# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 18:10:36 2020
#   Inital geometry file: a 104 line input string
#   Ligand name: 4-{2-[(2-amino-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]ethyl}benzene-1-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC1=Nc2[nH]c(SCCc3ccc(cc3)[S](N)(=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
 7PV  7PV  4-{2-[(2-amino-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]ethyl}benzene-1-sulfonamide  ligand  38  24  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_7PV
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
 7PV  C10  C  CR6   0   0.137   2.3310  -1.4911  -0.0885
 7PV  C13  C  CR6   0  -0.220   4.6360   0.0528  -0.0324
 7PV  C21  C  CR56  0  -0.086  -3.9541   0.6506  -0.1590
 7PV  C22  C  CR6   0   0.492  -4.3916   2.0014  -0.2415
 7PV  C02  C  CR6   0   0.688  -6.6307   1.0263   0.1052
 7PV  N03  N  N     0  -0.504  -6.2216  -0.2166   0.1796
 7PV  C04  C  CR56  0   0.482  -4.8956  -0.3413   0.0400
 7PV  N05  N  NR15  0  -0.684  -4.1835  -1.4982   0.0754
 7PV  C06  C  CR5   0   0.294  -2.8667  -1.1605  -0.1010
 7PV  S07  S  S2    0   0.043  -1.6442  -2.4017  -0.1168
 7PV  C08  C  CH2   0  -0.542  -0.1461  -1.3732  -0.1283
 7PV  C09  C  CH2   0  -0.524   1.0664  -2.3016  -0.1155
 7PV  C11  C  CR16  0  -0.290   2.8781  -1.0780   1.1263
 7PV  C12  C  CR16  0  -0.201   4.0272  -0.3096   1.1633
 7PV  S14  S  S     0   1.360   6.1060   1.0337   0.0235
 7PV  N15  N  NC2   0  -0.887   7.2036  -0.0678   0.5804
 7PV  O16  O  OS    0  -0.652   6.3970   1.4852  -1.3307
 7PV  O17  O  OS    0  -0.668   5.9851   2.0347   1.0740
 7PV  C18  C  CR16  0  -0.218   4.1079  -0.3373  -1.2528
 7PV  C19  C  CR16  0  -0.291   2.9549  -1.1085  -1.2712
 7PV  N20  N  N     0  -0.440  -2.6898   0.1164  -0.2463
 7PV  N24  N  NR16  0  -0.723  -5.7838   2.0773  -0.0948
 7PV  H1   H  HNH2  0   0.412  -8.5520   0.5673   0.4965
 7PV  H2   H  HNH2  0   0.414  -8.2568   2.2445   0.3629
 7PV  H3   H  HNR5  0   0.425  -4.5603  -2.4230   0.2211
 7PV  H4   H  HCH2  0   0.292  -0.1476  -0.7465  -1.0195
 7PV  H5   H  HCH2  0   0.291  -0.1541  -0.7280   0.7501
 7PV  H6   H  HCH2  0   0.274   1.0529  -2.9425  -0.9992
 7PV  H7   H  HCH2  0   0.273   1.0256  -2.9532   0.7598
 7PV  H8   H  HCR6  0   0.267   2.4035  -1.3653   2.0562
 7PV  H9   H  HCR6  0   0.285   4.4417  -0.0065   2.1156
 7PV  H10  H  HNC2  0   0.415   7.4924  -0.7309  -0.1318
 7PV  H11  H  HNC2  0   0.419   8.0147   0.3888   0.9872
 7PV  H12  H  HCR6  0   0.283   4.5816  -0.0548  -2.1826
 7PV  H13  H  HCR6  0   0.267   2.5424  -1.4185  -2.2231
 7PV  H15  H  HNR6  0   0.425  -6.1781   3.0083  -0.1487
 7PV  O23  O  O     0  -0.478  -3.7306   3.0128  -0.4142
 7PV  N01  N  NH2   0  -0.832  -7.9400   1.3054   0.1920

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
 7PV  O17  S14  double    1.456  0.020  1.456
 7PV  O16  S14  double    1.457  0.020  1.457
 7PV  N15  S14  single    1.652  0.020  1.652
 7PV  S14  C13  single    1.768  0.020  1.768
 7PV  C13  C12  aromatic  1.390  0.020  1.390
 7PV  C13  C18  aromatic  1.386  0.020  1.386
 7PV  C12  C11  aromatic  1.383  0.020  1.383
 7PV  C18  C19  aromatic  1.387  0.020  1.387
 7PV  C11  C10  aromatic  1.395  0.020  1.395
 7PV  C19  C10  aromatic  1.391  0.020  1.391
 7PV  O23  C22  double    1.221  0.020  1.221
 7PV  C10  C09  single    1.502  0.020  1.502
 7PV  C22  N24  single    1.402  0.020  1.402
 7PV  C22  C21  single    1.422  0.020  1.422
 7PV  C08  C09  single    1.527  0.020  1.527
 7PV  C08  S07  single    1.817  0.020  1.817
 7PV  N20  C21  aromatic  1.375  0.020  1.375
 7PV  N20  C06  aromatic  1.297  0.020  1.297
 7PV  N24  C02  single    1.364  0.020  1.364
 7PV  C21  C04  aromatic  1.382  0.020  1.382
 7PV  C06  S07  single    1.742  0.020  1.742
 7PV  C06  N05  aromatic  1.371  0.020  1.371
 7PV  C02  N01  single    1.342  0.020  1.342
 7PV  C02  N03  double    1.311  0.020  1.311
 7PV  C04  N05  aromatic  1.359  0.020  1.359
 7PV  C04  N03  single    1.339  0.020  1.339
 7PV  N01  H1   single    0.890  0.020  1.040
 7PV  N01  H2   single    0.890  0.020  1.040
 7PV  N05  H3   single    0.860  0.020  1.020
 7PV  C08  H4   single    0.970  0.020  1.090
 7PV  C08  H5   single    0.970  0.020  1.090
 7PV  C09  H6   single    0.970  0.020  1.090
 7PV  C09  H7   single    0.970  0.020  1.090
 7PV  C11  H8   single    0.930  0.020  1.080
 7PV  C12  H9   single    0.930  0.020  1.080
 7PV  N15  H10  single    0.890  0.020  1.040
 7PV  N15  H11  single    0.890  0.020  1.040
 7PV  C18  H12  single    0.930  0.020  1.080
 7PV  C19  H13  single    0.930  0.020  1.080
 7PV  N24  H15  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
 7PV  C19  C10  C11  118.89  3.000
 7PV  C19  C10  C09  120.71  3.000
 7PV  C11  C10  C09  120.37  3.000
 7PV  C18  C13  S14  120.05  3.000
 7PV  C18  C13  C12  121.15  3.000
 7PV  S14  C13  C12  118.79  3.000
 7PV  N20  C21  C04  110.89  3.000
 7PV  C04  C21  C22  118.72  3.000
 7PV  N20  C21  C22  130.39  3.000
 7PV  N24  C22  O23  120.51  3.000
 7PV  N24  C22  C21  110.53  3.000
 7PV  O23  C22  C21  128.95  3.000
 7PV  N24  C02  N03  123.02  3.000
 7PV  N03  C02  N01  119.89  3.000
 7PV  N24  C02  N01  117.06  3.000
 7PV  C04  N03  C02  113.05  3.000
 7PV  N05  C04  N03  126.54  3.000
 7PV  N03  C04  C21  128.52  3.000
 7PV  N05  C04  C21  104.94  3.000
 7PV  H3   N05  C06  127.08  3.000
 7PV  H3   N05  C04  126.03  3.000
 7PV  C06  N05  C04  106.88  3.000
 7PV  N20  C06  S07  127.20  3.000
 7PV  S07  C06  N05  119.98  3.000
 7PV  N20  C06  N05  112.82  3.000
 7PV  C08  S07  C06  100.10  3.000
 7PV  H5   C08  H4   108.58  3.000
 7PV  H5   C08  C09  111.03  3.000
 7PV  H4   C08  C09  110.96  3.000
 7PV  H5   C08  S07  108.90  3.000
 7PV  H4   C08  S07  109.25  3.000
 7PV  C09  C08  S07  108.09  3.000
 7PV  H7   C09  H6   107.34  3.000
 7PV  H7   C09  C08  109.87  3.000
 7PV  H6   C09  C08  109.90  3.000
 7PV  H7   C09  C10  109.81  3.000
 7PV  H6   C09  C10  109.97  3.000
 7PV  C08  C09  C10  109.91  3.000
 7PV  H8   C11  C12  119.26  3.000
 7PV  H8   C11  C10  119.82  3.000
 7PV  C12  C11  C10  120.92  3.000
 7PV  H9   C12  C11  119.84  3.000
 7PV  H9   C12  C13  121.09  3.000
 7PV  C11  C12  C13  119.07  3.000
 7PV  O17  S14  O16  118.30  3.000
 7PV  O16  S14  N15  112.79  3.000
 7PV  O17  S14  N15  105.69  3.000
 7PV  N15  S14  C13  101.14  3.000
 7PV  O16  S14  C13  107.98  3.000
 7PV  O17  S14  C13  109.58  3.000
 7PV  H11  N15  H10  110.33  3.000
 7PV  H11  N15  S14  111.46  3.000
 7PV  H10  N15  S14  112.84  3.000
 7PV  H12  C18  C19  119.87  3.000
 7PV  H12  C18  C13  121.12  3.000
 7PV  C19  C18  C13  119.00  3.000
 7PV  H13  C19  C18  119.17  3.000
 7PV  H13  C19  C10  119.87  3.000
 7PV  C18  C19  C10  120.96  3.000
 7PV  C06  N20  C21  104.47  3.000
 7PV  H15  N24  C02  118.32  3.000
 7PV  H15  N24  C22  115.52  3.000
 7PV  C02  N24  C22  126.16  3.000
 7PV  H2   N01  H1   116.23  3.000
 7PV  H2   N01  C02  120.84  3.000
 7PV  H1   N01  C02  117.43  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
 7PV  CONST_01  C13  C12  C11  C10     0.00   0.0  0
 7PV  CONST_02  C13  C18  C19  C10     0.00   0.0  0
 7PV  CONST_03  N05  C06  N20  C21     0.00   0.0  0
 7PV  CONST_04  C06  N05  C04  C21     0.00   0.0  0
 7PV  CONST_05  C06  N20  C21  C04     0.00   0.0  0
 7PV  CONST_06  N20  C06  N05  C04     0.00   0.0  0
 7PV  CONST_07  N20  C21  C04  N05     0.00   0.0  0
 7PV  CONST_08  C18  C13  C12  C11     0.00   0.0  0
 7PV  CONST_09  C18  C19  C10  C11     0.00   0.0  0
 7PV  CONST_10  C19  C18  C13  C12     0.00   0.0  0
 7PV  CONST_11  C19  C10  C11  C12     0.00   0.0  0
 7PV  CONST_12  C02  N24  C22  C21     0.00   0.0  0
 7PV  CONST_13  N03  C02  N24  C22     0.00   0.0  0
 7PV  CONST_14  N24  C02  N03  C04     0.00   0.0  0
 7PV  CONST_15  S07  C06  N20  C21   180.00   0.0  0
 7PV  CONST_16  S07  C06  N05  C04   180.00   0.0  0
 7PV  CONST_17  C12  C11  C10  C09   180.00   0.0  0
 7PV  CONST_18  C18  C19  C10  C09   180.00   0.0  0
 7PV  CONST_19  S14  C13  C12  C11   180.00   0.0  0
 7PV  CONST_20  C19  C18  C13  S14   180.00   0.0  0
 7PV  CONST_21  N01  C02  N24  C22   180.00   0.0  0
 7PV  CONST_22  C04  N03  C02  N01   180.00   0.0  0
 7PV  CONST_23  O23  C22  N24  C02   180.00   0.0  0
 7PV  CONST_24  H9   C12  C11  C10   180.00   0.0  0
 7PV  CONST_25  H12  C18  C19  C10   180.00   0.0  0
 7PV  CONST_26  H8   C11  C12  C13   180.00   0.0  0
 7PV  CONST_27  H13  C19  C18  C13   180.00   0.0  0
 7PV  CONST_28  H3   N05  C04  C21   180.00   0.0  0
 7PV  CONST_29  H15  N24  C22  C21   180.00   0.0  0
 7PV  CONST_30  H1   N01  C02  N03     0.00   0.0  0
 7PV  Var_01    C11  C10  C09  C08    87.64  30.0  2
 7PV  Var_02    N20  C06  S07  C08     8.21  30.0  1
 7PV  Var_03    O17  S14  C13  C12   -39.27  30.0  2
 7PV  Var_04    S07  C08  C09  C10  -178.54  30.0  1
 7PV  Var_05    C09  C08  S07  C06   178.91  30.0  1
 7PV  Var_06    H10  N15  S14  C13    75.72  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
 7PV  plan-1  C10  0.020
 7PV  plan-1  C13  0.020
 7PV  plan-1  C09  0.020
 7PV  plan-1  C11  0.020
 7PV  plan-1  C12  0.020
 7PV  plan-1  S14  0.020
 7PV  plan-1  C18  0.020
 7PV  plan-1  C19  0.020
 7PV  plan-1  H8   0.020
 7PV  plan-1  H9   0.020
 7PV  plan-1  H12  0.020
 7PV  plan-1  H13  0.020
 7PV  plan-2  C21  0.020
 7PV  plan-2  C22  0.020
 7PV  plan-2  C02  0.020
 7PV  plan-2  N03  0.020
 7PV  plan-2  C04  0.020
 7PV  plan-2  N05  0.020
 7PV  plan-2  C06  0.020
 7PV  plan-2  S07  0.020
 7PV  plan-2  N20  0.020
 7PV  plan-2  N24  0.020
 7PV  plan-2  H1   0.020
 7PV  plan-2  H2   0.020
 7PV  plan-2  H3   0.020
 7PV  plan-2  H15  0.020
 7PV  plan-2  O23  0.020
 7PV  plan-2  N01  0.020

