# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 00:47:04 2020
#   Inital geometry file: a 106 line input string
#   Ligand name: N~4~-cyclohexyl-5-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1nc2[nH]cc(c3ccc(F)cc3)c2c(NC4CCCCC4)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
 UEN  UEN  N~4~-cyclohexyl-5-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine  ligand  44  24  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_UEN
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
 UEN  CAJ   C  CH2   0  -0.440   2.7492   3.6766  -1.1648
 UEN  CAK   C  CH2   0  -0.446   0.6737   3.0020   0.8091
 UEN  CAX   C  CH1   0  -0.048   1.5001   1.9139   0.1304
 UEN  CAI   C  CH2   0  -0.437   1.4538   4.3095   0.8985
 UEN  CAH   C  CH2   0  -0.431   1.9368   4.7664  -0.4738
 UEN  CAL   C  CH2   0  -0.429   1.9713   2.3669  -1.2514
 UEN  NAO   N  NH1   0  -0.678   0.7299   0.6879   0.0756
 UEN  C5    C  CR56  0  -0.140   0.4336  -1.7073   0.0332
 UEN  C4    C  CR56  0   0.494   1.1406  -2.9125  -0.0180
 UEN  C6    C  CR6   0   0.466   1.2486  -0.5499   0.0926
 UEN  N1    N  N     0  -0.532   2.5688  -0.6818   0.1740
 UEN  CAT   C  CR5   0  -0.010  -0.9653  -2.0279  -0.0633
 UEN  C2    C  CR6   0   0.510   3.1070  -1.9101   0.1632
 UEN  NAA   N  NH2   0  -0.827   4.4658  -1.9582   0.2251
 UEN  N3    N  N     0  -0.516   2.4642  -3.0644   0.0483
 UEN  CAG   C  CR15  0  -0.071  -1.0295  -3.3878  -0.1822
 UEN  CAD   C  CR16  0  -0.389  -3.3270   0.6678   1.1073
 UEN  CAQ   C  CR6   0   0.512  -4.3250   0.5518   0.1596
 UEN  CAF   C  CR16  0  -0.335  -2.2334  -0.1816   1.0269
 UEN  CAC   C  CR16  0  -0.396  -4.2622  -0.3809  -0.8573
 UEN  CAE   C  CR16  0  -0.292  -3.1540  -1.2116  -0.9311
 UEN  CAS   C  CR6   0  -0.001  -2.1215  -1.1280   0.0049
 UEN  NAP   N  NR15  0  -0.669   0.2391  -3.9130  -0.1536
 UEN  HAK1  H  HCH2  0   0.215  -0.2484   3.1708   0.2392
 UEN  HAK2  H  HCH2  0   0.239   0.3720   2.6662   1.8045
 UEN  HAI1  H  HCH2  0   0.233   0.8301   5.0790   1.3590
 UEN  HAI2  H  HCH2  0   0.214   2.3139   4.1732   1.5626
 UEN  HAX   H  HCH1  0   0.234   2.3810   1.7144   0.7466
 UEN  HAH1  H  HCH2  0   0.229   2.5319   5.6779  -0.3795
 UEN  HAH2  H  HCH2  0   0.211   1.0710   5.0248  -1.0937
 UEN  HAJ1  H  HCH2  0   0.231   3.0457   4.0005  -2.1651
 UEN  HAJ2  H  HCH2  0   0.212   3.6778   3.5081  -0.6083
 UEN  HAL1  H  HCH2  0   0.210   1.0996   2.4950  -1.9031
 UEN  HAL2  H  HCH2  0   0.235   2.5888   1.5854  -1.7006
 UEN  HAO   H  HNH1  0   0.396  -0.2584   0.7777  -0.0969
 UEN  HAA1  H  HNH2  0   0.383   4.9353  -1.1396   0.5729
 UEN  HAA2  H  HNH2  0   0.383   4.8810  -2.8356   0.4889
 UEN  HAG   H  HCR5  0   0.286  -1.8914  -4.0312  -0.2517
 UEN  HAF   H  HCR6  0   0.275  -1.4664  -0.1173   1.7890
 UEN  HAC   H  HCR6  0   0.281  -5.0575  -0.4519  -1.5876
 UEN  HAD   H  HCR6  0   0.282  -3.4036   1.3984   1.9016
 UEN  HAP   H  HNR5  0   0.408   0.4639  -4.8933  -0.2027
 UEN  HAE   H  HCR6  0   0.260  -3.0865  -1.9294  -1.7384
 UEN  FAB   F  F     0  -0.315  -5.3887   1.3690   0.2301

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
 UEN  CAK  CAI   single    1.525  0.020  1.525
 UEN  CAK  CAX   single    1.526  0.020  1.526
 UEN  CAI  CAH   single    1.525  0.020  1.525
 UEN  CAH  CAJ   single    1.525  0.020  1.525
 UEN  CAJ  CAL   single    1.526  0.020  1.526
 UEN  CAL  CAX   single    1.529  0.020  1.529
 UEN  CAX  NAO   single    1.449  0.020  1.449
 UEN  NAO  C6    single    1.342  0.020  1.342
 UEN  C6   C5    aromatic  1.417  0.020  1.417
 UEN  C6   N1    aromatic  1.329  0.020  1.329
 UEN  C5   C4    aromatic  1.398  0.020  1.398
 UEN  C5   CAT   aromatic  1.438  0.020  1.438
 UEN  N1   C2    aromatic  1.341  0.020  1.341
 UEN  C2   NAA   single    1.361  0.020  1.361
 UEN  C2   N3    aromatic  1.326  0.020  1.326
 UEN  N3   C4    aromatic  1.334  0.020  1.334
 UEN  C4   NAP   aromatic  1.354  0.020  1.354
 UEN  NAP  CAG   aromatic  1.373  0.020  1.373
 UEN  CAG  CAT   aromatic  1.367  0.020  1.367
 UEN  CAT  CAS   single    1.467  0.020  1.467
 UEN  CAS  CAE   aromatic  1.396  0.020  1.396
 UEN  CAS  CAF   aromatic  1.397  0.020  1.397
 UEN  CAE  CAC   aromatic  1.387  0.020  1.387
 UEN  CAC  CAQ   aromatic  1.381  0.020  1.381
 UEN  CAQ  FAB   single    1.343  0.020  1.343
 UEN  CAQ  CAD   aromatic  1.381  0.020  1.381
 UEN  CAD  CAF   aromatic  1.387  0.020  1.387
 UEN  CAK  HAK1  single    0.970  0.020  1.090
 UEN  CAK  HAK2  single    0.970  0.020  1.090
 UEN  CAI  HAI1  single    0.970  0.020  1.090
 UEN  CAI  HAI2  single    0.970  0.020  1.090
 UEN  CAX  HAX   single    0.970  0.020  1.090
 UEN  CAH  HAH1  single    0.970  0.020  1.090
 UEN  CAH  HAH2  single    0.970  0.020  1.090
 UEN  CAJ  HAJ1  single    0.970  0.020  1.090
 UEN  CAJ  HAJ2  single    0.970  0.020  1.090
 UEN  CAL  HAL1  single    0.970  0.020  1.090
 UEN  CAL  HAL2  single    0.970  0.020  1.090
 UEN  NAO  HAO   single    0.860  0.020  1.020
 UEN  NAA  HAA1  single    0.890  0.020  1.040
 UEN  NAA  HAA2  single    0.890  0.020  1.040
 UEN  CAG  HAG   single    0.930  0.020  1.080
 UEN  CAE  HAE   single    0.930  0.020  1.080
 UEN  CAF  HAF   single    0.930  0.020  1.080
 UEN  CAC  HAC   single    0.930  0.020  1.080
 UEN  CAD  HAD   single    0.930  0.020  1.080
 UEN  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
 UEN  HAJ2  CAJ  HAJ1  106.30  3.000
 UEN  HAJ2  CAJ  CAL   109.20  3.000
 UEN  HAJ1  CAJ  CAL   109.93  3.000
 UEN  HAJ2  CAJ  CAH   109.35  3.000
 UEN  HAJ1  CAJ  CAH   110.34  3.000
 UEN  CAL   CAJ  CAH   111.57  3.000
 UEN  HAK2  CAK  HAK1  106.76  3.000
 UEN  HAK2  CAK  CAI   110.56  3.000
 UEN  HAK1  CAK  CAI   109.17  3.000
 UEN  HAK2  CAK  CAX   109.61  3.000
 UEN  HAK1  CAK  CAX   109.51  3.000
 UEN  CAI   CAK  CAX   111.13  3.000
 UEN  HAX   CAX  NAO   107.17  3.000
 UEN  HAX   CAX  CAL   108.37  3.000
 UEN  NAO   CAX  CAL   112.36  3.000
 UEN  HAX   CAX  CAK   108.41  3.000
 UEN  NAO   CAX  CAK   109.41  3.000
 UEN  CAL   CAX  CAK   110.97  3.000
 UEN  HAI2  CAI  HAI1  106.28  3.000
 UEN  HAI2  CAI  CAH   109.53  3.000
 UEN  HAI1  CAI  CAH   110.44  3.000
 UEN  HAI2  CAI  CAK   109.30  3.000
 UEN  HAI1  CAI  CAK   109.67  3.000
 UEN  CAH   CAI  CAK   111.48  3.000
 UEN  HAH2  CAH  HAH1  106.41  3.000
 UEN  HAH2  CAH  CAI   109.24  3.000
 UEN  HAH1  CAH  CAI   110.17  3.000
 UEN  HAH2  CAH  CAJ   109.46  3.000
 UEN  HAH1  CAH  CAJ   110.19  3.000
 UEN  CAI   CAH  CAJ   111.25  3.000
 UEN  HAL2  CAL  HAL1  106.78  3.000
 UEN  HAL2  CAL  CAX   109.51  3.000
 UEN  HAL1  CAL  CAX   109.09  3.000
 UEN  HAL2  CAL  CAJ   110.44  3.000
 UEN  HAL1  CAL  CAJ   109.81  3.000
 UEN  CAX   CAL  CAJ   111.11  3.000
 UEN  HAO   NAO  C6    117.62  3.000
 UEN  HAO   NAO  CAX   116.91  3.000
 UEN  C6    NAO  CAX   125.06  3.000
 UEN  CAT   C5   C6    138.11  3.000
 UEN  CAT   C5   C4    107.28  3.000
 UEN  C6    C5   C4    114.51  3.000
 UEN  NAP   C4   N3    125.57  3.000
 UEN  NAP   C4   C5    107.70  3.000
 UEN  N3    C4   C5    126.73  3.000
 UEN  N1    C6   C5    119.53  3.000
 UEN  N1    C6   NAO   118.43  3.000
 UEN  C5    C6   NAO   122.04  3.000
 UEN  C2    N1   C6    119.27  3.000
 UEN  CAS   CAT  CAG   125.28  3.000
 UEN  CAS   CAT  C5    128.81  3.000
 UEN  CAG   CAT  C5    105.87  3.000
 UEN  N3    C2   NAA   117.20  3.000
 UEN  N3    C2   N1    127.11  3.000
 UEN  NAA   C2   N1    115.63  3.000
 UEN  HAA2  NAA  HAA1  115.25  3.000
 UEN  HAA2  NAA  C2    117.05  3.000
 UEN  HAA1  NAA  C2    116.94  3.000
 UEN  C2    N3   C4    112.72  3.000
 UEN  HAG   CAG  NAP   120.79  3.000
 UEN  HAG   CAG  CAT   129.58  3.000
 UEN  NAP   CAG  CAT   109.59  3.000
 UEN  HAD   CAD  CAF   120.79  3.000
 UEN  HAD   CAD  CAQ   120.62  3.000
 UEN  CAF   CAD  CAQ   118.59  3.000
 UEN  CAC   CAQ  FAB   119.04  3.000
 UEN  FAB   CAQ  CAD   119.02  3.000
 UEN  CAC   CAQ  CAD   121.94  3.000
 UEN  HAF   CAF  CAS   119.87  3.000
 UEN  HAF   CAF  CAD   118.76  3.000
 UEN  CAS   CAF  CAD   121.35  3.000
 UEN  HAC   CAC  CAE   120.80  3.000
 UEN  HAC   CAC  CAQ   120.52  3.000
 UEN  CAE   CAC  CAQ   118.68  3.000
 UEN  HAE   CAE  CAS   119.58  3.000
 UEN  HAE   CAE  CAC   119.12  3.000
 UEN  CAS   CAE  CAC   121.29  3.000
 UEN  CAE   CAS  CAF   118.15  3.000
 UEN  CAF   CAS  CAT   120.84  3.000
 UEN  CAE   CAS  CAT   121.00  3.000
 UEN  HAP   NAP  CAG   125.27  3.000
 UEN  HAP   NAP  C4    125.16  3.000
 UEN  CAG   NAP  C4    109.55  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
 UEN  CONST_01  C2   N1   C6   C5     0.00   0.0  0
 UEN  CONST_02  C2   N3   C4   C5     0.00   0.0  0
 UEN  CONST_03  CAG  NAP  C4   C5     0.00   0.0  0
 UEN  CONST_04  NAP  CAG  CAT  C5     0.00   0.0  0
 UEN  CONST_07  N1   C6   C5   C4     0.00   0.0  0
 UEN  CONST_08  CAG  CAT  C5   C4     0.00   0.0  0
 UEN  CONST_09  CAS  CAT  C5   C4   180.00   0.0  0
 UEN  CONST_10  N1   C2   N3   C4     0.00   0.0  0
 UEN  CONST_11  CAT  CAG  NAP  C4     0.00   0.0  0
 UEN  CONST_12  N3   C4   C5   C6     0.00   0.0  0
 UEN  CONST_13  NAP  C4   C5   C6   180.00   0.0  0
 UEN  CONST_14  CAG  CAT  C5   C6   180.00   0.0  0
 UEN  CONST_15  CAS  CAT  C5   C6     0.00   0.0  0
 UEN  CONST_16  N3   C2   N1   C6     0.00   0.0  0
 UEN  CONST_17  CAT  C5   C6   N1   180.00   0.0  0
 UEN  CONST_18  N3   C4   C5   CAT  180.00   0.0  0
 UEN  CONST_19  NAP  C4   C5   CAT    0.00   0.0  0
 UEN  CONST_20  CAC  CAE  CAS  CAT  180.00   0.0  0
 UEN  CONST_21  CAD  CAF  CAS  CAT  180.00   0.0  0
 UEN  CONST_22  NAP  C4   N3   C2   180.00   0.0  0
 UEN  CONST_23  CAG  NAP  C4   N3   180.00   0.0  0
 UEN  CONST_26  CAE  CAC  CAQ  CAD    0.00   0.0  0
 UEN  CONST_27  CAE  CAS  CAF  CAD    0.00   0.0  0
 UEN  CONST_28  CAS  CAE  CAC  CAQ    0.00   0.0  0
 UEN  CONST_29  CAS  CAF  CAD  CAQ    0.00   0.0  0
 UEN  CONST_30  CAC  CAE  CAS  CAF    0.00   0.0  0
 UEN  CONST_31  CAC  CAQ  CAD  CAF    0.00   0.0  0
 UEN  CONST_32  NAP  CAG  CAT  CAS  180.00   0.0  0
 UEN  CONST_33  C4   C5   C6   NAO  180.00   0.0  0
 UEN  CONST_34  CAT  C5   C6   NAO    0.00   0.0  0
 UEN  CONST_35  C2   N1   C6   NAO  180.00   0.0  0
 UEN  CONST_36  NAA  C2   N3   C4   180.00   0.0  0
 UEN  CONST_37  NAA  C2   N1   C6   180.00   0.0  0
 UEN  CONST_38  CAE  CAC  CAQ  FAB  180.00   0.0  0
 UEN  CONST_39  CAF  CAD  CAQ  FAB  180.00   0.0  0
 UEN  CONST_40  C5   C6   NAO  CAX  180.00   0.0  0
 UEN  CONST_41  N1   C6   NAO  CAX    0.00   0.0  0
 UEN  CONST_42  HAP  NAP  C4   C5   180.00   0.0  0
 UEN  CONST_43  HAG  CAG  CAT  C5   180.00   0.0  0
 UEN  CONST_44  HAE  CAE  CAS  CAT    0.00   0.0  0
 UEN  CONST_45  HAF  CAF  CAS  CAT    0.00   0.0  0
 UEN  CONST_46  HAC  CAC  CAQ  CAD  180.00   0.0  0
 UEN  CONST_47  HAD  CAD  CAQ  CAC  180.00   0.0  0
 UEN  CONST_48  HAO  NAO  C6   C5     0.00   0.0  0
 UEN  Var_01    CAK  CAI  CAH  CAJ  -54.84  30.0  1
 UEN  Var_02    CAH  CAI  CAK  CAX   55.61  30.0  1
 UEN  Var_03    CAH  CAJ  CAL  CAX  -55.25  30.0  1
 UEN  Var_04    CAL  CAJ  CAH  CAI   54.70  30.0  1

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 UEN  chir_01  CAX  CAK  CAL  NAO  positiv

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
 UEN  plan-1  CAT   0.020
 UEN  plan-1  CAD   0.020
 UEN  plan-1  CAQ   0.020
 UEN  plan-1  CAF   0.020
 UEN  plan-1  CAC   0.020
 UEN  plan-1  CAE   0.020
 UEN  plan-1  CAS   0.020
 UEN  plan-1  HAF   0.020
 UEN  plan-1  HAC   0.020
 UEN  plan-1  HAD   0.020
 UEN  plan-1  HAE   0.020
 UEN  plan-1  FAB   0.020
 UEN  plan-2  NAO   0.020
 UEN  plan-2  C5    0.020
 UEN  plan-2  C4    0.020
 UEN  plan-2  C6    0.020
 UEN  plan-2  N1    0.020
 UEN  plan-2  CAT   0.020
 UEN  plan-2  C2    0.020
 UEN  plan-2  NAA   0.020
 UEN  plan-2  N3    0.020
 UEN  plan-2  CAG   0.020
 UEN  plan-2  CAS   0.020
 UEN  plan-2  NAP   0.020
 UEN  plan-2  HAG   0.020
 UEN  plan-2  HAP   0.020
 UEN  plan-3  CAX   0.020
 UEN  plan-3  NAO   0.020
 UEN  plan-3  C6    0.020
 UEN  plan-3  HAO   0.020
 UEN  plan-4  C2    0.020
 UEN  plan-4  NAA   0.020
 UEN  plan-4  HAA1  0.020
 UEN  plan-4  HAA2  0.020

