# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 11:11:52 2020
#   Inital geometry file: a 81 line input string
#   Ligand name: 6-(2-phenylethylsulfanyl)-7~{H}-purin-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1nc(SCCc2ccccc2)c3[nH]cnc3n1
#
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
 8WW  8WW  6-(2-phenylethylsulfanyl)-7~{H}-purin-2-amine  ligand  32  19  .  2022-07-24  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_8WW
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
 8WW  N1   N  NH2   0  -0.828  -0.9738   2.6196  -1.4125
 8WW  N3   N  NR15  0  -0.653  -3.6927  -1.4680   0.6616
 8WW  C4   C  CH2   0  -0.489   1.8670  -1.0390   0.0926
 8WW  C5   C  CR6   0   0.118   3.2062  -0.3634  -0.0089
 8WW  C6   C  CR16  0  -0.304   3.2948   0.9520  -0.4628
 8WW  C7   C  CR16  0  -0.241   4.5202   1.5992  -0.5313
 8WW  C8   C  CR16  0  -0.270   5.6791   0.9384  -0.1415
 8WW  C10  C  CR16  0  -0.311   4.3728  -1.0137   0.3840
 8WW  C13  C  CR56  0   0.309  -3.4625   0.3396  -0.5728
 8WW  C1   C  CR6   0   0.515  -1.6129   1.5449  -0.8842
 8WW  N2   N  N     0  -0.470  -0.8636   0.7579  -0.0846
 8WW  C2   C  CR6   0   0.070  -1.4211  -0.2825   0.4966
 8WW  S1   S  S2    0   0.070  -0.4980  -1.3334   1.5465
 8WW  C3   C  CH2   0  -0.571   1.1740  -0.6499   1.3951
 8WW  C9   C  CR16  0  -0.239   5.6019  -0.3697   0.3175
 8WW  C11  C  CR56  0   0.245  -2.7693  -0.5328   0.2710
 8WW  C12  C  CR15  0   0.116  -4.8482  -1.1289   0.0618
 8WW  N4   N  N     0  -0.465  -4.7621  -0.0557  -0.6869
 8WW  N5   N  N     0  -0.482  -2.8993   1.3893  -1.1659
 8WW  H1   H  HNH2  0   0.394   0.0315   2.5977  -1.4256
 8WW  H2   H  HNH2  0   0.390  -1.4078   3.0728  -2.1988
 8WW  H3   H  HNR5  0   0.430  -3.5568  -2.2611   1.2687
 8WW  H4   H  HCH2  0   0.264   1.2412  -0.7456  -0.7507
 8WW  H5   H  HCH2  0   0.256   1.9828  -2.1232   0.0529
 8WW  H6   H  HCR6  0   0.252   2.3915   1.4692  -0.7679
 8WW  H7   H  HCR6  0   0.254   4.5727   2.6182  -0.8932
 8WW  H8   H  HCR6  0   0.254   6.6367   1.4396  -0.2002
 8WW  H9   H  HCR6  0   0.248   4.3204  -2.0365   0.7395
 8WW  H10  H  HCH2  0   0.299   1.7120  -1.0470   2.2571
 8WW  H11  H  HCH2  0   0.293   1.1135   0.4316   1.5078
 8WW  H12  H  HCR6  0   0.254   6.5010  -0.8919   0.6190
 8WW  H13  H  HCR5  0   0.295  -5.7449  -1.7116   0.2083

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
 8WW  N1   C1   single    1.357  0.020  1.357
 8WW  C4   C3   single    1.526  0.020  1.526
 8WW  C4   C5   single    1.503  0.020  1.503
 8WW  C3   S1   single    1.813  0.020  1.813
 8WW  C6   C5   aromatic  1.394  0.020  1.394
 8WW  C6   C7   aromatic  1.387  0.020  1.387
 8WW  C1   N2   aromatic  1.349  0.020  1.349
 8WW  C1   N5   aromatic  1.326  0.020  1.326
 8WW  N2   C2   aromatic  1.316  0.020  1.316
 8WW  C5   C10  aromatic  1.392  0.020  1.392
 8WW  C7   C8   aromatic  1.390  0.020  1.390
 8WW  N5   C13  aromatic  1.331  0.020  1.331
 8WW  C2   S1   single    1.749  0.020  1.749
 8WW  C2   C11  aromatic  1.390  0.020  1.390
 8WW  C10  C9   aromatic  1.389  0.020  1.389
 8WW  C8   C9   aromatic  1.388  0.020  1.388
 8WW  C13  C11  aromatic  1.398  0.020  1.398
 8WW  C13  N4   aromatic  1.363  0.020  1.363
 8WW  C11  N3   aromatic  1.371  0.020  1.371
 8WW  N4   C12  aromatic  1.311  0.020  1.311
 8WW  N3   C12  aromatic  1.345  0.020  1.345
 8WW  N1   H1   single    0.890  0.020  1.040
 8WW  N1   H2   single    0.890  0.020  1.040
 8WW  N3   H3   single    0.860  0.020  1.020
 8WW  C4   H4   single    0.970  0.020  1.090
 8WW  C4   H5   single    0.970  0.020  1.090
 8WW  C6   H6   single    0.930  0.020  1.080
 8WW  C7   H7   single    0.930  0.020  1.080
 8WW  C8   H8   single    0.930  0.020  1.080
 8WW  C10  H9   single    0.930  0.020  1.080
 8WW  C3   H10  single    0.970  0.020  1.090
 8WW  C3   H11  single    0.970  0.020  1.090
 8WW  C9   H12  single    0.930  0.020  1.080
 8WW  C12  H13  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
 8WW  H2   N1   H1   115.53  3.000
 8WW  H2   N1   C1   117.24  3.000
 8WW  H1   N1   C1   117.29  3.000
 8WW  H3   N3   C12  125.64  3.000
 8WW  H3   N3   C11  128.14  3.000
 8WW  C12  N3   C11  106.23  3.000
 8WW  H5   C4   H4   107.47  3.000
 8WW  H5   C4   C3   109.43  3.000
 8WW  H4   C4   C3   109.32  3.000
 8WW  H5   C4   C5   110.46  3.000
 8WW  H4   C4   C5   109.76  3.000
 8WW  C3   C4   C5   110.34  3.000
 8WW  C10  C5   C6   118.64  3.000
 8WW  C10  C5   C4   121.16  3.000
 8WW  C6   C5   C4   120.17  3.000
 8WW  H6   C6   C7   119.95  3.000
 8WW  H6   C6   C5   119.23  3.000
 8WW  C7   C6   C5   120.81  3.000
 8WW  H7   C7   C8   120.06  3.000
 8WW  H7   C7   C6   119.89  3.000
 8WW  C8   C7   C6   120.05  3.000
 8WW  H8   C8   C9   120.22  3.000
 8WW  H8   C8   C7   120.15  3.000
 8WW  C9   C8   C7   119.62  3.000
 8WW  H9   C10  C9   119.73  3.000
 8WW  H9   C10  C5   119.52  3.000
 8WW  C9   C10  C5   120.75  3.000
 8WW  N5   C13  N4   126.51  3.000
 8WW  N4   C13  C11  110.02  3.000
 8WW  N5   C13  C11  123.47  3.000
 8WW  N5   C1   N2   126.60  3.000
 8WW  N5   C1   N1   117.84  3.000
 8WW  N2   C1   N1   115.53  3.000
 8WW  C2   N2   C1   119.19  3.000
 8WW  C11  C2   S1   120.08  3.000
 8WW  C11  C2   N2   118.81  3.000
 8WW  S1   C2   N2   121.11  3.000
 8WW  C3   S1   C2   102.13  3.000
 8WW  H11  C3   H10  107.89  3.000
 8WW  H11  C3   S1   108.33  3.000
 8WW  H10  C3   S1   104.57  3.000
 8WW  H11  C3   C4   111.52  3.000
 8WW  H10  C3   C4   110.96  3.000
 8WW  S1   C3   C4   113.21  3.000
 8WW  H12  C9   C10  119.86  3.000
 8WW  H12  C9   C8   120.03  3.000
 8WW  C10  C9   C8   120.12  3.000
 8WW  C2   C11  C13  117.82  3.000
 8WW  C13  C11  N3   105.29  3.000
 8WW  C2   C11  N3   136.88  3.000
 8WW  H13  C12  N4   125.01  3.000
 8WW  H13  C12  N3   121.13  3.000
 8WW  N4   C12  N3   113.86  3.000
 8WW  C12  N4   C13  104.60  3.000
 8WW  C1   N5   C13  114.11  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
 8WW  CONST_01  N2   C2   C11  N3   180.00   0.0  0
 8WW  CONST_02  N5   C13  C11  N3   180.00   0.0  0
 8WW  CONST_03  N4   C13  C11  N3     0.00   0.0  0
 8WW  CONST_04  C13  N4   C12  N3     0.00   0.0  0
 8WW  CONST_05  C8   C7   C6   C5     0.00   0.0  0
 8WW  CONST_06  C8   C9   C10  C5     0.00   0.0  0
 8WW  CONST_07  C9   C10  C5   C6     0.00   0.0  0
 8WW  CONST_08  C9   C8   C7   C6     0.00   0.0  0
 8WW  CONST_09  C10  C5   C6   C7     0.00   0.0  0
 8WW  CONST_10  C10  C9   C8   C7     0.00   0.0  0
 8WW  CONST_11  N2   C1   N5   C13    0.00   0.0  0
 8WW  CONST_12  N2   C2   C11  C13    0.00   0.0  0
 8WW  CONST_13  C12  N3   C11  C13    0.00   0.0  0
 8WW  CONST_14  C11  C2   N2   C1     0.00   0.0  0
 8WW  CONST_15  C11  C13  N5   C1     0.00   0.0  0
 8WW  CONST_16  N4   C13  N5   C1   180.00   0.0  0
 8WW  CONST_17  N5   C1   N2   C2     0.00   0.0  0
 8WW  CONST_18  N5   C13  C11  C2     0.00   0.0  0
 8WW  CONST_19  N4   C13  C11  C2   180.00   0.0  0
 8WW  CONST_20  C12  N3   C11  C2   180.00   0.0  0
 8WW  CONST_21  C12  N4   C13  C11    0.00   0.0  0
 8WW  CONST_22  N4   C12  N3   C11    0.00   0.0  0
 8WW  CONST_23  N5   C13  N4   C12  180.00   0.0  0
 8WW  CONST_24  C2   N2   C1   N1   180.00   0.0  0
 8WW  CONST_25  C13  N5   C1   N1   180.00   0.0  0
 8WW  CONST_26  S1   C2   C11  N3     0.00   0.0  0
 8WW  CONST_27  C7   C6   C5   C4   180.00   0.0  0
 8WW  CONST_28  C9   C10  C5   C4   180.00   0.0  0
 8WW  CONST_29  S1   C2   C11  C13  180.00   0.0  0
 8WW  CONST_30  S1   C2   N2   C1   180.00   0.0  0
 8WW  CONST_31  H7   C7   C6   C5   180.00   0.0  0
 8WW  CONST_32  H12  C9   C10  C5   180.00   0.0  0
 8WW  CONST_33  H9   C10  C5   C6   180.00   0.0  0
 8WW  CONST_34  H8   C8   C7   C6   180.00   0.0  0
 8WW  CONST_35  H6   C6   C7   C8   180.00   0.0  0
 8WW  CONST_36  H3   N3   C11  C13  180.00   0.0  0
 8WW  CONST_37  H13  C12  N4   C13  180.00   0.0  0
 8WW  Var_01    C3   C4   C5   C6   -82.31  30.0  2
 8WW  Var_02    C11  C2   S1   C3   176.00  30.0  2
 8WW  Var_03    S1   C3   C4   C5   176.10  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
 8WW  plan-1  C4   0.020
 8WW  plan-1  C5   0.020
 8WW  plan-1  C6   0.020
 8WW  plan-1  C7   0.020
 8WW  plan-1  C8   0.020
 8WW  plan-1  C10  0.020
 8WW  plan-1  C9   0.020
 8WW  plan-1  H6   0.020
 8WW  plan-1  H7   0.020
 8WW  plan-1  H8   0.020
 8WW  plan-1  H9   0.020
 8WW  plan-1  H12  0.020
 8WW  plan-2  N1   0.020
 8WW  plan-2  N3   0.020
 8WW  plan-2  C13  0.020
 8WW  plan-2  C1   0.020
 8WW  plan-2  N2   0.020
 8WW  plan-2  C2   0.020
 8WW  plan-2  S1   0.020
 8WW  plan-2  C11  0.020
 8WW  plan-2  C12  0.020
 8WW  plan-2  N4   0.020
 8WW  plan-2  N5   0.020
 8WW  plan-2  H3   0.020
 8WW  plan-2  H13  0.020
 8WW  plan-3  N1   0.020
 8WW  plan-3  C1   0.020
 8WW  plan-3  H1   0.020
 8WW  plan-3  H2   0.020

