# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 07:34:37 2020
#   Inital geometry file: a 49 line input string
#   Ligand name: 8-methylsulfanyl-7~{H}-purin-6-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CSc1[nH]c2c(N)ncnc2n1
#
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
 8WT  8WT  8-methylsulfanyl-7~{H}-purin-6-amine  ligand  19  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_8WT
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
 8WT  C4  C  CR6   0   0.458  -2.2439  -0.7826  -0.0316
 8WT  C5  C  CR16  0   0.025  -2.6965   1.4726  -0.0105
 8WT  C6  C  CR56  0   0.302  -0.5506   0.9219   0.0040
 8WT  N1  N  NR15  0  -0.683   0.3053  -1.1019  -0.0181
 8WT  N2  N  NH2   0  -0.824  -2.6887  -2.0500  -0.0843
 8WT  C3  C  CR56  0   0.161  -0.8914  -0.4266  -0.0170
 8WT  N3  N  N     0  -0.466  -3.1317   0.2138  -0.0279
 8WT  C1  C  CH3   0  -0.761   3.7276   1.0136   0.0369
 8WT  C2  C  CR5   0   0.298   1.2726  -0.1554   0.0018
 8WT  N4  N  N     0  -0.449  -1.4530   1.9088   0.0079
 8WT  N5  N  N     0  -0.464   0.8055   1.0687   0.0162
 8WT  H1  H  HCR6  0   0.250  -3.4732   2.2299  -0.0092
 8WT  H2  H  HNR5  0   0.430   0.4488  -2.0998  -0.0356
 8WT  H3  H  HNH2  0   0.405  -2.0785  -2.8178   0.1355
 8WT  H4  H  HNH2  0   0.401  -3.6715  -2.2114   0.0602
 8WT  H5  H  HCH3  0   0.289   4.7989   0.8259   0.0326
 8WT  H6  H  HCH3  0   0.283   3.4586   1.5913  -0.8428
 8WT  H7  H  HCH3  0   0.283   3.4590   1.5548   0.9398
 8WT  S1  S  S2    0   0.061   2.9472  -0.6136   0.0030

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
 8WT  C5  N3  aromatic  1.332  0.020  1.332
 8WT  C5  N4  aromatic  1.318  0.020  1.318
 8WT  N3  C4  aromatic  1.335  0.020  1.335
 8WT  N4  C6  aromatic  1.337  0.020  1.337
 8WT  C4  N2  single    1.344  0.020  1.344
 8WT  C4  C3  aromatic  1.399  0.020  1.399
 8WT  C6  C3  aromatic  1.391  0.020  1.391
 8WT  C6  N5  aromatic  1.364  0.020  1.364
 8WT  C3  N1  aromatic  1.374  0.020  1.374
 8WT  N5  C2  aromatic  1.310  0.020  1.310
 8WT  N1  C2  aromatic  1.353  0.020  1.353
 8WT  C2  S1  single    1.736  0.020  1.736
 8WT  S1  C1  single    1.805  0.020  1.805
 8WT  C5  H1  single    0.930  0.020  1.080
 8WT  N1  H2  single    0.860  0.020  1.020
 8WT  N2  H3  single    0.890  0.020  1.040
 8WT  N2  H4  single    0.890  0.020  1.040
 8WT  C1  H5  single    0.970  0.020  1.090
 8WT  C1  H6  single    0.970  0.020  1.090
 8WT  C1  H7  single    0.970  0.020  1.090

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
 8WT  N3  C4  C3  116.95  3.000
 8WT  C3  C4  N2  124.08  3.000
 8WT  N3  C4  N2  118.95  3.000
 8WT  H1  C5  N4  116.39  3.000
 8WT  H1  C5  N3  115.20  3.000
 8WT  N4  C5  N3  128.41  3.000
 8WT  N5  C6  N4  126.26  3.000
 8WT  N5  C6  C3  110.37  3.000
 8WT  N4  C6  C3  123.38  3.000
 8WT  H2  N1  C2  126.20  3.000
 8WT  H2  N1  C3  127.61  3.000
 8WT  C2  N1  C3  106.19  3.000
 8WT  H4  N2  H3  116.04  3.000
 8WT  H4  N2  C4  117.95  3.000
 8WT  H3  N2  C4  120.72  3.000
 8WT  N1  C3  C6  105.25  3.000
 8WT  N1  C3  C4  135.81  3.000
 8WT  C6  C3  C4  118.93  3.000
 8WT  C5  N3  C4  119.23  3.000
 8WT  H7  C1  H6  110.30  3.000
 8WT  H7  C1  H5  109.44  3.000
 8WT  H6  C1  H5  109.42  3.000
 8WT  H7  C1  S1  110.97  3.000
 8WT  H6  C1  S1  110.93  3.000
 8WT  H5  C1  S1  105.68  3.000
 8WT  N5  C2  S1  126.19  3.000
 8WT  S1  C2  N1  120.32  3.000
 8WT  N5  C2  N1  113.49  3.000
 8WT  C6  N4  C5  113.10  3.000
 8WT  C2  N5  C6  104.70  3.000
 8WT  C2  S1  C1  100.32  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
 8WT  CONST_01  N4  C5  N3  C4     0.00   0.0  0
 8WT  CONST_02  N4  C6  C3  C4     0.00   0.0  0
 8WT  CONST_03  N5  C6  C3  C4   180.00   0.0  0
 8WT  CONST_04  C2  N1  C3  C4   180.00   0.0  0
 8WT  CONST_05  C3  C4  N3  C5     0.00   0.0  0
 8WT  CONST_06  C3  C6  N4  C5     0.00   0.0  0
 8WT  CONST_07  N5  C6  N4  C5   180.00   0.0  0
 8WT  CONST_08  N3  C5  N4  C6     0.00   0.0  0
 8WT  CONST_09  N3  C4  C3  C6     0.00   0.0  0
 8WT  CONST_10  C2  N1  C3  C6     0.00   0.0  0
 8WT  CONST_11  N1  C2  N5  C6     0.00   0.0  0
 8WT  CONST_12  N3  C4  C3  N1   180.00   0.0  0
 8WT  CONST_13  N4  C6  C3  N1   180.00   0.0  0
 8WT  CONST_14  N5  C6  C3  N1     0.00   0.0  0
 8WT  CONST_15  C2  N5  C6  C3     0.00   0.0  0
 8WT  CONST_16  N5  C2  N1  C3     0.00   0.0  0
 8WT  CONST_17  N4  C6  N5  C2   180.00   0.0  0
 8WT  CONST_18  N2  C4  N3  C5   180.00   0.0  0
 8WT  CONST_19  N2  C4  C3  C6   180.00   0.0  0
 8WT  CONST_20  S1  C2  N5  C6   180.00   0.0  0
 8WT  CONST_21  N2  C4  C3  N1     0.00   0.0  0
 8WT  CONST_22  S1  C2  N1  C3   180.00   0.0  0
 8WT  CONST_23  H1  C5  N3  C4   180.00   0.0  0
 8WT  CONST_24  H2  N1  C3  C4     0.00   0.0  0
 8WT  CONST_26  H4  N2  C4  C3   180.00   0.0  0
 8WT  Var_01    N5  C2  S1  C1     0.28  30.0  1
 8WT  Var_02    H5  C1  S1  C2  -179.62  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
 8WT  plan-1  C4  0.020
 8WT  plan-1  C5  0.020
 8WT  plan-1  C6  0.020
 8WT  plan-1  N1  0.020
 8WT  plan-1  N2  0.020
 8WT  plan-1  C3  0.020
 8WT  plan-1  N3  0.020
 8WT  plan-1  C2  0.020
 8WT  plan-1  N4  0.020
 8WT  plan-1  N5  0.020
 8WT  plan-1  H1  0.020
 8WT  plan-1  H2  0.020
 8WT  plan-1  S1  0.020
 8WT  plan-2  C4  0.020
 8WT  plan-2  N2  0.020
 8WT  plan-2  H3  0.020
 8WT  plan-2  H4  0.020

