# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 02:18:21 2020
#   Inital geometry file: a 139 line input string
#   Ligand name: N~2~-(trans-4-aminocyclohexyl)-N~6~-benzyl-9-cyclopentyl-9H-purine-2,6-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H]1CC[C@H](CC1)Nc2nc(NCc3ccccc3)c4ncn(C5CCCC5)c4n2
#
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
 I17  I17  N~2~-(trans-4-aminocyclohexyl)-N~6~-benzyl-9-cyclopentyl-9H-purine-2,6-diamine  ligand  61  30  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_I17
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
 I17  C26   C  CH1   0  -0.106   0.1951   0.1042  -4.6863
 I17  N9    N  NR5   0  -0.516  -0.5983  -0.4944  -3.6320
 I17  C4    C  CR56  0   0.490  -0.2408  -0.6176  -2.3217
 I17  N3    N  N     0  -0.529   0.9018  -0.2553  -1.7501
 I17  C2    C  CR6   0   0.576   0.9190  -0.5242  -0.4415
 I17  C6    C  CR6   0   0.521  -1.1982  -1.4285  -0.3161
 I17  N1    N  N     0  -0.524  -0.0681  -1.0725   0.2842
 I17  C5    C  CR56  0  -0.066  -1.3317  -1.2054  -1.7002
 I17  N7    N  N     0  -0.457  -2.3411  -1.4387  -2.6012
 I17  C8    C  CR15  0   0.083  -1.8679  -1.0022  -3.7310
 I17  N18   N  NH1   0  -0.654  -2.1730  -2.0046   0.4019
 I17  C19   C  CH2   0  -0.380  -2.1245  -2.1532   1.8374
 I17  C25   C  CR16  0  -0.300  -3.6481  -0.2458   2.4614
 I17  C24   C  CR16  0  -0.244  -3.9175   0.9298   3.1467
 I17  C23   C  CR16  0  -0.268  -2.9477   1.4967   3.9662
 I17  C22   C  CR16  0  -0.244  -1.7113   0.8799   4.0928
 I17  C21   C  CR16  0  -0.293  -1.4454  -0.2959   3.4017
 I17  C20   C  CR6   0   0.127  -2.4092  -0.8721   2.5838
 I17  N10   N  NH1   0  -0.670   2.0723  -0.2342   0.2071
 I17  C11   C  CH1   0  -0.055   2.2330  -0.1929   1.6447
 I17  C14   C  CH1   0  -0.071   3.4791   0.9426   4.0950
 I17  C15   C  CH2   0  -0.433   3.9373  -0.3839   3.4984
 I17  C16   C  CH2   0  -0.440   3.6963  -0.4490   1.9949
 I17  C12   C  CH2   0  -0.440   1.7603   1.1331   2.2424
 I17  C13   C  CH2   0  -0.454   2.0103   1.1866   3.7455
 I17  N17   N  NH2   0  -0.793   3.7693   0.9650   5.5222
 I17  C30   C  CH2   0  -0.447   0.3568  -0.7656  -5.9326
 I17  C29   C  CH2   0  -0.449   0.8499   0.2184  -7.0050
 I17  C27   C  CH2   0  -0.437  -0.3668   1.4117  -5.2403
 I17  C28   C  CH2   0  -0.457   0.4744   1.6338  -6.4981
 I17  H261  H  HCH1  0   0.267   1.1774   0.2967  -4.2493
 I17  H81   H  HCR5  0   0.285  -2.3967  -1.0285  -4.6721
 I17  H181  H  HNH1  0   0.401  -3.0331  -2.2212  -0.0730
 I17  H191  H  HCH2  0   0.273  -2.8632  -2.9108   2.1021
 I17  H192  H  HCH2  0   0.260  -1.1478  -2.5404   2.1283
 I17  H241  H  HCR6  0   0.254  -4.8858   1.4031   3.0450
 I17  H231  H  HCR6  0   0.254  -3.1561   2.4145   4.5007
 I17  H221  H  HCR6  0   0.249  -0.9485   1.3168   4.7249
 I17  H211  H  HCR6  0   0.247  -0.4735  -0.7662   3.4912
 I17  H101  H  HNH1  0   0.375   2.7405   0.2897  -0.3366
 I17  H111  H  HCH1  0   0.240   1.6270  -0.9993   2.0665
 I17  H141  H  HCH1  0   0.210   4.0720   1.7425   3.6328
 I17  H151  H  HCH2  0   0.234   4.9971  -0.5392   3.7131
 I17  H152  H  HCH2  0   0.210   3.3946  -1.2005   3.9908
 I17  H161  H  HCH2  0   0.215   4.3219   0.3030   1.4992
 I17  H162  H  HCH2  0   0.238   4.0032  -1.4216   1.6033
 I17  H121  H  HCH2  0   0.213   2.2958   1.9533   1.7504
 I17  H122  H  HCH2  0   0.239   0.6976   1.2734   2.0299
 I17  H131  H  HCH2  0   0.206   1.4042   0.4216   4.2469
 I17  H132  H  HCH2  0   0.229   1.6864   2.1511   4.1471
 I17  H171  H  HNH2  0   0.340   3.4777   1.8532   5.9136
 I17  H172  H  HNH2  0   0.332   3.1997   0.2657   5.9869
 I17  H301  H  HCH2  0   0.251   1.0370  -1.6020  -5.7715
 I17  H302  H  HCH2  0   0.235  -0.6125  -1.1824  -6.2186
 I17  H291  H  HCH2  0   0.236   1.9285   0.1349  -7.1403
 I17  H292  H  HCH2  0   0.237   0.3972  -0.0006  -7.9717
 I17  H271  H  HCH2  0   0.230  -1.4207   1.2765  -5.5003
 I17  H272  H  HCH2  0   0.248  -0.3052   2.2329  -4.5255
 I17  H281  H  HCH2  0   0.234   1.3767   2.1936  -6.2465
 I17  H282  H  HCH2  0   0.239  -0.0604   2.2155  -7.2482
 I17  H251  H  HCR6  0   0.249  -4.4112  -0.6808   1.8258

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
 I17  C26  N9    single    1.449  0.020  1.449
 I17  C26  C30   single    1.528  0.020  1.528
 I17  C26  C27   single    1.527  0.020  1.527
 I17  C26  H261  single    0.970  0.020  1.090
 I17  N9   C4    aromatic  1.364  0.020  1.364
 I17  N9   C8    aromatic  1.371  0.020  1.371
 I17  C4   N3    aromatic  1.328  0.020  1.328
 I17  C4   C5    aromatic  1.386  0.020  1.386
 I17  N3   C2    aromatic  1.336  0.020  1.336
 I17  C2   N1    aromatic  1.342  0.020  1.342
 I17  C2   N10   single    1.355  0.020  1.355
 I17  C6   N1    aromatic  1.328  0.020  1.328
 I17  C6   C5    aromatic  1.408  0.020  1.408
 I17  C6   N18   single    1.341  0.020  1.341
 I17  C5   N7    aromatic  1.373  0.020  1.373
 I17  N7   C8    aromatic  1.300  0.020  1.300
 I17  C8   H81   single    0.930  0.020  1.080
 I17  N18  C19   single    1.444  0.020  1.444
 I17  N18  H181  single    0.860  0.020  1.020
 I17  C19  C20   single    1.510  0.020  1.510
 I17  C19  H191  single    0.970  0.020  1.090
 I17  C19  H192  single    0.970  0.020  1.090
 I17  C25  C24   aromatic  1.387  0.020  1.387
 I17  C25  C20   aromatic  1.394  0.020  1.394
 I17  C25  H251  single    0.930  0.020  1.080
 I17  C24  C23   aromatic  1.390  0.020  1.390
 I17  C24  H241  single    0.930  0.020  1.080
 I17  C23  C22   aromatic  1.388  0.020  1.388
 I17  C23  H231  single    0.930  0.020  1.080
 I17  C22  C21   aromatic  1.390  0.020  1.390
 I17  C22  H221  single    0.930  0.020  1.080
 I17  C21  C20   aromatic  1.389  0.020  1.389
 I17  C21  H211  single    0.930  0.020  1.080
 I17  N10  C11   single    1.447  0.020  1.447
 I17  N10  H101  single    0.890  0.020  1.040
 I17  C11  C16   single    1.526  0.020  1.526
 I17  C11  C12   single    1.529  0.020  1.529
 I17  C11  H111  single    0.970  0.020  1.090
 I17  C14  C15   single    1.525  0.020  1.525
 I17  C14  C13   single    1.529  0.020  1.529
 I17  C14  N17   single    1.457  0.020  1.457
 I17  C14  H141  single    0.970  0.020  1.090
 I17  C15  C16   single    1.524  0.020  1.524
 I17  C15  H151  single    0.970  0.020  1.090
 I17  C15  H152  single    0.970  0.020  1.090
 I17  C16  H161  single    0.970  0.020  1.090
 I17  C16  H162  single    0.970  0.020  1.090
 I17  C12  C13   single    1.525  0.020  1.525
 I17  C12  H121  single    0.970  0.020  1.090
 I17  C12  H122  single    0.970  0.020  1.090
 I17  C13  H131  single    0.970  0.020  1.090
 I17  C13  H132  single    0.970  0.020  1.090
 I17  N17  H171  single    0.890  0.020  1.040
 I17  N17  H172  single    0.890  0.020  1.040
 I17  C30  C29   single    1.537  0.020  1.537
 I17  C30  H301  single    0.970  0.020  1.090
 I17  C30  H302  single    0.970  0.020  1.090
 I17  C29  C28   single    1.550  0.020  1.550
 I17  C29  H291  single    0.970  0.020  1.090
 I17  C29  H292  single    0.970  0.020  1.090
 I17  C27  C28   single    1.529  0.020  1.529
 I17  C27  H271  single    0.970  0.020  1.090
 I17  C27  H272  single    0.970  0.020  1.090
 I17  C28  H281  single    0.970  0.020  1.090
 I17  C28  H282  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
 I17  H261  C26  C27   108.97  3.000
 I17  H261  C26  C30   109.35  3.000
 I17  C27   C26  C30   103.32  3.000
 I17  H261  C26  N9    105.91  3.000
 I17  C27   C26  N9    114.60  3.000
 I17  C30   C26  N9    114.59  3.000
 I17  C8    N9   C4    106.18  3.000
 I17  C8    N9   C26   127.42  3.000
 I17  C4    N9   C26   126.37  3.000
 I17  C5    C4   N3    126.85  3.000
 I17  C5    C4   N9    105.24  3.000
 I17  N3    C4   N9    127.91  3.000
 I17  C2    N3   C4    112.20  3.000
 I17  N10   C2   N1    117.05  3.000
 I17  N10   C2   N3    115.90  3.000
 I17  N1    C2   N3    127.03  3.000
 I17  N18   C6   C5    121.70  3.000
 I17  N18   C6   N1    119.45  3.000
 I17  C5    C6   N1    118.84  3.000
 I17  C6    N1   C2    119.40  3.000
 I17  N7    C5   C6    133.45  3.000
 I17  N7    C5   C4    110.88  3.000
 I17  C6    C5   C4    115.67  3.000
 I17  C8    N7   C5    104.21  3.000
 I17  H81   C8   N7    124.80  3.000
 I17  H81   C8   N9    121.70  3.000
 I17  N7    C8   N9    113.49  3.000
 I17  H181  N18  C19   118.41  3.000
 I17  H181  N18  C6    117.47  3.000
 I17  C19   N18  C6    123.52  3.000
 I17  H192  C19  H191  107.18  3.000
 I17  H192  C19  C20   109.78  3.000
 I17  H191  C19  C20   109.98  3.000
 I17  H192  C19  N18   109.38  3.000
 I17  H191  C19  N18   106.86  3.000
 I17  C20   C19  N18   113.44  3.000
 I17  H251  C25  C20   119.80  3.000
 I17  H251  C25  C24   119.53  3.000
 I17  C20   C25  C24   120.67  3.000
 I17  H241  C24  C23   120.06  3.000
 I17  H241  C24  C25   119.85  3.000
 I17  C23   C24  C25   120.08  3.000
 I17  H231  C23  C22   120.23  3.000
 I17  H231  C23  C24   120.16  3.000
 I17  C22   C23  C24   119.61  3.000
 I17  H221  C22  C21   119.80  3.000
 I17  H221  C22  C23   120.12  3.000
 I17  C21   C22  C23   120.08  3.000
 I17  H211  C21  C20   119.41  3.000
 I17  H211  C21  C22   119.85  3.000
 I17  C20   C21  C22   120.74  3.000
 I17  C21   C20  C25   118.82  3.000
 I17  C21   C20  C19   120.81  3.000
 I17  C25   C20  C19   120.37  3.000
 I17  H101  N10  C11   116.57  3.000
 I17  H101  N10  C2    114.66  3.000
 I17  C11   N10  C2    125.19  3.000
 I17  H111  C11  C12   108.50  3.000
 I17  H111  C11  C16   108.61  3.000
 I17  C12   C11  C16   110.62  3.000
 I17  H111  C11  N10   107.49  3.000
 I17  C12   C11  N10   112.25  3.000
 I17  C16   C11  N10   109.25  3.000
 I17  H141  C14  N17   107.08  3.000
 I17  H141  C14  C13   107.84  3.000
 I17  N17   C14  C13   114.38  3.000
 I17  H141  C14  C15   107.87  3.000
 I17  N17   C14  C15   109.68  3.000
 I17  C13   C14  C15   109.75  3.000
 I17  H152  C15  H151  106.61  3.000
 I17  H152  C15  C16   109.43  3.000
 I17  H151  C15  C16   109.95  3.000
 I17  H152  C15  C14   108.86  3.000
 I17  H151  C15  C14   109.77  3.000
 I17  C16   C15  C14   112.06  3.000
 I17  H162  C16  H161  106.75  3.000
 I17  H162  C16  C15   110.32  3.000
 I17  H161  C16  C15   109.06  3.000
 I17  H162  C16  C11   109.66  3.000
 I17  H161  C16  C11   109.16  3.000
 I17  C15   C16  C11   111.76  3.000
 I17  H122  C12  H121  106.96  3.000
 I17  H122  C12  C13   110.28  3.000
 I17  H121  C12  C13   109.64  3.000
 I17  H122  C12  C11   109.63  3.000
 I17  H121  C12  C11   108.81  3.000
 I17  C13   C12  C11   111.41  3.000
 I17  H132  C13  H131  106.47  3.000
 I17  H132  C13  C12   110.15  3.000
 I17  H131  C13  C12   109.60  3.000
 I17  H132  C13  C14   109.95  3.000
 I17  H131  C13  C14   108.35  3.000
 I17  C12   C13  C14   112.16  3.000
 I17  H172  N17  H171  105.40  3.000
 I17  H172  N17  C14   109.05  3.000
 I17  H171  N17  C14   109.54  3.000
 I17  H302  C30  H301  107.42  3.000
 I17  H302  C30  C29   110.25  3.000
 I17  H301  C30  C29   113.22  3.000
 I17  H302  C30  C26   109.66  3.000
 I17  H301  C30  C26   112.46  3.000
 I17  C29   C30  C26   103.80  3.000
 I17  H292  C29  H291  106.59  3.000
 I17  H292  C29  C28   111.91  3.000
 I17  H291  C29  C28   110.50  3.000
 I17  H292  C29  C30   110.92  3.000
 I17  H291  C29  C30   110.80  3.000
 I17  C28   C29  C30   106.19  3.000
 I17  H272  C27  H271  107.65  3.000
 I17  H272  C27  C28   113.49  3.000
 I17  H271  C27  C28   110.63  3.000
 I17  H272  C27  C26   112.72  3.000
 I17  H271  C27  C26   109.57  3.000
 I17  C28   C27  C26   102.73  3.000
 I17  H282  C28  H281  106.89  3.000
 I17  H282  C28  C27   111.95  3.000
 I17  H281  C28  C27   109.86  3.000
 I17  H282  C28  C29   112.42  3.000
 I17  H281  C28  C29   110.10  3.000
 I17  C27   C28  C29   105.64  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
 I17  CONST_01  C2    N3   C4   N9   180.00   0.0  0
 I17  CONST_02  C6    C5   C4   N9   180.00   0.0  0
 I17  CONST_03  N7    C5   C4   N9     0.00   0.0  0
 I17  CONST_04  C5    N7   C8   N9     0.00   0.0  0
 I17  CONST_05  N7    C8   N9   C4     0.00   0.0  0
 I17  CONST_06  N1    C2   N3   C4     0.00   0.0  0
 I17  CONST_07  N1    C6   C5   C4     0.00   0.0  0
 I17  CONST_08  C8    N7   C5   C4     0.00   0.0  0
 I17  CONST_09  C8    N9   C4   N3   180.00   0.0  0
 I17  CONST_10  C6    C5   C4   N3     0.00   0.0  0
 I17  CONST_11  N7    C5   C4   N3   180.00   0.0  0
 I17  CONST_12  C6    N1   C2   N3     0.00   0.0  0
 I17  CONST_13  C5    C4   N3   C2     0.00   0.0  0
 I17  CONST_14  C5    C6   N1   C2     0.00   0.0  0
 I17  CONST_15  C8    N7   C5   C6   180.00   0.0  0
 I17  CONST_16  N7    C5   C6   N1   180.00   0.0  0
 I17  CONST_17  C8    N9   C4   C5     0.00   0.0  0
 I17  CONST_18  C22   C23  C24  C25    0.00   0.0  0
 I17  CONST_19  C22   C21  C20  C25    0.00   0.0  0
 I17  CONST_20  C21   C20  C25  C24    0.00   0.0  0
 I17  CONST_21  C21   C22  C23  C24    0.00   0.0  0
 I17  CONST_22  C20   C25  C24  C23    0.00   0.0  0
 I17  CONST_23  C20   C21  C22  C23    0.00   0.0  0
 I17  CONST_24  N3    C4   N9   C26    0.00   0.0  0
 I17  CONST_25  C5    C4   N9   C26  180.00   0.0  0
 I17  CONST_26  N7    C8   N9   C26  180.00   0.0  0
 I17  CONST_27  N10   C2   N3   C4   180.00   0.0  0
 I17  CONST_28  N18   C6   C5   C4   180.00   0.0  0
 I17  CONST_29  N18   C6   N1   C2   180.00   0.0  0
 I17  CONST_30  N10   C2   N1   C6   180.00   0.0  0
 I17  CONST_31  N18   C6   C5   N7     0.00   0.0  0
 I17  CONST_32  C24   C25  C20  C19  180.00   0.0  0
 I17  CONST_33  C22   C21  C20  C19  180.00   0.0  0
 I17  CONST_34  C11   N10  C2   N3   180.00   0.0  0
 I17  CONST_35  C11   N10  C2   N1     0.00   0.0  0
 I17  CONST_36  H81   C8   N9   C26    0.00   0.0  0
 I17  CONST_37  H231  C23  C24  C25  180.00   0.0  0
 I17  CONST_38  H211  C21  C20  C25  180.00   0.0  0
 I17  CONST_39  H221  C22  C23  C24  180.00   0.0  0
 I17  CONST_40  H251  C25  C24  C23  180.00   0.0  0
 I17  CONST_41  H241  C24  C23  C22  180.00   0.0  0
 I17  CONST_42  C19   N18  C6   N1     0.00   0.0  0
 I17  CONST_43  C19   N18  C6   C5   180.00   0.0  0
 I17  CONST_44  H101  N10  C2   N3     0.00   0.0  0
 I17  CONST_45  H181  N18  C6   N1   180.00   0.0  0
 I17  Var_01    C28   C29  C30  C26  -19.57  30.0  1
 I17  Var_02    C29   C28  C27  C26   30.19  30.0  1
 I17  Var_03    C14   C15  C16  C11  -55.83  30.0  1
 I17  Var_04    C14   C13  C12  C11   55.89  30.0  1
 I17  Var_05    C27   C28  C29  C30   -6.61  30.0  1
 I17  Var_06    C20   C19  N18  C6    76.20  30.0  3
 I17  Var_07    C25   C20  C19  N18   62.58  30.0  2

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 I17  chir_01  C26  N9   C30  C27  negativ
 I17  chir_02  C11  N10  C16  C12  negativ
 I17  chir_03  C14  N17  C15  C13  negativ

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
 I17  plan-1  C19   0.020
 I17  plan-1  C25   0.020
 I17  plan-1  C24   0.020
 I17  plan-1  C23   0.020
 I17  plan-1  C22   0.020
 I17  plan-1  C21   0.020
 I17  plan-1  C20   0.020
 I17  plan-1  H241  0.020
 I17  plan-1  H231  0.020
 I17  plan-1  H221  0.020
 I17  plan-1  H211  0.020
 I17  plan-1  H251  0.020
 I17  plan-2  C6    0.020
 I17  plan-2  N18   0.020
 I17  plan-2  C19   0.020
 I17  plan-2  H181  0.020
 I17  plan-3  C26   0.020
 I17  plan-3  N9    0.020
 I17  plan-3  C4    0.020
 I17  plan-3  N3    0.020
 I17  plan-3  C2    0.020
 I17  plan-3  C6    0.020
 I17  plan-3  N1    0.020
 I17  plan-3  C5    0.020
 I17  plan-3  N7    0.020
 I17  plan-3  C8    0.020
 I17  plan-3  N18   0.020
 I17  plan-3  N10   0.020
 I17  plan-3  H81   0.020
 I17  plan-4  C2    0.020
 I17  plan-4  N10   0.020
 I17  plan-4  C11   0.020
 I17  plan-4  H101  0.020

