# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 12:01:57 2020
#   Inital geometry file: a 97 line input string
#   Ligand name: 2-{[6-(benzylamino)-9-methyl-9H-purin-2-yl]amino}ethanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1cnc2c(NCc3ccccc3)nc(NCCO)nc12
#
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
 OLO  OLO  2-{[6-(benzylamino)-9-methyl-9H-purin-2-yl]amino}ethanol  ligand  40  22  .  2021-08-17  2021-08-17  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_OLO
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
 OLO  N    N  NR5   0  -0.495   3.0016   0.1314   2.3570
 OLO  C    C  CR15  0   0.084   3.7085  -0.7792   1.6191
 OLO  N1   N  N     0  -0.454   3.0055  -1.3496   0.6860
 OLO  C3A  C  CR56  0  -0.053   1.7603  -0.7843   0.8129
 OLO  C7A  C  CR56  0   0.492   1.7388   0.1382   1.8483
 OLO  C1   C  CR6   0   0.518   0.5438  -0.9534   0.1239
 OLO  N2   N  N     0  -0.522  -0.5063  -0.2309   0.4965
 OLO  C2   C  CR6   0   0.569  -0.3893   0.6257   1.5227
 OLO  N3   N  N     0  -0.522   0.7036   0.8660   2.2517
 OLO  C3   C  CH3   0  -0.526   3.4813   0.9166   3.4687
 OLO  N4   N  NH1   0  -0.649  -1.4921   1.3474   1.8411
 OLO  C4   C  CH2   0  -0.334  -2.8134   1.0416   1.3512
 OLO  C5   C  CH2   0  -0.161  -3.4456  -0.1841   1.9836
 OLO  O    O  OH1   0  -0.674  -3.5735   0.0370   3.3711
 OLO  N5   N  NH1   0  -0.650   0.4162  -1.8424  -0.8731
 OLO  C6   C  CH2   0  -0.395  -0.7544  -1.9344  -1.7177
 OLO  C7   C  CR16  0  -0.301   0.0737  -0.9380  -3.8735
 OLO  C8   C  CR16  0  -0.243   0.0664   0.0461  -4.8514
 OLO  C9   C  CR16  0  -0.268  -0.8138   1.1174  -4.7536
 OLO  C10  C  CR16  0  -0.245  -1.6840   1.1950  -3.6750
 OLO  C11  C  CR16  0  -0.299  -1.6709   0.2082  -2.6967
 OLO  C12  C  CR6   0   0.123  -0.7942  -0.8678  -2.7856
 OLO  H    H  HCR5  0   0.283   4.7509  -0.9732   1.8262
 OLO  H31  H  HCH3  0   0.259   3.2754   1.9724   3.3057
 OLO  H32  H  HCH3  0   0.258   3.0072   0.6039   4.3974
 OLO  H33  H  HCH3  0   0.263   4.5554   0.7807   3.5609
 OLO  HN4  H  HNH1  0   0.383  -1.4299   1.8605   2.7048
 OLO  H41  H  HCH2  0   0.248  -3.4418   1.9159   1.5311
 OLO  H42  H  HCH2  0   0.251  -2.7753   0.8937   0.2728
 OLO  H51  H  HCH2  0   0.197  -4.4195  -0.3553   1.5054
 OLO  H52  H  HCH2  0   0.201  -2.8228  -1.0606   1.7686
 OLO  HO   H  HOH1  0   0.454  -3.8688  -0.7808   3.7801
 OLO  HN5  H  HNH1  0   0.399   1.2543  -2.3079  -1.1809
 OLO  H61  H  HCH2  0   0.273  -0.7386  -2.9234  -2.1773
 OLO  H62  H  HCH2  0   0.266  -1.6467  -1.8827  -1.0952
 OLO  H8   H  HCR6  0   0.254   0.7438  -0.0244  -5.6928
 OLO  H9   H  HCR6  0   0.255  -0.8226   1.8850  -5.5164
 OLO  H10  H  HCR6  0   0.253  -2.3731   2.0256  -3.5921
 OLO  H11  H  HCR6  0   0.258  -2.3471   0.2761  -1.8542
 OLO  H7   H  HCR6  0   0.249   0.7600  -1.7731  -3.9609

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
 OLO  N    C    aromatic  1.369  0.020  1.369
 OLO  N    C7A  aromatic  1.361  0.020  1.361
 OLO  N    C3   single    1.443  0.020  1.443
 OLO  C    N1   aromatic  1.300  0.020  1.300
 OLO  C    H    single    0.930  0.020  1.080
 OLO  N1   C3A  aromatic  1.373  0.020  1.373
 OLO  C3A  C7A  aromatic  1.387  0.020  1.387
 OLO  C3A  C1   aromatic  1.408  0.020  1.408
 OLO  C7A  N3   aromatic  1.328  0.020  1.328
 OLO  C1   N2   aromatic  1.328  0.020  1.328
 OLO  C1   N5   single    1.342  0.020  1.342
 OLO  N2   C2   aromatic  1.342  0.020  1.342
 OLO  C2   N3   aromatic  1.335  0.020  1.335
 OLO  C2   N4   single    1.356  0.020  1.356
 OLO  C3   H31  single    0.970  0.020  1.090
 OLO  C3   H32  single    0.970  0.020  1.090
 OLO  C3   H33  single    0.970  0.020  1.090
 OLO  N4   C4   single    1.442  0.020  1.442
 OLO  N4   HN4  single    0.890  0.020  1.040
 OLO  C4   C5   single    1.517  0.020  1.517
 OLO  C4   H41  single    0.970  0.020  1.090
 OLO  C4   H42  single    0.970  0.020  1.090
 OLO  C5   O    single    1.411  0.020  1.411
 OLO  C5   H51  single    0.970  0.020  1.090
 OLO  C5   H52  single    0.970  0.020  1.090
 OLO  O    HO   single    0.850  0.020  0.980
 OLO  N5   C6   single    1.446  0.020  1.446
 OLO  N5   HN5  single    0.860  0.020  1.020
 OLO  C6   C12  single    1.510  0.020  1.510
 OLO  C6   H61  single    0.970  0.020  1.090
 OLO  C6   H62  single    0.970  0.020  1.090
 OLO  C7   C8   aromatic  1.387  0.020  1.387
 OLO  C7   C12  aromatic  1.393  0.020  1.393
 OLO  C7   H7   single    0.930  0.020  1.080
 OLO  C8   C9   aromatic  1.390  0.020  1.390
 OLO  C8   H8   single    0.930  0.020  1.080
 OLO  C9   C10  aromatic  1.388  0.020  1.388
 OLO  C9   H9   single    0.930  0.020  1.080
 OLO  C10  C11  aromatic  1.390  0.020  1.390
 OLO  C10  H10  single    0.930  0.020  1.080
 OLO  C11  C12  aromatic  1.391  0.020  1.391
 OLO  C11  H11  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
 OLO  C3   N    C7A  126.40  3.000
 OLO  C3   N    C    127.27  3.000
 OLO  C7A  N    C    106.32  3.000
 OLO  H    C    N1   125.49  3.000
 OLO  H    C    N    120.96  3.000
 OLO  N1   C    N    113.55  3.000
 OLO  C3A  N1   C    104.09  3.000
 OLO  C1   C3A  C7A  115.58  3.000
 OLO  C1   C3A  N1   133.52  3.000
 OLO  C7A  C3A  N1   110.90  3.000
 OLO  N3   C7A  C3A  127.10  3.000
 OLO  N3   C7A  N    127.75  3.000
 OLO  C3A  C7A  N    105.14  3.000
 OLO  N5   C1   N2   119.59  3.000
 OLO  N5   C1   C3A  121.68  3.000
 OLO  N2   C1   C3A  118.71  3.000
 OLO  C2   N2   C1   119.54  3.000
 OLO  N4   C2   N3   116.21  3.000
 OLO  N4   C2   N2   116.65  3.000
 OLO  N3   C2   N2   127.13  3.000
 OLO  C2   N3   C7A  111.93  3.000
 OLO  H33  C3   H32  108.80  3.000
 OLO  H33  C3   H31  108.73  3.000
 OLO  H32  C3   H31  108.91  3.000
 OLO  H33  C3   N    109.02  3.000
 OLO  H32  C3   N    110.87  3.000
 OLO  H31  C3   N    110.46  3.000
 OLO  HN4  N4   C4   117.15  3.000
 OLO  HN4  N4   C2   115.00  3.000
 OLO  C4   N4   C2   123.55  3.000
 OLO  H42  C4   H41  106.98  3.000
 OLO  H42  C4   C5   108.51  3.000
 OLO  H41  C4   C5   109.79  3.000
 OLO  H42  C4   N4   109.46  3.000
 OLO  H41  C4   N4   107.56  3.000
 OLO  C5   C4   N4   114.30  3.000
 OLO  H52  C5   H51  107.07  3.000
 OLO  H52  C5   O    111.70  3.000
 OLO  H51  C5   O    111.85  3.000
 OLO  H52  C5   C4   109.11  3.000
 OLO  H51  C5   C4   108.29  3.000
 OLO  O    C5   C4   108.73  3.000
 OLO  HO   O    C5   108.25  3.000
 OLO  HN5  N5   C6   117.76  3.000
 OLO  HN5  N5   C1   117.02  3.000
 OLO  C6   N5   C1   123.57  3.000
 OLO  H62  C6   H61  107.20  3.000
 OLO  H62  C6   C12  110.43  3.000
 OLO  H61  C6   C12  110.05  3.000
 OLO  H62  C6   N5   109.04  3.000
 OLO  H61  C6   N5   106.98  3.000
 OLO  C12  C6   N5   112.92  3.000
 OLO  H7   C7   C12  119.73  3.000
 OLO  H7   C7   C8   119.52  3.000
 OLO  C12  C7   C8   120.75  3.000
 OLO  H8   C8   C9   120.08  3.000
 OLO  H8   C8   C7   119.89  3.000
 OLO  C9   C8   C7   120.03  3.000
 OLO  H9   C9   C10  120.20  3.000
 OLO  H9   C9   C8   120.14  3.000
 OLO  C10  C9   C8   119.66  3.000
 OLO  H10  C10  C11  119.80  3.000
 OLO  H10  C10  C9   120.11  3.000
 OLO  C11  C10  C9   120.09  3.000
 OLO  H11  C11  C12  119.48  3.000
 OLO  H11  C11  C10  119.83  3.000
 OLO  C12  C11  C10  120.69  3.000
 OLO  C11  C12  C7   118.79  3.000
 OLO  C11  C12  C6   121.19  3.000
 OLO  C7   C12  C6   120.01  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
 OLO  CONST_01  C3A  N1   C    N      0.00   0.0  0
 OLO  CONST_02  N1   C3A  C7A  N      0.00   0.0  0
 OLO  CONST_03  C1   C3A  C7A  N    180.00   0.0  0
 OLO  CONST_04  C2   N3   C7A  N    180.00   0.0  0
 OLO  CONST_05  C3A  C7A  N    C      0.00   0.0  0
 OLO  CONST_06  N3   C7A  N    C    180.00   0.0  0
 OLO  CONST_07  C7A  C3A  N1   C      0.00   0.0  0
 OLO  CONST_08  C1   C3A  N1   C    180.00   0.0  0
 OLO  CONST_09  C7A  N    C    N1     0.00   0.0  0
 OLO  CONST_10  N3   C7A  C3A  N1   180.00   0.0  0
 OLO  CONST_11  N2   C1   C3A  N1   180.00   0.0  0
 OLO  CONST_12  C2   N3   C7A  C3A    0.00   0.0  0
 OLO  CONST_13  C2   N2   C1   C3A    0.00   0.0  0
 OLO  CONST_14  N2   C1   C3A  C7A    0.00   0.0  0
 OLO  CONST_15  N2   C2   N3   C7A    0.00   0.0  0
 OLO  CONST_16  N3   C7A  C3A  C1     0.00   0.0  0
 OLO  CONST_17  N3   C2   N2   C1     0.00   0.0  0
 OLO  CONST_18  C10  C9   C8   C7     0.00   0.0  0
 OLO  CONST_19  C10  C11  C12  C7     0.00   0.0  0
 OLO  CONST_20  C11  C12  C7   C8     0.00   0.0  0
 OLO  CONST_21  C11  C10  C9   C8     0.00   0.0  0
 OLO  CONST_22  C12  C7   C8   C9     0.00   0.0  0
 OLO  CONST_23  C12  C11  C10  C9     0.00   0.0  0
 OLO  CONST_24  C3   N    C    N1   180.00   0.0  0
 OLO  CONST_25  N5   C1   C3A  N1     0.00   0.0  0
 OLO  CONST_26  C3   N    C7A  C3A  180.00   0.0  0
 OLO  CONST_27  N5   C1   C3A  C7A  180.00   0.0  0
 OLO  CONST_28  N4   C2   N3   C7A  180.00   0.0  0
 OLO  CONST_29  N4   C2   N2   C1   180.00   0.0  0
 OLO  CONST_30  N5   C1   N2   C2   180.00   0.0  0
 OLO  CONST_31  C3   N    C7A  N3     0.00   0.0  0
 OLO  CONST_32  C8   C7   C12  C6   180.00   0.0  0
 OLO  CONST_33  C10  C11  C12  C6   180.00   0.0  0
 OLO  CONST_34  H    C    N1   C3A  180.00   0.0  0
 OLO  CONST_35  H9   C9   C8   C7   180.00   0.0  0
 OLO  CONST_36  H11  C11  C12  C7   180.00   0.0  0
 OLO  CONST_37  H10  C10  C9   C8   180.00   0.0  0
 OLO  CONST_38  H7   C7   C8   C9   180.00   0.0  0
 OLO  CONST_39  H8   C8   C9   C10  180.00   0.0  0
 OLO  CONST_40  C6   N5   C1   C3A  180.00   0.0  0
 OLO  CONST_41  C6   N5   C1   N2     0.00   0.0  0
 OLO  CONST_42  C4   N4   C2   N2     0.00   0.0  0
 OLO  CONST_43  C4   N4   C2   N3   180.00   0.0  0
 OLO  CONST_44  HN5  N5   C1   C3A    0.00   0.0  0
 OLO  CONST_45  HN4  N4   C2   N2   180.00   0.0  0
 OLO  Var_01    C12  C6   N5   C1    78.32  30.0  3
 OLO  Var_02    C7   C12  C6   N5    72.51  30.0  2
 OLO  Var_03    H31  C3   N    C    127.21  30.0  2
 OLO  Var_04    C5   C4   N4   C2    73.11  30.0  3
 OLO  Var_05    O    C5   C4   N4    61.16  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
 OLO  plan-1  C6   0.020
 OLO  plan-1  C7   0.020
 OLO  plan-1  C8   0.020
 OLO  plan-1  C9   0.020
 OLO  plan-1  C10  0.020
 OLO  plan-1  C11  0.020
 OLO  plan-1  C12  0.020
 OLO  plan-1  H8   0.020
 OLO  plan-1  H9   0.020
 OLO  plan-1  H10  0.020
 OLO  plan-1  H11  0.020
 OLO  plan-1  H7   0.020
 OLO  plan-2  N    0.020
 OLO  plan-2  C    0.020
 OLO  plan-2  N1   0.020
 OLO  plan-2  C3A  0.020
 OLO  plan-2  C7A  0.020
 OLO  plan-2  C1   0.020
 OLO  plan-2  N2   0.020
 OLO  plan-2  C2   0.020
 OLO  plan-2  N3   0.020
 OLO  plan-2  C3   0.020
 OLO  plan-2  N4   0.020
 OLO  plan-2  N5   0.020
 OLO  plan-2  H    0.020
 OLO  plan-3  C2   0.020
 OLO  plan-3  N4   0.020
 OLO  plan-3  C4   0.020
 OLO  plan-3  HN4  0.020
 OLO  plan-4  C1   0.020
 OLO  plan-4  N5   0.020
 OLO  plan-4  C6   0.020
 OLO  plan-4  HN5  0.020

