# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 19:02:38 2020
#   Inital geometry file: a 84 line input string
#   Ligand name: 2-azanyl-8-[(4-fluorophenyl)methylsulfanyl]-1,7-dihydropurin-6-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC1=Nc2nc([nH]c2C(=O)N1)SCc3ccc(F)cc3
#
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
 5RW  5RW  2-azanyl-8-[(4-fluorophenyl)methylsulfanyl]-1,7-dihydropurin-6-one  ligand  30  20  .  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_5RW
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
 5RW  C1   C  CR16  0  -0.265  -3.8227  -0.4625   1.1906
 5RW  C2   C  CR16  0  -0.262  -3.7668  -0.3612  -1.2044
 5RW  C3   C  CR16  0  -0.396  -5.1924  -0.2425   1.1781
 5RW  C4   C  CR16  0  -0.396  -5.1350  -0.1395  -1.2382
 5RW  C5   C  CR6   0   0.079  -3.0975  -0.5293   0.0048
 5RW  C6   C  CR6   0   0.520  -5.8229  -0.0840  -0.0409
 5RW  C7   C  CR56  0   0.067   3.0022   0.7310  -0.0149
 5RW  C8   C  CR56  0   0.316   2.6682  -0.6105  -0.0031
 5RW  C9   C  CR5   0   0.309   0.8430   0.4699   0.0210
 5RW  C10  C  CR6   0   0.509   4.3482   1.1664  -0.0447
 5RW  C11  C  CR6   0   0.670   4.8052  -1.2517  -0.0404
 5RW  C12  C  CH2   0  -0.619  -1.6150  -0.7441   0.0280
 5RW  N13  N  NR15  0  -0.669   1.8059   1.4091   0.0006
 5RW  N14  N  N     0  -0.505   3.5548  -1.6268  -0.0113
 5RW  N15  N  N     0  -0.471   1.3169  -0.7584   0.0197
 5RW  N16  N  NR16  0  -0.720   5.1982   0.0590  -0.0563
 5RW  N17  N  NH2   0  -0.835   5.7847  -2.1725  -0.0979
 5RW  O18  O  O     0  -0.481   4.7869   2.3072  -0.0607
 5RW  F19  F  F     0  -0.314  -7.1479   0.1270  -0.0638
 5RW  S20  S  S2    0   0.072  -0.8394   0.9096   0.0426
 5RW  H1   H  HCR6  0   0.270  -3.3165  -0.5915   2.1394
 5RW  H2   H  HCR6  0   0.270  -3.2160  -0.4096  -2.1358
 5RW  H3   H  HCR6  0   0.283  -5.7575  -0.1951   2.0997
 5RW  H4   H  HCR6  0   0.283  -5.6553  -0.0125  -2.1783
 5RW  H5   H  HCH2  0   0.305  -1.2979  -1.2857   0.9171
 5RW  H6   H  HCH2  0   0.306  -1.2690  -1.2817  -0.8529
 5RW  H7   H  HNR5  0   0.429   1.6795   2.4096  -0.0031
 5RW  H9   H  HNR6  0   0.426   6.1885   0.2654  -0.0909
 5RW  H10  H  HNH2  0   0.408   5.5248  -3.1277   0.0801
 5RW  H11  H  HNH2  0   0.411   6.7352  -1.9263   0.1202

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
 5RW  C12  C5   single    1.498  0.020  1.498
 5RW  C12  S20  single    1.827  0.020  1.827
 5RW  C2   C4   aromatic  1.386  0.020  1.386
 5RW  C2   C5   aromatic  1.392  0.020  1.392
 5RW  C4   C6   aromatic  1.382  0.020  1.382
 5RW  C5   C1   aromatic  1.392  0.020  1.392
 5RW  C6   F19  single    1.342  0.020  1.342
 5RW  C6   C3   aromatic  1.381  0.020  1.381
 5RW  C1   C3   aromatic  1.387  0.020  1.387
 5RW  O18  C10  double    1.222  0.020  1.222
 5RW  S20  C9   single    1.739  0.020  1.739
 5RW  N13  C9   aromatic  1.345  0.020  1.345
 5RW  N13  C7   aromatic  1.375  0.020  1.375
 5RW  C9   N15  aromatic  1.316  0.020  1.316
 5RW  C10  C7   single    1.415  0.020  1.415
 5RW  C10  N16  single    1.396  0.020  1.396
 5RW  C7   C8   aromatic  1.383  0.020  1.383
 5RW  N16  C11  single    1.368  0.020  1.368
 5RW  N15  C8   aromatic  1.360  0.020  1.360
 5RW  C8   N14  single    1.349  0.020  1.349
 5RW  C11  N14  double    1.306  0.020  1.306
 5RW  C11  N17  single    1.346  0.020  1.346
 5RW  C1   H1   single    0.930  0.020  1.080
 5RW  C2   H2   single    0.930  0.020  1.080
 5RW  C3   H3   single    0.930  0.020  1.080
 5RW  C4   H4   single    0.930  0.020  1.080
 5RW  C12  H5   single    0.970  0.020  1.090
 5RW  C12  H6   single    0.970  0.020  1.090
 5RW  N13  H7   single    0.860  0.020  1.020
 5RW  N16  H9   single    0.860  0.020  1.020
 5RW  N17  H10  single    0.890  0.020  1.040
 5RW  N17  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
 5RW  H1   C1   C5   119.82  3.000
 5RW  H1   C1   C3   119.22  3.000
 5RW  C5   C1   C3   120.96  3.000
 5RW  H2   C2   C5   119.80  3.000
 5RW  H2   C2   C4   119.21  3.000
 5RW  C5   C2   C4   120.99  3.000
 5RW  H3   C3   C6   120.54  3.000
 5RW  H3   C3   C1   120.99  3.000
 5RW  C6   C3   C1   118.48  3.000
 5RW  H4   C4   C6   120.58  3.000
 5RW  H4   C4   C2   120.97  3.000
 5RW  C6   C4   C2   118.46  3.000
 5RW  C12  C5   C2   120.43  3.000
 5RW  C2   C5   C1   118.93  3.000
 5RW  C12  C5   C1   120.62  3.000
 5RW  F19  C6   C4   118.88  3.000
 5RW  F19  C6   C3   118.94  3.000
 5RW  C4   C6   C3   122.19  3.000
 5RW  N13  C7   C10  132.53  3.000
 5RW  C10  C7   C8   121.90  3.000
 5RW  N13  C7   C8   105.56  3.000
 5RW  N15  C8   N14  124.86  3.000
 5RW  N14  C8   C7   124.91  3.000
 5RW  N15  C8   C7   110.23  3.000
 5RW  S20  C9   N15  125.74  3.000
 5RW  N15  C9   N13  113.19  3.000
 5RW  S20  C9   N13  121.07  3.000
 5RW  O18  C10  N16  121.45  3.000
 5RW  N16  C10  C7   109.59  3.000
 5RW  O18  C10  C7   128.97  3.000
 5RW  N17  C11  N16  116.48  3.000
 5RW  N17  C11  N14  120.10  3.000
 5RW  N16  C11  N14  123.39  3.000
 5RW  H6   C12  H5   108.82  3.000
 5RW  H6   C12  S20  108.58  3.000
 5RW  H5   C12  S20  108.68  3.000
 5RW  H6   C12  C5   111.89  3.000
 5RW  H5   C12  C5   111.86  3.000
 5RW  S20  C12  C5   106.89  3.000
 5RW  H7   N13  C9   127.08  3.000
 5RW  H7   N13  C7   126.74  3.000
 5RW  C9   N13  C7   106.17  3.000
 5RW  C11  N14  C8   114.41  3.000
 5RW  C9   N15  C8   104.85  3.000
 5RW  H9   N16  C11  118.47  3.000
 5RW  H9   N16  C10  115.73  3.000
 5RW  C11  N16  C10  125.79  3.000
 5RW  H11  N17  H10  115.99  3.000
 5RW  H11  N17  C11  120.74  3.000
 5RW  H10  N17  C11  117.02  3.000
 5RW  C12  S20  C9   100.47  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
 5RW  CONST_01  C4   C2   C5   C1     0.00   0.0  0
 5RW  CONST_02  C4   C6   C3   C1     0.00   0.0  0
 5RW  CONST_03  C3   C6   C4   C2     0.00   0.0  0
 5RW  CONST_04  C3   C1   C5   C2     0.00   0.0  0
 5RW  CONST_05  C6   C4   C2   C5     0.00   0.0  0
 5RW  CONST_06  C6   C3   C1   C5     0.00   0.0  0
 5RW  CONST_07  N15  C9   N13  C7     0.00   0.0  0
 5RW  CONST_08  C9   N15  C8   C7     0.00   0.0  0
 5RW  CONST_09  C9   N13  C7   C8     0.00   0.0  0
 5RW  CONST_10  N13  C9   N15  C8     0.00   0.0  0
 5RW  CONST_11  N15  C8   C7   N13    0.00   0.0  0
 5RW  CONST_12  C11  N16  C10  C7     0.00   0.0  0
 5RW  CONST_13  N16  C11  N14  C8     0.00   0.0  0
 5RW  CONST_14  N14  C11  N16  C10    0.00   0.0  0
 5RW  CONST_15  F19  C6   C3   C1   180.00   0.0  0
 5RW  CONST_16  F19  C6   C4   C2   180.00   0.0  0
 5RW  CONST_17  C12  C5   C1   C3   180.00   0.0  0
 5RW  CONST_18  C12  C5   C2   C4   180.00   0.0  0
 5RW  CONST_19  S20  C9   N13  C7   180.00   0.0  0
 5RW  CONST_20  S20  C9   N15  C8   180.00   0.0  0
 5RW  CONST_21  N17  C11  N14  C8   180.00   0.0  0
 5RW  CONST_22  N17  C11  N16  C10  180.00   0.0  0
 5RW  CONST_23  O18  C10  N16  C11  180.00   0.0  0
 5RW  CONST_24  H2   C2   C5   C1   180.00   0.0  0
 5RW  CONST_25  H1   C1   C5   C2   180.00   0.0  0
 5RW  CONST_26  H4   C4   C6   C3   180.00   0.0  0
 5RW  CONST_27  H3   C3   C6   C4   180.00   0.0  0
 5RW  CONST_28  H7   N13  C7   C8   180.00   0.0  0
 5RW  CONST_29  H9   N16  C10  C7   180.00   0.0  0
 5RW  CONST_30  H10  N17  C11  N14    0.00   0.0  0
 5RW  Var_01    S20  C12  C5   C1   -91.60  30.0  2
 5RW  Var_02    N13  C9   S20  C12  178.81  30.0  2

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
 5RW  plan-1  C1   0.020
 5RW  plan-1  C2   0.020
 5RW  plan-1  C3   0.020
 5RW  plan-1  C4   0.020
 5RW  plan-1  C5   0.020
 5RW  plan-1  C6   0.020
 5RW  plan-1  C12  0.020
 5RW  plan-1  F19  0.020
 5RW  plan-1  H1   0.020
 5RW  plan-1  H2   0.020
 5RW  plan-1  H3   0.020
 5RW  plan-1  H4   0.020
 5RW  plan-2  C7   0.020
 5RW  plan-2  C8   0.020
 5RW  plan-2  C9   0.020
 5RW  plan-2  C10  0.020
 5RW  plan-2  C11  0.020
 5RW  plan-2  N13  0.020
 5RW  plan-2  N14  0.020
 5RW  plan-2  N15  0.020
 5RW  plan-2  N16  0.020
 5RW  plan-2  N17  0.020
 5RW  plan-2  O18  0.020
 5RW  plan-2  S20  0.020
 5RW  plan-2  H7   0.020
 5RW  plan-2  H9   0.020
 5RW  plan-2  H10  0.020
 5RW  plan-2  H11  0.020

