# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 20:10:21 2020
#   Inital geometry file: a 108 line input string
#   Ligand name: 6-(4-fluorophenyl)-5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1)c2c([nH]c3nc(N)nc(N)c23)c4ccc(F)cc4
#
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
 UHX  UHX  6-(4-fluorophenyl)-5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine  ligand  42  26  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_UHX
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
 UHX  N1    N  N     0  -0.519  -4.4376   0.6846   0.0064
 UHX  C2    C  CR6   0   0.515  -4.7377  -0.6222   0.0145
 UHX  N3    N  N     0  -0.515  -3.8849  -1.6403   0.0080
 UHX  C4    C  CR56  0   0.477  -2.6127  -1.2464   0.0279
 UHX  C5    C  CR56  0  -0.119  -2.1462   0.0708   0.0673
 UHX  C6    C  CR6   0   0.411  -3.1593   1.0546   0.0167
 UHX  CAA   C  CH3   0  -0.437   3.7907   4.5897  -0.8466
 UHX  NAB   N  NH2   0  -0.826  -6.0637  -0.9243   0.0657
 UHX  NAC   N  NH2   0  -0.832  -2.8965   2.3663  -0.0400
 UHX  CAE   C  CR16  0  -0.398   2.3849  -3.7576  -0.6868
 UHX  CAF   C  CR16  0  -0.397   3.2425  -2.0414   0.7806
 UHX  CAG   C  CR16  0  -0.326   1.0797   3.1754   1.1137
 UHX  CAH   C  CR16  0  -0.367   2.0296   2.3987  -0.9557
 UHX  CAI   C  CR16  0  -0.296   1.1490  -3.1290  -0.6829
 UHX  CAJ   C  CR16  0  -0.286   1.9995  -1.4315   0.7837
 UHX  CAK   C  CR16  0  -0.313   0.2044   2.1054   1.1100
 UHX  CAL   C  CR16  0  -0.276   1.1371   1.3351  -0.9478
 UHX  NAO   N  NR15  0  -0.736  -1.5341  -2.0601   0.0031
 UHX  CAQ   C  CR6   0   0.515   3.4146  -3.1977   0.0429
 UHX  CAT   C  CR6   0   0.371   2.0054   3.3305   0.0796
 UHX  CAU   C  CR6   0   0.026   0.9347  -1.9571   0.0473
 UHX  CAV   C  CR6   0  -0.067   0.2135   1.1628   0.0774
 UHX  CAW   C  CR5   0   0.348  -0.3737  -1.3081   0.0479
 UHX  CAX   C  CR5   0  -0.029  -0.7131   0.0226   0.0812
 UHX  HAA   H  HCH3  0   0.229   4.4896   3.7518  -0.9100
 UHX  HAAA  H  HCH3  0   0.229   3.3325   4.7405  -1.8275
 UHX  HAAB  H  HCH3  0   0.260   4.3432   5.4869  -0.5785
 UHX  HNAB  H  HNH2  0   0.384  -6.7033  -0.2051  -0.2271
 UHX  HNAA  H  HNH2  0   0.384  -6.3251  -1.8591  -0.1985
 UHX  HNAC  H  HNH2  0   0.396  -3.6555   3.0249  -0.0425
 UHX  HNAD  H  HNH2  0   0.414  -1.9585   2.7253  -0.0200
 UHX  HAE   H  HCR6  0   0.282   2.5415  -4.6632  -1.2575
 UHX  HAF   H  HCR6  0   0.281   4.0612  -1.6274   1.3545
 UHX  HAG   H  HCR6  0   0.265   1.0577   3.8937   1.9239
 UHX  HAH   H  HCR6  0   0.279   2.7285   2.4843  -1.7765
 UHX  HAI   H  HCR6  0   0.266   0.3512  -3.5571  -1.2764
 UHX  HAJ   H  HCR6  0   0.268   1.8572  -0.5406   1.3799
 UHX  HAK   H  HCR6  0   0.261  -0.4887   1.9910   1.9352
 UHX  HAL   H  HCR6  0   0.251   1.1658   0.6238  -1.7636
 UHX  HNAO  H  HNR5  0   0.409  -1.5768  -3.0658   0.0527
 UHX  FAD   F  F     0  -0.314   4.6175  -3.7939   0.0386
 UHX  OAP   O  O2    0  -0.470   2.8235   4.3958   0.1660

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
 UHX  N1   C2    aromatic  1.341  0.020  1.341
 UHX  N1   C6    aromatic  1.331  0.020  1.331
 UHX  C2   N3    aromatic  1.328  0.020  1.328
 UHX  C2   NAB   single    1.361  0.020  1.361
 UHX  N3   C4    aromatic  1.332  0.020  1.332
 UHX  C4   C5    aromatic  1.398  0.020  1.398
 UHX  C4   NAO   aromatic  1.351  0.020  1.351
 UHX  C5   C6    aromatic  1.413  0.020  1.413
 UHX  C5   CAX   aromatic  1.434  0.020  1.434
 UHX  C6   NAC   single    1.339  0.020  1.339
 UHX  CAA  OAP   single    1.414  0.020  1.414
 UHX  FAD  CAQ   single    1.342  0.020  1.342
 UHX  CAE  CAI   aromatic  1.387  0.020  1.387
 UHX  CAE  CAQ   aromatic  1.381  0.020  1.381
 UHX  CAF  CAJ   aromatic  1.385  0.020  1.385
 UHX  CAF  CAQ   aromatic  1.382  0.020  1.382
 UHX  CAG  CAK   aromatic  1.382  0.020  1.382
 UHX  CAG  CAT   aromatic  1.397  0.020  1.397
 UHX  CAH  CAL   aromatic  1.388  0.020  1.388
 UHX  CAH  CAT   aromatic  1.393  0.020  1.393
 UHX  CAI  CAU   aromatic  1.397  0.020  1.397
 UHX  CAJ  CAU   aromatic  1.397  0.020  1.397
 UHX  CAK  CAV   aromatic  1.398  0.020  1.398
 UHX  CAL  CAV   aromatic  1.391  0.020  1.391
 UHX  NAO  CAW   aromatic  1.383  0.020  1.383
 UHX  OAP  CAT   single    1.346  0.020  1.346
 UHX  CAU  CAW   single    1.461  0.020  1.461
 UHX  CAV  CAX   single    1.469  0.020  1.469
 UHX  CAW  CAX   aromatic  1.374  0.020  1.374
 UHX  CAA  HAA   single    0.970  0.020  1.090
 UHX  CAA  HAAA  single    0.970  0.020  1.090
 UHX  CAA  HAAB  single    0.970  0.020  1.090
 UHX  NAB  HNAB  single    0.890  0.020  1.040
 UHX  NAB  HNAA  single    0.890  0.020  1.040
 UHX  NAC  HNAC  single    0.860  0.020  1.020
 UHX  NAC  HNAD  single    0.860  0.020  1.020
 UHX  CAE  HAE   single    0.930  0.020  1.080
 UHX  CAF  HAF   single    0.930  0.020  1.080
 UHX  CAG  HAG   single    0.930  0.020  1.080
 UHX  CAH  HAH   single    0.930  0.020  1.080
 UHX  CAI  HAI   single    0.930  0.020  1.080
 UHX  CAJ  HAJ   single    0.930  0.020  1.080
 UHX  CAK  HAK   single    0.930  0.020  1.080
 UHX  CAL  HAL   single    0.930  0.020  1.080
 UHX  NAO  HNAO  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
 UHX  C6    N1   C2    119.08  3.000
 UHX  NAB   C2   N3    117.11  3.000
 UHX  NAB   C2   N1    115.76  3.000
 UHX  N3    C2   N1    127.11  3.000
 UHX  C4    N3   C2    112.74  3.000
 UHX  NAO   C4   C5    107.55  3.000
 UHX  NAO   C4   N3    125.74  3.000
 UHX  C5    C4   N3    126.71  3.000
 UHX  CAX   C5   C6    137.75  3.000
 UHX  CAX   C5   C4    107.58  3.000
 UHX  C6    C5   C4    114.57  3.000
 UHX  NAC   C6   C5    122.87  3.000
 UHX  NAC   C6   N1    117.43  3.000
 UHX  C5    C6   N1    119.69  3.000
 UHX  HAAB  CAA  HAAA  108.69  3.000
 UHX  HAAB  CAA  HAA   108.78  3.000
 UHX  HAAA  CAA  HAA   108.77  3.000
 UHX  HAAB  CAA  OAP   106.51  3.000
 UHX  HAAA  CAA  OAP   112.02  3.000
 UHX  HAA   CAA  OAP   111.96  3.000
 UHX  HNAA  NAB  HNAB  115.01  3.000
 UHX  HNAA  NAB  C2    116.72  3.000
 UHX  HNAB  NAB  C2    116.73  3.000
 UHX  HNAD  NAC  HNAC  118.11  3.000
 UHX  HNAD  NAC  C6    122.18  3.000
 UHX  HNAC  NAC  C6    119.59  3.000
 UHX  HAE   CAE  CAQ   120.69  3.000
 UHX  HAE   CAE  CAI   120.66  3.000
 UHX  CAQ   CAE  CAI   118.65  3.000
 UHX  HAF   CAF  CAQ   120.58  3.000
 UHX  HAF   CAF  CAJ   120.63  3.000
 UHX  CAQ   CAF  CAJ   118.78  3.000
 UHX  HAG   CAG  CAT   119.59  3.000
 UHX  HAG   CAG  CAK   120.17  3.000
 UHX  CAT   CAG  CAK   120.24  3.000
 UHX  HAH   CAH  CAT   121.49  3.000
 UHX  HAH   CAH  CAL   118.71  3.000
 UHX  CAT   CAH  CAL   119.80  3.000
 UHX  HAI   CAI  CAU   120.34  3.000
 UHX  HAI   CAI  CAE   118.43  3.000
 UHX  CAU   CAI  CAE   121.23  3.000
 UHX  HAJ   CAJ  CAU   120.01  3.000
 UHX  HAJ   CAJ  CAF   118.84  3.000
 UHX  CAU   CAJ  CAF   121.15  3.000
 UHX  HAK   CAK  CAV   119.69  3.000
 UHX  HAK   CAK  CAG   118.99  3.000
 UHX  CAV   CAK  CAG   121.31  3.000
 UHX  HAL   CAL  CAV   119.46  3.000
 UHX  HAL   CAL  CAH   118.81  3.000
 UHX  CAV   CAL  CAH   121.73  3.000
 UHX  HNAO  NAO  CAW   125.20  3.000
 UHX  HNAO  NAO  C4    124.48  3.000
 UHX  CAW   NAO  C4    109.97  3.000
 UHX  CAF   CAQ  CAE   121.89  3.000
 UHX  CAF   CAQ  FAD   119.00  3.000
 UHX  CAE   CAQ  FAD   119.11  3.000
 UHX  OAP   CAT  CAH   124.51  3.000
 UHX  OAP   CAT  CAG   116.32  3.000
 UHX  CAH   CAT  CAG   119.17  3.000
 UHX  CAW   CAU  CAJ   121.02  3.000
 UHX  CAW   CAU  CAI   120.68  3.000
 UHX  CAJ   CAU  CAI   118.29  3.000
 UHX  CAX   CAV  CAL   121.12  3.000
 UHX  CAX   CAV  CAK   121.15  3.000
 UHX  CAL   CAV  CAK   117.73  3.000
 UHX  CAX   CAW  CAU   130.68  3.000
 UHX  CAX   CAW  NAO   108.67  3.000
 UHX  CAU   CAW  NAO   120.65  3.000
 UHX  CAW   CAX  CAV   126.57  3.000
 UHX  CAW   CAX  C5    106.22  3.000
 UHX  CAV   CAX  C5    127.17  3.000
 UHX  CAT   OAP  CAA   118.58  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
 UHX  CONST_01  C4    N3   C2   N1     0.00   0.0  0
 UHX  CONST_02  C4    C5   C6   N1     0.00   0.0  0
 UHX  CONST_03  CAX   C5   C6   N1   180.00   0.0  0
 UHX  CONST_04  C5    C6   N1   C2     0.00   0.0  0
 UHX  CONST_05  C5    C4   N3   C2     0.00   0.0  0
 UHX  CONST_06  NAO   C4   N3   C2   180.00   0.0  0
 UHX  CONST_07  C6    N1   C2   N3     0.00   0.0  0
 UHX  CONST_08  C6    C5   C4   N3     0.00   0.0  0
 UHX  CONST_09  CAX   C5   C4   N3   180.00   0.0  0
 UHX  CONST_10  CAW   NAO  C4   N3   180.00   0.0  0
 UHX  CONST_11  CAV   CAX  C5   C4   180.00   0.0  0
 UHX  CONST_12  CAW   CAX  C5   C4     0.00   0.0  0
 UHX  CONST_13  CAU   CAW  NAO  C4   180.00   0.0  0
 UHX  CONST_14  CAX   CAW  NAO  C4     0.00   0.0  0
 UHX  CONST_15  CAW   NAO  C4   C5     0.00   0.0  0
 UHX  CONST_18  NAO   CAW  CAX  C5     0.00   0.0  0
 UHX  CONST_19  CAU   CAW  CAX  C5   180.00   0.0  0
 UHX  CONST_20  NAO   C4   C5   C6   180.00   0.0  0
 UHX  CONST_21  CAV   CAX  C5   C6     0.00   0.0  0
 UHX  CONST_22  CAW   CAX  C5   C6   180.00   0.0  0
 UHX  CONST_23  CAJ   CAU  CAI  CAE    0.00   0.0  0
 UHX  CONST_24  CAW   CAU  CAI  CAE  180.00   0.0  0
 UHX  CONST_25  CAJ   CAF  CAQ  CAE    0.00   0.0  0
 UHX  CONST_26  CAI   CAU  CAJ  CAF    0.00   0.0  0
 UHX  CONST_27  CAW   CAU  CAJ  CAF  180.00   0.0  0
 UHX  CONST_28  CAI   CAE  CAQ  CAF    0.00   0.0  0
 UHX  CONST_29  CAL   CAV  CAK  CAG    0.00   0.0  0
 UHX  CONST_30  CAX   CAV  CAK  CAG  180.00   0.0  0
 UHX  CONST_31  CAL   CAH  CAT  CAG    0.00   0.0  0
 UHX  CONST_32  CAK   CAV  CAL  CAH    0.00   0.0  0
 UHX  CONST_33  CAX   CAV  CAL  CAH  180.00   0.0  0
 UHX  CONST_34  CAK   CAG  CAT  CAH    0.00   0.0  0
 UHX  CONST_41  CAX   C5   C4   NAO    0.00   0.0  0
 UHX  CONST_42  CAV   CAX  CAW  NAO  180.00   0.0  0
 UHX  CONST_43  CAU   CAI  CAE  CAQ    0.00   0.0  0
 UHX  CONST_44  CAU   CAJ  CAF  CAQ    0.00   0.0  0
 UHX  CONST_45  CAV   CAK  CAG  CAT    0.00   0.0  0
 UHX  CONST_46  CAV   CAL  CAH  CAT    0.00   0.0  0
 UHX  CONST_47  CAV   CAX  CAW  CAU    0.00   0.0  0
 UHX  CONST_48  NAC   C6   N1   C2   180.00   0.0  0
 UHX  CONST_49  NAB   C2   N3   C4   180.00   0.0  0
 UHX  CONST_50  NAC   C6   C5   C4   180.00   0.0  0
 UHX  CONST_51  NAB   C2   N1   C6   180.00   0.0  0
 UHX  CONST_52  CAX   C5   C6   NAC    0.00   0.0  0
 UHX  CONST_53  CAI   CAE  CAQ  FAD  180.00   0.0  0
 UHX  CONST_54  CAJ   CAF  CAQ  FAD  180.00   0.0  0
 UHX  CONST_55  OAP   CAT  CAG  CAK  180.00   0.0  0
 UHX  CONST_56  OAP   CAT  CAH  CAL  180.00   0.0  0
 UHX  CONST_57  HNAO  NAO  C4   N3     0.00   0.0  0
 UHX  CONST_58  HAF   CAF  CAQ  CAE  180.00   0.0  0
 UHX  CONST_59  HAE   CAE  CAQ  CAF  180.00   0.0  0
 UHX  CONST_60  HAH   CAH  CAT  CAG  180.00   0.0  0
 UHX  CONST_61  HAG   CAG  CAT  CAH  180.00   0.0  0
 UHX  CONST_62  HAJ   CAJ  CAU  CAI  180.00   0.0  0
 UHX  CONST_63  HAI   CAI  CAU  CAJ  180.00   0.0  0
 UHX  CONST_64  HAL   CAL  CAV  CAK  180.00   0.0  0
 UHX  CONST_65  HAK   CAK  CAV  CAL  180.00   0.0  0
 UHX  CONST_68  HNAC  NAC  C6   N1     0.00   0.0  0
 UHX  CONST_69  HNAD  NAC  C6   N1   180.00   0.0  0
 UHX  Var_01    CAG   CAT  OAP  CAA  179.21  30.0  2
 UHX  Var_02    HAA   CAA  OAP  CAT  -60.53  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
 UHX  plan-1  CAE   0.020
 UHX  plan-1  CAF   0.020
 UHX  plan-1  CAI   0.020
 UHX  plan-1  CAJ   0.020
 UHX  plan-1  CAQ   0.020
 UHX  plan-1  CAU   0.020
 UHX  plan-1  CAW   0.020
 UHX  plan-1  HAE   0.020
 UHX  plan-1  HAF   0.020
 UHX  plan-1  HAI   0.020
 UHX  plan-1  HAJ   0.020
 UHX  plan-1  FAD   0.020
 UHX  plan-2  CAG   0.020
 UHX  plan-2  CAH   0.020
 UHX  plan-2  CAK   0.020
 UHX  plan-2  CAL   0.020
 UHX  plan-2  CAT   0.020
 UHX  plan-2  CAV   0.020
 UHX  plan-2  CAX   0.020
 UHX  plan-2  HAG   0.020
 UHX  plan-2  HAH   0.020
 UHX  plan-2  HAK   0.020
 UHX  plan-2  HAL   0.020
 UHX  plan-2  OAP   0.020
 UHX  plan-3  N1    0.020
 UHX  plan-3  C2    0.020
 UHX  plan-3  N3    0.020
 UHX  plan-3  C4    0.020
 UHX  plan-3  C5    0.020
 UHX  plan-3  C6    0.020
 UHX  plan-3  NAB   0.020
 UHX  plan-3  NAC   0.020
 UHX  plan-3  NAO   0.020
 UHX  plan-3  CAU   0.020
 UHX  plan-3  CAV   0.020
 UHX  plan-3  CAW   0.020
 UHX  plan-3  CAX   0.020
 UHX  plan-3  HNAO  0.020
 UHX  plan-4  C2    0.020
 UHX  plan-4  NAB   0.020
 UHX  plan-4  HNAB  0.020
 UHX  plan-4  HNAA  0.020
 UHX  plan-5  C6    0.020
 UHX  plan-5  NAC   0.020
 UHX  plan-5  HNAC  0.020
 UHX  plan-5  HNAD  0.020

