# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 01:20:46 2020
#   Inital geometry file: a 100 line input string
#   Ligand name: 6-(4-bromophenyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1nc(N)c2c([nH]c(c3ccc(Br)cc3)c2c4ccccc4)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
 UIH  UIH  6-(4-bromophenyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine  ligand  38  24  .  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_UIH
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
 UIH  N1    N   N     0  -0.520  -5.2482  -0.5735   0.0127
 UIH  C2    C   CR6   0   0.520  -4.9817  -1.8874   0.0629
 UIH  N3    N   N     0  -0.516  -3.7845  -2.4631   0.0669
 UIH  C4    C   CR56  0   0.481  -2.7889  -1.5795   0.0500
 UIH  C5    C   CR56  0  -0.118  -2.9080  -0.1863   0.0423
 UIH  C6    C   CR6   0   0.416  -4.2380   0.2912  -0.0104
 UIH  NAA   N   NH2   0  -0.826  -6.0622  -2.7055   0.1492
 UIH  NAB   N   NH2   0  -0.830  -4.5394   1.5933  -0.0862
 UIH  CAD   C   CR16  0  -0.265  -0.5302   4.4945  -0.1107
 UIH  CAE   C   CR16  0  -0.236  -1.2851   4.0014   0.9450
 UIH  CAF   C   CR16  0  -0.237  -0.1205   3.6345  -1.1221
 UIH  CAG   C   CR16  0  -0.213   2.7906  -1.8665  -0.6401
 UIH  CAH   C   CR16  0  -0.210   2.8798   0.1548   0.6731
 UIH  CAI   C   CR16  0  -0.325  -1.6240   2.6558   0.9908
 UIH  CAJ   C   CR16  0  -0.289  -0.4653   2.2918  -1.0803
 UIH  CAK   C   CR16  0  -0.311   1.4058  -1.8000  -0.6307
 UIH  CAL   C   CR16  0  -0.306   1.4964   0.2033   0.6826
 UIH  NAO   N   NR15  0  -0.739  -1.4712  -1.8762   0.0299
 UIH  CAP   C   CR6   0  -0.126   3.5200  -0.8824   0.0091
 UIH  CAS   C   CR6   0   0.049   0.7337  -0.7651   0.0247
 UIH  CAT   C   CR6   0  -0.053  -1.2190   1.7838  -0.0216
 UIH  CAU   C   CR5   0   0.353  -0.7237  -0.7121   0.0300
 UIH  CAV   C   CR5   0  -0.028  -1.5840   0.3603   0.0295
 UIH  HNAA  H   HNH2  0   0.386  -6.9531  -2.3248  -0.1199
 UIH  HNAB  H   HNH2  0   0.385  -5.9228  -3.6779  -0.0658
 UIH  HNAC  H   HNH2  0   0.397  -5.5008   1.8779  -0.1609
 UIH  HNAD  H   HNH2  0   0.414  -3.8297   2.3000  -0.1604
 UIH  HAD   H   HCR6  0   0.258  -0.2624   5.5425  -0.1458
 UIH  HAE   H   HCR6  0   0.259  -1.6069   4.6625   1.7393
 UIH  HAF   H   HCR6  0   0.257   0.4633   4.0126  -1.9513
 UIH  HAG   H   HCR6  0   0.282   3.2834  -2.6782  -1.1578
 UIH  HAH   H   HCR6  0   0.281   3.4437   0.9181   1.1921
 UIH  HAI   H   HCR6  0   0.260  -2.1939   2.2752   1.8302
 UIH  HAJ   H   HCR6  0   0.249  -0.1505   1.6297  -1.8771
 UIH  HAK   H   HCR6  0   0.265   0.8520  -2.5651  -1.1602
 UIH  HAL   H   HCR6  0   0.268   1.0097   1.0013   1.2257
 UIH  HNAO  H   HNR5  0   0.411  -1.0969  -2.8088   0.1113
 UIH  BR    BR  BR    0  -0.045   5.4059  -0.9573  -0.0031

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
 UIH  N1   C2    aromatic  1.342  0.020  1.342
 UIH  N1   C6    aromatic  1.330  0.020  1.330
 UIH  C2   N3    aromatic  1.329  0.020  1.329
 UIH  C2   NAA   single    1.358  0.020  1.358
 UIH  N3   C4    aromatic  1.331  0.020  1.331
 UIH  C4   C5    aromatic  1.398  0.020  1.398
 UIH  C4   NAO   aromatic  1.351  0.020  1.351
 UIH  C5   C6    aromatic  1.414  0.020  1.414
 UIH  C5   CAV   aromatic  1.432  0.020  1.432
 UIH  C6   NAB   single    1.339  0.020  1.339
 UIH  BR   CAP   single    1.887  0.020  1.887
 UIH  CAD  CAE   aromatic  1.388  0.020  1.388
 UIH  CAD  CAF   aromatic  1.389  0.020  1.389
 UIH  CAE  CAI   aromatic  1.388  0.020  1.388
 UIH  CAF  CAJ   aromatic  1.387  0.020  1.387
 UIH  CAG  CAK   aromatic  1.386  0.020  1.386
 UIH  CAG  CAP   aromatic  1.386  0.020  1.386
 UIH  CAH  CAL   aromatic  1.384  0.020  1.384
 UIH  CAH  CAP   aromatic  1.388  0.020  1.388
 UIH  CAI  CAT   aromatic  1.396  0.020  1.396
 UIH  CAJ  CAT   aromatic  1.395  0.020  1.395
 UIH  CAK  CAS   aromatic  1.397  0.020  1.397
 UIH  CAL  CAS   aromatic  1.397  0.020  1.397
 UIH  NAO  CAU   aromatic  1.383  0.020  1.383
 UIH  CAS  CAU   single    1.458  0.020  1.458
 UIH  CAT  CAV   single    1.470  0.020  1.470
 UIH  CAU  CAV   aromatic  1.375  0.020  1.375
 UIH  NAA  HNAA  single    0.890  0.020  1.040
 UIH  NAA  HNAB  single    0.890  0.020  1.040
 UIH  NAB  HNAC  single    0.860  0.020  1.020
 UIH  NAB  HNAD  single    0.860  0.020  1.020
 UIH  CAD  HAD   single    0.930  0.020  1.080
 UIH  CAE  HAE   single    0.930  0.020  1.080
 UIH  CAF  HAF   single    0.930  0.020  1.080
 UIH  CAG  HAG   single    0.930  0.020  1.080
 UIH  CAH  HAH   single    0.930  0.020  1.080
 UIH  CAI  HAI   single    0.930  0.020  1.080
 UIH  CAJ  HAJ   single    0.930  0.020  1.080
 UIH  CAK  HAK   single    0.930  0.020  1.080
 UIH  CAL  HAL   single    0.930  0.020  1.080
 UIH  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
 UIH  C6    N1   C2    119.11  3.000
 UIH  NAA   C2   N3    117.11  3.000
 UIH  NAA   C2   N1    115.74  3.000
 UIH  N3    C2   N1    127.12  3.000
 UIH  C4    N3   C2    112.72  3.000
 UIH  NAO   C4   C5    107.57  3.000
 UIH  NAO   C4   N3    125.72  3.000
 UIH  C5    C4   N3    126.70  3.000
 UIH  CAV   C5   C6    137.74  3.000
 UIH  CAV   C5   C4    107.55  3.000
 UIH  C6    C5   C4    114.63  3.000
 UIH  NAB   C6   C5    122.84  3.000
 UIH  NAB   C6   N1    117.54  3.000
 UIH  C5    C6   N1    119.62  3.000
 UIH  HNAB  NAA  HNAA  115.57  3.000
 UIH  HNAB  NAA  C2    117.30  3.000
 UIH  HNAA  NAA  C2    117.38  3.000
 UIH  HNAD  NAB  HNAC  118.11  3.000
 UIH  HNAD  NAB  C6    121.97  3.000
 UIH  HNAC  NAB  C6    119.66  3.000
 UIH  HAD   CAD  CAF   120.19  3.000
 UIH  HAD   CAD  CAE   120.21  3.000
 UIH  CAF   CAD  CAE   119.61  3.000
 UIH  HAE   CAE  CAI   119.68  3.000
 UIH  HAE   CAE  CAD   120.18  3.000
 UIH  CAI   CAE  CAD   120.13  3.000
 UIH  HAF   CAF  CAJ   119.70  3.000
 UIH  HAF   CAF  CAD   120.04  3.000
 UIH  CAJ   CAF  CAD   120.26  3.000
 UIH  HAG   CAG  CAP   121.14  3.000
 UIH  HAG   CAG  CAK   119.63  3.000
 UIH  CAP   CAG  CAK   119.23  3.000
 UIH  HAH   CAH  CAP   121.09  3.000
 UIH  HAH   CAH  CAL   119.54  3.000
 UIH  CAP   CAH  CAL   119.37  3.000
 UIH  HAI   CAI  CAT   119.66  3.000
 UIH  HAI   CAI  CAE   119.63  3.000
 UIH  CAT   CAI  CAE   120.70  3.000
 UIH  HAJ   CAJ  CAT   119.52  3.000
 UIH  HAJ   CAJ  CAF   119.84  3.000
 UIH  CAT   CAJ  CAF   120.64  3.000
 UIH  HAK   CAK  CAS   120.45  3.000
 UIH  HAK   CAK  CAG   118.27  3.000
 UIH  CAS   CAK  CAG   121.27  3.000
 UIH  HAL   CAL  CAS   120.16  3.000
 UIH  HAL   CAL  CAH   118.64  3.000
 UIH  CAS   CAL  CAH   121.20  3.000
 UIH  HNAO  NAO  CAU   125.29  3.000
 UIH  HNAO  NAO  C4    124.34  3.000
 UIH  CAU   NAO  C4    110.01  3.000
 UIH  CAH   CAP  CAG   120.78  3.000
 UIH  CAH   CAP  BR    119.58  3.000
 UIH  CAG   CAP  BR    119.64  3.000
 UIH  CAU   CAS  CAL   121.24  3.000
 UIH  CAU   CAS  CAK   120.62  3.000
 UIH  CAL   CAS  CAK   118.14  3.000
 UIH  CAV   CAT  CAJ   120.85  3.000
 UIH  CAV   CAT  CAI   120.49  3.000
 UIH  CAJ   CAT  CAI   118.65  3.000
 UIH  CAV   CAU  CAS   130.82  3.000
 UIH  CAV   CAU  NAO   108.56  3.000
 UIH  CAS   CAU  NAO   120.62  3.000
 UIH  CAU   CAV  CAT   126.86  3.000
 UIH  CAU   CAV  C5    106.30  3.000
 UIH  CAT   CAV  C5    126.81  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
 UIH  CONST_01  C4    N3   C2   N1     0.00  0.0  0
 UIH  CONST_02  C4    C5   C6   N1     0.00  0.0  0
 UIH  CONST_03  CAV   C5   C6   N1   180.00  0.0  0
 UIH  CONST_04  C5    C6   N1   C2     0.00  0.0  0
 UIH  CONST_05  C5    C4   N3   C2     0.00  0.0  0
 UIH  CONST_06  NAO   C4   N3   C2   180.00  0.0  0
 UIH  CONST_07  C6    N1   C2   N3     0.00  0.0  0
 UIH  CONST_08  C6    C5   C4   N3     0.00  0.0  0
 UIH  CONST_09  CAV   C5   C4   N3   180.00  0.0  0
 UIH  CONST_10  CAU   NAO  C4   N3   180.00  0.0  0
 UIH  CONST_11  CAT   CAV  C5   C4   180.00  0.0  0
 UIH  CONST_12  CAU   CAV  C5   C4     0.00  0.0  0
 UIH  CONST_13  CAS   CAU  NAO  C4   180.00  0.0  0
 UIH  CONST_14  CAV   CAU  NAO  C4     0.00  0.0  0
 UIH  CONST_15  CAU   NAO  C4   C5     0.00  0.0  0
 UIH  CONST_18  NAO   CAU  CAV  C5     0.00  0.0  0
 UIH  CONST_19  CAS   CAU  CAV  C5   180.00  0.0  0
 UIH  CONST_20  NAO   C4   C5   C6   180.00  0.0  0
 UIH  CONST_21  CAT   CAV  C5   C6     0.00  0.0  0
 UIH  CONST_22  CAU   CAV  C5   C6   180.00  0.0  0
 UIH  CONST_23  CAT   CAI  CAE  CAD    0.00  0.0  0
 UIH  CONST_24  CAT   CAJ  CAF  CAD    0.00  0.0  0
 UIH  CONST_25  CAJ   CAF  CAD  CAE    0.00  0.0  0
 UIH  CONST_26  CAJ   CAT  CAI  CAE    0.00  0.0  0
 UIH  CONST_27  CAV   CAT  CAI  CAE  180.00  0.0  0
 UIH  CONST_28  CAI   CAE  CAD  CAF    0.00  0.0  0
 UIH  CONST_29  CAI   CAT  CAJ  CAF    0.00  0.0  0
 UIH  CONST_30  CAV   CAT  CAJ  CAF  180.00  0.0  0
 UIH  CONST_31  CAL   CAS  CAK  CAG    0.00  0.0  0
 UIH  CONST_32  CAU   CAS  CAK  CAG  180.00  0.0  0
 UIH  CONST_33  CAL   CAH  CAP  CAG    0.00  0.0  0
 UIH  CONST_34  CAK   CAS  CAL  CAH    0.00  0.0  0
 UIH  CONST_35  CAU   CAS  CAL  CAH  180.00  0.0  0
 UIH  CONST_36  CAK   CAG  CAP  CAH    0.00  0.0  0
 UIH  CONST_43  CAV   C5   C4   NAO    0.00  0.0  0
 UIH  CONST_44  CAT   CAV  CAU  NAO  180.00  0.0  0
 UIH  CONST_45  CAS   CAK  CAG  CAP    0.00  0.0  0
 UIH  CONST_46  CAS   CAL  CAH  CAP    0.00  0.0  0
 UIH  CONST_47  CAT   CAV  CAU  CAS    0.00  0.0  0
 UIH  CONST_48  NAB   C6   N1   C2   180.00  0.0  0
 UIH  CONST_49  NAA   C2   N3   C4   180.00  0.0  0
 UIH  CONST_50  NAB   C6   C5   C4   180.00  0.0  0
 UIH  CONST_51  NAA   C2   N1   C6   180.00  0.0  0
 UIH  CONST_52  CAV   C5   C6   NAB    0.00  0.0  0
 UIH  CONST_53  CAK   CAG  CAP  BR   180.00  0.0  0
 UIH  CONST_54  CAL   CAH  CAP  BR   180.00  0.0  0
 UIH  CONST_55  HNAO  NAO  C4   N3     0.00  0.0  0
 UIH  CONST_56  HAI   CAI  CAE  CAD  180.00  0.0  0
 UIH  CONST_57  HAJ   CAJ  CAF  CAD  180.00  0.0  0
 UIH  CONST_58  HAF   CAF  CAD  CAE  180.00  0.0  0
 UIH  CONST_59  HAE   CAE  CAD  CAF  180.00  0.0  0
 UIH  CONST_60  HAH   CAH  CAP  CAG  180.00  0.0  0
 UIH  CONST_61  HAG   CAG  CAP  CAH  180.00  0.0  0
 UIH  CONST_62  HAD   CAD  CAE  CAI  180.00  0.0  0
 UIH  CONST_63  HAL   CAL  CAS  CAK  180.00  0.0  0
 UIH  CONST_64  HAK   CAK  CAS  CAL  180.00  0.0  0
 UIH  CONST_67  HNAC  NAB  C6   N1     0.00  0.0  0
 UIH  CONST_68  HNAD  NAB  C6   N1   180.00  0.0  0

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
 UIH  plan-1  CAD   0.020
 UIH  plan-1  CAE   0.020
 UIH  plan-1  CAF   0.020
 UIH  plan-1  CAI   0.020
 UIH  plan-1  CAJ   0.020
 UIH  plan-1  CAT   0.020
 UIH  plan-1  CAV   0.020
 UIH  plan-1  HAD   0.020
 UIH  plan-1  HAE   0.020
 UIH  plan-1  HAF   0.020
 UIH  plan-1  HAI   0.020
 UIH  plan-1  HAJ   0.020
 UIH  plan-2  CAG   0.020
 UIH  plan-2  CAH   0.020
 UIH  plan-2  CAK   0.020
 UIH  plan-2  CAL   0.020
 UIH  plan-2  CAP   0.020
 UIH  plan-2  CAS   0.020
 UIH  plan-2  CAU   0.020
 UIH  plan-2  HAG   0.020
 UIH  plan-2  HAH   0.020
 UIH  plan-2  HAK   0.020
 UIH  plan-2  HAL   0.020
 UIH  plan-2  BR    0.020
 UIH  plan-3  N1    0.020
 UIH  plan-3  C2    0.020
 UIH  plan-3  N3    0.020
 UIH  plan-3  C4    0.020
 UIH  plan-3  C5    0.020
 UIH  plan-3  C6    0.020
 UIH  plan-3  NAA   0.020
 UIH  plan-3  NAB   0.020
 UIH  plan-3  NAO   0.020
 UIH  plan-3  CAS   0.020
 UIH  plan-3  CAT   0.020
 UIH  plan-3  CAU   0.020
 UIH  plan-3  CAV   0.020
 UIH  plan-3  HNAO  0.020
 UIH  plan-4  C2    0.020
 UIH  plan-4  NAA   0.020
 UIH  plan-4  HNAA  0.020
 UIH  plan-4  HNAB  0.020
 UIH  plan-5  C6    0.020
 UIH  plan-5  NAB   0.020
 UIH  plan-5  HNAC  0.020
 UIH  plan-5  HNAD  0.020

