# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 19:30:40 2020
#   Inital geometry file: a 121 line input string
#   Ligand name: (2R)-2-({6-[(3-chlorophenyl)amino]-9-(1-methylethyl)-9H-purin-2-yl}amino)-3-methylbutan-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[C@H](CO)Nc1nc(Nc2cccc(Cl)c2)c3ncn(C(C)C)c3n1
#
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
 P01  P01  (2R)-2-({6-[(3-chlorophenyl)amino]-9-(1-methylethyl)-9H-purin-2-yl}amino)-3-methylbutan-1-ol  ligand  52  27  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_P01
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
 P01  CL1   CL  CL    0  -0.128   5.1166  -4.2200   0.5949
 P01  C5A   C   CR6   0  -0.022   4.1763  -2.7644   0.5236
 P01  C6A   C   CR16  0  -0.327   2.7998  -2.8652   0.4756
 P01  C1A   C   CR6   0   0.378   2.0181  -1.7054   0.4181
 P01  C2A   C   CR16  0  -0.319   2.6526  -0.4602   0.4111
 P01  C3A   C   CR16  0  -0.253   4.0373  -0.3970   0.4595
 P01  C4A   C   CR16  0  -0.242   4.8226  -1.5379   0.5156
 P01  N6    N   NH1   0  -0.776   0.6441  -1.8971   0.3721
 P01  C6    C   CR6   0   0.533  -0.3791  -1.0144   0.2439
 P01  C5    C   CR56  0  -0.074  -1.6924  -1.5021   0.1593
 P01  N7    N   N     0  -0.457  -2.2312  -2.7632   0.1801
 P01  C4    C   CR56  0   0.502  -2.6825  -0.5411   0.0040
 P01  N9    N   NR5   0  -0.502  -3.8487  -1.2408  -0.0693
 P01  C10   C   CH1   0  -0.134  -5.1881  -0.6865  -0.2471
 P01  C11   C   CH3   0  -0.649  -5.7939  -1.1580  -1.5615
 P01  C12   C   CH3   0  -0.649  -6.0677  -1.0095   0.9517
 P01  C8    C   CR15  0   0.096  -3.5089  -2.5632   0.0433
 P01  N3    N   N     0  -0.520  -2.5076   0.7716  -0.0613
 P01  C2    C   CR6   0   0.605  -1.2235   1.1198   0.0472
 P01  N1    N   N     0  -0.546  -0.1724   0.2900   0.1900
 P01  N21   N   NH1   0  -0.662  -0.9566   2.4418   0.0253
 P01  C22   C   CH1   0  -0.079   0.3647   3.0335  -0.0036
 P01  C25   C   CH1   0  -0.250   0.2853   4.4490   0.5909
 P01  C26   C   CH3   0  -0.646  -0.1495   4.3931   2.0533
 P01  C27   C   CH3   0  -0.670   1.6106   5.1934   0.4675
 P01  C23   C   CH2   0  -0.168   0.9698   2.9728  -1.4004
 P01  O24   O   OH1   0  -0.672   0.2141   3.7875  -2.2664
 P01  H6A   H   HCR6  0   0.289   2.3268  -3.8397   0.4814
 P01  H2A   H   HCR6  0   0.310   2.0672   0.4428   0.3677
 P01  H3A   H   HCR6  0   0.266   4.5165   0.5733   0.4535
 P01  H4A   H   HCR6  0   0.277   5.9007  -1.4737   0.5520
 P01  HN6   H   HNH1  0   0.419   0.3489  -2.8626   0.3968
 P01  H10   H   HCH1  0   0.268  -5.0434   0.3935  -0.2956
 P01  H111  H   HCH3  0   0.228  -5.9886  -2.2317  -1.5544
 P01  H112  H   HCH3  0   0.244  -6.7435  -0.6521  -1.7348
 P01  H113  H   HCH3  0   0.244  -5.1350  -0.9338  -2.4004
 P01  H121  H   HCH3  0   0.243  -7.0405  -0.5321   0.8348
 P01  H122  H   HCH3  0   0.228  -6.2362  -2.0831   1.0492
 P01  H123  H   HCH3  0   0.245  -5.6219  -0.6459   1.8772
 P01  H8    H   HCR5  0   0.288  -4.2558  -3.3426   0.0193
 P01  H21   H   HNH1  0   0.384  -1.7408   3.0388  -0.1834
 P01  H22   H   HCH1  0   0.245   1.0148   2.4379   0.6444
 P01  H25   H   HCH1  0   0.225  -0.4683   5.0138   0.0294
 P01  H261  H   HCH3  0   0.227  -0.2416   5.3992   2.4654
 P01  H262  H   HCH3  0   0.230  -1.1108   3.8953   2.1805
 P01  H263  H   HCH3  0   0.214   0.5862   3.8555   2.6567
 P01  H271  H   HCH3  0   0.217   2.4236   4.6386   0.9419
 P01  H272  H   HCH3  0   0.235   1.8892   5.3778  -0.5696
 P01  H273  H   HCH3  0   0.233   1.5439   6.1631   0.9630
 P01  H231  H   HCH2  0   0.201   2.0196   3.2875  -1.3513
 P01  H232  H   HCH2  0   0.213   0.9717   1.9255  -1.7280
 P01  H24   H   HOH1  0   0.456   0.5693   3.6941  -3.1544

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
 P01  CL1  C5A   single    1.734  0.020  1.734
 P01  C5A  C6A   aromatic  1.381  0.020  1.381
 P01  C5A  C4A   aromatic  1.386  0.020  1.386
 P01  C6A  C1A   aromatic  1.400  0.020  1.400
 P01  C6A  H6A   single    0.930  0.020  1.080
 P01  C1A  C2A   aromatic  1.398  0.020  1.398
 P01  C1A  N6    single    1.388  0.020  1.388
 P01  C2A  C3A   aromatic  1.387  0.020  1.387
 P01  C2A  H2A   single    0.930  0.020  1.080
 P01  C3A  C4A   aromatic  1.386  0.020  1.386
 P01  C3A  H3A   single    0.930  0.020  1.080
 P01  C4A  H4A   single    0.930  0.020  1.080
 P01  N6   C6    single    1.357  0.020  1.357
 P01  N6   HN6   single    0.860  0.020  1.020
 P01  C6   C5    aromatic  1.403  0.020  1.403
 P01  C6   N1    aromatic  1.322  0.020  1.322
 P01  C5   N7    aromatic  1.372  0.020  1.372
 P01  C5   C4    aromatic  1.389  0.020  1.389
 P01  N7   C8    aromatic  1.300  0.020  1.300
 P01  C4   N9    aromatic  1.362  0.020  1.362
 P01  C4   N3    aromatic  1.326  0.020  1.326
 P01  N9   C10   single    1.460  0.020  1.460
 P01  N9   C8    aromatic  1.370  0.020  1.370
 P01  C10  C11   single    1.522  0.020  1.522
 P01  C10  C12   single    1.522  0.020  1.522
 P01  C10  H10   single    0.970  0.020  1.090
 P01  C11  H111  single    0.970  0.020  1.090
 P01  C11  H112  single    0.970  0.020  1.090
 P01  C11  H113  single    0.970  0.020  1.090
 P01  C12  H121  single    0.970  0.020  1.090
 P01  C12  H122  single    0.970  0.020  1.090
 P01  C12  H123  single    0.970  0.020  1.090
 P01  C8   H8    single    0.930  0.020  1.080
 P01  N3   C2    aromatic  1.335  0.020  1.335
 P01  C2   N1    aromatic  1.347  0.020  1.347
 P01  C2   N21   single    1.349  0.020  1.349
 P01  N21  C22   single    1.448  0.020  1.448
 P01  N21  H21   single    0.860  0.020  1.020
 P01  C22  C25   single    1.537  0.020  1.537
 P01  C22  C23   single    1.523  0.020  1.523
 P01  C22  H22   single    0.970  0.020  1.090
 P01  C25  C26   single    1.527  0.020  1.527
 P01  C25  C27   single    1.525  0.020  1.525
 P01  C25  H25   single    0.970  0.020  1.090
 P01  C26  H261  single    0.970  0.020  1.090
 P01  C26  H262  single    0.970  0.020  1.090
 P01  C26  H263  single    0.970  0.020  1.090
 P01  C27  H271  single    0.970  0.020  1.090
 P01  C27  H272  single    0.970  0.020  1.090
 P01  C27  H273  single    0.970  0.020  1.090
 P01  C23  O24   single    1.409  0.020  1.409
 P01  C23  H231  single    0.970  0.020  1.090
 P01  C23  H232  single    0.970  0.020  1.090
 P01  O24  H24   single    0.850  0.020  0.980

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
 P01  C4A   C5A  C6A   121.94  3.000
 P01  C4A   C5A  CL1   119.34  3.000
 P01  C6A   C5A  CL1   118.72  3.000
 P01  H6A   C6A  C1A   120.11  3.000
 P01  H6A   C6A  C5A   120.05  3.000
 P01  C1A   C6A  C5A   119.83  3.000
 P01  N6    C1A  C2A   124.91  3.000
 P01  N6    C1A  C6A   116.08  3.000
 P01  C2A   C1A  C6A   119.01  3.000
 P01  H2A   C2A  C3A   120.39  3.000
 P01  H2A   C2A  C1A   120.03  3.000
 P01  C3A   C2A  C1A   119.58  3.000
 P01  H3A   C3A  C4A   119.16  3.000
 P01  H3A   C3A  C2A   118.87  3.000
 P01  C4A   C3A  C2A   121.97  3.000
 P01  H4A   C4A  C3A   121.17  3.000
 P01  H4A   C4A  C5A   121.16  3.000
 P01  C3A   C4A  C5A   117.67  3.000
 P01  HN6   N6   C6    113.81  3.000
 P01  HN6   N6   C1A   114.87  3.000
 P01  C6    N6   C1A   131.26  3.000
 P01  N1    C6   C5    119.13  3.000
 P01  N1    C6   N6    121.85  3.000
 P01  C5    C6   N6    119.02  3.000
 P01  C4    C5   N7    110.97  3.000
 P01  C4    C5   C6    115.69  3.000
 P01  N7    C5   C6    133.33  3.000
 P01  C8    N7   C5    104.06  3.000
 P01  N3    C4   N9    128.23  3.000
 P01  N3    C4   C5    126.63  3.000
 P01  N9    C4   C5    105.13  3.000
 P01  C8    N9   C10   127.15  3.000
 P01  C8    N9   C4    106.20  3.000
 P01  C10   N9   C4    126.65  3.000
 P01  H10   C10  C12   108.78  3.000
 P01  H10   C10  C11   108.73  3.000
 P01  C12   C10  C11   112.61  3.000
 P01  H10   C10  N9    105.05  3.000
 P01  C12   C10  N9    110.71  3.000
 P01  C11   C10  N9    110.65  3.000
 P01  H113  C11  H112  108.00  3.000
 P01  H113  C11  H111  108.37  3.000
 P01  H112  C11  H111  107.60  3.000
 P01  H113  C11  C10   111.11  3.000
 P01  H112  C11  C10   109.90  3.000
 P01  H111  C11  C10   111.72  3.000
 P01  H123  C12  H122  108.39  3.000
 P01  H123  C12  H121  108.07  3.000
 P01  H122  C12  H121  107.62  3.000
 P01  H123  C12  C10   111.21  3.000
 P01  H122  C12  C10   111.63  3.000
 P01  H121  C12  C10   109.79  3.000
 P01  H8    C8   N9    121.55  3.000
 P01  H8    C8   N7    124.82  3.000
 P01  N9    C8   N7    113.63  3.000
 P01  C2    N3   C4    112.40  3.000
 P01  N21   C2   N1    116.82  3.000
 P01  N21   C2   N3    116.40  3.000
 P01  N1    C2   N3    126.77  3.000
 P01  C2    N1   C6    119.36  3.000
 P01  H21   N21  C22   117.64  3.000
 P01  H21   N21  C2    115.48  3.000
 P01  C22   N21  C2    125.55  3.000
 P01  H22   C22  C23   106.58  3.000
 P01  H22   C22  C25   107.62  3.000
 P01  C23   C22  C25   114.31  3.000
 P01  H22   C22  N21   107.94  3.000
 P01  C23   C22  N21   111.38  3.000
 P01  C25   C22  N21   108.75  3.000
 P01  H25   C25  C27   107.73  3.000
 P01  H25   C25  C26   108.28  3.000
 P01  C27   C25  C26   110.05  3.000
 P01  H25   C25  C22   108.16  3.000
 P01  C27   C25  C22   111.92  3.000
 P01  C26   C25  C22   110.57  3.000
 P01  H263  C26  H262  107.73  3.000
 P01  H263  C26  H261  107.57  3.000
 P01  H262  C26  H261  107.61  3.000
 P01  H263  C26  C25   110.81  3.000
 P01  H262  C26  C25   112.31  3.000
 P01  H261  C26  C25   110.61  3.000
 P01  H273  C27  H272  107.31  3.000
 P01  H273  C27  H271  107.44  3.000
 P01  H272  C27  H271  107.99  3.000
 P01  H273  C27  C25   110.12  3.000
 P01  H272  C27  C25   112.45  3.000
 P01  H271  C27  C25   111.32  3.000
 P01  H232  C23  H231  106.59  3.000
 P01  H232  C23  O24   111.67  3.000
 P01  H231  C23  O24   112.02  3.000
 P01  H232  C23  C22   108.20  3.000
 P01  H231  C23  C22   109.13  3.000
 P01  O24   C23  C22   109.12  3.000
 P01  H24   O24  C23   108.28  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
 P01  CONST_01  C2A   C1A  C6A  C5A     0.00   0.0  0
 P01  CONST_02  C2A   C3A  C4A  C5A     0.00   0.0  0
 P01  CONST_03  C3A   C4A  C5A  C6A     0.00   0.0  0
 P01  CONST_04  C3A   C2A  C1A  C6A     0.00   0.0  0
 P01  CONST_05  C4A   C5A  C6A  C1A     0.00   0.0  0
 P01  CONST_06  C4A   C3A  C2A  C1A     0.00   0.0  0
 P01  CONST_07  C8    N7   C5   C6    180.00   0.0  0
 P01  CONST_08  N9    C4   C5   C6    180.00   0.0  0
 P01  CONST_09  N3    C4   C5   C6      0.00   0.0  0
 P01  CONST_10  N3    C2   N1   C6      0.00   0.0  0
 P01  CONST_11  C2    N1   C6   C5      0.00   0.0  0
 P01  CONST_12  N9    C8   N7   C5      0.00   0.0  0
 P01  CONST_13  C8    N9   C4   C5      0.00   0.0  0
 P01  CONST_14  C2    N3   C4   C5      0.00   0.0  0
 P01  CONST_15  N1    C6   C5   N7    180.00   0.0  0
 P01  CONST_16  N9    C4   C5   N7      0.00   0.0  0
 P01  CONST_17  N3    C4   C5   N7    180.00   0.0  0
 P01  CONST_18  C4    N9   C8   N7      0.00   0.0  0
 P01  CONST_19  N1    C6   C5   C4      0.00   0.0  0
 P01  CONST_20  C8    N7   C5   C4      0.00   0.0  0
 P01  CONST_21  N1    C2   N3   C4      0.00   0.0  0
 P01  CONST_22  C2    N3   C4   N9    180.00   0.0  0
 P01  CONST_23  N3    C4   N9   C8    180.00   0.0  0
 P01  CONST_24  C1A   C6A  C5A  CL1   180.00   0.0  0
 P01  CONST_25  C3A   C4A  C5A  CL1   180.00   0.0  0
 P01  CONST_26  N6    C1A  C6A  C5A   180.00   0.0  0
 P01  CONST_27  N6    C1A  C2A  C3A   180.00   0.0  0
 P01  CONST_28  N7    C5   C6   N6      0.00   0.0  0
 P01  CONST_29  C4    C5   C6   N6    180.00   0.0  0
 P01  CONST_30  C2    N1   C6   N6    180.00   0.0  0
 P01  CONST_31  N21   C2   N1   C6    180.00   0.0  0
 P01  CONST_32  C10   N9   C4   C5    180.00   0.0  0
 P01  CONST_33  C10   N9   C8   N7    180.00   0.0  0
 P01  CONST_34  N21   C2   N3   C4    180.00   0.0  0
 P01  CONST_35  N3    C4   N9   C10     0.00   0.0  0
 P01  CONST_36  H3A   C3A  C4A  C5A   180.00   0.0  0
 P01  CONST_37  H4A   C4A  C5A  C6A   180.00   0.0  0
 P01  CONST_38  H2A   C2A  C1A  C6A   180.00   0.0  0
 P01  CONST_39  H6A   C6A  C1A  C2A   180.00   0.0  0
 P01  CONST_40  H8    C8   N7   C5    180.00   0.0  0
 P01  CONST_41  C22   N21  C2   N3    180.00   0.0  0
 P01  CONST_42  C22   N21  C2   N1      0.00   0.0  0
 P01  CONST_43  H21   N21  C2   N3      0.00   0.0  0
 P01  Var_01    C6    N6   C1A  C6A  -176.14  30.0  2
 P01  Var_02    C5    C6   N6   C1A   176.82  30.0  2
 P01  Var_03    C11   C10  N9   C4    116.58  30.0  2
 P01  Var_04    H111  C11  C10  N9     66.89  30.0  3
 P01  Var_05    H121  C12  C10  N9    176.15  30.0  3
 P01  Var_06    H261  C26  C25  C22  -177.91  30.0  3
 P01  Var_07    H271  C27  C25  C22   -56.75  30.0  3

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
 P01  chir_01  C22  N21  C25  C23  positiv

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
 P01  plan-1  CL1  0.020
 P01  plan-1  C5A  0.020
 P01  plan-1  C6A  0.020
 P01  plan-1  C1A  0.020
 P01  plan-1  C2A  0.020
 P01  plan-1  C3A  0.020
 P01  plan-1  C4A  0.020
 P01  plan-1  N6   0.020
 P01  plan-1  H6A  0.020
 P01  plan-1  H2A  0.020
 P01  plan-1  H3A  0.020
 P01  plan-1  H4A  0.020
 P01  plan-2  N6   0.020
 P01  plan-2  C6   0.020
 P01  plan-2  C5   0.020
 P01  plan-2  N7   0.020
 P01  plan-2  C4   0.020
 P01  plan-2  N9   0.020
 P01  plan-2  C10  0.020
 P01  plan-2  C8   0.020
 P01  plan-2  N3   0.020
 P01  plan-2  C2   0.020
 P01  plan-2  N1   0.020
 P01  plan-2  N21  0.020
 P01  plan-2  H8   0.020
 P01  plan-3  C2   0.020
 P01  plan-3  N21  0.020
 P01  plan-3  C22  0.020
 P01  plan-3  H21  0.020

