# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 03:03:17 2020
#   Inital geometry file: a 131 line input string
#   Ligand name: 2,2'-{[6-{[(4-methoxyphenyl)methyl]amino}-9-(propan-2-yl)-9H-purin-2-yl]azanediyl}di(ethan-1-ol)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(CNc2nc(nc3n(cnc23)C(C)C)N(CCO)CCO)cc1
#
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
 AJR  AJR  2,2'-{[6-{[(4-methoxyphenyl)methyl]amino}-9-(propan-2-yl)-9H-purin-2-yl]azanediyl}di(ethan-1-ol)  ligand  57  29  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_AJR
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
 AJR  N1   N  N     0  -0.541  -0.6708  -0.7234   0.1500
 AJR  N3   N  N     0  -0.457  -0.4179   2.9469   0.4488
 AJR  C4   C  CR6   0   0.619  -2.0161  -0.7274   0.0863
 AJR  C5   C  CR15  0   0.089  -1.5586   3.5719   0.4540
 AJR  C7   C  CH3   0  -0.675  -4.3834   4.2728   1.1584
 AJR  C8   C  CH3   0  -0.647  -4.4202   3.3697  -1.2004
 AJR  C10  C  CH2   0  -0.328  -1.8117  -3.1455  -0.1796
 AJR  C13  C  CH2   0  -0.321   2.1049  -0.7915   0.4491
 AJR  C15  C  CR16  0  -0.288   4.4898  -0.5206   1.2071
 AJR  C17  C  CR6   0   0.371   6.2604   0.0571  -0.3149
 AJR  C20  C  CH3   0  -0.437   8.5172   0.3242   0.3641
 AJR  O2   O  OH1   0  -0.670  -4.2165  -2.6803  -2.3616
 AJR  C9   C  CH2   0  -0.330  -4.0510  -2.0493  -0.0648
 AJR  N5   N  NT    0  -0.481  -2.6067  -1.9415  -0.0457
 AJR  C11  C  CH2   0  -0.154  -1.3027  -3.7020   1.1353
 AJR  O1   O  OH1   0  -0.670  -2.4033  -4.0493   1.9479
 AJR  C1   C  CR6   0   0.499  -0.0198   0.4258   0.2683
 AJR  C2   C  CR56  0  -0.056  -0.7607   1.6228   0.3295
 AJR  N4   N  NR5   0  -0.502  -2.6399   2.7370   0.3574
 AJR  C3   C  CR56  0   0.495  -2.1370   1.4732   0.2675
 AJR  N2   N  N     0  -0.521  -2.8160   0.3393   0.1454
 AJR  N6   N  NH1   0  -0.656   1.3230   0.4215   0.3176
 AJR  C14  C  CR6   0   0.046   3.5554  -0.5057   0.1834
 AJR  C19  C  CR16  0  -0.269   3.9985  -0.1978  -1.1044
 AJR  C18  C  CR16  0  -0.328   5.3272   0.0786  -1.3567
 AJR  C16  C  CR16  0  -0.371   5.8342  -0.2458   0.9743
 AJR  H1   H  HCR5  0   0.282  -1.6752   4.6422   0.5325
 AJR  H2   H  HCH1  0   0.262  -4.5997   2.2220   0.5975
 AJR  H3   H  HCH3  0   0.233  -3.9078   5.1955   0.8227
 AJR  H4   H  HCH3  0   0.251  -5.4598   4.4402   1.1479
 AJR  H5   H  HCH3  0   0.247  -4.0813   4.0825   2.1882
 AJR  H7   H  HCH3  0   0.228  -3.8633   4.2229  -1.5913
 AJR  H8   H  HCH3  0   0.242  -4.2109   2.5037  -1.8284
 AJR  H6   H  HCH3  0   0.237  -5.4837   3.5949  -1.2817
 AJR  H11  H  HCH2  0   0.246  -2.4256  -3.8948  -0.6800
 AJR  H12  H  HCH2  0   0.245  -0.9556  -2.9595  -0.8284
 AJR  H21  H  HCH2  0   0.242   1.9874  -1.2271   1.4471
 AJR  H20  H  HCH2  0   0.257   1.7212  -1.5285  -0.2574
 AJR  H22  H  HCR6  0   0.256   4.1737  -0.7525   2.2174
 AJR  H26  H  HCH3  0   0.260   9.4615   0.5679  -0.1163
 AJR  H27  H  HCH3  0   0.228   8.3146   1.0672   1.1400
 AJR  H28  H  HCH3  0   0.228   8.6055  -0.6589   0.8338
 AJR  H18  H  HOH1  0   0.453  -4.5377  -2.4121  -3.2268
 AJR  H17  H  HCH2  0   0.205  -4.4316  -0.7177  -1.7015
 AJR  H16  H  HCH2  0   0.192  -5.7696  -1.7937  -1.2923
 AJR  H10  H  HCH2  0   0.244  -4.4841  -1.3746   0.6745
 AJR  H9   H  HCH2  0   0.247  -4.3145  -3.0615   0.2431
 AJR  H13  H  HCH2  0   0.192  -0.6738  -4.5743   0.9100
 AJR  H14  H  HCH2  0   0.204  -0.6612  -2.9576   1.6193
 AJR  H15  H  HOH1  0   0.453  -2.0692  -4.3165   2.8086
 AJR  H19  H  HNH1  0   0.396   1.7706   1.2887   0.5685
 AJR  H25  H  HCR6  0   0.254   3.2906  -0.1782  -1.9247
 AJR  H24  H  HCR6  0   0.262   5.6572   0.3106  -2.3617
 AJR  H23  H  HCR6  0   0.279   6.5236  -0.2711   1.8069
 AJR  C6   C  CH1   0  -0.115  -4.0499   3.0989   0.2516
 AJR  O3   O  O2    0  -0.470   7.5336   0.3377  -0.6510
 AJR  C12  C  CH2   0  -0.154  -4.6785  -1.7446  -1.4112

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
 AJR  C5   N3   aromatic  1.301  0.020  1.301
 AJR  C5   N4   aromatic  1.370  0.020  1.370
 AJR  C7   C6   single    1.520  0.020  1.520
 AJR  C6   N4   single    1.459  0.020  1.459
 AJR  C6   C8   single    1.523  0.020  1.523
 AJR  N3   C2   aromatic  1.373  0.020  1.373
 AJR  N4   C3   aromatic  1.363  0.020  1.363
 AJR  C2   C3   aromatic  1.386  0.020  1.386
 AJR  C2   C1   aromatic  1.409  0.020  1.409
 AJR  C3   N2   aromatic  1.327  0.020  1.327
 AJR  N6   C1   single    1.344  0.020  1.344
 AJR  N6   C13  single    1.449  0.020  1.449
 AJR  C1   N1   aromatic  1.326  0.020  1.326
 AJR  N2   C4   aromatic  1.335  0.020  1.335
 AJR  C13  C14  single    1.502  0.020  1.502
 AJR  N1   C4   aromatic  1.347  0.020  1.347
 AJR  C4   N5   single    1.357  0.020  1.357
 AJR  C11  O1   single    1.412  0.020  1.412
 AJR  C11  C10  single    1.516  0.020  1.516
 AJR  C15  C14  aromatic  1.386  0.020  1.386
 AJR  C15  C16  aromatic  1.392  0.020  1.392
 AJR  C14  C19  aromatic  1.396  0.020  1.396
 AJR  N5   C10  single    1.449  0.020  1.449
 AJR  N5   C9   single    1.448  0.020  1.448
 AJR  C16  C17  aromatic  1.391  0.020  1.391
 AJR  C19  C18  aromatic  1.380  0.020  1.380
 AJR  C9   C12  single    1.516  0.020  1.516
 AJR  C12  O2   single    1.411  0.020  1.411
 AJR  C17  C18  aromatic  1.399  0.020  1.399
 AJR  C17  O3   single    1.346  0.020  1.346
 AJR  C20  O3   single    1.413  0.020  1.413
 AJR  C5   H1   single    0.930  0.020  1.080
 AJR  C6   H2   single    0.970  0.020  1.090
 AJR  C7   H3   single    0.970  0.020  1.090
 AJR  C7   H4   single    0.970  0.020  1.090
 AJR  C7   H5   single    0.970  0.020  1.090
 AJR  C8   H7   single    0.970  0.020  1.090
 AJR  C8   H8   single    0.970  0.020  1.090
 AJR  C8   H6   single    0.970  0.020  1.090
 AJR  C10  H11  single    0.970  0.020  1.090
 AJR  C10  H12  single    0.970  0.020  1.090
 AJR  C13  H21  single    0.970  0.020  1.090
 AJR  C13  H20  single    0.970  0.020  1.090
 AJR  C15  H22  single    0.930  0.020  1.080
 AJR  C20  H26  single    0.970  0.020  1.090
 AJR  C20  H27  single    0.970  0.020  1.090
 AJR  C20  H28  single    0.970  0.020  1.090
 AJR  O2   H18  single    0.850  0.020  0.980
 AJR  C12  H17  single    0.970  0.020  1.090
 AJR  C12  H16  single    0.970  0.020  1.090
 AJR  C9   H10  single    0.970  0.020  1.090
 AJR  C9   H9   single    0.970  0.020  1.090
 AJR  C11  H13  single    0.970  0.020  1.090
 AJR  C11  H14  single    0.970  0.020  1.090
 AJR  O1   H15  single    0.850  0.020  0.980
 AJR  N6   H19  single    0.890  0.020  1.040
 AJR  C19  H25  single    0.930  0.020  1.080
 AJR  C18  H24  single    0.930  0.020  1.080
 AJR  C16  H23  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
 AJR  C1   N1   C4   119.82  3.000
 AJR  C2   N3   C5   104.17  3.000
 AJR  N2   C4   N5   117.30  3.000
 AJR  N5   C4   N1   116.24  3.000
 AJR  N2   C4   N1   126.46  3.000
 AJR  H1   C5   N4   121.62  3.000
 AJR  H1   C5   N3   124.85  3.000
 AJR  N4   C5   N3   113.53  3.000
 AJR  H5   C7   H4   108.05  3.000
 AJR  H5   C7   H3   108.53  3.000
 AJR  H4   C7   H3   107.33  3.000
 AJR  H5   C7   C6   111.59  3.000
 AJR  H4   C7   C6   109.24  3.000
 AJR  H3   C7   C6   111.95  3.000
 AJR  H6   C8   H8   107.97  3.000
 AJR  H6   C8   H7   108.03  3.000
 AJR  H8   C8   H7   108.47  3.000
 AJR  H6   C8   C6   110.19  3.000
 AJR  H8   C8   C6   111.19  3.000
 AJR  H7   C8   C6   110.88  3.000
 AJR  H12  C10  H11  106.63  3.000
 AJR  H12  C10  C11  108.37  3.000
 AJR  H11  C10  C11  109.57  3.000
 AJR  H12  C10  N5   110.12  3.000
 AJR  H11  C10  N5   107.73  3.000
 AJR  C11  C10  N5   114.15  3.000
 AJR  H20  C13  H21  106.48  3.000
 AJR  H20  C13  C14  110.72  3.000
 AJR  H21  C13  C14  109.90  3.000
 AJR  H20  C13  N6   108.48  3.000
 AJR  H21  C13  N6   110.96  3.000
 AJR  C14  C13  N6   110.23  3.000
 AJR  H22  C15  C16  118.68  3.000
 AJR  H22  C15  C14  119.62  3.000
 AJR  C16  C15  C14  121.70  3.000
 AJR  C16  C17  O3   124.50  3.000
 AJR  O3   C17  C18  116.22  3.000
 AJR  C16  C17  C18  119.28  3.000
 AJR  H28  C20  H27  108.73  3.000
 AJR  H28  C20  H26  108.74  3.000
 AJR  H27  C20  H26  108.80  3.000
 AJR  H28  C20  O3   111.93  3.000
 AJR  H27  C20  O3   111.98  3.000
 AJR  H26  C20  O3   106.56  3.000
 AJR  H18  O2   C12  108.17  3.000
 AJR  H9   C9   H10  106.67  3.000
 AJR  H9   C9   N5   107.84  3.000
 AJR  H10  C9   N5   109.94  3.000
 AJR  H9   C9   C12  109.71  3.000
 AJR  H10  C9   C12  108.26  3.000
 AJR  N5   C9   C12  114.17  3.000
 AJR  C9   N5   C10  118.95  3.000
 AJR  C9   N5   C4   120.13  3.000
 AJR  C10  N5   C4   120.92  3.000
 AJR  H14  C11  H13  107.15  3.000
 AJR  H14  C11  O1   111.68  3.000
 AJR  H13  C11  O1   111.65  3.000
 AJR  H14  C11  C10  109.30  3.000
 AJR  H13  C11  C10  107.81  3.000
 AJR  O1   C11  C10  109.14  3.000
 AJR  H15  O1   C11  108.24  3.000
 AJR  N6   C1   C2   121.77  3.000
 AJR  N6   C1   N1   119.42  3.000
 AJR  C2   C1   N1   118.81  3.000
 AJR  C3   C2   C1   115.38  3.000
 AJR  C1   C2   N3   133.77  3.000
 AJR  C3   C2   N3   110.85  3.000
 AJR  C3   N4   C6   125.56  3.000
 AJR  C3   N4   C5   106.17  3.000
 AJR  C6   N4   C5   128.07  3.000
 AJR  N2   C3   N4   127.54  3.000
 AJR  N2   C3   C2   127.19  3.000
 AJR  N4   C3   C2   105.27  3.000
 AJR  C3   N2   C4   112.35  3.000
 AJR  H19  N6   C1   116.77  3.000
 AJR  H19  N6   C13  117.26  3.000
 AJR  C1   N6   C13  123.04  3.000
 AJR  C19  C14  C15  118.01  3.000
 AJR  C19  C14  C13  120.76  3.000
 AJR  C15  C14  C13  121.22  3.000
 AJR  H25  C19  C18  119.13  3.000
 AJR  H25  C19  C14  119.66  3.000
 AJR  C18  C19  C14  121.21  3.000
 AJR  H24  C18  C19  120.38  3.000
 AJR  H24  C18  C17  119.42  3.000
 AJR  C19  C18  C17  120.20  3.000
 AJR  H23  C16  C17  121.56  3.000
 AJR  H23  C16  C15  118.84  3.000
 AJR  C17  C16  C15  119.60  3.000
 AJR  H2   C6   N4   105.34  3.000
 AJR  H2   C6   C8   108.82  3.000
 AJR  N4   C6   C8   110.37  3.000
 AJR  H2   C6   C7   108.72  3.000
 AJR  C8   C6   C7   112.22  3.000
 AJR  N4   C6   C7   111.11  3.000
 AJR  C20  O3   C17  118.48  3.000
 AJR  H16  C12  H17  107.12  3.000
 AJR  H16  C12  C9   107.81  3.000
 AJR  H17  C12  C9   109.29  3.000
 AJR  H16  C12  O2   111.62  3.000
 AJR  H17  C12  O2   111.67  3.000
 AJR  C9   C12  O2   109.22  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
 AJR  CONST_01  N3   C2   C1   N1   180.00   0.0  0
 AJR  CONST_02  C3   C2   C1   N1     0.00   0.0  0
 AJR  CONST_03  C3   N2   C4   N1     0.00   0.0  0
 AJR  CONST_04  C3   N4   C5   N3     0.00   0.0  0
 AJR  CONST_05  N4   C3   C2   N3     0.00   0.0  0
 AJR  CONST_06  N2   C3   C2   N3   180.00   0.0  0
 AJR  CONST_07  N4   C3   N2   C4   180.00   0.0  0
 AJR  CONST_08  C2   C3   N2   C4     0.00   0.0  0
 AJR  CONST_09  C2   C1   N1   C4     0.00   0.0  0
 AJR  CONST_10  C3   C2   N3   C5     0.00   0.0  0
 AJR  CONST_11  C1   C2   N3   C5   180.00   0.0  0
 AJR  CONST_12  C2   C3   N4   C5     0.00   0.0  0
 AJR  CONST_13  N2   C3   N4   C5   180.00   0.0  0
 AJR  CONST_14  C18  C19  C14  C15    0.00   0.0  0
 AJR  CONST_15  C18  C17  C16  C15    0.00   0.0  0
 AJR  CONST_16  C14  C15  C16  C17    0.00   0.0  0
 AJR  CONST_17  C14  C19  C18  C17    0.00   0.0  0
 AJR  CONST_18  N4   C3   C2   C1   180.00   0.0  0
 AJR  CONST_19  N2   C3   C2   C1     0.00   0.0  0
 AJR  CONST_20  N2   C4   N1   C1     0.00   0.0  0
 AJR  CONST_21  N4   C5   N3   C2     0.00   0.0  0
 AJR  CONST_22  C16  C15  C14  C19    0.00   0.0  0
 AJR  CONST_23  C16  C17  C18  C19    0.00   0.0  0
 AJR  CONST_24  C6   N4   C5   N3   180.00   0.0  0
 AJR  CONST_25  N6   C1   C2   N3     0.00   0.0  0
 AJR  CONST_26  N6   C1   N1   C4   180.00   0.0  0
 AJR  CONST_27  C2   C3   N4   C6   180.00   0.0  0
 AJR  CONST_28  N2   C3   N4   C6     0.00   0.0  0
 AJR  CONST_29  C16  C15  C14  C13  180.00   0.0  0
 AJR  CONST_30  C18  C19  C14  C13  180.00   0.0  0
 AJR  CONST_31  O3   C17  C16  C15  180.00   0.0  0
 AJR  CONST_32  C3   N2   C4   N5   180.00   0.0  0
 AJR  CONST_33  C1   N1   C4   N5   180.00   0.0  0
 AJR  CONST_34  N6   C1   C2   C3   180.00   0.0  0
 AJR  CONST_35  O3   C17  C18  C19  180.00   0.0  0
 AJR  CONST_36  H25  C19  C14  C15  180.00   0.0  0
 AJR  CONST_37  H22  C15  C16  C17  180.00   0.0  0
 AJR  CONST_38  H1   C5   N3   C2   180.00   0.0  0
 AJR  CONST_39  H23  C16  C15  C14  180.00   0.0  0
 AJR  CONST_40  H24  C18  C19  C14  180.00   0.0  0
 AJR  CONST_41  C13  N6   C1   N1     0.00   0.0  0
 AJR  CONST_42  C10  N5   C4   N1     0.00   0.0  0
 AJR  CONST_43  C9   N5   C4   N1   180.00   0.0  0
 AJR  CONST_44  N2   C4   N5   C10  180.00   0.0  0
 AJR  CONST_45  C2   C1   N6   C13  180.00   0.0  0
 AJR  CONST_46  N2   C4   N5   C9     0.00   0.0  0
 AJR  CONST_47  H19  N6   C1   N1   180.00   0.0  0
 AJR  Var_01    C7   C6   N4   C5   -40.11  30.0  3
 AJR  Var_02    N6   C13  C14  C15  108.95  30.0  3
 AJR  Var_03    C16  C17  O3   C20    0.18  30.0  1
 AJR  Var_04    C14  C13  N6   C1   168.01  30.0  3
 AJR  Var_05    C11  C10  N5   C4    81.76  30.0  3
 AJR  Var_06    C12  C9   N5   C4    81.34  30.0  3
 AJR  Var_07    H26  C20  O3   C17  179.67  30.0  3
 AJR  Var_08    H3   C7   C6   N4    68.03  30.0  3
 AJR  Var_09    H7   C8   C6   N4   -63.03  30.0  3
 AJR  Var_10    N5   C9   C12  O2    62.11  30.0  1
 AJR  Var_11    O1   C11  C10  N5    61.55  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
 AJR  plan-1  C13  0.020
 AJR  plan-1  C15  0.020
 AJR  plan-1  C17  0.020
 AJR  plan-1  C14  0.020
 AJR  plan-1  C19  0.020
 AJR  plan-1  C18  0.020
 AJR  plan-1  C16  0.020
 AJR  plan-1  H22  0.020
 AJR  plan-1  H25  0.020
 AJR  plan-1  H24  0.020
 AJR  plan-1  H23  0.020
 AJR  plan-1  O3   0.020
 AJR  plan-2  N1   0.020
 AJR  plan-2  N3   0.020
 AJR  plan-2  C4   0.020
 AJR  plan-2  C5   0.020
 AJR  plan-2  N5   0.020
 AJR  plan-2  C1   0.020
 AJR  plan-2  C2   0.020
 AJR  plan-2  N4   0.020
 AJR  plan-2  C3   0.020
 AJR  plan-2  N2   0.020
 AJR  plan-2  N6   0.020
 AJR  plan-2  H1   0.020
 AJR  plan-2  C6   0.020
 AJR  plan-3  C4   0.020
 AJR  plan-3  C10  0.020
 AJR  plan-3  C9   0.020
 AJR  plan-3  N5   0.020
 AJR  plan-4  C13  0.020
 AJR  plan-4  C1   0.020
 AJR  plan-4  N6   0.020
 AJR  plan-4  H19  0.020

