# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 19:56:24 2020
#   Inital geometry file: a 91 line input string
#   Ligand name: 2-azanyl-8-[2-(4-bromophenyl)-2-oxidanylidene-ethyl]sulfanyl-1,9-dihydropurin-6-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC1=Nc2[nH]c(SCC(=O)c3ccc(Br)cc3)nc2C(=O)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
 5RZ  5RZ  2-azanyl-8-[2-(4-bromophenyl)-2-oxidanylidene-ethyl]sulfanyl-1,9-dihydropurin-6-one  ligand  32  22  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_5RZ
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
 5RZ  C1   C   CR16  0  -0.250   3.5255   1.8186   0.0202
 5RZ  C2   C   CR16  0  -0.283   2.3836  -0.2962   0.0387
 5RZ  C3   C   CR16  0  -0.214   4.7459   1.1701   0.0668
 5RZ  C4   C   CR16  0  -0.206   3.5989  -0.9601   0.0856
 5RZ  C5   C   CR6   0   0.003   2.3321   1.0959   0.0055
 5RZ  C6   C   CR56  0  -0.083  -4.1177  -0.6986  -0.1143
 5RZ  C7   C   CR6   0  -0.110   4.7711  -0.2187   0.0993
 5RZ  C8   C   CR56  0   0.481  -4.9951   0.3623   0.0065
 5RZ  C9   C   CR6   0   0.494  -4.6443  -2.0192  -0.1628
 5RZ  C10  C   CR6   0   0.689  -6.8223  -0.8802   0.0492
 5RZ  C11  C   CR5   0   0.299  -2.9108   1.0366  -0.0783
 5RZ  C12  C   C     0   0.393   1.0482   1.8372  -0.0420
 5RZ  C13  C   CH2   0  -0.703  -0.2284   1.0363  -0.0709
 5RZ  N14  N   N     0  -0.504  -6.3307   0.3341   0.0937
 5RZ  N15  N   NR15  0  -0.689  -4.2068   1.4691   0.0274
 5RZ  N16  N   NR16  0  -0.723  -6.0429  -1.9936  -0.0725
 5RZ  N17  N   N     0  -0.442  -2.8170  -0.2544  -0.1670
 5RZ  O19  O   O     0  -0.378   1.0130   3.0476  -0.0587
 5RZ  O20  O   O     0  -0.477  -4.0490  -3.0794  -0.2671
 5RZ  S21  S   S2    0   0.084  -1.6109   2.2004  -0.0877
 5RZ  BR1  BR  BR    0  -0.018   6.4275  -1.1097   0.1635
 5RZ  H1   H   HCR6  0   0.279   3.5067   2.8996  -0.0048
 5RZ  H2   H   HCR6  0   0.281   1.4817  -0.8937   0.0290
 5RZ  H3   H   HCR6  0   0.290   5.6604   1.7471   0.0780
 5RZ  H4   H   HCR6  0   0.292   3.6184  -2.0407   0.1110
 5RZ  H5   H   HCH2  0   0.326  -0.2607   0.3985  -0.9566
 5RZ  H6   H   HCH2  0   0.323  -0.2979   0.3848   0.8022
 5RZ  H7   H   HNR5  0   0.426  -4.5258   2.4218   0.1237
 5RZ  H8   H   HNR6  0   0.425  -6.4988  -2.8968  -0.1050
 5RZ  H10  H   HNH2  0   0.414  -8.5390  -1.9753   0.2745
 5RZ  H11  H   HNH2  0   0.412  -8.7215  -0.2778   0.3408
 5RZ  N18  N   NH2   0  -0.832  -8.1499  -1.0665   0.0893

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
 5RZ  N18  C10  single    1.341  0.020  1.341
 5RZ  N14  C10  double    1.311  0.020  1.311
 5RZ  N14  C8   single    1.339  0.020  1.339
 5RZ  C10  N16  single    1.364  0.020  1.364
 5RZ  C8   N15  aromatic  1.359  0.020  1.359
 5RZ  C8   C6   aromatic  1.382  0.020  1.382
 5RZ  N15  C11  aromatic  1.370  0.020  1.370
 5RZ  N16  C9   single    1.402  0.020  1.402
 5RZ  C6   C9   single    1.423  0.020  1.423
 5RZ  C6   N17  aromatic  1.375  0.020  1.375
 5RZ  C9   O20  double    1.220  0.020  1.220
 5RZ  C11  N17  aromatic  1.297  0.020  1.297
 5RZ  C11  S21  single    1.745  0.020  1.745
 5RZ  S21  C13  single    1.807  0.020  1.807
 5RZ  C3   C1   aromatic  1.383  0.020  1.383
 5RZ  C3   C7   aromatic  1.389  0.020  1.389
 5RZ  C1   C5   aromatic  1.395  0.020  1.395
 5RZ  BR1  C7   single    1.882  0.020  1.882
 5RZ  C7   C4   aromatic  1.387  0.020  1.387
 5RZ  C5   C2   aromatic  1.393  0.020  1.393
 5RZ  C5   C12  single    1.483  0.020  1.483
 5RZ  C4   C2   aromatic  1.386  0.020  1.386
 5RZ  C12  C13  single    1.507  0.020  1.507
 5RZ  C12  O19  double    1.211  0.020  1.211
 5RZ  C1   H1   single    0.930  0.020  1.080
 5RZ  C2   H2   single    0.930  0.020  1.080
 5RZ  C3   H3   single    0.930  0.020  1.080
 5RZ  C4   H4   single    0.930  0.020  1.080
 5RZ  C13  H5   single    0.970  0.020  1.090
 5RZ  C13  H6   single    0.970  0.020  1.090
 5RZ  N15  H7   single    0.860  0.020  1.020
 5RZ  N16  H8   single    0.860  0.020  1.020
 5RZ  N18  H10  single    0.890  0.020  1.040
 5RZ  N18  H11  single    0.890  0.020  1.040

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
 5RZ  H1   C1   C5   120.17  3.000
 5RZ  H1   C1   C3   119.00  3.000
 5RZ  C5   C1   C3   120.82  3.000
 5RZ  H2   C2   C5   121.38  3.000
 5RZ  H2   C2   C4   117.83  3.000
 5RZ  C5   C2   C4   120.79  3.000
 5RZ  H3   C3   C7   121.18  3.000
 5RZ  H3   C3   C1   119.77  3.000
 5RZ  C7   C3   C1   119.05  3.000
 5RZ  H4   C4   C7   121.25  3.000
 5RZ  H4   C4   C2   119.71  3.000
 5RZ  C7   C4   C2   119.04  3.000
 5RZ  C12  C5   C2   122.14  3.000
 5RZ  C12  C5   C1   118.80  3.000
 5RZ  C2   C5   C1   119.05  3.000
 5RZ  N17  C6   C9   130.44  3.000
 5RZ  N17  C6   C8   110.84  3.000
 5RZ  C9   C6   C8   118.72  3.000
 5RZ  BR1  C7   C4   119.41  3.000
 5RZ  C4   C7   C3   121.24  3.000
 5RZ  BR1  C7   C3   119.34  3.000
 5RZ  N15  C8   N14  126.50  3.000
 5RZ  N15  C8   C6   104.97  3.000
 5RZ  N14  C8   C6   128.53  3.000
 5RZ  O20  C9   N16  120.54  3.000
 5RZ  O20  C9   C6   128.96  3.000
 5RZ  N16  C9   C6   110.50  3.000
 5RZ  N18  C10  N16  117.05  3.000
 5RZ  N16  C10  N14  123.00  3.000
 5RZ  N18  C10  N14  119.92  3.000
 5RZ  S21  C11  N17  127.56  3.000
 5RZ  S21  C11  N15  119.64  3.000
 5RZ  N17  C11  N15  112.81  3.000
 5RZ  O19  C12  C13  120.41  3.000
 5RZ  O19  C12  C5   121.67  3.000
 5RZ  C13  C12  C5   117.92  3.000
 5RZ  H6   C13  H5   107.35  3.000
 5RZ  H6   C13  S21  110.07  3.000
 5RZ  H5   C13  S21  110.25  3.000
 5RZ  H6   C13  C12  110.84  3.000
 5RZ  H5   C13  C12  110.54  3.000
 5RZ  S21  C13  C12  107.80  3.000
 5RZ  C10  N14  C8   113.04  3.000
 5RZ  H7   N15  C11  127.17  3.000
 5RZ  H7   N15  C8   125.94  3.000
 5RZ  C11  N15  C8   106.88  3.000
 5RZ  H8   N16  C10  118.27  3.000
 5RZ  H8   N16  C9   115.53  3.000
 5RZ  C10  N16  C9   126.20  3.000
 5RZ  C11  N17  C6   104.50  3.000
 5RZ  C13  S21  C11   98.06  3.000
 5RZ  H11  N18  H10  116.27  3.000
 5RZ  H11  N18  C10  117.46  3.000
 5RZ  H10  N18  C10  120.92  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
 5RZ  CONST_01  C4   C7   C3   C1      0.00   0.0  0
 5RZ  CONST_02  C4   C2   C5   C1      0.00   0.0  0
 5RZ  CONST_03  C3   C1   C5   C2      0.00   0.0  0
 5RZ  CONST_04  C3   C7   C4   C2      0.00   0.0  0
 5RZ  CONST_05  C7   C3   C1   C5      0.00   0.0  0
 5RZ  CONST_06  C7   C4   C2   C5      0.00   0.0  0
 5RZ  CONST_07  C11  N15  C8   C6      0.00   0.0  0
 5RZ  CONST_08  N15  C11  N17  C6      0.00   0.0  0
 5RZ  CONST_09  N17  C11  N15  C8      0.00   0.0  0
 5RZ  CONST_10  C11  N17  C6   C8      0.00   0.0  0
 5RZ  CONST_11  N17  C6   C8   N15     0.00   0.0  0
 5RZ  CONST_12  C10  N16  C9   C6      0.00   0.0  0
 5RZ  CONST_13  N16  C10  N14  C8      0.00   0.0  0
 5RZ  CONST_14  N14  C10  N16  C9      0.00   0.0  0
 5RZ  CONST_15  BR1  C7   C3   C1    180.00   0.0  0
 5RZ  CONST_16  BR1  C7   C4   C2    180.00   0.0  0
 5RZ  CONST_17  C12  C5   C1   C3    180.00   0.0  0
 5RZ  CONST_18  C12  C5   C2   C4    180.00   0.0  0
 5RZ  CONST_19  S21  C11  N17  C6    180.00   0.0  0
 5RZ  CONST_20  S21  C11  N15  C8    180.00   0.0  0
 5RZ  CONST_21  N18  C10  N14  C8    180.00   0.0  0
 5RZ  CONST_22  N18  C10  N16  C9    180.00   0.0  0
 5RZ  CONST_23  O20  C9   N16  C10   180.00   0.0  0
 5RZ  CONST_24  H2   C2   C5   C1    180.00   0.0  0
 5RZ  CONST_25  H1   C1   C5   C2    180.00   0.0  0
 5RZ  CONST_26  H4   C4   C7   C3    180.00   0.0  0
 5RZ  CONST_27  H3   C3   C7   C4    180.00   0.0  0
 5RZ  CONST_28  H7   N15  C8   C6    180.00   0.0  0
 5RZ  CONST_29  H8   N16  C9   C6    180.00   0.0  0
 5RZ  CONST_30  H10  N18  C10  N14   180.00   0.0  0
 5RZ  CONST_31  H11  N18  C10  N14     0.00   0.0  0
 5RZ  Var_01    C13  C12  C5   C1    179.41  30.0  2
 5RZ  Var_02    N15  C11  S21  C13   174.50  30.0  2
 5RZ  Var_03    S21  C13  C12  C5    178.71  30.0  3
 5RZ  Var_04    C12  C13  S21  C11  -178.63  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
 5RZ  plan-1  C1   0.020
 5RZ  plan-1  C2   0.020
 5RZ  plan-1  C3   0.020
 5RZ  plan-1  C4   0.020
 5RZ  plan-1  C5   0.020
 5RZ  plan-1  C7   0.020
 5RZ  plan-1  C12  0.020
 5RZ  plan-1  BR1  0.020
 5RZ  plan-1  H1   0.020
 5RZ  plan-1  H2   0.020
 5RZ  plan-1  H3   0.020
 5RZ  plan-1  H4   0.020
 5RZ  plan-2  C6   0.020
 5RZ  plan-2  C8   0.020
 5RZ  plan-2  C9   0.020
 5RZ  plan-2  C10  0.020
 5RZ  plan-2  C11  0.020
 5RZ  plan-2  N14  0.020
 5RZ  plan-2  N15  0.020
 5RZ  plan-2  N16  0.020
 5RZ  plan-2  N17  0.020
 5RZ  plan-2  O20  0.020
 5RZ  plan-2  S21  0.020
 5RZ  plan-2  H7   0.020
 5RZ  plan-2  H8   0.020
 5RZ  plan-2  H10  0.020
 5RZ  plan-2  H11  0.020
 5RZ  plan-2  N18  0.020
 5RZ  plan-3  C5   0.020
 5RZ  plan-3  C12  0.020
 5RZ  plan-3  C13  0.020
 5RZ  plan-3  O19  0.020

