# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 09:02:57 2020
#   Inital geometry file: a 148 line input string
#   Ligand name: 8-{[4-(furan-2-ylcarbonyl)piperazin-1-yl]methyl}-1,3-dimethyl-7-(3-methylbutyl)-3,7-dihydro-1H-purine-2,6-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)CCn1c(CN2CCN(CC2)C(=O)c3occc3)nc4N(C)C(=O)N(C)C(=O)c14
#
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
 3SR  3SR  8-{[4-(furan-2-ylcarbonyl)piperazin-1-yl]methyl}-1,3-dimethyl-7-(3-methylbutyl)-3,7-dihydro-1H-purine-2,6-dione  ligand  62  32  .  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_3SR
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
 3SR  C1   C  CR6   0   0.568  -4.1280   0.1607  -0.8064
 3SR  C2   C  CR56  0   0.120  -3.0066   0.3816   0.0402
 3SR  C3   C  CR56  0   0.437  -2.8942   1.4907   0.8359
 3SR  C5   C  CR6   0   0.734  -4.9752   2.3297   0.0815
 3SR  C16  C  CH1   0  -0.240  -1.8198  -4.1638   0.0651
 3SR  C17  C  CH3   0  -0.652  -2.4750  -5.2038   0.9682
 3SR  C18  C  CH3   0  -0.661  -2.1771  -4.4253  -1.3957
 3SR  C21  C  CH2   0  -0.286   1.4936   1.1794   0.0897
 3SR  O32  O  O     0  -0.482   4.9311   2.1804  -0.7229
 3SR  C27  C  CR5   0   0.212   6.0589   0.1760  -0.4392
 3SR  O31  O  O     0  -0.405   6.1785  -1.0683  -0.9545
 3SR  C30  C  CR15  0   0.011   7.4276  -1.4944  -0.6997
 3SR  C29  C  CR15  0  -0.335   8.1229  -0.5458  -0.0257
 3SR  C28  C  CR15  0  -0.319   7.2321   0.5512   0.1345
 3SR  N23  N  NT    0  -0.463   3.6420   0.3147  -0.7110
 3SR  C22  C  CH2   0  -0.319   2.4411   1.0409  -1.0868
 3SR  C24  C  CH2   0  -0.328   3.3407  -0.9859  -0.1333
 3SR  C25  C  CH2   0  -0.276   2.3758  -0.8295   1.0323
 3SR  N20  N  NT    0  -0.423   1.1734  -0.1331   0.6204
 3SR  C8   C  CR5   0   0.464  -1.1440   0.3584   1.1656
 3SR  N7   N  NR5   0  -0.501  -1.8543  -0.3383   0.2631
 3SR  C14  C  CH2   0  -0.325  -1.5331  -1.6539  -0.2682
 3SR  C15  C  CH2   0  -0.419  -2.2278  -2.7599   0.5128
 3SR  N9   N  N     0  -0.478  -1.7467   1.4817   1.5312
 3SR  N4   N  NR6   0  -0.590  -3.8594   2.4562   0.8670
 3SR  C12  C  CH3   0  -0.533  -3.7305   3.6313   1.7127
 3SR  O11  O  O     0  -0.494  -5.8435   3.1825   0.0931
 3SR  N6   N  NR6   0  -0.605  -5.0659   1.1943  -0.7197
 3SR  C13  C  CH3   0  -0.531  -6.2480   1.0416  -1.5609
 3SR  O10  O  O     0  -0.467  -4.3122  -0.7937  -1.5428
 3SR  H1   H  HCH1  0   0.219  -0.7322  -4.2524   0.1755
 3SR  H2   H  HCH3  0   0.228  -2.1637  -6.2141   0.6987
 3SR  H3   H  HCH3  0   0.226  -2.2164  -5.0454   2.0166
 3SR  H4   H  HCH3  0   0.215  -3.5637  -5.1586   0.8851
 3SR  H5   H  HCH3  0   0.230  -1.6291  -3.7790  -2.0823
 3SR  H6   H  HCH3  0   0.230  -1.9503  -5.4556  -1.6739
 3SR  H7   H  HCH3  0   0.217  -3.2438  -4.2614  -1.5671
 3SR  H8   H  HCH2  0   0.276   0.1000  -1.0753   2.1239
 3SR  H9   H  HCH2  0   0.255   0.4692   0.6038   2.4954
 3SR  H10  H  HCH2  0   0.211   1.9429   1.8313   0.8573
 3SR  H11  H  HCH2  0   0.256   0.5830   1.6704  -0.2595
 3SR  H12  H  HCR5  0   0.288   7.6840  -2.4789  -1.0559
 3SR  H13  H  HCR5  0   0.272   9.1441  -0.6170   0.3104
 3SR  H14  H  HCR5  0   0.272   7.4339   1.4924   0.6191
 3SR  H15  H  HCH2  0   0.253   1.9429   0.4801  -1.8831
 3SR  H16  H  HCH2  0   0.269   2.7061   2.0188  -1.4781
 3SR  H17  H  HCH2  0   0.248   2.8938  -1.6230  -0.9010
 3SR  H18  H  HCH2  0   0.278   4.2366  -1.4792   0.2284
 3SR  H19  H  HCH2  0   0.253   2.1073  -1.8259   1.3902
 3SR  H20  H  HCH2  0   0.210   2.8916  -0.3113   1.8583
 3SR  H22  H  HCH2  0   0.274  -1.8179  -1.6689  -1.3178
 3SR  H23  H  HCH2  0   0.275  -0.4498  -1.7594  -0.2290
 3SR  H24  H  HCH2  0   0.230  -3.3124  -2.6503   0.4153
 3SR  H25  H  HCH2  0   0.234  -1.9945  -2.6406   1.5754
 3SR  H26  H  HCH3  0   0.258  -3.7163   4.5396   1.1137
 3SR  H27  H  HCH3  0   0.258  -4.5511   3.6868   2.4247
 3SR  H28  H  HCH3  0   0.268  -2.7964   3.5575   2.2591
 3SR  H29  H  HCH3  0   0.269  -6.8960   1.8982  -1.4310
 3SR  H30  H  HCH3  0   0.254  -5.9611   0.9740  -2.6082
 3SR  H31  H  HCH3  0   0.254  -6.7948   0.1415  -1.2873
 3SR  C19  C  CH2   0  -0.391   0.1873  -0.0786   1.6807
 3SR  C26  C  C     0   0.497   4.8231   0.9642  -0.6221

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
 3SR  C29  C30  aromatic  1.356  0.020  1.356
 3SR  C29  C28  aromatic  1.422  0.020  1.422
 3SR  C30  O31  aromatic  1.344  0.020  1.344
 3SR  C28  C27  aromatic  1.359  0.020  1.359
 3SR  O31  C27  aromatic  1.352  0.020  1.352
 3SR  C27  C26  single    1.477  0.020  1.477
 3SR  C26  O32  double    1.225  0.020  1.225
 3SR  C26  N23  single    1.351  0.020  1.351
 3SR  C24  N23  single    1.455  0.020  1.455
 3SR  C24  C25  single    1.521  0.020  1.521
 3SR  N23  C22  single    1.453  0.020  1.453
 3SR  C25  N20  single    1.449  0.020  1.449
 3SR  C22  C21  single    1.517  0.020  1.517
 3SR  C12  N4   single    1.453  0.020  1.453
 3SR  N20  C19  single    1.449  0.020  1.449
 3SR  N20  C21  single    1.452  0.020  1.452
 3SR  N9   C8   aromatic  1.326  0.020  1.326
 3SR  N9   C3   aromatic  1.342  0.020  1.342
 3SR  C19  C8   single    1.493  0.020  1.493
 3SR  N4   C3   single    1.366  0.020  1.366
 3SR  N4   C5   single    1.370  0.020  1.370
 3SR  C8   N7   aromatic  1.343  0.020  1.343
 3SR  C3   C2   aromatic  1.370  0.020  1.370
 3SR  O11  C5   double    1.217  0.020  1.217
 3SR  C5   N6   single    1.393  0.020  1.393
 3SR  N7   C2   aromatic  1.377  0.020  1.377
 3SR  N7   C14  single    1.455  0.020  1.455
 3SR  C2   C1   single    1.422  0.020  1.422
 3SR  C15  C14  single    1.522  0.020  1.522
 3SR  C15  C16  single    1.529  0.020  1.529
 3SR  N6   C1   single    1.398  0.020  1.398
 3SR  N6   C13  single    1.459  0.020  1.459
 3SR  C1   O10  double    1.219  0.020  1.219
 3SR  C18  C16  single    1.526  0.020  1.526
 3SR  C16  C17  single    1.525  0.020  1.525
 3SR  C16  H1   single    0.970  0.020  1.090
 3SR  C17  H2   single    0.970  0.020  1.090
 3SR  C17  H3   single    0.970  0.020  1.090
 3SR  C17  H4   single    0.970  0.020  1.090
 3SR  C18  H5   single    0.970  0.020  1.090
 3SR  C18  H6   single    0.970  0.020  1.090
 3SR  C18  H7   single    0.970  0.020  1.090
 3SR  C19  H8   single    0.970  0.020  1.090
 3SR  C19  H9   single    0.970  0.020  1.090
 3SR  C21  H10  single    0.970  0.020  1.090
 3SR  C21  H11  single    0.970  0.020  1.090
 3SR  C30  H12  single    0.930  0.020  1.080
 3SR  C29  H13  single    0.930  0.020  1.080
 3SR  C28  H14  single    0.930  0.020  1.080
 3SR  C22  H15  single    0.970  0.020  1.090
 3SR  C22  H16  single    0.970  0.020  1.090
 3SR  C24  H17  single    0.970  0.020  1.090
 3SR  C24  H18  single    0.970  0.020  1.090
 3SR  C25  H19  single    0.970  0.020  1.090
 3SR  C25  H20  single    0.970  0.020  1.090
 3SR  C14  H22  single    0.970  0.020  1.090
 3SR  C14  H23  single    0.970  0.020  1.090
 3SR  C15  H24  single    0.970  0.020  1.090
 3SR  C15  H25  single    0.970  0.020  1.090
 3SR  C12  H26  single    0.970  0.020  1.090
 3SR  C12  H27  single    0.970  0.020  1.090
 3SR  C12  H28  single    0.970  0.020  1.090
 3SR  C13  H29  single    0.970  0.020  1.090
 3SR  C13  H30  single    0.970  0.020  1.090
 3SR  C13  H31  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
 3SR  O10  C1   N6   120.98  3.000
 3SR  O10  C1   C2   126.87  3.000
 3SR  N6   C1   C2   112.15  3.000
 3SR  N7   C2   C3   105.11  3.000
 3SR  N7   C2   C1   132.45  3.000
 3SR  C3   C2   C1   122.43  3.000
 3SR  N4   C3   N9   126.68  3.000
 3SR  N4   C3   C2   121.86  3.000
 3SR  N9   C3   C2   111.46  3.000
 3SR  N6   C5   O11  122.02  3.000
 3SR  N6   C5   N4   117.26  3.000
 3SR  O11  C5   N4   120.72  3.000
 3SR  H1   C16  C15  108.02  3.000
 3SR  H1   C16  C18  108.33  3.000
 3SR  C15  C16  C18  112.03  3.000
 3SR  H1   C16  C17  108.14  3.000
 3SR  C18  C16  C17  110.44  3.000
 3SR  C15  C16  C17  109.76  3.000
 3SR  H4   C17  H3   107.65  3.000
 3SR  H4   C17  H2   107.69  3.000
 3SR  H3   C17  H2   107.70  3.000
 3SR  H4   C17  C16  110.77  3.000
 3SR  H3   C17  C16  111.59  3.000
 3SR  H2   C17  C16  111.26  3.000
 3SR  H7   C18  H6   107.74  3.000
 3SR  H7   C18  H5   107.63  3.000
 3SR  H6   C18  H5   107.13  3.000
 3SR  H7   C18  C16  110.66  3.000
 3SR  H6   C18  C16  110.93  3.000
 3SR  H5   C18  C16  112.54  3.000
 3SR  H11  C21  H10  107.25  3.000
 3SR  H11  C21  N20  109.85  3.000
 3SR  H10  C21  N20  111.71  3.000
 3SR  H11  C21  C22  108.30  3.000
 3SR  H10  C21  C22  109.84  3.000
 3SR  N20  C21  C22  109.80  3.000
 3SR  C28  C27  O31  109.79  3.000
 3SR  O31  C27  C26  121.19  3.000
 3SR  C28  C27  C26  128.85  3.000
 3SR  C30  O31  C27  107.56  3.000
 3SR  H12  C30  C29  132.95  3.000
 3SR  H12  C30  O31  116.61  3.000
 3SR  C29  C30  O31  110.43  3.000
 3SR  H13  C29  C28  127.55  3.000
 3SR  H13  C29  C30  126.51  3.000
 3SR  C28  C29  C30  105.93  3.000
 3SR  H14  C28  C29  127.37  3.000
 3SR  H14  C28  C27  126.35  3.000
 3SR  C29  C28  C27  106.27  3.000
 3SR  C24  N23  C22  112.24  3.000
 3SR  C22  N23  C26  119.96  3.000
 3SR  C24  N23  C26  125.79  3.000
 3SR  H16  C22  H15  108.09  3.000
 3SR  H16  C22  N23  109.97  3.000
 3SR  H15  C22  N23  107.97  3.000
 3SR  H16  C22  C21  110.46  3.000
 3SR  H15  C22  C21  109.08  3.000
 3SR  N23  C22  C21  111.18  3.000
 3SR  H18  C24  H17  107.86  3.000
 3SR  H18  C24  C25  108.37  3.000
 3SR  H17  C24  C25  109.79  3.000
 3SR  H18  C24  N23  111.60  3.000
 3SR  H17  C24  N23  109.08  3.000
 3SR  C25  C24  N23  110.11  3.000
 3SR  H20  C25  H19  107.35  3.000
 3SR  H20  C25  N20  112.02  3.000
 3SR  H19  C25  N20  109.12  3.000
 3SR  H20  C25  C24  108.99  3.000
 3SR  H19  C25  C24  108.26  3.000
 3SR  N20  C25  C24  110.97  3.000
 3SR  C25  N20  C21  110.82  3.000
 3SR  C21  N20  C19  112.56  3.000
 3SR  C25  N20  C19  112.01  3.000
 3SR  N9   C8   N7   112.59  3.000
 3SR  N7   C8   C19  123.47  3.000
 3SR  N9   C8   C19  123.93  3.000
 3SR  C14  N7   C8   126.70  3.000
 3SR  C14  N7   C2   126.76  3.000
 3SR  C8   N7   C2   106.27  3.000
 3SR  H23  C14  H22  107.09  3.000
 3SR  H23  C14  C15  111.42  3.000
 3SR  H22  C14  C15  111.45  3.000
 3SR  H23  C14  N7   107.10  3.000
 3SR  H22  C14  N7   107.89  3.000
 3SR  C15  C14  N7   111.65  3.000
 3SR  H25  C15  H24  106.67  3.000
 3SR  H25  C15  C14  108.77  3.000
 3SR  H24  C15  C14  109.51  3.000
 3SR  H25  C15  C16  109.12  3.000
 3SR  H24  C15  C16  109.28  3.000
 3SR  C14  C15  C16  113.28  3.000
 3SR  C8   N9   C3   104.57  3.000
 3SR  C12  N4   C5   118.70  3.000
 3SR  C5   N4   C3   119.82  3.000
 3SR  C12  N4   C3   121.48  3.000
 3SR  H28  C12  H27  108.87  3.000
 3SR  H28  C12  H26  108.83  3.000
 3SR  H27  C12  H26  109.12  3.000
 3SR  H28  C12  N4   108.33  3.000
 3SR  H27  C12  N4   110.80  3.000
 3SR  H26  C12  N4   110.84  3.000
 3SR  C13  N6   C5   118.03  3.000
 3SR  C13  N6   C1   115.48  3.000
 3SR  C5   N6   C1   126.49  3.000
 3SR  H31  C13  H30  108.85  3.000
 3SR  H31  C13  H29  108.89  3.000
 3SR  H30  C13  H29  108.82  3.000
 3SR  H31  C13  N6   110.42  3.000
 3SR  H30  C13  N6   110.36  3.000
 3SR  H29  C13  N6   109.46  3.000
 3SR  H9   C19  H8   106.59  3.000
 3SR  H9   C19  C8   107.62  3.000
 3SR  H8   C19  C8   109.59  3.000
 3SR  H9   C19  N20  113.02  3.000
 3SR  H8   C19  N20  108.44  3.000
 3SR  C8   C19  N20  111.44  3.000
 3SR  N23  C26  C27  118.89  3.000
 3SR  N23  C26  O32  123.30  3.000
 3SR  C27  C26  O32  117.79  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
 3SR  CONST_01  C8   N9   C3   C2      0.00   0.0  0
 3SR  CONST_02  N9   C8   N7   C2      0.00   0.0  0
 3SR  CONST_03  N7   C8   N9   C3      0.00   0.0  0
 3SR  CONST_04  C8   N7   C2   C3      0.00   0.0  0
 3SR  CONST_05  C30  C29  C28  C27     0.00   0.0  0
 3SR  CONST_06  C29  C30  O31  C27     0.00   0.0  0
 3SR  CONST_07  C28  C29  C30  O31     0.00   0.0  0
 3SR  CONST_08  C29  C28  C27  O31     0.00   0.0  0
 3SR  CONST_09  C28  C27  O31  C30     0.00   0.0  0
 3SR  CONST_10  N9   C3   C2   N7      0.00   0.0  0
 3SR  CONST_11  N4   C5   N6   C1      0.00   0.0  0
 3SR  CONST_12  C5   N6   C1   C2      0.00   0.0  0
 3SR  CONST_13  N6   C5   N4   C3      0.00   0.0  0
 3SR  CONST_14  C14  N7   C2   C1      0.00   0.0  0
 3SR  CONST_15  C19  C8   N7   C2    180.00   0.0  0
 3SR  CONST_16  C19  C8   N9   C3    180.00   0.0  0
 3SR  CONST_17  C14  N7   C2   C3    180.00   0.0  0
 3SR  CONST_18  C29  C28  C27  C26   180.00   0.0  0
 3SR  CONST_19  C30  O31  C27  C26   180.00   0.0  0
 3SR  CONST_20  N9   C8   N7   C14   180.00   0.0  0
 3SR  CONST_22  C22  N23  C26  C27   180.00   0.0  0
 3SR  CONST_23  O11  C5   N6   C1    180.00   0.0  0
 3SR  CONST_24  C13  N6   C1   C2    180.00   0.0  0
 3SR  CONST_25  O11  C5   N4   C3    180.00   0.0  0
 3SR  CONST_26  O10  C1   N6   C5    180.00   0.0  0
 3SR  CONST_27  C13  N6   C5   N4    180.00   0.0  0
 3SR  CONST_28  N6   C5   N4   C12   180.00   0.0  0
 3SR  CONST_29  H13  C29  C28  C27   180.00   0.0  0
 3SR  CONST_30  H12  C30  O31  C27   180.00   0.0  0
 3SR  CONST_31  H14  C28  C27  O31   180.00   0.0  0
 3SR  CONST_33  C22  N23  C26  O32     0.00   0.0  0
 3SR  CONST_34  O11  C5   N4   C12     0.00   0.0  0
 3SR  CONST_35  C13  N6   C5   O11     0.00   0.0  0
 3SR  CONST_36  O10  C1   N6   C13     0.00   0.0  0
 3SR  Var_01    C24  N23  C22  C21    55.21  30.0  1
 3SR  Var_02    C24  C25  N20  C21   -58.63  30.0  1
 3SR  Var_03    N20  C25  C24  N23    55.73  30.0  1
 3SR  Var_04    N20  C21  C22  N23   -56.31  30.0  1
 3SR  Var_05    C25  C24  N23  C22   -54.27  30.0  1
 3SR  Var_06    C25  N20  C21  C22    58.30  30.0  1
 3SR  Var_07    C8   C19  N20  C21    67.11  30.0  3
 3SR  Var_08    N23  C26  C27  O31    31.24  30.0  2
 3SR  Var_09    N9   C8   C19  N20  -116.03  30.0  2
 3SR  Var_10    C15  C14  N7   C2    -79.18  30.0  2
 3SR  Var_11    H29  C13  N6   C1   -179.04  30.0  3
 3SR  Var_12    H26  C12  N4   C3    118.69  30.0  3
 3SR  Var_13    N7   C14  C15  C16  -174.90  30.0  3
 3SR  Var_14    C14  C15  C16  C17   175.56  30.0  3
 3SR  Var_15    H5   C18  C16  C17  -172.88  30.0  3
 3SR  Var_16    H2   C17  C16  C18    58.60  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
 3SR  plan-1  C27  0.020
 3SR  plan-1  O31  0.020
 3SR  plan-1  C30  0.020
 3SR  plan-1  C29  0.020
 3SR  plan-1  C28  0.020
 3SR  plan-1  H12  0.020
 3SR  plan-1  H13  0.020
 3SR  plan-1  H14  0.020
 3SR  plan-1  C26  0.020
 3SR  plan-2  C1   0.020
 3SR  plan-2  C2   0.020
 3SR  plan-2  C3   0.020
 3SR  plan-2  C5   0.020
 3SR  plan-2  C8   0.020
 3SR  plan-2  N7   0.020
 3SR  plan-2  C14  0.020
 3SR  plan-2  N9   0.020
 3SR  plan-2  N4   0.020
 3SR  plan-2  C12  0.020
 3SR  plan-2  O11  0.020
 3SR  plan-2  N6   0.020
 3SR  plan-2  C13  0.020
 3SR  plan-2  O10  0.020
 3SR  plan-2  C19  0.020
 3SR  plan-3  O32  0.020
 3SR  plan-3  C27  0.020
 3SR  plan-3  N23  0.020
 3SR  plan-3  C22  0.020
 3SR  plan-3  C24  0.020
 3SR  plan-3  C26  0.020

