# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 12:33:03 2020
#   Inital geometry file: a 128 line input string
#   Ligand name: 2-[(6-amino-9H-purin-9-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4(3H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccccc1N2C(=Nc3cccc(C)c3C2=O)Cn4cnc5c(N)ncnc45
#
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
 IC8  IC8  2-[(6-amino-9H-purin-9-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4(3H)-one  ligand  49  30  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_IC8
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
 IC8  CAT   C  CH3   0  -0.732  -1.4488   1.6553  -2.2487
 IC8  CAP   C  CR6   0   0.111  -2.1070   2.2962  -1.0635
 IC8  CAQ   C  CR16  0  -0.299  -2.6168   3.5895  -1.1290
 IC8  CAR   C  CR16  0  -0.203  -3.2188   4.1872  -0.0307
 IC8  CAJ   C  CR16  0  -0.262  -3.3250   3.4990   1.1680
 IC8  CAI   C  CR16  0  -0.215  -2.8240   2.2095   1.2579
 IC8  CAH   C  CR6   0   0.214  -2.2227   1.6266   0.1548
 IC8  NAG   N  NR6   0  -0.650  -1.6921   0.3026   0.2784
 IC8  CAF   C  CR6   0   0.552  -2.5483  -0.7585  -0.0317
 IC8  OAB   O  O     0  -0.432  -3.6840  -0.5143  -0.3829
 IC8  CAE   C  CR66  0  -0.114  -1.9506  -2.0832   0.1040
 IC8  CAD   C  CR6   0   0.099  -2.6741  -3.2657  -0.1741
 IC8  CAA   C  CH3   0  -0.691  -4.1074  -3.2870  -0.6204
 IC8  CAC   C  CR16  0  -0.302  -2.0173  -4.4754  -0.0201
 IC8  CAK   C  CR16  0  -0.202  -0.6880  -4.5454   0.3951
 IC8  CAL   C  CR16  0  -0.324   0.0172  -3.3971   0.6659
 IC8  CAM   C  CR66  0   0.255  -0.6083  -2.1552   0.5222
 IC8  NAN   N  N     0  -0.438   0.1421  -1.0388   0.8022
 IC8  CAO   C  CR6   0   0.460  -0.3959   0.1098   0.6717
 IC8  CAS   C  CH2   0  -0.394   0.4277   1.3435   0.9686
 IC8  N9    N  NR5   0  -0.489   1.8181   1.0208   1.0341
 IC8  C8    C  CR15  0   0.126   2.5669   0.7217   2.1359
 IC8  N7    N  N     0  -0.436   3.7794   0.3539   1.8581
 IC8  C5    C  CR56  0   0.003   3.8302   0.3815   0.4864
 IC8  C4    C  CR56  0   0.510   2.6146   0.7810  -0.0446
 IC8  N3    N  N     0  -0.436   2.3035   0.9015  -1.3299
 IC8  C2    C  CR16  0   0.065   3.3272   0.5887  -2.1057
 IC8  N1    N  N     0  -0.444   4.5455   0.1963  -1.7453
 IC8  C6    C  CR6   0   0.471   4.8343   0.0825  -0.4483
 IC8  N6    N  NH2   0  -0.819   6.0630  -0.3097  -0.0874
 IC8  HAT1  H  HCH3  0   0.266  -0.4113   1.3746  -2.0489
 IC8  HAT2  H  HCH3  0   0.248  -1.9761   0.7517  -2.5576
 IC8  HAT3  H  HCH3  0   0.243  -1.4414   2.3364  -3.0978
 IC8  HAQ   H  HCR6  0   0.235  -2.5407   4.1401  -2.0581
 IC8  HAR   H  HCR6  0   0.243  -3.6045   5.1942  -0.1146
 IC8  HAJ   H  HCR6  0   0.244  -3.7934   3.9584   2.0271
 IC8  HAI   H  HCR6  0   0.243  -2.9011   1.6547   2.1843
 IC8  HAA1  H  HCH3  0   0.244  -4.2563  -2.7480  -1.5544
 IC8  HAA2  H  HCH3  0   0.226  -4.4294  -4.3158  -0.7736
 IC8  HAA3  H  HCH3  0   0.244  -4.7707  -2.8356   0.1158
 IC8  HAC   H  HCR6  0   0.235  -2.5497  -5.3943  -0.2276
 IC8  HAK   H  HCR6  0   0.245  -0.2142  -5.5117   0.5042
 IC8  HAL   H  HCR6  0   0.251   1.0497  -3.4252   0.9865
 IC8  HAS1  H  HCH2  0   0.303   0.2808   2.1087   0.2061
 IC8  HAS2  H  HCH2  0   0.298   0.1119   1.7890   1.9142
 IC8  H8    H  HCR5  0   0.257   2.1558   0.8143   3.1305
 IC8  H2    H  HCR6  0   0.226   3.1571   0.6572  -3.1744
 IC8  H61N  H  HNH2  0   0.386   6.3028  -0.4267   0.8791
 IC8  H62N  H  HNH2  0   0.377   6.7357  -0.5498  -0.7922

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
 IC8  CAT  CAP   single    1.500  0.020  1.500
 IC8  CAP  CAQ   aromatic  1.392  0.020  1.392
 IC8  CAP  CAH   aromatic  1.395  0.020  1.395
 IC8  CAQ  CAR   aromatic  1.388  0.020  1.388
 IC8  CAR  CAJ   aromatic  1.386  0.020  1.386
 IC8  CAJ  CAI   aromatic  1.386  0.020  1.386
 IC8  CAI  CAH   aromatic  1.385  0.020  1.385
 IC8  CAH  NAG   single    1.432  0.020  1.432
 IC8  NAG  CAF   single    1.398  0.020  1.398
 IC8  NAG  CAO   single    1.368  0.020  1.368
 IC8  CAF  OAB   double    1.214  0.020  1.214
 IC8  CAF  CAE   single    1.460  0.020  1.460
 IC8  CAE  CAD   aromatic  1.414  0.020  1.414
 IC8  CAE  CAM   aromatic  1.408  0.020  1.408
 IC8  CAD  CAA   single    1.501  0.020  1.501
 IC8  CAD  CAC   aromatic  1.385  0.020  1.385
 IC8  CAC  CAK   aromatic  1.394  0.020  1.394
 IC8  CAK  CAL   aromatic  1.374  0.020  1.374
 IC8  CAL  CAM   aromatic  1.398  0.020  1.398
 IC8  CAM  NAN   single    1.374  0.020  1.374
 IC8  NAN  CAO   double    1.275  0.020  1.275
 IC8  CAO  CAS   single    1.513  0.020  1.513
 IC8  CAS  N9    single    1.429  0.020  1.429
 IC8  N9   C8    aromatic  1.365  0.020  1.365
 IC8  N9   C4    aromatic  1.362  0.020  1.362
 IC8  C8   N7    aromatic  1.297  0.020  1.297
 IC8  N7   C5    aromatic  1.373  0.020  1.373
 IC8  C5   C4    aromatic  1.385  0.020  1.385
 IC8  C5   C6    aromatic  1.404  0.020  1.404
 IC8  C4   N3    aromatic  1.328  0.020  1.328
 IC8  N3   C2    aromatic  1.322  0.020  1.322
 IC8  C2   N1    aromatic  1.330  0.020  1.330
 IC8  N1   C6    aromatic  1.334  0.020  1.334
 IC8  C6   N6    single    1.339  0.020  1.339
 IC8  CAT  HAT1  single    0.970  0.020  1.090
 IC8  CAT  HAT2  single    0.970  0.020  1.090
 IC8  CAT  HAT3  single    0.970  0.020  1.090
 IC8  CAQ  HAQ   single    0.930  0.020  1.080
 IC8  CAR  HAR   single    0.930  0.020  1.080
 IC8  CAJ  HAJ   single    0.930  0.020  1.080
 IC8  CAI  HAI   single    0.930  0.020  1.080
 IC8  CAA  HAA1  single    0.970  0.020  1.090
 IC8  CAA  HAA2  single    0.970  0.020  1.090
 IC8  CAA  HAA3  single    0.970  0.020  1.090
 IC8  CAC  HAC   single    0.930  0.020  1.080
 IC8  CAK  HAK   single    0.930  0.020  1.080
 IC8  CAL  HAL   single    0.930  0.020  1.080
 IC8  CAS  HAS1  single    0.970  0.020  1.090
 IC8  CAS  HAS2  single    0.970  0.020  1.090
 IC8  C8   H8    single    0.930  0.020  1.080
 IC8  C2   H2    single    0.930  0.020  1.080
 IC8  N6   H61N  single    0.860  0.020  1.020
 IC8  N6   H62N  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
 IC8  HAT3  CAT  HAT2  107.50  3.000
 IC8  HAT3  CAT  HAT1  107.26  3.000
 IC8  HAT2  CAT  HAT1  107.32  3.000
 IC8  HAT3  CAT  CAP   110.62  3.000
 IC8  HAT2  CAT  CAP   111.45  3.000
 IC8  HAT1  CAT  CAP   112.45  3.000
 IC8  CAH   CAP  CAQ   117.18  3.000
 IC8  CAH   CAP  CAT   121.44  3.000
 IC8  CAQ   CAP  CAT   121.38  3.000
 IC8  HAQ   CAQ  CAR   119.37  3.000
 IC8  HAQ   CAQ  CAP   119.17  3.000
 IC8  CAR   CAQ  CAP   121.46  3.000
 IC8  HAR   CAR  CAJ   120.13  3.000
 IC8  HAR   CAR  CAQ   119.63  3.000
 IC8  CAJ   CAR  CAQ   120.25  3.000
 IC8  HAJ   CAJ  CAI   120.02  3.000
 IC8  HAJ   CAJ  CAR   120.63  3.000
 IC8  CAI   CAJ  CAR   119.35  3.000
 IC8  HAI   CAI  CAH   119.79  3.000
 IC8  HAI   CAI  CAJ   120.42  3.000
 IC8  CAH   CAI  CAJ   119.78  3.000
 IC8  NAG   CAH  CAI   118.77  3.000
 IC8  NAG   CAH  CAP   119.24  3.000
 IC8  CAI   CAH  CAP   121.98  3.000
 IC8  CAO   NAG  CAF   122.48  3.000
 IC8  CAO   NAG  CAH   120.42  3.000
 IC8  CAF   NAG  CAH   117.11  3.000
 IC8  CAE   CAF  OAB   126.35  3.000
 IC8  CAE   CAF  NAG   114.66  3.000
 IC8  OAB   CAF  NAG   118.98  3.000
 IC8  CAM   CAE  CAD   120.24  3.000
 IC8  CAM   CAE  CAF   117.68  3.000
 IC8  CAD   CAE  CAF   122.08  3.000
 IC8  CAC   CAD  CAA   118.25  3.000
 IC8  CAC   CAD  CAE   117.77  3.000
 IC8  CAA   CAD  CAE   123.98  3.000
 IC8  HAA3  CAA  HAA2  107.86  3.000
 IC8  HAA3  CAA  HAA1  106.95  3.000
 IC8  HAA2  CAA  HAA1  107.87  3.000
 IC8  HAA3  CAA  CAD   112.00  3.000
 IC8  HAA2  CAA  CAD   109.73  3.000
 IC8  HAA1  CAA  CAD   112.24  3.000
 IC8  HAC   CAC  CAK   118.92  3.000
 IC8  HAC   CAC  CAD   119.15  3.000
 IC8  CAK   CAC  CAD   121.94  3.000
 IC8  HAK   CAK  CAL   120.11  3.000
 IC8  HAK   CAK  CAC   119.50  3.000
 IC8  CAL   CAK  CAC   120.39  3.000
 IC8  HAL   CAL  CAM   118.73  3.000
 IC8  HAL   CAL  CAK   121.77  3.000
 IC8  CAM   CAL  CAK   119.50  3.000
 IC8  NAN   CAM  CAL   117.16  3.000
 IC8  NAN   CAM  CAE   122.67  3.000
 IC8  CAL   CAM  CAE   120.17  3.000
 IC8  CAO   NAN  CAM   118.73  3.000
 IC8  CAS   CAO  NAN   119.00  3.000
 IC8  CAS   CAO  NAG   117.21  3.000
 IC8  NAN   CAO  NAG   123.79  3.000
 IC8  HAS2  CAS  HAS1  106.28  3.000
 IC8  HAS2  CAS  N9    109.50  3.000
 IC8  HAS1  CAS  N9    108.77  3.000
 IC8  HAS2  CAS  CAO   110.20  3.000
 IC8  HAS1  CAS  CAO   111.21  3.000
 IC8  N9    CAS  CAO   110.77  3.000
 IC8  C4    N9   C8    106.25  3.000
 IC8  C4    N9   CAS   124.92  3.000
 IC8  C8    N9   CAS   128.33  3.000
 IC8  H8    C8   N7    125.26  3.000
 IC8  H8    C8   N9    121.03  3.000
 IC8  N7    C8   N9    113.70  3.000
 IC8  C5    N7   C8    104.06  3.000
 IC8  C6    C5   C4    115.70  3.000
 IC8  C6    C5   N7    133.42  3.000
 IC8  C4    C5   N7    110.87  3.000
 IC8  N3    C4   C5    127.07  3.000
 IC8  N3    C4   N9    127.85  3.000
 IC8  C5    C4   N9    105.08  3.000
 IC8  C2    N3   C4    111.42  3.000
 IC8  H2    C2   N1    115.43  3.000
 IC8  H2    C2   N3    116.23  3.000
 IC8  N1    C2   N3    128.34  3.000
 IC8  C6    N1   C2    119.15  3.000
 IC8  N6    C6   N1    119.06  3.000
 IC8  N6    C6   C5    122.62  3.000
 IC8  N1    C6   C5    118.32  3.000
 IC8  H62N  N6   H61N  119.26  3.000
 IC8  H62N  N6   C6    119.72  3.000
 IC8  H61N  N6   C6    120.88  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
 IC8  CONST_01  CAJ   CAR  CAQ  CAP     0.00   0.0  0
 IC8  CONST_02  CAJ   CAI  CAH  CAP     0.00   0.0  0
 IC8  CONST_03  CAI   CAH  CAP  CAQ     0.00   0.0  0
 IC8  CONST_04  CAI   CAJ  CAR  CAQ     0.00   0.0  0
 IC8  CONST_05  CAH   CAP  CAQ  CAR     0.00   0.0  0
 IC8  CONST_06  CAH   CAI  CAJ  CAR     0.00   0.0  0
 IC8  CONST_07  CAK   CAC  CAD  CAE     0.00   0.0  0
 IC8  CONST_08  CAK   CAL  CAM  CAE     0.00   0.0  0
 IC8  CONST_09  CAL   CAM  CAE  CAD     0.00   0.0  0
 IC8  CONST_10  CAL   CAK  CAC  CAD     0.00   0.0  0
 IC8  CONST_11  CAM   CAE  CAD  CAC     0.00   0.0  0
 IC8  CONST_12  CAM   CAL  CAK  CAC     0.00   0.0  0
 IC8  CONST_13  C5    N7   C8   N9      0.00   0.0  0
 IC8  CONST_14  N7    C5   C4   N9      0.00   0.0  0
 IC8  CONST_15  C6    C5   C4   N9    180.00   0.0  0
 IC8  CONST_16  C2    N3   C4   N9    180.00   0.0  0
 IC8  CONST_17  C5    C4   N9   C8      0.00   0.0  0
 IC8  CONST_18  N3    C4   N9   C8    180.00   0.0  0
 IC8  CONST_19  C4    C5   N7   C8      0.00   0.0  0
 IC8  CONST_20  C6    C5   N7   C8    180.00   0.0  0
 IC8  CONST_21  C4    N9   C8   N7      0.00   0.0  0
 IC8  CONST_22  N3    C4   C5   N7    180.00   0.0  0
 IC8  CONST_23  N1    C6   C5   N7    180.00   0.0  0
 IC8  CONST_24  C2    N3   C4   C5      0.00   0.0  0
 IC8  CONST_25  C2    N1   C6   C5      0.00   0.0  0
 IC8  CONST_26  N1    C6   C5   C4      0.00   0.0  0
 IC8  CONST_27  N1    C2   N3   C4      0.00   0.0  0
 IC8  CONST_28  C6    C5   C4   N3      0.00   0.0  0
 IC8  CONST_29  C6    N1   C2   N3      0.00   0.0  0
 IC8  CONST_30  NAG   CAH  CAP  CAQ   180.00   0.0  0
 IC8  CONST_31  NAG   CAH  CAI  CAJ   180.00   0.0  0
 IC8  CONST_32  CAE   CAF  NAG  CAH   180.00   0.0  0
 IC8  CONST_33  NAN   CAO  NAG  CAH   180.00   0.0  0
 IC8  CONST_34  CAM   NAN  CAO  NAG     0.00   0.0  0
 IC8  CONST_35  NAN   CAO  NAG  CAF     0.00   0.0  0
 IC8  CONST_36  CAO   NAG  CAF  CAE     0.00   0.0  0
 IC8  CONST_37  CAR   CAQ  CAP  CAT   180.00   0.0  0
 IC8  CONST_38  CAI   CAH  CAP  CAT   180.00   0.0  0
 IC8  CONST_39  NAG   CAH  CAP  CAT     0.00   0.0  0
 IC8  CONST_40  CAA   CAD  CAE  CAF     0.00   0.0  0
 IC8  CONST_41  CAM   CAE  CAD  CAA   180.00   0.0  0
 IC8  CONST_42  CAK   CAC  CAD  CAA   180.00   0.0  0
 IC8  CONST_43  N7    C8   N9   CAS   180.00   0.0  0
 IC8  CONST_44  C5    C4   N9   CAS   180.00   0.0  0
 IC8  CONST_45  N3    C4   N9   CAS     0.00   0.0  0
 IC8  CONST_46  N6    C6   C5   N7      0.00   0.0  0
 IC8  CONST_47  N6    C6   C5   C4    180.00   0.0  0
 IC8  CONST_48  N6    C6   N1   C2    180.00   0.0  0
 IC8  CONST_49  OAB   CAF  NAG  CAH     0.00   0.0  0
 IC8  CONST_50  CAS   CAO  NAG  CAH     0.00   0.0  0
 IC8  CONST_51  CAS   CAO  NAG  CAF   180.00   0.0  0
 IC8  CONST_52  CAO   NAG  CAF  OAB   180.00   0.0  0
 IC8  CONST_53  CAS   CAO  NAN  CAM   180.00   0.0  0
 IC8  CONST_54  HAR   CAR  CAQ  CAP   180.00   0.0  0
 IC8  CONST_55  HAI   CAI  CAH  CAP   180.00   0.0  0
 IC8  CONST_56  HAJ   CAJ  CAR  CAQ   180.00   0.0  0
 IC8  CONST_57  HAQ   CAQ  CAR  CAJ   180.00   0.0  0
 IC8  CONST_58  HAC   CAC  CAD  CAE   180.00   0.0  0
 IC8  CONST_59  HAL   CAL  CAM  CAE   180.00   0.0  0
 IC8  CONST_60  HAK   CAK  CAC  CAD   180.00   0.0  0
 IC8  CONST_61  H8    C8   N7   C5    180.00   0.0  0
 IC8  CONST_62  H2    C2   N3   C4    180.00   0.0  0
 IC8  CONST_63  H61N  N6   C6   C5      0.00   0.0  0
 IC8  CONST_64  H62N  N6   C6   C5    180.00   0.0  0
 IC8  Var_01    CAF   NAG  CAH  CAP   -89.91  30.0  2
 IC8  Var_02    N9    CAS  CAO  NAG  -165.41  30.0  3
 IC8  Var_03    C8    N9   CAS  CAO   -94.57  30.0  2
 IC8  Var_04    HAT1  CAT  CAP  CAQ   120.13  30.0  2
 IC8  Var_05    HAA1  CAA  CAD  CAE    59.72  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
 IC8  plan-1  CAT   0.020
 IC8  plan-1  CAP   0.020
 IC8  plan-1  CAQ   0.020
 IC8  plan-1  CAR   0.020
 IC8  plan-1  CAJ   0.020
 IC8  plan-1  CAI   0.020
 IC8  plan-1  CAH   0.020
 IC8  plan-1  NAG   0.020
 IC8  plan-1  HAQ   0.020
 IC8  plan-1  HAR   0.020
 IC8  plan-1  HAJ   0.020
 IC8  plan-1  HAI   0.020
 IC8  plan-2  CAS   0.020
 IC8  plan-2  N9    0.020
 IC8  plan-2  C8    0.020
 IC8  plan-2  N7    0.020
 IC8  plan-2  C5    0.020
 IC8  plan-2  C4    0.020
 IC8  plan-2  N3    0.020
 IC8  plan-2  C2    0.020
 IC8  plan-2  N1    0.020
 IC8  plan-2  C6    0.020
 IC8  plan-2  N6    0.020
 IC8  plan-2  H8    0.020
 IC8  plan-2  H2    0.020
 IC8  plan-3  CAH   0.020
 IC8  plan-3  NAG   0.020
 IC8  plan-3  CAF   0.020
 IC8  plan-3  OAB   0.020
 IC8  plan-3  CAE   0.020
 IC8  plan-3  CAD   0.020
 IC8  plan-3  CAA   0.020
 IC8  plan-3  CAC   0.020
 IC8  plan-3  CAK   0.020
 IC8  plan-3  CAL   0.020
 IC8  plan-3  CAM   0.020
 IC8  plan-3  NAN   0.020
 IC8  plan-3  CAO   0.020
 IC8  plan-3  CAS   0.020
 IC8  plan-3  HAC   0.020
 IC8  plan-3  HAK   0.020
 IC8  plan-3  HAL   0.020
 IC8  plan-4  C6    0.020
 IC8  plan-4  N6    0.020
 IC8  plan-4  H61N  0.020
 IC8  plan-4  H62N  0.020

