR  CAH   118.03  3.000
 2A8  CAV   CAR  NAA   120.87  3.000
 2A8  CAH   CAR  NAA   121.06  3.000
 2A8  NAP   CAS  CAL   122.46  3.000
 2A8  NAP   CAS  CAK   119.70  3.000
 2A8  CAL   CAS  CAK   117.83  3.000
 2A8  CAQ   CAT  CAJ   116.52  3.000
 2A8  CAQ   CAT  CAI   123.68  3.000
 2A8  CAJ   CAT  CAI   119.64  3.000
 2A8  CAQ   CAU  CAO   114.93  3.000
 2A8  CAQ   CAU  CAN   127.72  3.000
 2A8  CAO   CAU  CAN   117.32  3.000
 2A8  CAR   CAV  NAP   119.39  3.000
 2A8  CAR   CAV  CAM   120.27  3.000
 2A8  NAP   CAV  CAM   120.31  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
 2A8  CONST_01  CAT  CAI  CAD  CAC     0.00   0.0  0
 2A8  CONST_02  CAT  CAJ  CAE  CAC     0.00   0.0  0
 2A8  CONST_03  CAJ  CAE  CAC  CAD     0.00   0.0  0
 2A8  CONST_04  CAJ  CAT  CAI  CAD     0.00   0.0  0
 2A8  CONST_05  CAI  CAD  CAC  CAE     0.00   0.0  0
 2A8  CONST_06  CAI  CAT  CAJ  CAE     0.00   0.0  0
 2A8  CONST_07  CAV  CAM  CAG  CAF     0.00   0.0  0
 2A8  CONST_08  CAV  CAR  CAH  CAF     0.00   0.0  0
 2A8  CONST_09  CAR  CAH  CAF  CAG     0.00   0.0  0
 2A8  CONST_10  CAR  CAV  CAM  CAG     0.00   0.0  0
 2A8  CONST_11  CAM  CAG  CAF  CAH     0.00   0.0  0
 2A8  CONST_12  CAM  CAV  CAR  CAH     0.00   0.0  0
 2A8  CONST_13  CAO  CAU  CAN  CAK     0.00   0.0  0
 2A8  CONST_14  CAO  CAL  CAS  CAK     0.00   0.0  0
 2A8  CONST_15  CAN  CAU  CAO  CAL     0.00   0.0  0
 2A8  CONST_16  CAN  CAK  CAS  CAL     0.00   0.0  0
 2A8  CONST_17  CAU  CAN  CAK  CAS     0.00   0.0  0
 2A8  CONST_18  CAU  CAO  CAL  CAS     0.00   0.0  0
 2A8  CONST_19  CAF  CAH  CAR  NAA   180.00   0.0  0
 2A8  CONST_20  CAM  CAV  CAR  NAA   180.00   0.0  0
 2A8  CONST_21  NAP  CAV  CAM  CAG   180.00   0.0  0
 2A8  CONST_22  NAP  CAV  CAR  CAH   180.00   0.0  0
 2A8  CONST_23  NAP  CAS  CAK  CAN   180.00   0.0  0
 2A8  CONST_24  NAP  CAS  CAL  CAO   180.00   0.0  0
 2A8  CONST_25  HAJ  CAJ  CAE  CAC   180.00   0.0  0
 2A8  CONST_26  HAE  CAE  CAC  CAD   180.00   0.0  0
 2A8  CONST_27  HAD  CAD  CAC  CAE   180.00   0.0  0
 2A8  CONST_28  HAM  CAM  CAG  CAF   180.00   0.0  0
 2A8  CONST_29  HAH  CAH  CAF  CAG   180.00   0.0  0
 2A8  CONST_30  HAG  CAG  CAF  CAH   180.00   0.0  0
 2A8  CONST_31  HAC  CAC  CAD  CAI   180.00   0.0  0
 2A8  CONST_32  HAL  CAL  CAS  CAK   180.00   0.0  0
 2A8  CONST_33  HAK  CAK  CAS  CAL   180.00   0.0  0
 2A8  CONST_34  HAF  CAF  CAG  CAM   180.00   0.0  0
 2A8  CONST_35  HAO  CAO  CAU  CAN   180.00   0.0  0
 2A8  Var_01    CA1  CA0  CAI  CAD  -114.75  30.0  1
 2A8  Var_02    CAN  CA1  CA0  CAI   -80.04  30.0  1
 2A8  Var_03    CAU  CAQ  CAT  CAI   -46.77  30.0  1
 2A8  Var_04    CA0  CA1  CAN  CAK  -147.18  30.0  1
 2A8  Var_05    CAT  CAQ  CAU  CAN    18.29  30.0  1
 2A8  Var_06    CAV  NAP  CAS  CAK  -177.15  30.0  3
 2A8  Var_07    CAS  NAP  CAV  CAM   105.98  30.0  2

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
 2A8  plan-1  NAA   0.020
 2A8  plan-1  CAF   0.020
 2A8  plan-1  CAG   0.020
 2A8  plan-1  CAH   0.020
 2A8  plan-1  CAM   0.020
 2A8  plan-1  NAP   0.020
 2A8  plan-1  CAR   0.020
 2A8  plan-1  CAV   0.020
 2A8  plan-1  HAF   0.020
 2A8  plan-1  HAG   0.020
 2A8  plan-1  HAH   0.020
 2A8  plan-1  HAM   0.020
 2A8  plan-2  CAC   0.020
 2A8  plan-2  CAD   0.020
 2A8  plan-2  CAE   0.020
 2A8  plan-2  CAI   0.020
 2A8  plan-2  CAJ   0.020
 2A8  plan-2  CA0   0.020
 2A8  plan-2  CAQ   0.020
 2A8  plan-2  CAT   0.020
 2A8  plan-2  HAC   0.020
 2A8  plan-2  HAD   0.020
 2A8  plan-2  HAE   0.020
 2A8  plan-2  HAJ   0.020
 2A8  plan-3  CAK   0.020
 2A8  plan-3  CAL   0.020
 2A8  plan-3  CAN   0.020
 2A8  plan-3  CAO   0.020
 2A8  plan-3  NAP   0.020
 2A8  plan-3  CAQ   0.020
 2A8  plan-3  CA1   0.020
 2A8  plan-3  CAS   0.020
 2A8  plan-3  CAU   0.020
 2A8  plan-3  HAK   0.020
 2A8  plan-3  HAL   0.020
 2A8  plan-3  HAO   0.020
 2A8  plan-4  NAA   0.020
 2A8  plan-4  CAR   0.020
 2A8  plan-4  HAA1  0.020
 2A8  plan-4  HAA2  0.020
 2A8  plan-5  CAQ   0.020
 2A8  plan-5  CAT   0.020
 2A8  plan-5  CAU   0.020
 2A8  plan-5  OAB   0.020

