# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 00:56:44 2020
#   Inital geometry file: a 52 line input string
#   Ligand name: 8-sulfanylidene-7,9-dihydro-3H-purine-2,6-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1NC(=O)C2=C(N1)NC(=S)N2
#
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
 8TX  8TX  8-sulfanylidene-7,9-dihydro-3H-purine-2,6-dione  ligand  16  12  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_8TX
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
 8TX  N1   N  NR16  0  -0.734  -2.3893   0.6050  -0.0051
 8TX  C2   C  CR6   0   0.680  -2.4783  -0.7692   0.0371
 8TX  O2   O  O     0  -0.462  -3.5365  -1.3573   0.0508
 8TX  N3   N  NR16  0  -0.733  -1.2682  -1.4261   0.0621
 8TX  C4   C  CR56  0   0.642  -0.1154  -0.7224   0.0467
 8TX  C5   C  CR56  0   0.093  -0.0666   0.6350   0.0073
 8TX  C6   C  CR6   0   0.544  -1.2568   1.4189  -0.0245
 8TX  O6   O  O     0  -0.448  -1.3383   2.6304  -0.0638
 8TX  N7   N  NR15  0  -0.650   1.2732   0.9732  -0.0003
 8TX  C8   C  CR5   0   0.344   2.0393  -0.1286   0.0348
 8TX  S8   S  S1    0  -0.389   3.7002  -0.2381   0.0458
 8TX  N9   N  NR15  0  -0.654   1.1569  -1.1814   0.0631
 8TX  HN1  H  HNR6  0   0.435  -3.2800   1.0864  -0.0285
 8TX  HN3  H  HNR6  0   0.449  -1.2745  -2.4362   0.0930
 8TX  HN7  H  HNR5  0   0.438   1.6458   1.9100  -0.0256
 8TX  HN9  H  HNR5  0   0.446   1.4494  -2.1476   0.0907

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
 8TX  N1  C2   single  1.378  0.020  1.378
 8TX  N1  C6   single  1.395  0.020  1.395
 8TX  C2  O2   double  1.211  0.020  1.211
 8TX  C2  N3   single  1.377  0.020  1.377
 8TX  N3  C4   single  1.351  0.020  1.351
 8TX  C4  C5   double  1.359  0.020  1.359
 8TX  C4  N9   single  1.353  0.020  1.353
 8TX  C5  C6   single  1.426  0.020  1.426
 8TX  C5  N7   single  1.382  0.020  1.382
 8TX  C6  O6   double  1.215  0.020  1.215
 8TX  N7  C8   single  1.342  0.020  1.342
 8TX  C8  S8   double  1.665  0.020  1.665
 8TX  C8  N9   single  1.374  0.020  1.374
 8TX  N1  HN1  single  0.860  0.020  1.020
 8TX  N3  HN3  single  0.860  0.020  1.020
 8TX  N7  HN7  single  0.860  0.020  1.020
 8TX  N9  HN9  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
 8TX  HN1  N1  C6  115.88  3.000
 8TX  HN1  N1  C2  114.71  3.000
 8TX  C6   N1  C2  129.41  3.000
 8TX  N3   C2  O2  122.42  3.000
 8TX  N3   C2  N1  114.81  3.000
 8TX  O2   C2  N1  122.77  3.000
 8TX  HN3  N3  C4  121.76  3.000
 8TX  HN3  N3  C2  118.16  3.000
 8TX  C4   N3  C2  120.08  3.000
 8TX  N9   C4  C5  107.79  3.000
 8TX  N9   C4  N3  128.74  3.000
 8TX  C5   C4  N3  123.46  3.000
 8TX  N7   C5  C6  132.44  3.000
 8TX  N7   C5  C4  106.23  3.000
 8TX  C6   C5  C4  121.33  3.000
 8TX  O6   C6  C5  127.24  3.000
 8TX  O6   C6  N1  121.86  3.000
 8TX  C5   C6  N1  110.90  3.000
 8TX  HN7  N7  C8  123.52  3.000
 8TX  HN7  N7  C5  125.86  3.000
 8TX  C8   N7  C5  110.63  3.000
 8TX  N9   C8  S8  126.18  3.000
 8TX  N9   C8  N7  105.24  3.000
 8TX  S8   C8  N7  128.58  3.000
 8TX  HN9  N9  C8  123.21  3.000
 8TX  HN9  N9  C4  126.69  3.000
 8TX  C8   N9  C4  110.10  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
 8TX  CONST_01  C4   N3  C2  N1    0.00  0.0  0
 8TX  CONST_02  C5   C4  N3  C2    0.00  0.0  0
 8TX  CONST_03  N9   C4  N3  C2  180.00  0.0  0
 8TX  CONST_04  C6   N1  C2  N3    0.00  0.0  0
 8TX  CONST_05  C8   N9  C4  N3  180.00  0.0  0
 8TX  CONST_06  C8   N7  C5  C4    0.00  0.0  0
 8TX  CONST_07  N7   C8  N9  C4    0.00  0.0  0
 8TX  CONST_08  C8   N9  C4  C5    0.00  0.0  0
 8TX  CONST_09  N9   C8  N7  C5    0.00  0.0  0
 8TX  CONST_10  N9   C4  C5  N7    0.00  0.0  0
 8TX  CONST_11  C6   N1  C2  O2  180.00  0.0  0
 8TX  CONST_12  C4   N3  C2  O2  180.00  0.0  0
 8TX  CONST_13  S8   C8  N9  C4  180.00  0.0  0
 8TX  CONST_14  S8   C8  N7  C5  180.00  0.0  0
 8TX  CONST_15  HN3  N3  C2  N1  180.00  0.0  0
 8TX  CONST_16  HN1  N1  C2  N3  180.00  0.0  0
 8TX  CONST_17  HN9  N9  C4  N3    0.00  0.0  0
 8TX  CONST_18  HN7  N7  C5  C4  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
 8TX  plan-1  N1   0.020
 8TX  plan-1  C2   0.020
 8TX  plan-1  O2   0.020
 8TX  plan-1  N3   0.020
 8TX  plan-1  C4   0.020
 8TX  plan-1  C5   0.020
 8TX  plan-1  C6   0.020
 8TX  plan-1  O6   0.020
 8TX  plan-1  N7   0.020
 8TX  plan-1  C8   0.020
 8TX  plan-1  S8   0.020
 8TX  plan-1  N9   0.020
 8TX  plan-1  HN1  0.020
 8TX  plan-1  HN3  0.020
 8TX  plan-1  HN7  0.020
 8TX  plan-1  HN9  0.020

