# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 12 15:16:57 2020
#   Inital geometry file: a 112 line input string
#   Ligand name: N~4~,N~4~-dimethyl-5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)c1nc(N)nc2[nH]c(c3ccccc3)c(c4ccccc4)c12
#
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
 KTZ  KTZ  N~4~,N~4~-dimethyl-5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine  ligand  44  25  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_KTZ
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
 KTZ  CAL   C  CR16  0  -0.284  -1.4751  -1.8974   0.9720
 KTZ  CAH   C  CR16  0  -0.241  -1.9430  -3.2022   0.9219
 KTZ  CAE   C  CR16  0  -0.269  -1.5643  -4.0410  -0.1185
 KTZ  CAI   C  CR16  0  -0.240  -0.7164  -3.5636  -1.1094
 KTZ  CAM   C  CR16  0  -0.290  -0.2507  -2.2578  -1.0595
 KTZ  CAS   C  CR6   0  -0.047  -0.6233  -1.4084  -0.0177
 KTZ  CAV   C  CR5   0  -0.048  -0.1178  -0.0292   0.0204
 KTZ  C5    C  CR56  0  -0.079   1.2530   0.4074  -0.0464
 KTZ  C6    C  CR6   0   0.438   2.5530  -0.1557  -0.1071
 KTZ  NAY   N  NT    0  -0.464   2.8059  -1.4807   0.0697
 KTZ  CAB   C  CH3   0  -0.526   4.1082  -1.9991  -0.2862
 KTZ  CAA   C  CH3   0  -0.531   2.1577  -2.2227   1.1344
 KTZ  N1    N  N     0  -0.522   3.5878   0.6328  -0.3737
 KTZ  C2    C  CR6   0   0.514   3.4067   1.9568  -0.4782
 KTZ  NAC   N  NH2   0  -0.826   4.5236   2.6910  -0.7236
 KTZ  N3    N  N     0  -0.508   2.2696   2.6170  -0.3031
 KTZ  C4    C  CR56  0   0.474   1.2319   1.8086  -0.1077
 KTZ  NAP   N  NR15  0  -0.730  -0.0531   2.2095   0.0023
 KTZ  CAT   C  CR5   0   0.344  -0.8878   1.1090   0.0484
 KTZ  CAR   C  CR6   0   0.037  -2.3374   1.2921   0.0912
 KTZ  CAJ   C  CR16  0  -0.313  -2.8906   2.3411   0.8311
 KTZ  CAF   C  CR16  0  -0.241  -4.2633   2.5366   0.8666
 KTZ  CAD   C  CR16  0  -0.266  -5.1090   1.6860   0.1678
 KTZ  CAG   C  CR16  0  -0.240  -4.5686   0.6432  -0.5748
 KTZ  CAK   C  CR16  0  -0.301  -3.1972   0.4500  -0.6187
 KTZ  HAL   H  HCR6  0   0.245  -1.7666  -1.2529   1.7922
 KTZ  HAH   H  HCR6  0   0.253  -2.5995  -3.5673   1.7013
 KTZ  HAE   H  HCR6  0   0.253  -1.9264  -5.0603  -0.1564
 KTZ  HAI   H  HCR6  0   0.253  -0.4171  -4.2098  -1.9248
 KTZ  HAM   H  HCR6  0   0.243   0.4089  -1.8931  -1.8372
 KTZ  HAB1  H  HCH3  0   0.223   4.8655  -1.8068   0.4808
 KTZ  HAB2  H  HCH3  0   0.240   4.0235  -3.0783  -0.4136
 KTZ  HAB3  H  HCH3  0   0.247   4.4534  -1.5704  -1.2229
 KTZ  HAA1  H  HCH3  0   0.258   1.3428  -1.6557   1.5694
 KTZ  HAA2  H  HCH3  0   0.240   1.7613  -3.1737   0.7779
 KTZ  HAA3  H  HCH3  0   0.241   2.8786  -2.4256   1.9329
 KTZ  HAC1  H  HNH2  0   0.385   5.3190   2.2047  -1.0994
 KTZ  HAC2  H  HNH2  0   0.385   4.3944   3.6325  -1.0525
 KTZ  HAP   H  HNR5  0   0.408  -0.3605   3.1629  -0.1099
 KTZ  HAJ   H  HCR6  0   0.255  -2.2468   3.0019   1.3988
 KTZ  HAK   H  HCR6  0   0.257  -2.7911  -0.3517  -1.2203
 KTZ  HAF   H  HCR6  0   0.258  -4.6725   3.3535   1.4468
 KTZ  HAD   H  HCR6  0   0.257  -6.1802   1.8373   0.1974
 KTZ  HAG   H  HCR6  0   0.258  -5.2178  -0.0175  -1.1344

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
 KTZ  CAL  CAH   aromatic  1.387  0.020  1.387
 KTZ  CAL  CAS   aromatic  1.394  0.020  1.394
 KTZ  CAH  CAE   aromatic  1.389  0.020  1.389
 KTZ  CAE  CAI   aromatic  1.389  0.020  1.389
 KTZ  CAI  CAM   aromatic  1.387  0.020  1.387
 KTZ  CAM  CAS   aromatic  1.395  0.020  1.395
 KTZ  CAS  CAV   single    1.469  0.020  1.469
 KTZ  CAV  C5    aromatic  1.440  0.020  1.440
 KTZ  CAV  CAT   aromatic  1.375  0.020  1.375
 KTZ  C5   C6    aromatic  1.418  0.020  1.418
 KTZ  C5   C4    aromatic  1.403  0.020  1.403
 KTZ  C6   NAY   single    1.360  0.020  1.360
 KTZ  C6   N1    aromatic  1.328  0.020  1.328
 KTZ  NAY  CAB   single    1.446  0.020  1.446
 KTZ  NAY  CAA   single    1.451  0.020  1.451
 KTZ  N1   C2    aromatic  1.340  0.020  1.340
 KTZ  C2   NAC   single    1.359  0.020  1.359
 KTZ  C2   N3    aromatic  1.326  0.020  1.326
 KTZ  N3   C4    aromatic  1.330  0.020  1.330
 KTZ  C4   NAP   aromatic  1.351  0.020  1.351
 KTZ  NAP  CAT   aromatic  1.382  0.020  1.382
 KTZ  CAT  CAR   single    1.462  0.020  1.462
 KTZ  CAR  CAJ   aromatic  1.398  0.020  1.398
 KTZ  CAR  CAK   aromatic  1.397  0.020  1.397
 KTZ  CAJ  CAF   aromatic  1.387  0.020  1.387
 KTZ  CAF  CAD   aromatic  1.388  0.020  1.388
 KTZ  CAD  CAG   aromatic  1.390  0.020  1.390
 KTZ  CAG  CAK   aromatic  1.386  0.020  1.386
 KTZ  CAL  HAL   single    0.930  0.020  1.080
 KTZ  CAH  HAH   single    0.930  0.020  1.080
 KTZ  CAE  HAE   single    0.930  0.020  1.080
 KTZ  CAI  HAI   single    0.930  0.020  1.080
 KTZ  CAM  HAM   single    0.930  0.020  1.080
 KTZ  CAB  HAB1  single    0.970  0.020  1.090
 KTZ  CAB  HAB2  single    0.970  0.020  1.090
 KTZ  CAB  HAB3  single    0.970  0.020  1.090
 KTZ  CAA  HAA1  single    0.970  0.020  1.090
 KTZ  CAA  HAA2  single    0.970  0.020  1.090
 KTZ  CAA  HAA3  single    0.970  0.020  1.090
 KTZ  NAC  HAC1  single    0.890  0.020  1.040
 KTZ  NAC  HAC2  single    0.890  0.020  1.040
 KTZ  NAP  HAP   single    0.860  0.020  1.020
 KTZ  CAJ  HAJ   single    0.930  0.020  1.080
 KTZ  CAK  HAK   single    0.930  0.020  1.080
 KTZ  CAF  HAF   single    0.930  0.020  1.080
 KTZ  CAD  HAD   single    0.930  0.020  1.080
 KTZ  CAG  HAG   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
 KTZ  HAL   CAL  CAS   119.56  3.000
 KTZ  HAL   CAL  CAH   119.76  3.000
 KTZ  CAS   CAL  CAH   120.68  3.000
 KTZ  HAH   CAH  CAE   120.06  3.000
 KTZ  HAH   CAH  CAL   119.73  3.000
 KTZ  CAE   CAH  CAL   120.21  3.000
 KTZ  HAE   CAE  CAI   120.20  3.000
 KTZ  HAE   CAE  CAH   120.25  3.000
 KTZ  CAI   CAE  CAH   119.55  3.000
 KTZ  HAI   CAI  CAM   119.74  3.000
 KTZ  HAI   CAI  CAE   120.07  3.000
 KTZ  CAM   CAI  CAE   120.19  3.000
 KTZ  HAM   CAM  CAS   119.60  3.000
 KTZ  HAM   CAM  CAI   119.71  3.000
 KTZ  CAS   CAM  CAI   120.69  3.000
 KTZ  CAV   CAS  CAM   119.93  3.000
 KTZ  CAV   CAS  CAL   121.39  3.000
 KTZ  CAM   CAS  CAL   118.67  3.000
 KTZ  CAT   CAV  C5    106.45  3.000
 KTZ  CAT   CAV  CAS   125.81  3.000
 KTZ  C5    CAV  CAS   127.65  3.000
 KTZ  C4    C5   C6    114.11  3.000
 KTZ  C4    C5   CAV   106.89  3.000
 KTZ  C6    C5   CAV   138.95  3.000
 KTZ  N1    C6   NAY   117.36  3.000
 KTZ  N1    C6   C5    119.15  3.000
 KTZ  NAY   C6   C5    123.48  3.000
 KTZ  CAA   NAY  CAB   113.56  3.000
 KTZ  CAA   NAY  C6    120.69  3.000
 KTZ  CAB   NAY  C6    118.98  3.000
 KTZ  HAB3  CAB  HAB2  108.34  3.000
 KTZ  HAB3  CAB  HAB1  108.36  3.000
 KTZ  HAB2  CAB  HAB1  108.03  3.000
 KTZ  HAB3  CAB  NAY   110.91  3.000
 KTZ  HAB2  CAB  NAY   108.27  3.000
 KTZ  HAB1  CAB  NAY   112.80  3.000
 KTZ  HAA3  CAA  HAA2  108.44  3.000
 KTZ  HAA3  CAA  HAA1  107.42  3.000
 KTZ  HAA2  CAA  HAA1  108.31  3.000
 KTZ  HAA3  CAA  NAY   109.63  3.000
 KTZ  HAA2  CAA  NAY   111.63  3.000
 KTZ  HAA1  CAA  NAY   111.28  3.000
 KTZ  C2    N1   C6    119.79  3.000
 KTZ  N3    C2   NAC   117.36  3.000
 KTZ  N3    C2   N1    126.66  3.000
 KTZ  NAC   C2   N1    115.89  3.000
 KTZ  HAC2  NAC  HAC1  115.62  3.000
 KTZ  HAC2  NAC  C2    117.34  3.000
 KTZ  HAC1  NAC  C2    117.16  3.000
 KTZ  C4    N3   C2    112.70  3.000
 KTZ  NAP   C4   N3    125.03  3.000
 KTZ  NAP   C4   C5    107.89  3.000
 KTZ  N3    C4   C5    127.01  3.000
 KTZ  HAP   NAP  CAT   124.93  3.000
 KTZ  HAP   NAP  C4    124.19  3.000
 KTZ  CAT   NAP  C4    109.94  3.000
 KTZ  CAR   CAT  NAP   120.02  3.000
 KTZ  CAR   CAT  CAV   131.29  3.000
 KTZ  NAP   CAT  CAV   108.68  3.000
 KTZ  CAK   CAR  CAJ   118.53  3.000
 KTZ  CAK   CAR  CAT   121.32  3.000
 KTZ  CAJ   CAR  CAT   120.13  3.000
 KTZ  HAJ   CAJ  CAF   119.26  3.000
 KTZ  HAJ   CAJ  CAR   120.00  3.000
 KTZ  CAF   CAJ  CAR   120.73  3.000
 KTZ  HAF   CAF  CAD   120.13  3.000
 KTZ  HAF   CAF  CAJ   119.62  3.000
 KTZ  CAD   CAF  CAJ   120.24  3.000
 KTZ  HAD   CAD  CAG   120.29  3.000
 KTZ  HAD   CAD  CAF   120.24  3.000
 KTZ  CAG   CAD  CAF   119.47  3.000
 KTZ  HAG   CAG  CAK   119.48  3.000
 KTZ  HAG   CAG  CAD   120.08  3.000
 KTZ  CAK   CAG  CAD   120.43  3.000
 KTZ  HAK   CAK  CAG   119.52  3.000
 KTZ  HAK   CAK  CAR   119.89  3.000
 KTZ  CAG   CAK  CAR   120.59  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
 KTZ  CONST_01  CAI   CAE  CAH  CAL    0.00   0.0  0
 KTZ  CONST_02  CAI   CAM  CAS  CAL    0.00   0.0  0
 KTZ  CONST_05  CAM   CAS  CAL  CAH    0.00   0.0  0
 KTZ  CONST_06  CAV   CAS  CAL  CAH  180.00   0.0  0
 KTZ  CONST_07  CAM   CAI  CAE  CAH    0.00   0.0  0
 KTZ  CONST_08  CAS   CAL  CAH  CAE    0.00   0.0  0
 KTZ  CONST_09  CAS   CAM  CAI  CAE    0.00   0.0  0
 KTZ  CONST_10  CAV   CAS  CAM  CAI  180.00   0.0  0
 KTZ  CONST_13  C6    C5   CAV  CAS    0.00   0.0  0
 KTZ  CONST_14  C4    C5   CAV  CAS  180.00   0.0  0
 KTZ  CONST_15  NAP   CAT  CAV  CAS  180.00   0.0  0
 KTZ  CONST_16  CAR   CAT  CAV  CAS    0.00   0.0  0
 KTZ  CONST_17  N1    C6   C5   CAV  180.00   0.0  0
 KTZ  CONST_18  N3    C4   C5   CAV  180.00   0.0  0
 KTZ  CONST_19  NAP   C4   C5   CAV    0.00   0.0  0
 KTZ  CONST_20  C4    NAP  CAT  CAV    0.00   0.0  0
 KTZ  CONST_23  NAP   CAT  CAV  C5     0.00   0.0  0
 KTZ  CONST_24  CAR   CAT  CAV  C5   180.00   0.0  0
 KTZ  CONST_25  C2    N1   C6   C5     0.00   0.0  0
 KTZ  CONST_26  C2    N3   C4   C5     0.00   0.0  0
 KTZ  CONST_27  CAT   NAP  C4   C5     0.00   0.0  0
 KTZ  CONST_28  CAT   CAV  C5   C6   180.00   0.0  0
 KTZ  CONST_29  N3    C4   C5   C6     0.00   0.0  0
 KTZ  CONST_30  NAP   C4   C5   C6   180.00   0.0  0
 KTZ  CONST_31  N3    C2   N1   C6     0.00   0.0  0
 KTZ  CONST_32  C4    C5   C6   N1     0.00   0.0  0
 KTZ  CONST_33  C4    N3   C2   N1     0.00   0.0  0
 KTZ  CONST_34  NAP   C4   N3   C2   180.00   0.0  0
 KTZ  CONST_35  CAT   NAP  C4   N3   180.00   0.0  0
 KTZ  CONST_36  CAT   CAV  C5   C4     0.00   0.0  0
 KTZ  CONST_37  CAR   CAT  NAP  C4   180.00   0.0  0
 KTZ  CONST_40  CAF   CAJ  CAR  CAT  180.00   0.0  0
 KTZ  CONST_41  CAG   CAK  CAR  CAT  180.00   0.0  0
 KTZ  CONST_42  CAD   CAF  CAJ  CAR    0.00   0.0  0
 KTZ  CONST_43  CAD   CAG  CAK  CAR    0.00   0.0  0
 KTZ  CONST_44  CAG   CAK  CAR  CAJ    0.00   0.0  0
 KTZ  CONST_45  CAG   CAD  CAF  CAJ    0.00   0.0  0
 KTZ  CONST_46  CAK   CAR  CAJ  CAF    0.00   0.0  0
 KTZ  CONST_47  CAK   CAG  CAD  CAF    0.00   0.0  0
 KTZ  CONST_48  NAY   C6   C5   CAV    0.00   0.0  0
 KTZ  CONST_49  NAC   C2   N1   C6   180.00   0.0  0
 KTZ  CONST_50  C4    C5   C6   NAY  180.00   0.0  0
 KTZ  CONST_51  C2    N1   C6   NAY  180.00   0.0  0
 KTZ  CONST_52  C4    N3   C2   NAC  180.00   0.0  0
 KTZ  CONST_53  HAE   CAE  CAH  CAL  180.00   0.0  0
 KTZ  CONST_54  HAM   CAM  CAS  CAL  180.00   0.0  0
 KTZ  CONST_55  HAI   CAI  CAE  CAH  180.00   0.0  0
 KTZ  CONST_56  HAL   CAL  CAH  CAE  180.00   0.0  0
 KTZ  CONST_57  HAH   CAH  CAE  CAI  180.00   0.0  0
 KTZ  CONST_58  HAP   NAP  CAT  CAV  180.00   0.0  0
 KTZ  CONST_59  HAJ   CAJ  CAR  CAT    0.00   0.0  0
 KTZ  CONST_60  HAK   CAK  CAR  CAT    0.00   0.0  0
 KTZ  CONST_61  HAF   CAF  CAJ  CAR  180.00   0.0  0
 KTZ  CONST_62  HAG   CAG  CAK  CAR  180.00   0.0  0
 KTZ  CONST_63  HAD   CAD  CAF  CAJ  180.00   0.0  0
 KTZ  CONST_64  CAB   NAY  C6   C5   180.00   0.0  0
 KTZ  CONST_66  N1    C6   NAY  CAB    0.00   0.0  0
 KTZ  Var_01    HAB1  CAB  NAY  C6    80.06  30.0  3
 KTZ  Var_02    HAA1  CAA  NAY  C6    12.47  30.0  3

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
 KTZ  plan-1  CAL   0.020
 KTZ  plan-1  CAH   0.020
 KTZ  plan-1  CAE   0.020
 KTZ  plan-1  CAI   0.020
 KTZ  plan-1  CAM   0.020
 KTZ  plan-1  CAS   0.020
 KTZ  plan-1  CAV   0.020
 KTZ  plan-1  HAL   0.020
 KTZ  plan-1  HAH   0.020
 KTZ  plan-1  HAE   0.020
 KTZ  plan-1  HAI   0.020
 KTZ  plan-1  HAM   0.020
 KTZ  plan-2  CAT   0.020
 KTZ  plan-2  CAR   0.020
 KTZ  plan-2  CAJ   0.020
 KTZ  plan-2  CAF   0.020
 KTZ  plan-2  CAD   0.020
 KTZ  plan-2  CAG   0.020
 KTZ  plan-2  CAK   0.020
 KTZ  plan-2  HAJ   0.020
 KTZ  plan-2  HAK   0.020
 KTZ  plan-2  HAF   0.020
 KTZ  plan-2  HAD   0.020
 KTZ  plan-2  HAG   0.020
 KTZ  plan-3  CAS   0.020
 KTZ  plan-3  CAV   0.020
 KTZ  plan-3  C5    0.020
 KTZ  plan-3  C6    0.020
 KTZ  plan-3  NAY   0.020
 KTZ  plan-3  N1    0.020
 KTZ  plan-3  C2    0.020
 KTZ  plan-3  NAC   0.020
 KTZ  plan-3  N3    0.020
 KTZ  plan-3  C4    0.020
 KTZ  plan-3  NAP   0.020
 KTZ  plan-3  CAT   0.020
 KTZ  plan-3  CAR   0.020
 KTZ  plan-3  HAP   0.020
 KTZ  plan-4  C6    0.020
 KTZ  plan-4  NAY   0.020
 KTZ  plan-4  CAB   0.020
 KTZ  plan-4  CAA   0.020
 KTZ  plan-5  C2    0.020
 KTZ  plan-5  NAC   0.020
 KTZ  plan-5  HAC1  0.020
 KTZ  plan-5  HAC2  0.020

