# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 14:30:17 2020
#   Inital geometry file: a 67 line input string
#   Ligand name: [(2-amino-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC1=Nc2[nH]c(SCC(O)=O)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
 7PJ  7PJ  '[(2-amino-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]acetic acid'  ligand  22  16  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7PJ
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
 7PJ  C1   C  CR56   0  -0.087   1.3595   0.5288   0.0324
 7PJ  C2   C  CR56   0   0.477   1.7335  -0.8013   0.0173
 7PJ  C3   C  CR6    0   0.488   2.3750   1.5235   0.0380
 7PJ  C4   C  CR6    0   0.683   3.9092  -0.4081   0.0072
 7PJ  C5   C  CR5    0   0.289  -0.4521  -0.5689   0.0278
 7PJ  C6   C  C      0   0.443  -4.4720   0.2334   0.0012
 7PJ  C7   C  CH2    0  -0.683  -2.9542   0.4931   0.0059
 7PJ  N8   N  N      0  -0.503   2.9693  -1.3203   0.0012
 7PJ  N9   N  NR15   0  -0.686   0.5644  -1.4926   0.0146
 7PJ  N10  N  NR16   0  -0.721   3.6452   0.9299   0.0248
 7PJ  N11  N  N      0  -0.446  -0.0101   0.6536   0.0391
 7PJ  N12  N  NH2    0  -0.832   5.2018  -0.7749   0.0367
 7PJ  O13  O  O      0  -0.595  -4.8301  -0.9579   0.0345
 7PJ  O14  O  OC    -1  -0.602  -5.1840   1.2495  -0.0347
 7PJ  O15  O  O      0  -0.481   2.2614   2.7393   0.0526
 7PJ  S16  S  S2     0   0.027  -2.1109  -1.1079   0.0297
 7PJ  H1   H  HCH2   0   0.281  -2.6516   1.0560  -0.8780
 7PJ  H2   H  HCH2   0   0.282  -2.6632   1.0770   0.8801
 7PJ  H3   H  HNR5   0   0.422   0.4698  -2.4970   0.0031
 7PJ  H4   H  HNR6   0   0.423   4.4263   1.5728   0.0403
 7PJ  H6   H  HNH2   0   0.410   5.4063  -1.7433  -0.1434
 7PJ  H7   H  HNH2   0   0.412   5.9224  -0.1202  -0.2173

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
 7PJ  O13  C6   deloc     1.244  0.020  1.244
 7PJ  C6   O14  deloc     1.241  0.020  1.241
 7PJ  C6   C7   single    1.540  0.020  1.540
 7PJ  O15  C3   double    1.221  0.020  1.221
 7PJ  C7   S16  single    1.810  0.020  1.810
 7PJ  C3   C1   single    1.421  0.020  1.421
 7PJ  C3   N10  single    1.402  0.020  1.402
 7PJ  N11  C1   aromatic  1.375  0.020  1.375
 7PJ  N11  C5   aromatic  1.300  0.020  1.300
 7PJ  C1   C2   aromatic  1.382  0.020  1.382
 7PJ  N10  C4   single    1.364  0.020  1.364
 7PJ  S16  C5   single    1.744  0.020  1.744
 7PJ  C5   N9   aromatic  1.374  0.020  1.374
 7PJ  C2   N9   aromatic  1.358  0.020  1.358
 7PJ  C2   N8   single    1.340  0.020  1.340
 7PJ  C4   N8   double    1.310  0.020  1.310
 7PJ  C4   N12  single    1.344  0.020  1.344
 7PJ  C7   H1   single    0.970  0.020  1.090
 7PJ  C7   H2   single    0.970  0.020  1.090
 7PJ  N9   H3   single    0.860  0.020  1.020
 7PJ  N10  H4   single    0.860  0.020  1.020
 7PJ  N12  H6   single    0.890  0.020  1.040
 7PJ  N12  H7   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
 7PJ  N11  C1   C3   130.39  3.000
 7PJ  N11  C1   C2   110.91  3.000
 7PJ  C3   C1   C2   118.70  3.000
 7PJ  N9   C2   N8   126.62  3.000
 7PJ  N8   C2   C1   128.49  3.000
 7PJ  N9   C2   C1   104.89  3.000
 7PJ  O15  C3   N10  120.39  3.000
 7PJ  N10  C3   C1   110.54  3.000
 7PJ  O15  C3   C1   129.07  3.000
 7PJ  N12  C4   N10  116.97  3.000
 7PJ  N12  C4   N8   120.02  3.000
 7PJ  N10  C4   N8   122.98  3.000
 7PJ  S16  C5   N11  127.88  3.000
 7PJ  S16  C5   N9   119.74  3.000
 7PJ  N11  C5   N9   112.39  3.000
 7PJ  O14  C6   O13  128.27  3.000
 7PJ  O14  C6   C7   115.31  3.000
 7PJ  O13  C6   C7   116.42  3.000
 7PJ  H2   C7   H1   107.40  3.000
 7PJ  H2   C7   S16  109.80  3.000
 7PJ  H1   C7   S16  109.75  3.000
 7PJ  H2   C7   C6   110.83  3.000
 7PJ  H1   C7   C6   110.98  3.000
 7PJ  S16  C7   C6   108.07  3.000
 7PJ  C4   N8   C2   113.07  3.000
 7PJ  H3   N9   C5   126.88  3.000
 7PJ  H3   N9   C2   125.97  3.000
 7PJ  C5   N9   C2   107.14  3.000
 7PJ  H4   N10  C4   118.30  3.000
 7PJ  H4   N10  C3   115.48  3.000
 7PJ  C4   N10  C3   126.21  3.000
 7PJ  C5   N11  C1   104.67  3.000
 7PJ  H7   N12  H6   115.82  3.000
 7PJ  H7   N12  C4   120.38  3.000
 7PJ  H6   N12  C4   117.02  3.000
 7PJ  C7   S16  C5    99.78  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
 7PJ  CONST_01  N9   C5   N11  C1     0.00   0.0  0
 7PJ  CONST_02  C5   N9   C2   C1     0.00   0.0  0
 7PJ  CONST_03  C5   N11  C1   C2     0.00   0.0  0
 7PJ  CONST_04  N11  C5   N9   C2     0.00   0.0  0
 7PJ  CONST_05  N11  C1   C2   N9     0.00   0.0  0
 7PJ  CONST_06  C4   N10  C3   C1     0.00   0.0  0
 7PJ  CONST_07  N10  C4   N8   C2     0.00   0.0  0
 7PJ  CONST_08  N8   C4   N10  C3     0.00   0.0  0
 7PJ  CONST_09  S16  C5   N11  C1   180.00   0.0  0
 7PJ  CONST_10  S16  C5   N9   C2   180.00   0.0  0
 7PJ  CONST_11  N12  C4   N8   C2   180.00   0.0  0
 7PJ  CONST_12  N12  C4   N10  C3   180.00   0.0  0
 7PJ  CONST_13  O15  C3   N10  C4   180.00   0.0  0
 7PJ  CONST_14  H3   N9   C2   C1   180.00   0.0  0
 7PJ  CONST_15  H4   N10  C3   C1   180.00   0.0  0
 7PJ  CONST_16  H6   N12  C4   N8     0.00   0.0  0
 7PJ  Var_01    N11  C5   S16  C7     1.46  30.0  2
 7PJ  Var_02    C6   C7   S16  C5   179.87  30.0  1
 7PJ  Var_03    S16  C7   C6   O13    1.06  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
 7PJ  plan-1  C1   0.020
 7PJ  plan-1  C2   0.020
 7PJ  plan-1  C3   0.020
 7PJ  plan-1  C4   0.020
 7PJ  plan-1  C5   0.020
 7PJ  plan-1  N8   0.020
 7PJ  plan-1  N9   0.020
 7PJ  plan-1  N10  0.020
 7PJ  plan-1  N11  0.020
 7PJ  plan-1  N12  0.020
 7PJ  plan-1  O15  0.020
 7PJ  plan-1  S16  0.020
 7PJ  plan-1  H3   0.020
 7PJ  plan-1  H4   0.020
 7PJ  plan-1  H6   0.020
 7PJ  plan-1  H7   0.020
 7PJ  plan-2  C6   0.020
 7PJ  plan-2  C7   0.020
 7PJ  plan-2  O13  0.020
 7PJ  plan-2  O14  0.020

