# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 17:30:17 2020
#   Inital geometry file: a 88 line input string
#   Ligand name: 2,4-diamino-6-(3-formylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1nc(N)c2c([nH]c(c3cccc(C=O)c3)c2C#N)n1
#
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
 OZJ  OZJ  2,4-diamino-6-(3-formylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile  ligand  31  21  .  2021-08-17  2021-08-17  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_OZJ
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
 OZJ  OAD   O  O     0  -0.376  -5.9135  -1.8610   0.6576
 OZJ  CAF   C  C1    0   0.123  -4.7064  -1.8308   0.6751
 OZJ  CAP   C  CR6   0   0.012  -3.8945  -0.7307   0.1260
 OZJ  CAJ   C  CR16  0  -0.339  -2.5117  -0.8191   0.2193
 OZJ  CAH   C  CR16  0  -0.269  -4.4890   0.3819  -0.4681
 OZJ  CAG   C  CR16  0  -0.222  -3.6895   1.3923  -0.9713
 OZJ  CAI   C  CR16  0  -0.304  -2.3068   1.3005  -0.8874
 OZJ  CAQ   C  CR6   0   0.081  -1.7001   0.1982  -0.2828
 OZJ  CAS   C  CR5   0   0.438  -0.2498   0.1060  -0.1766
 OZJ  NAM   N  NR15  0  -0.738   0.4032  -1.0917  -0.2309
 OZJ  C4    C  CR56  0   0.492   1.7442  -0.9149  -0.0803
 OZJ  N3    N  N     0  -0.511   2.6570  -1.8764  -0.0971
 OZJ  C2    C  CR6   0   0.537   3.8932  -1.4136   0.0825
 OZJ  NAB   N  NH2   0  -0.823   4.8912  -2.3238   0.1286
 OZJ  N1    N  N     0  -0.514   4.2585  -0.1335   0.2554
 OZJ  C6    C  CR6   0   0.450   3.3273   0.8124   0.2616
 OZJ  NAC   N  NH2   0  -0.830   3.7144   2.0791   0.4510
 OZJ  C5    C  CR56  0  -0.065   1.9739   0.4474   0.0881
 OZJ  CAR   C  CR5   0  -0.133   0.6962   1.0926   0.0271
 OZJ  CAE   C  CSP   0  -0.089   0.4393   2.4618   0.2264
 OZJ  NAA   N  NS    0  -0.250   0.2699   3.5920   0.3953
 OZJ  HAF   H  H     0   0.203  -4.1220  -2.6559   1.1181
 OZJ  HAJ   H  HCR6  0   0.277  -2.0721  -1.6823   0.7065
 OZJ  HAH   H  HCR6  0   0.275  -5.5666   0.4513  -0.5386
 OZJ  HAG   H  HCR6  0   0.277  -4.1375   2.2548  -1.4450
 OZJ  HAI   H  HCR6  0   0.275  -1.7027   2.0864  -1.3206
 OZJ  HAM   H  HNR5  0   0.427  -0.0324  -1.9786  -0.4366
 OZJ  HAB1  H  HNH2  0   0.392   4.7026  -3.2538  -0.2034
 OZJ  HAB2  H  HNH2  0   0.392   5.8373  -1.9972   0.0365
 OZJ  HAC1  H  HNH2  0   0.403   4.6970   2.2920   0.4846
 OZJ  HAC2  H  HNH2  0   0.409   3.0823   2.8515   0.3363

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
 OZJ  OAD  CAF   double    1.208  0.020  1.208
 OZJ  CAF  CAP   single    1.473  0.020  1.473
 OZJ  CAF  HAF   single    0.930  0.020  1.080
 OZJ  CAP  CAJ   aromatic  1.389  0.020  1.389
 OZJ  CAP  CAH   aromatic  1.394  0.020  1.394
 OZJ  CAJ  CAQ   aromatic  1.395  0.020  1.395
 OZJ  CAH  CAG   aromatic  1.383  0.020  1.383
 OZJ  CAG  CAI   aromatic  1.388  0.020  1.388
 OZJ  CAI  CAQ   aromatic  1.396  0.020  1.396
 OZJ  CAQ  CAS   single    1.457  0.020  1.457
 OZJ  CAS  NAM   aromatic  1.365  0.020  1.365
 OZJ  CAS  CAR   aromatic  1.382  0.020  1.382
 OZJ  NAM  C4    aromatic  1.361  0.020  1.361
 OZJ  C4   N3    aromatic  1.326  0.020  1.326
 OZJ  C4   C5    aromatic  1.392  0.020  1.392
 OZJ  N3   C2    aromatic  1.332  0.020  1.332
 OZJ  C2   NAB   single    1.351  0.020  1.351
 OZJ  C2   N1    aromatic  1.342  0.020  1.342
 OZJ  N1   C6    aromatic  1.327  0.020  1.327
 OZJ  C6   NAC   single    1.338  0.020  1.338
 OZJ  C6   C5    aromatic  1.412  0.020  1.412
 OZJ  C5   CAR   aromatic  1.433  0.020  1.433
 OZJ  CAR  CAE   single    1.407  0.020  1.407
 OZJ  CAE  NAA   triple    1.155  0.020  1.155
 OZJ  CAJ  HAJ   single    0.930  0.020  1.080
 OZJ  CAH  HAH   single    0.930  0.020  1.080
 OZJ  CAG  HAG   single    0.930  0.020  1.080
 OZJ  CAI  HAI   single    0.930  0.020  1.080
 OZJ  NAM  HAM   single    0.860  0.020  1.020
 OZJ  NAB  HAB1  single    0.890  0.020  1.040
 OZJ  NAB  HAB2  single    0.890  0.020  1.040
 OZJ  NAC  HAC1  single    0.860  0.020  1.020
 OZJ  NAC  HAC2  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
 OZJ  HAF   CAF  CAP   114.57  3.000
 OZJ  HAF   CAF  OAD   121.09  3.000
 OZJ  CAP   CAF  OAD   124.34  3.000
 OZJ  CAH   CAP  CAJ   120.26  3.000
 OZJ  CAH   CAP  CAF   121.30  3.000
 OZJ  CAJ   CAP  CAF   118.44  3.000
 OZJ  HAJ   CAJ  CAQ   120.43  3.000
 OZJ  HAJ   CAJ  CAP   118.97  3.000
 OZJ  CAQ   CAJ  CAP   120.58  3.000
 OZJ  HAH   CAH  CAG   120.34  3.000
 OZJ  HAH   CAH  CAP   120.23  3.000
 OZJ  CAG   CAH  CAP   119.43  3.000
 OZJ  HAG   CAG  CAI   119.47  3.000
 OZJ  HAG   CAG  CAH   120.17  3.000
 OZJ  CAI   CAG  CAH   120.36  3.000
 OZJ  HAI   CAI  CAQ   120.29  3.000
 OZJ  HAI   CAI  CAG   118.94  3.000
 OZJ  CAQ   CAI  CAG   120.75  3.000
 OZJ  CAS   CAQ  CAI   120.94  3.000
 OZJ  CAS   CAQ  CAJ   120.45  3.000
 OZJ  CAI   CAQ  CAJ   118.61  3.000
 OZJ  CAR   CAS  NAM   107.75  3.000
 OZJ  CAR   CAS  CAQ   130.31  3.000
 OZJ  NAM   CAS  CAQ   121.92  3.000
 OZJ  HAM   NAM  C4    124.19  3.000
 OZJ  HAM   NAM  CAS   124.93  3.000
 OZJ  C4    NAM  CAS   110.66  3.000
 OZJ  C5    C4   N3    126.71  3.000
 OZJ  C5    C4   NAM   107.65  3.000
 OZJ  N3    C4   NAM   125.64  3.000
 OZJ  C2    N3   C4    112.66  3.000
 OZJ  N1    C2   NAB   115.91  3.000
 OZJ  N1    C2   N3    126.95  3.000
 OZJ  NAB   C2   N3    117.12  3.000
 OZJ  HAB2  NAB  HAB1  116.54  3.000
 OZJ  HAB2  NAB  C2    118.24  3.000
 OZJ  HAB1  NAB  C2    118.25  3.000
 OZJ  C6    N1   C2    119.29  3.000
 OZJ  C5    C6   NAC   122.63  3.000
 OZJ  C5    C6   N1    119.17  3.000
 OZJ  NAC   C6   N1    118.19  3.000
 OZJ  HAC2  NAC  HAC1  117.11  3.000
 OZJ  HAC2  NAC  C6    121.98  3.000
 OZJ  HAC1  NAC  C6    119.19  3.000
 OZJ  CAR   C5   C6    138.02  3.000
 OZJ  CAR   C5   C4    106.77  3.000
 OZJ  C6    C5   C4    115.21  3.000
 OZJ  CAE   CAR  C5    126.51  3.000
 OZJ  CAE   CAR  CAS   126.19  3.000
 OZJ  C5    CAR  CAS   107.17  3.000
 OZJ  NAA   CAE  CAR   180.00  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
 OZJ  CONST_01  CAI   CAQ  CAJ  CAP    0.00   0.0  0
 OZJ  CONST_02  CAS   CAQ  CAJ  CAP  180.00   0.0  0
 OZJ  CONST_03  CAI   CAG  CAH  CAP    0.00   0.0  0
 OZJ  CONST_04  CAG   CAH  CAP  CAJ    0.00   0.0  0
 OZJ  CONST_05  CAG   CAI  CAQ  CAJ    0.00   0.0  0
 OZJ  CONST_08  CAQ   CAJ  CAP  CAH    0.00   0.0  0
 OZJ  CONST_09  CAQ   CAI  CAG  CAH    0.00   0.0  0
 OZJ  CONST_10  CAS   CAQ  CAI  CAG  180.00   0.0  0
 OZJ  CONST_13  C4    NAM  CAS  CAQ  180.00   0.0  0
 OZJ  CONST_14  C5    CAR  CAS  CAQ  180.00   0.0  0
 OZJ  CONST_15  N3    C4   NAM  CAS  180.00   0.0  0
 OZJ  CONST_16  C5    C4   NAM  CAS    0.00   0.0  0
 OZJ  CONST_17  C4    C5   CAR  CAS    0.00   0.0  0
 OZJ  CONST_18  C6    C5   CAR  CAS  180.00   0.0  0
 OZJ  CONST_19  C5    CAR  CAS  NAM    0.00   0.0  0
 OZJ  CONST_20  C2    N3   C4   NAM  180.00   0.0  0
 OZJ  CONST_21  C6    C5   C4   NAM  180.00   0.0  0
 OZJ  CONST_22  CAR   C5   C4   NAM    0.00   0.0  0
 OZJ  CONST_23  CAR   CAS  NAM  C4     0.00   0.0  0
 OZJ  CONST_24  N1    C2   N3   C4     0.00   0.0  0
 OZJ  CONST_25  N1    C6   C5   C4     0.00   0.0  0
 OZJ  CONST_26  C6    C5   C4   N3     0.00   0.0  0
 OZJ  CONST_27  CAR   C5   C4   N3   180.00   0.0  0
 OZJ  CONST_28  C6    N1   C2   N3     0.00   0.0  0
 OZJ  CONST_29  C5    C4   N3   C2     0.00   0.0  0
 OZJ  CONST_30  C5    C6   N1   C2     0.00   0.0  0
 OZJ  CONST_31  CAR   C5   C6   N1   180.00   0.0  0
 OZJ  CONST_32  CAQ   CAJ  CAP  CAF  180.00   0.0  0
 OZJ  CONST_33  CAG   CAH  CAP  CAF  180.00   0.0  0
 OZJ  CONST_34  CAE   CAR  CAS  CAQ    0.00   0.0  0
 OZJ  CONST_35  CAE   CAR  CAS  NAM  180.00   0.0  0
 OZJ  CONST_36  NAB   C2   N3   C4   180.00   0.0  0
 OZJ  CONST_37  NAC   C6   C5   C4   180.00   0.0  0
 OZJ  CONST_38  CAE   CAR  C5   C4   180.00   0.0  0
 OZJ  CONST_39  NAC   C6   N1   C2   180.00   0.0  0
 OZJ  CONST_40  C6    N1   C2   NAB  180.00   0.0  0
 OZJ  CONST_41  CAE   CAR  C5   C6     0.00   0.0  0
 OZJ  CONST_42  CAR   C5   C6   NAC    0.00   0.0  0
 OZJ  CONST_43  HAG   CAG  CAH  CAP  180.00   0.0  0
 OZJ  CONST_44  HAH   CAH  CAP  CAJ  180.00   0.0  0
 OZJ  CONST_45  HAI   CAI  CAQ  CAJ  180.00   0.0  0
 OZJ  CONST_46  HAJ   CAJ  CAP  CAH  180.00   0.0  0
 OZJ  CONST_47  HAM   NAM  CAS  CAQ    0.00   0.0  0
 OZJ  CONST_49  HAB2  NAB  C2   N3   180.00   0.0  0
 OZJ  CONST_50  HAC1  NAC  C6   N1     0.00   0.0  0
 OZJ  CONST_51  HAC2  NAC  C6   N1   180.00   0.0  0
 OZJ  Var_01    CAJ   CAP  CAF  OAD  179.61  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
 OZJ  plan-1  CAF   0.020
 OZJ  plan-1  CAP   0.020
 OZJ  plan-1  CAJ   0.020
 OZJ  plan-1  CAH   0.020
 OZJ  plan-1  CAG   0.020
 OZJ  plan-1  CAI   0.020
 OZJ  plan-1  CAQ   0.020
 OZJ  plan-1  CAS   0.020
 OZJ  plan-1  HAJ   0.020
 OZJ  plan-1  HAH   0.020
 OZJ  plan-1  HAG   0.020
 OZJ  plan-1  HAI   0.020
 OZJ  plan-2  CAQ   0.020
 OZJ  plan-2  CAS   0.020
 OZJ  plan-2  NAM   0.020
 OZJ  plan-2  C4    0.020
 OZJ  plan-2  N3    0.020
 OZJ  plan-2  C2    0.020
 OZJ  plan-2  NAB   0.020
 OZJ  plan-2  N1    0.020
 OZJ  plan-2  C6    0.020
 OZJ  plan-2  NAC   0.020
 OZJ  plan-2  C5    0.020
 OZJ  plan-2  CAR   0.020
 OZJ  plan-2  CAE   0.020
 OZJ  plan-2  NAA   0.020
 OZJ  plan-2  HAM   0.020
 OZJ  plan-3  C2    0.020
 OZJ  plan-3  NAB   0.020
 OZJ  plan-3  HAB1  0.020
 OZJ  plan-3  HAB2  0.020
 OZJ  plan-4  C6    0.020
 OZJ  plan-4  NAC   0.020
 OZJ  plan-4  HAC1  0.020
 OZJ  plan-4  HAC2  0.020
 OZJ  plan-5  OAD   0.020
 OZJ  plan-5  CAF   0.020
 OZJ  plan-5  CAP   0.020
 OZJ  plan-5  HAF   0.020

