# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 04:21:22 2020
#   Inital geometry file: a 99 line input string
#   Ligand name: 2,4-diamino-6-[(E)-2-(4-methylphenyl)ethenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(cc1)/C=C/c2[nH]c3nc(N)nc(N)c3c2C#N
#
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
 IZ9  IZ9  2,4-diamino-6-[(E)-2-(4-methylphenyl)ethenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile  ligand  36  22  .  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_IZ9
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
 IZ9  NAB   N  NS    0  -0.255   1.0572  -3.6815  -0.0250
 IZ9  CAE   C  CSP   0  -0.084   1.2304  -2.5388  -0.0216
 IZ9  CAS   C  CR5   0  -0.122   1.4663  -1.1529  -0.0163
 IZ9  C5    C  CR56  0  -0.063   2.7298  -0.4828  -0.0072
 IZ9  C6    C  CR6   0   0.449   4.1001  -0.8203  -0.0042
 IZ9  NAD   N  NH2   0  -0.832   4.5306  -2.0875   0.0000
 IZ9  N1    N  N     0  -0.515   5.0078   0.1492   0.0142
 IZ9  C2    C  CR6   0   0.539   4.6005   1.4275   0.0297
 IZ9  NAC   N  NH2   0  -0.824   5.5758   2.3588   0.0923
 IZ9  N3    N  N     0  -0.512   3.3418   1.8676   0.0188
 IZ9  C4    C  CR56  0   0.486   2.4551   0.8835   0.0022
 IZ9  NAN   N  NR15  0  -0.763   1.1029   1.0375  -0.0044
 IZ9  CAT   C  CR5   0   0.447   0.4787  -0.1795  -0.0138
 IZ9  CAG   C  C1    0  -0.315  -0.9435  -0.3743  -0.0159
 IZ9  CAF   C  C1    0  -0.277  -1.8601   0.6081  -0.0140
 IZ9  CAQ   C  CR6   0   0.141  -3.3064   0.4378  -0.0098
 IZ9  CAJ   C  CR16  0  -0.294  -4.1171   1.5748   0.0041
 IZ9  CAH   C  CR16  0  -0.288  -5.4997   1.4707   0.0162
 IZ9  CAO   C  CR6   0   0.084  -6.1255   0.2280   0.0125
 IZ9  CAA   C  CH3   0  -0.723  -7.6195   0.1045   0.0077
 IZ9  CAI   C  CR16  0  -0.267  -5.3154  -0.9106  -0.0013
 IZ9  CAK   C  CR16  0  -0.315  -3.9375  -0.8129  -0.0129
 IZ9  HAD1  H  HNH2  0   0.410   3.9068  -2.8623  -0.1405
 IZ9  HAD2  H  HNH2  0   0.402   5.5164  -2.2709  -0.0808
 IZ9  HAC1  H  HNH2  0   0.392   6.5217   2.0792  -0.0987
 IZ9  HAC2  H  HNH2  0   0.393   5.3380   3.3176  -0.0921
 IZ9  HAN   H  HNR5  0   0.424   0.6410   1.9340   0.0049
 IZ9  HAG   H  H     0   0.272  -1.2557  -1.4123  -0.0161
 IZ9  HAF   H  H     0   0.251  -1.5317   1.6432  -0.0140
 IZ9  HAJ   H  HCR6  0   0.254  -3.6588   2.5571   0.0091
 IZ9  HAK   H  HCR6  0   0.255  -3.3513  -1.7236  -0.0218
 IZ9  HAH   H  HCR6  0   0.252  -6.1010   2.3720   0.0316
 IZ9  HAA1  H  HCH3  0   0.251  -7.9841  -0.1964  -0.9765
 IZ9  HAA2  H  HCH3  0   0.247  -7.9586  -0.6504   0.7176
 IZ9  HAA3  H  HCH3  0   0.245  -8.1003   1.0481   0.2621
 IZ9  HAI   H  HCR6  0   0.252  -5.7749  -1.8923  -0.0007

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
 IZ9  NAB  CAE   triple    1.156  0.020  1.156
 IZ9  CAE  CAS   single    1.406  0.020  1.406
 IZ9  CAS  C5    aromatic  1.430  0.020  1.430
 IZ9  CAS  CAT   aromatic  1.387  0.020  1.387
 IZ9  C5   C6    aromatic  1.411  0.020  1.411
 IZ9  C5   C4    aromatic  1.394  0.020  1.394
 IZ9  C6   NAD   single    1.338  0.020  1.338
 IZ9  C6   N1    aromatic  1.328  0.020  1.328
 IZ9  N1   C2    aromatic  1.342  0.020  1.342
 IZ9  C2   NAC   single    1.350  0.020  1.350
 IZ9  C2   N3    aromatic  1.334  0.020  1.334
 IZ9  N3   C4    aromatic  1.325  0.020  1.325
 IZ9  C4   NAN   aromatic  1.361  0.020  1.361
 IZ9  NAN  CAT   aromatic  1.368  0.020  1.368
 IZ9  CAT  CAG   single    1.435  0.020  1.435
 IZ9  CAG  CAF   double    1.344  0.020  1.344
 IZ9  CAF  CAQ   single    1.456  0.020  1.456
 IZ9  CAQ  CAJ   aromatic  1.397  0.020  1.397
 IZ9  CAQ  CAK   aromatic  1.401  0.020  1.401
 IZ9  CAJ  CAH   aromatic  1.387  0.020  1.387
 IZ9  CAH  CAO   aromatic  1.391  0.020  1.391
 IZ9  CAO  CAA   single    1.499  0.020  1.499
 IZ9  CAO  CAI   aromatic  1.397  0.020  1.397
 IZ9  CAI  CAK   aromatic  1.381  0.020  1.381
 IZ9  NAD  HAD1  single    0.860  0.020  1.020
 IZ9  NAD  HAD2  single    0.860  0.020  1.020
 IZ9  NAC  HAC1  single    0.890  0.020  1.040
 IZ9  NAC  HAC2  single    0.890  0.020  1.040
 IZ9  NAN  HAN   single    0.860  0.020  1.020
 IZ9  CAG  HAG   single    0.930  0.020  1.080
 IZ9  CAF  HAF   single    0.930  0.020  1.080
 IZ9  CAJ  HAJ   single    0.930  0.020  1.080
 IZ9  CAK  HAK   single    0.930  0.020  1.080
 IZ9  CAH  HAH   single    0.930  0.020  1.080
 IZ9  CAA  HAA1  single    0.970  0.020  1.090
 IZ9  CAA  HAA2  single    0.970  0.020  1.090
 IZ9  CAA  HAA3  single    0.970  0.020  1.090
 IZ9  CAI  HAI   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
 IZ9  CAS   CAE  NAB   180.00  3.000
 IZ9  CAT   CAS  C5    107.47  3.000
 IZ9  CAT   CAS  CAE   124.93  3.000
 IZ9  C5    CAS  CAE   127.60  3.000
 IZ9  C4    C5   C6    115.20  3.000
 IZ9  C4    C5   CAS   106.57  3.000
 IZ9  C6    C5   CAS   138.22  3.000
 IZ9  N1    C6   NAD   118.12  3.000
 IZ9  N1    C6   C5    119.27  3.000
 IZ9  NAD   C6   C5    122.60  3.000
 IZ9  HAD2  NAD  HAD1  117.17  3.000
 IZ9  HAD2  NAD  C6    119.18  3.000
 IZ9  HAD1  NAD  C6    122.01  3.000
 IZ9  C2    N1   C6    119.22  3.000
 IZ9  N3    C2   NAC   117.04  3.000
 IZ9  N3    C2   N1    126.93  3.000
 IZ9  NAC   C2   N1    116.01  3.000
 IZ9  HAC2  NAC  HAC1  116.96  3.000
 IZ9  HAC2  NAC  C2    118.61  3.000
 IZ9  HAC1  NAC  C2    118.64  3.000
 IZ9  C4    N3   C2    112.75  3.000
 IZ9  NAN   C4   N3    125.53  3.000
 IZ9  NAN   C4   C5    107.86  3.000
 IZ9  N3    C4   C5    126.61  3.000
 IZ9  HAN   NAN  CAT   125.59  3.000
 IZ9  HAN   NAN  C4    123.75  3.000
 IZ9  CAT   NAN  C4    110.66  3.000
 IZ9  CAG   CAT  NAN   124.96  3.000
 IZ9  CAG   CAT  CAS   127.61  3.000
 IZ9  NAN   CAT  CAS   107.43  3.000
 IZ9  HAG   CAG  CAF   120.24  3.000
 IZ9  HAG   CAG  CAT   114.54  3.000
 IZ9  CAF   CAG  CAT   125.22  3.000
 IZ9  HAF   CAF  CAQ   114.31  3.000
 IZ9  HAF   CAF  CAG   119.39  3.000
 IZ9  CAQ   CAF  CAG   126.30  3.000
 IZ9  CAK   CAQ  CAJ   117.73  3.000
 IZ9  CAK   CAQ  CAF   123.49  3.000
 IZ9  CAJ   CAQ  CAF   118.77  3.000
 IZ9  HAJ   CAJ  CAH   119.32  3.000
 IZ9  HAJ   CAJ  CAQ   119.50  3.000
 IZ9  CAH   CAJ  CAQ   121.18  3.000
 IZ9  HAH   CAH  CAO   119.56  3.000
 IZ9  HAH   CAH  CAJ   119.40  3.000
 IZ9  CAO   CAH  CAJ   121.03  3.000
 IZ9  CAI   CAO  CAA   120.70  3.000
 IZ9  CAI   CAO  CAH   117.84  3.000
 IZ9  CAA   CAO  CAH   121.46  3.000
 IZ9  HAA3  CAA  HAA2  108.09  3.000
 IZ9  HAA3  CAA  HAA1  107.57  3.000
 IZ9  HAA2  CAA  HAA1  106.99  3.000
 IZ9  HAA3  CAA  CAO   111.58  3.000
 IZ9  HAA2  CAA  CAO   111.40  3.000
 IZ9  HAA1  CAA  CAO   111.00  3.000
 IZ9  HAI   CAI  CAK   119.14  3.000
 IZ9  HAI   CAI  CAO   119.48  3.000
 IZ9  CAK   CAI  CAO   121.38  3.000
 IZ9  HAK   CAK  CAI   118.71  3.000
 IZ9  HAK   CAK  CAQ   120.46  3.000
 IZ9  CAI   CAK  CAQ   120.83  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
 IZ9  CONST_01  N1    C6   C5   CAS   180.00   0.0  0
 IZ9  CONST_02  N3    C4   C5   CAS   180.00   0.0  0
 IZ9  CONST_03  NAN   C4   C5   CAS     0.00   0.0  0
 IZ9  CONST_04  C4    NAN  CAT  CAS     0.00   0.0  0
 IZ9  CONST_05  NAN   CAT  CAS  C5      0.00   0.0  0
 IZ9  CONST_06  C2    N1   C6   C5      0.00   0.0  0
 IZ9  CONST_07  C2    N3   C4   C5      0.00   0.0  0
 IZ9  CONST_08  CAT   NAN  C4   C5      0.00   0.0  0
 IZ9  CONST_09  CAT   CAS  C5   C6    180.00   0.0  0
 IZ9  CONST_10  N3    C4   C5   C6      0.00   0.0  0
 IZ9  CONST_11  NAN   C4   C5   C6    180.00   0.0  0
 IZ9  CONST_12  N3    C2   N1   C6      0.00   0.0  0
 IZ9  CONST_13  C4    C5   C6   N1      0.00   0.0  0
 IZ9  CONST_14  C4    N3   C2   N1      0.00   0.0  0
 IZ9  CONST_15  NAN   C4   N3   C2    180.00   0.0  0
 IZ9  CONST_16  CAT   NAN  C4   N3    180.00   0.0  0
 IZ9  CONST_17  CAT   CAS  C5   C4      0.00   0.0  0
 IZ9  CONST_18  CAO   CAH  CAJ  CAQ     0.00   0.0  0
 IZ9  CONST_19  CAO   CAI  CAK  CAQ     0.00   0.0  0
 IZ9  CONST_20  CAI   CAK  CAQ  CAJ     0.00   0.0  0
 IZ9  CONST_21  CAI   CAO  CAH  CAJ     0.00   0.0  0
 IZ9  CONST_22  CAK   CAQ  CAJ  CAH     0.00   0.0  0
 IZ9  CONST_23  CAK   CAI  CAO  CAH     0.00   0.0  0
 IZ9  CONST_24  C6    C5   CAS  CAE     0.00   0.0  0
 IZ9  CONST_25  C4    C5   CAS  CAE   180.00   0.0  0
 IZ9  CONST_26  NAN   CAT  CAS  CAE   180.00   0.0  0
 IZ9  CONST_27  NAD   C6   C5   CAS     0.00   0.0  0
 IZ9  CONST_28  CAG   CAT  CAS  C5    180.00   0.0  0
 IZ9  CONST_29  NAC   C2   N1   C6    180.00   0.0  0
 IZ9  CONST_30  C4    C5   C6   NAD   180.00   0.0  0
 IZ9  CONST_31  C2    N1   C6   NAD   180.00   0.0  0
 IZ9  CONST_32  C4    N3   C2   NAC   180.00   0.0  0
 IZ9  CONST_33  CAG   CAT  NAN  C4    180.00   0.0  0
 IZ9  CONST_34  CAH   CAJ  CAQ  CAF   180.00   0.0  0
 IZ9  CONST_35  CAI   CAK  CAQ  CAF   180.00   0.0  0
 IZ9  CONST_36  CAA   CAO  CAH  CAJ   180.00   0.0  0
 IZ9  CONST_37  CAK   CAI  CAO  CAA   180.00   0.0  0
 IZ9  CONST_38  HAN   NAN  CAT  CAS   180.00   0.0  0
 IZ9  CONST_39  HAH   CAH  CAJ  CAQ   180.00   0.0  0
 IZ9  CONST_40  HAI   CAI  CAK  CAQ   180.00   0.0  0
 IZ9  CONST_41  HAK   CAK  CAQ  CAJ   180.00   0.0  0
 IZ9  CONST_42  HAJ   CAJ  CAH  CAO   180.00   0.0  0
 IZ9  CONST_43  HAD1  NAD  C6   C5      0.00   0.0  0
 IZ9  CONST_44  HAD2  NAD  C6   C5    180.00   0.0  0
 IZ9  CONST_45  HAC1  NAC  C2   N1      0.00   0.0  0
 IZ9  CONST_46  HAC2  NAC  C2   N1    180.00   0.0  0
 IZ9  Var_01    CAQ   CAF  CAG  CAT  -179.69   0.0  2
 IZ9  Var_02    CAF   CAG  CAT  CAS  -179.96  30.0  2
 IZ9  Var_03    CAJ   CAQ  CAF  CAG   179.42  30.0  2
 IZ9  Var_04    HAA1  CAA  CAO  CAH   105.42  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
 IZ9  plan-1  CAF   0.020
 IZ9  plan-1  CAQ   0.020
 IZ9  plan-1  CAJ   0.020
 IZ9  plan-1  CAH   0.020
 IZ9  plan-1  CAO   0.020
 IZ9  plan-1  CAA   0.020
 IZ9  plan-1  CAI   0.020
 IZ9  plan-1  CAK   0.020
 IZ9  plan-1  HAJ   0.020
 IZ9  plan-1  HAK   0.020
 IZ9  plan-1  HAH   0.020
 IZ9  plan-1  HAI   0.020
 IZ9  plan-2  NAB   0.020
 IZ9  plan-2  CAE   0.020
 IZ9  plan-2  CAS   0.020
 IZ9  plan-2  C5    0.020
 IZ9  plan-2  C6    0.020
 IZ9  plan-2  NAD   0.020
 IZ9  plan-2  N1    0.020
 IZ9  plan-2  C2    0.020
 IZ9  plan-2  NAC   0.020
 IZ9  plan-2  N3    0.020
 IZ9  plan-2  C4    0.020
 IZ9  plan-2  NAN   0.020
 IZ9  plan-2  CAT   0.020
 IZ9  plan-2  CAG   0.020
 IZ9  plan-2  HAN   0.020
 IZ9  plan-3  C6    0.020
 IZ9  plan-3  NAD   0.020
 IZ9  plan-3  HAD1  0.020
 IZ9  plan-3  HAD2  0.020
 IZ9  plan-4  C2    0.020
 IZ9  plan-4  NAC   0.020
 IZ9  plan-4  HAC1  0.020
 IZ9  plan-4  HAC2  0.020
 IZ9  plan-5  CAT   0.020
 IZ9  plan-5  CAG   0.020
 IZ9  plan-5  CAF   0.020
 IZ9  plan-5  CAQ   0.020
 IZ9  plan-5  HAG   0.020
 IZ9  plan-5  HAF   0.020

