# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 19:25:38 2020
#   Inital geometry file: a 129 line input string
#   Ligand name: N-[6-azanyl-1-[(4-bromanyl-3-methyl-phenyl)methyl]-2,4-bis(oxidanylidene)pyrimidin-5-yl]-N-methyl-benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C1=C(N)N(Cc2ccc(Br)c(C)c2)C(=O)NC1=O)[S](=O)(=O)c3ccccc3
#
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
 DH5  DH5  N-[6-azanyl-1-[(4-bromanyl-3-methyl-phenyl)methyl]-2,4-bis(oxidanylidene)pyrimidin-5-yl]-N-methyl-benzenesulfonamide  ligand  48  29  .  2021-08-08  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_DH5
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
 DH5  CBB   C   CH3   0  -0.725   4.9699  -0.0174  -1.2989
 DH5  CAY   C   CR6   0   0.181   4.3089   0.6794  -0.1492
 DH5  CAV   C   CR16  0  -0.334   3.0212   1.1886  -0.2900
 DH5  CAZ   C   CR6   0  -0.191   4.9301   0.8607   1.0887
 DH5  BR1   BR  BR    0  -0.043   6.6788   0.1997   1.3725
 DH5  CBA   C   CR16  0  -0.201   4.3016   1.5161   2.1346
 DH5  CAX   C   CR16  0  -0.330   3.0167   2.0080   1.9580
 DH5  CAW   C   CR6   0   0.101   2.3642   1.8472   0.7430
 DH5  CAT   C   CH2   0  -0.427   0.9808   2.4156   0.5495
 DH5  NAO   N   NR6   0  -0.594   0.0589   1.4943  -0.1101
 DH5  CAP   C   CR6   0   0.687  -0.4996   0.4506   0.5892
 DH5  NAU   N   NH2   0  -0.818  -0.1050   0.2609   1.8474
 DH5  CAN   C   CR6   0   0.729  -0.2554   1.7335  -1.4414
 DH5  OAM   O   O     0  -0.478   0.2590   2.6338  -2.0726
 DH5  NAF   N   NR16  0  -0.743  -1.1691   0.8902  -1.9872
 DH5  CAG   C   CR6   0   0.579  -1.8149  -0.1775  -1.3687
 DH5  OAA   O   O     0  -0.464  -2.5805  -0.8752  -2.0129
 DH5  CAH   C   CR6   0  -0.092  -1.4659  -0.3501   0.0019
 DH5  NAI   N   N     0  -0.634  -1.9908  -1.4269   0.7472
 DH5  CAB   C   CH3   0  -0.527  -1.7300  -2.7932   0.2950
 DH5  SAJ   S   S     0   1.371  -3.4166  -1.1263   1.5567
 DH5  OAQ   O   OS    0  -0.655  -3.7235  -2.3301   2.3134
 DH5  OAC   O   OS    0  -0.648  -3.2437   0.1355   2.2560
 DH5  CAK   C   CR6   0  -0.168  -4.6677  -0.8986   0.3300
 DH5  CAR   C   CR16  0  -0.238  -5.3220  -2.0113  -0.1820
 DH5  CAS   C   CR16  0  -0.246  -6.2665  -1.8323  -1.1803
 DH5  CAL   C   CR16  0  -0.238  -6.5486  -0.5574  -1.6539
 DH5  CAE   C   CR16  0  -0.241  -5.8924   0.5465  -1.1261
 DH5  CAD   C   CR16  0  -0.230  -4.9464   0.3823  -0.1266
 DH5  HBB1  H   HCH3  0   0.256   5.8867   0.4907  -1.6011
 DH5  HBB2  H   HCH3  0   0.256   5.2363  -1.0449  -1.0476
 DH5  HBB3  H   HCH3  0   0.257   4.3058  -0.0475  -2.1609
 DH5  HAV   H   HCR6  0   0.258   2.5328   1.0598  -1.2484
 DH5  HBA   H   HCR6  0   0.282   4.7967   1.6452   3.0876
 DH5  HAX   H   HCR6  0   0.277   2.5285   2.5184   2.7797
 DH5  HAT1  H   HCH2  0   0.299   0.5479   2.7187   1.5035
 DH5  HAT2  H   HCH2  0   0.319   1.0314   3.3148  -0.0600
 DH5  HAU1  H   HNH2  0   0.427   0.7559   0.6340   2.2085
 DH5  HAU2  H   HNH2  0   0.418  -0.4720  -0.5411   2.3332
 DH5  HAF   H   HNR6  0   0.425  -1.3840   1.0489  -2.9634
 DH5  HAB1  H   HCH3  0   0.262  -1.8249  -3.4897   1.1226
 DH5  HAB2  H   HCH3  0   0.245  -2.3822  -3.1054  -0.5211
 DH5  HAB3  H   HCH3  0   0.264  -0.7006  -2.8245  -0.0537
 DH5  HAR   H   HCR6  0   0.280  -5.1093  -3.0044   0.1903
 DH5  HAD   H   HCR6  0   0.281  -4.4399   1.2432   0.2872
 DH5  HAS   H   HCR6  0   0.270  -6.7876  -2.6902  -1.5837
 DH5  HAL   H   HCR6  0   0.270  -7.2881  -0.4251  -2.4325
 DH5  HAE   H   HCR6  0   0.270  -6.1190   1.5397  -1.4896

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
 DH5  CBB  CAY   single    1.498  0.020  1.498
 DH5  CAY  CAV   aromatic  1.392  0.020  1.392
 DH5  CAY  CAZ   aromatic  1.397  0.020  1.397
 DH5  CAV  CAW   aromatic  1.390  0.020  1.390
 DH5  CAZ  BR1   single    1.891  0.020  1.891
 DH5  CAZ  CBA   aromatic  1.385  0.020  1.385
 DH5  CBA  CAX   aromatic  1.387  0.020  1.387
 DH5  CAX  CAW   aromatic  1.389  0.020  1.389
 DH5  CAW  CAT   single    1.508  0.020  1.508
 DH5  CAT  NAO   single    1.461  0.020  1.461
 DH5  NAO  CAP   single    1.375  0.020  1.375
 DH5  NAO  CAN   single    1.389  0.020  1.389
 DH5  CAP  NAU   single    1.332  0.020  1.332
 DH5  CAP  CAH   double    1.386  0.020  1.386
 DH5  CAN  OAM   double    1.214  0.020  1.214
 DH5  CAN  NAF   single    1.358  0.020  1.358
 DH5  NAF  CAG   single    1.393  0.020  1.393
 DH5  CAG  OAA   double    1.220  0.020  1.220
 DH5  CAG  CAH   single    1.425  0.020  1.425
 DH5  CAH  NAI   single    1.411  0.020  1.411
 DH5  NAI  CAB   single    1.463  0.020  1.463
 DH5  NAI  SAJ   single    1.667  0.020  1.667
 DH5  SAJ  OAQ   double    1.455  0.020  1.455
 DH5  SAJ  OAC   double    1.453  0.020  1.453
 DH5  SAJ  CAK   single    1.767  0.020  1.767
 DH5  CAK  CAR   aromatic  1.389  0.020  1.389
 DH5  CAK  CAD   aromatic  1.388  0.020  1.388
 DH5  CAR  CAS   aromatic  1.386  0.020  1.386
 DH5  CAS  CAL   aromatic  1.389  0.020  1.389
 DH5  CAL  CAE   aromatic  1.388  0.020  1.388
 DH5  CAE  CAD   aromatic  1.386  0.020  1.386
 DH5  CBB  HBB1  single    0.970  0.020  1.090
 DH5  CBB  HBB2  single    0.970  0.020  1.090
 DH5  CBB  HBB3  single    0.970  0.020  1.090
 DH5  CAV  HAV   single    0.930  0.020  1.080
 DH5  CBA  HBA   single    0.930  0.020  1.080
 DH5  CAX  HAX   single    0.930  0.020  1.080
 DH5  CAT  HAT1  single    0.970  0.020  1.090
 DH5  CAT  HAT2  single    0.970  0.020  1.090
 DH5  NAU  HAU1  single    0.890  0.020  1.040
 DH5  NAU  HAU2  single    0.890  0.020  1.040
 DH5  NAF  HAF   single    0.860  0.020  1.020
 DH5  CAB  HAB1  single    0.970  0.020  1.090
 DH5  CAB  HAB2  single    0.970  0.020  1.090
 DH5  CAB  HAB3  single    0.970  0.020  1.090
 DH5  CAR  HAR   single    0.930  0.020  1.080
 DH5  CAD  HAD   single    0.930  0.020  1.080
 DH5  CAS  HAS   single    0.930  0.020  1.080
 DH5  CAL  HAL   single    0.930  0.020  1.080
 DH5  CAE  HAE   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
 DH5  HBB3  CBB  HBB2  107.78  3.000
 DH5  HBB3  CBB  HBB1  107.83  3.000
 DH5  HBB2  CBB  HBB1  107.30  3.000
 DH5  HBB3  CBB  CAY   110.57  3.000
 DH5  HBB2  CBB  CAY   111.66  3.000
 DH5  HBB1  CBB  CAY   111.52  3.000
 DH5  CAZ   CAY  CAV   116.98  3.000
 DH5  CAZ   CAY  CBB   122.97  3.000
 DH5  CAV   CAY  CBB   120.05  3.000
 DH5  HAV   CAV  CAW   120.04  3.000
 DH5  HAV   CAV  CAY   117.59  3.000
 DH5  CAW   CAV  CAY   122.37  3.000
 DH5  CBA   CAZ  BR1   118.14  3.000
 DH5  CBA   CAZ  CAY   121.92  3.000
 DH5  BR1   CAZ  CAY   119.93  3.000
 DH5  HBA   CBA  CAX   119.59  3.000
 DH5  HBA   CBA  CAZ   120.94  3.000
 DH5  CAX   CBA  CAZ   119.47  3.000
 DH5  HAX   CAX  CAW   120.42  3.000
 DH5  HAX   CAX  CBA   119.20  3.000
 DH5  CAW   CAX  CBA   120.37  3.000
 DH5  CAT   CAW  CAX   119.98  3.000
 DH5  CAT   CAW  CAV   121.12  3.000
 DH5  CAX   CAW  CAV   118.88  3.000
 DH5  HAT2  CAT  HAT1  106.20  3.000
 DH5  HAT2  CAT  NAO   107.32  3.000
 DH5  HAT1  CAT  NAO   108.65  3.000
 DH5  HAT2  CAT  CAW   109.93  3.000
 DH5  HAT1  CAT  CAW   110.90  3.000
 DH5  NAO   CAT  CAW   113.53  3.000
 DH5  CAN   NAO  CAP   121.77  3.000
 DH5  CAN   NAO  CAT   117.84  3.000
 DH5  CAP   NAO  CAT   120.36  3.000
 DH5  CAH   CAP  NAU   121.64  3.000
 DH5  CAH   CAP  NAO   120.42  3.000
 DH5  NAU   CAP  NAO   117.92  3.000
 DH5  HAU2  NAU  HAU1  115.75  3.000
 DH5  HAU2  NAU  CAP   117.46  3.000
 DH5  HAU1  NAU  CAP   122.68  3.000
 DH5  NAF   CAN  OAM   122.46  3.000
 DH5  NAF   CAN  NAO   115.51  3.000
 DH5  OAM   CAN  NAO   122.03  3.000
 DH5  HAF   NAF  CAG   116.75  3.000
 DH5  HAF   NAF  CAN   115.67  3.000
 DH5  CAG   NAF  CAN   127.56  3.000
 DH5  CAH   CAG  OAA   126.33  3.000
 DH5  CAH   CAG  NAF   113.98  3.000
 DH5  OAA   CAG  NAF   119.67  3.000
 DH5  NAI   CAH  CAG   120.63  3.000
 DH5  NAI   CAH  CAP   118.46  3.000
 DH5  CAG   CAH  CAP   120.57  3.000
 DH5  SAJ   NAI  CAB   118.10  3.000
 DH5  SAJ   NAI  CAH   115.92  3.000
 DH5  CAB   NAI  CAH   118.90  3.000
 DH5  HAB3  CAB  HAB2  108.55  3.000
 DH5  HAB3  CAB  HAB1  107.98  3.000
 DH5  HAB2  CAB  HAB1  109.54  3.000
 DH5  HAB3  CAB  NAI   107.15  3.000
 DH5  HAB2  CAB  NAI   113.10  3.000
 DH5  HAB1  CAB  NAI   110.36  3.000
 DH5  CAK   SAJ  OAC   107.85  3.000
 DH5  CAK   SAJ  OAQ   108.57  3.000
 DH5  OAC   SAJ  OAQ   119.57  3.000
 DH5  CAK   SAJ  NAI   106.96  3.000
 DH5  OAC   SAJ  NAI   106.77  3.000
 DH5  OAQ   SAJ  NAI   106.49  3.000
 DH5  CAD   CAK  CAR   121.57  3.000
 DH5  CAD   CAK  SAJ   119.30  3.000
 DH5  CAR   CAK  SAJ   119.10  3.000
 DH5  HAR   CAR  CAS   120.03  3.000
 DH5  HAR   CAR  CAK   121.07  3.000
 DH5  CAS   CAR  CAK   118.90  3.000
 DH5  HAS   CAS  CAL   120.19  3.000
 DH5  HAS   CAS  CAR   119.64  3.000
 DH5  CAL   CAS  CAR   120.17  3.000
 DH5  HAL   CAL  CAE   119.96  3.000
 DH5  HAL   CAL  CAS   119.76  3.000
 DH5  CAE   CAL  CAS   120.28  3.000
 DH5  HAE   CAE  CAD   119.61  3.000
 DH5  HAE   CAE  CAL   120.22  3.000
 DH5  CAD   CAE  CAL   120.17  3.000
 DH5  HAD   CAD  CAE   120.09  3.000
 DH5  HAD   CAD  CAK   120.99  3.000
 DH5  CAE   CAD  CAK   118.92  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
 DH5  CONST_01  CAX   CAW  CAV  CAY     0.00   0.0  0
 DH5  CONST_02  CAX   CBA  CAZ  CAY     0.00   0.0  0
 DH5  CONST_03  CBA   CAZ  CAY  CAV     0.00   0.0  0
 DH5  CONST_04  CBA   CAX  CAW  CAV     0.00   0.0  0
 DH5  CONST_05  CAW   CAV  CAY  CAZ     0.00   0.0  0
 DH5  CONST_06  CAW   CAX  CBA  CAZ     0.00   0.0  0
 DH5  CONST_07  CAL   CAS  CAR  CAK     0.00   0.0  0
 DH5  CONST_08  CAL   CAE  CAD  CAK     0.00   0.0  0
 DH5  CONST_09  CAE   CAD  CAK  CAR     0.00   0.0  0
 DH5  CONST_10  CAE   CAL  CAS  CAR     0.00   0.0  0
 DH5  CONST_11  CAD   CAK  CAR  CAS     0.00   0.0  0
 DH5  CONST_12  CAD   CAE  CAL  CAS     0.00   0.0  0
 DH5  CONST_13  CAG   NAF  CAN  NAO     0.00   0.0  0
 DH5  CONST_14  NAF   CAN  NAO  CAP     0.00   0.0  0
 DH5  CONST_15  CAH   CAP  NAO  CAN     0.00   0.0  0
 DH5  CONST_16  CAH   CAG  NAF  CAN     0.00   0.0  0
 DH5  CONST_17  CAW   CAV  CAY  CBB   180.00   0.0  0
 DH5  CONST_18  CBA   CAZ  CAY  CBB   180.00   0.0  0
 DH5  CONST_19  CAT   CAW  CAV  CAY   180.00   0.0  0
 DH5  CONST_20  BR1   CAZ  CAY  CAV   180.00   0.0  0
 DH5  CONST_21  CAX   CBA  CAZ  BR1   180.00   0.0  0
 DH5  CONST_22  CAT   CAW  CAX  CBA   180.00   0.0  0
 DH5  CONST_23  CAS   CAR  CAK  SAJ   180.00   0.0  0
 DH5  CONST_24  CAE   CAD  CAK  SAJ   180.00   0.0  0
 DH5  CONST_25  CAH   CAP  NAO  CAT   180.00   0.0  0
 DH5  CONST_26  NAF   CAN  NAO  CAT   180.00   0.0  0
 DH5  CONST_27  OAM   CAN  NAO  CAP   180.00   0.0  0
 DH5  CONST_28  CAN   NAO  CAP  NAU   180.00   0.0  0
 DH5  CONST_29  OAA   CAG  NAF  CAN   180.00   0.0  0
 DH5  CONST_30  CAG   NAF  CAN  OAM   180.00   0.0  0
 DH5  CONST_31  HBA   CBA  CAZ  CAY   180.00   0.0  0
 DH5  CONST_32  HAX   CAX  CAW  CAV   180.00   0.0  0
 DH5  CONST_33  HAV   CAV  CAY  CAZ   180.00   0.0  0
 DH5  CONST_34  HAS   CAS  CAR  CAK   180.00   0.0  0
 DH5  CONST_35  HAE   CAE  CAD  CAK   180.00   0.0  0
 DH5  CONST_36  HAD   CAD  CAK  CAR   180.00   0.0  0
 DH5  CONST_37  HAL   CAL  CAS  CAR   180.00   0.0  0
 DH5  CONST_38  HAR   CAR  CAS  CAL   180.00   0.0  0
 DH5  CONST_39  HAF   NAF  CAN  NAO   180.00   0.0  0
 DH5  CONST_40  NAU   CAP  NAO  CAT     0.00   0.0  0
 DH5  CONST_41  OAM   CAN  NAO  CAT     0.00   0.0  0
 DH5  CONST_43  HAU2  NAU  CAP  NAO   180.00   0.0  0
 DH5  Var_01    NAO   CAT  CAW  CAV    46.29  30.0  2
 DH5  Var_02    CAP   NAO  CAT  CAW    76.81  30.0  3
 DH5  Var_03    CAB   NAI  CAH  CAP  -114.26  30.0  2
 DH5  Var_04    CAK   SAJ  NAI  CAH    67.50  30.0  3
 DH5  Var_05    CAR   CAK  SAJ  NAI    85.72  30.0  2
 DH5  Var_06    HBB1  CBB  CAY  CAV   119.41  30.0  2
 DH5  Var_07    HAB1  CAB  NAI  CAH   157.19  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
 DH5  plan-1  CBB   0.020
 DH5  plan-1  CAY   0.020
 DH5  plan-1  CAV   0.020
 DH5  plan-1  CAZ   0.020
 DH5  plan-1  BR1   0.020
 DH5  plan-1  CBA   0.020
 DH5  plan-1  CAX   0.020
 DH5  plan-1  CAW   0.020
 DH5  plan-1  CAT   0.020
 DH5  plan-1  HAV   0.020
 DH5  plan-1  HBA   0.020
 DH5  plan-1  HAX   0.020
 DH5  plan-2  CAT   0.020
 DH5  plan-2  NAO   0.020
 DH5  plan-2  CAP   0.020
 DH5  plan-2  NAU   0.020
 DH5  plan-2  CAN   0.020
 DH5  plan-2  OAM   0.020
 DH5  plan-2  NAF   0.020
 DH5  plan-2  CAG   0.020
 DH5  plan-2  OAA   0.020
 DH5  plan-2  CAH   0.020
 DH5  plan-2  NAI   0.020
 DH5  plan-2  HAU1  0.020
 DH5  plan-2  HAU2  0.020
 DH5  plan-2  HAF   0.020
 DH5  plan-3  SAJ   0.020
 DH5  plan-3  CAK   0.020
 DH5  plan-3  CAR   0.020
 DH5  plan-3  CAS   0.020
 DH5  plan-3  CAL   0.020
 DH5  plan-3  CAE   0.020
 DH5  plan-3  CAD   0.020
 DH5  plan-3  HAR   0.020
 DH5  plan-3  HAD   0.020
 DH5  plan-3  HAS   0.020
 DH5  plan-3  HAL   0.020
 DH5  plan-3  HAE   0.020

