# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 15:56:58 2020
#   Inital geometry file: a 140 line input string
#   Ligand name: [(3S)-3-{[8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purin-6-yl]oxy}pyrrolidin-1-yl](oxan-4-yl)methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCn1ncc(c1C)c2nc3c(O[C@H]4CCN(C4)C(=O)C5CCOCC5)ncnc3n2C
#
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
 K47  K47  '[(3S)-3-{[8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purin-6-yl]oxy}pyrrolidin-1-yl](oxan-4-yl)methanone'  ligand  61  32  .  2022-07-25  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_K47
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
 K47  N01  N  NR5   0  -0.535   3.9111  -1.8327   0.1470
 K47  C02  C  CR5   0   0.440   3.8277  -0.4808  -0.0918
 K47  N03  N  N     0  -0.464   2.5915  -0.0437  -0.1046
 K47  C04  C  CR56  0   0.012   1.8294  -1.1500   0.1319
 K47  C05  C  CR6   0   0.486   0.4554  -1.3863   0.2225
 K47  N06  N  N     0  -0.472   0.0170  -2.6105   0.4420
 K47  C07  C  CR16  0   0.043   0.9014  -3.6018   0.5769
 K47  N08  N  N     0  -0.440   2.2153  -3.5161   0.5101
 K47  C09  C  CR56  0   0.476   2.6332  -2.2766   0.2829
 K47  C10  C  CH3   0  -0.550   5.0952  -2.6499   0.2975
 K47  C11  C  CR5   0  -0.292   4.9952   0.3426  -0.3168
 K47  O12  O  O2    0  -0.467  -0.3831  -0.3722   0.0797
 K47  C13  C  CH1   0  -0.001  -1.7812  -0.6352   0.0673
 K47  C14  C  CH2   0  -0.262  -2.4987   0.6064  -0.4474
 K47  N15  N  NT    0  -0.488  -3.8291   0.4591   0.1188
 K47  C16  C  CH2   0  -0.284  -3.8721  -0.5446   1.1834
 K47  C17  C  CH2   0  -0.503  -2.4038  -0.8601   1.4365
 K47  C18  C  C     0   0.590  -4.8626   1.1839  -0.3474
 K47  O19  O  O     0  -0.503  -4.7004   2.0406  -1.2089
 K47  C20  C  CH1   0  -0.416  -6.2371   0.8512   0.1995
 K47  C21  C  CH2   0  -0.432  -7.2053   2.0258   0.1050
 K47  C22  C  CH2   0  -0.185  -8.5868   1.5915   0.5682
 K47  O23  O  O2    0  -0.484  -9.0763   0.4964  -0.1764
 K47  C24  C  CH2   0  -0.176  -8.2360  -0.6314  -0.0773
 K47  C25  C  CH2   0  -0.449  -6.8265  -0.3412  -0.5687
 K47  C26  C  CR5   0   0.451   5.1696   1.6686   0.0606
 K47  N27  N  NR5   0  -0.321   6.3739   2.0273  -0.4153
 K47  N28  N  N     0  -0.277   6.9966   1.0408  -1.0640
 K47  C29  C  CR15  0  -0.057   6.1776   0.0163  -1.0132
 K47  C30  C  CH3   0  -0.759   4.3096   2.5808   0.8572
 K47  C31  C  CH2   0  -0.310   7.0605   3.2892  -0.2175
 K47  C32  C  CH3   0  -0.661   8.0128   3.2468   0.9648
 K47  H1   H  HCR6  0   0.260   0.4852  -4.5853   0.7605
 K47  H2   H  HCH3  0   0.265   5.4921  -2.9568  -0.6682
 K47  H3   H  HCH3  0   0.271   5.8585  -2.1029   0.8446
 K47  H4   H  HCH3  0   0.279   4.8303  -3.5386   0.8634
 K47  H5   H  HCH1  0   0.260  -1.9886  -1.4858  -0.5875
 K47  H6   H  HCH2  0   0.246  -2.0079   1.5160  -0.0854
 K47  H7   H  HCH2  0   0.262  -2.5313   0.6494  -1.5358
 K47  H8   H  HCH2  0   0.265  -4.3585  -0.1647   2.0809
 K47  H9   H  HCH2  0   0.250  -4.4136  -1.4375   0.8608
 K47  H10  H  HCH2  0   0.271  -2.2560  -1.8676   1.8186
 K47  H11  H  HCH2  0   0.256  -1.9786  -0.1531   2.1531
 K47  H12  H  HCH1  0   0.260  -6.1534   0.5661   1.2534
 K47  H13  H  HCH2  0   0.243  -6.8675   2.8608   0.7237
 K47  H14  H  HCH2  0   0.231  -7.2604   2.3873  -0.9242
 K47  H15  H  HCH2  0   0.196  -8.5559   1.3396   1.6389
 K47  H16  H  HCH2  0   0.238  -9.3043   2.4042   0.4456
 K47  H17  H  HCH2  0   0.198  -8.1919  -0.9873   0.9632
 K47  H18  H  HCH2  0   0.239  -8.6913  -1.4232  -0.6746
 K47  H19  H  HCH2  0   0.238  -6.8462  -0.1118  -1.6382
 K47  H20  H  HCH2  0   0.247  -6.2167  -1.2391  -0.4442
 K47  H21  H  HCR5  0   0.264   6.4371  -0.9111  -1.5008
 K47  H22  H  HCH3  0   0.261   4.8139   2.9046   1.7688
 K47  H23  H  HCH3  0   0.265   4.0397   3.4753   0.2940
 K47  H24  H  HCH3  0   0.274   3.3893   2.0774   1.1378
 K47  H25  H  HCH2  0   0.271   7.5951   3.5134  -1.1392
 K47  H26  H  HCH2  0   0.265   6.3089   4.0655  -0.0845
 K47  H27  H  HCH3  0   0.243   8.5298   4.2015   1.0550
 K47  H28  H  HCH3  0   0.235   7.4797   3.0632   1.8977
 K47  H29  H  HCH3  0   0.238   8.7609   2.4659   0.8339

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
 K47  C32  C31  single    1.519  0.020  1.519
 K47  C31  N27  single    1.450  0.020  1.450
 K47  N28  N27  aromatic  1.335  0.020  1.335
 K47  N28  C29  aromatic  1.313  0.020  1.313
 K47  N27  C26  aromatic  1.344  0.020  1.344
 K47  C29  C11  aromatic  1.411  0.020  1.411
 K47  C26  C30  single    1.485  0.020  1.485
 K47  C26  C11  aromatic  1.390  0.020  1.390
 K47  C11  C02  single    1.446  0.020  1.446
 K47  C02  N03  aromatic  1.311  0.020  1.311
 K47  C02  N01  aromatic  1.375  0.020  1.375
 K47  N03  C04  aromatic  1.364  0.020  1.364
 K47  C10  N01  single    1.447  0.020  1.447
 K47  N01  C09  aromatic  1.360  0.020  1.360
 K47  C04  C09  aromatic  1.392  0.020  1.392
 K47  C04  C05  aromatic  1.397  0.020  1.397
 K47  C09  N08  aromatic  1.328  0.020  1.328
 K47  O12  C05  single    1.324  0.020  1.324
 K47  O12  C13  single    1.423  0.020  1.423
 K47  C05  N06  aromatic  1.319  0.020  1.319
 K47  C17  C16  single    1.523  0.020  1.523
 K47  C17  C13  single    1.521  0.020  1.521
 K47  N08  C07  aromatic  1.318  0.020  1.318
 K47  C16  N15  single    1.464  0.020  1.464
 K47  C13  C14  single    1.524  0.020  1.524
 K47  N06  C07  aromatic  1.335  0.020  1.335
 K47  C14  N15  single    1.453  0.020  1.453
 K47  N15  C18  single    1.346  0.020  1.346
 K47  C18  O19  double    1.226  0.020  1.226
 K47  C18  C20  single    1.516  0.020  1.516
 K47  C25  C20  single    1.536  0.020  1.536
 K47  C25  C24  single    1.521  0.020  1.521
 K47  C20  C21  single    1.525  0.020  1.525
 K47  C24  O23  single    1.410  0.020  1.410
 K47  C21  C22  single    1.520  0.020  1.520
 K47  O23  C22  single    1.412  0.020  1.412
 K47  C07  H1   single    0.930  0.020  1.080
 K47  C10  H2   single    0.970  0.020  1.090
 K47  C10  H3   single    0.970  0.020  1.090
 K47  C10  H4   single    0.970  0.020  1.090
 K47  C13  H5   single    0.970  0.020  1.090
 K47  C14  H6   single    0.970  0.020  1.090
 K47  C14  H7   single    0.970  0.020  1.090
 K47  C16  H8   single    0.970  0.020  1.090
 K47  C16  H9   single    0.970  0.020  1.090
 K47  C17  H10  single    0.970  0.020  1.090
 K47  C17  H11  single    0.970  0.020  1.090
 K47  C20  H12  single    0.970  0.020  1.090
 K47  C21  H13  single    0.970  0.020  1.090
 K47  C21  H14  single    0.970  0.020  1.090
 K47  C22  H15  single    0.970  0.020  1.090
 K47  C22  H16  single    0.970  0.020  1.090
 K47  C24  H17  single    0.970  0.020  1.090
 K47  C24  H18  single    0.970  0.020  1.090
 K47  C25  H19  single    0.970  0.020  1.090
 K47  C25  H20  single    0.970  0.020  1.090
 K47  C29  H21  single    0.930  0.020  1.080
 K47  C30  H22  single    0.970  0.020  1.090
 K47  C30  H23  single    0.970  0.020  1.090
 K47  C30  H24  single    0.970  0.020  1.090
 K47  C31  H25  single    0.970  0.020  1.090
 K47  C31  H26  single    0.970  0.020  1.090
 K47  C32  H27  single    0.970  0.020  1.090
 K47  C32  H28  single    0.970  0.020  1.090
 K47  C32  H29  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
 K47  C10  N01  C09  125.07  3.000
 K47  C09  N01  C02  106.33  3.000
 K47  C10  N01  C02  128.53  3.000
 K47  C11  C02  N03  124.73  3.000
 K47  N03  C02  N01  112.74  3.000
 K47  C11  C02  N01  122.53  3.000
 K47  C04  N03  C02  104.75  3.000
 K47  C09  C04  C05  115.08  3.000
 K47  C05  C04  N03  134.26  3.000
 K47  C09  C04  N03  110.64  3.000
 K47  O12  C05  N06  121.23  3.000
 K47  N06  C05  C04  119.66  3.000
 K47  O12  C05  C04  119.11  3.000
 K47  C07  N06  C05  119.06  3.000
 K47  H1   C07  N08  116.77  3.000
 K47  H1   C07  N06  115.88  3.000
 K47  N08  C07  N06  127.35  3.000
 K47  C09  N08  C07  112.52  3.000
 K47  N08  C09  C04  126.32  3.000
 K47  N08  C09  N01  128.15  3.000
 K47  C04  C09  N01  105.52  3.000
 K47  H4   C10  H3   108.71  3.000
 K47  H4   C10  H2   108.69  3.000
 K47  H3   C10  H2   109.42  3.000
 K47  H4   C10  N01  108.46  3.000
 K47  H3   C10  N01  110.06  3.000
 K47  H2   C10  N01  111.44  3.000
 K47  C29  C11  C26  104.45  3.000
 K47  C26  C11  C02  127.03  3.000
 K47  C29  C11  C02  128.45  3.000
 K47  C13  O12  C05  118.81  3.000
 K47  H5   C13  C17  110.28  3.000
 K47  H5   C13  C14  110.02  3.000
 K47  C17  C13  C14  103.41  3.000
 K47  H5   C13  O12  109.60  3.000
 K47  C14  C13  O12  108.37  3.000
 K47  C17  C13  O12  114.95  3.000
 K47  H7   C14  H6   108.10  3.000
 K47  H7   C14  N15  111.45  3.000
 K47  H6   C14  N15  111.45  3.000
 K47  H7   C14  C13  112.56  3.000
 K47  H6   C14  C13  110.74  3.000
 K47  N15  C14  C13  102.53  3.000
 K47  C18  N15  C16  126.78  3.000
 K47  C18  N15  C14  120.90  3.000
 K47  C16  N15  C14  112.32  3.000
 K47  H9   C16  H8   107.87  3.000
 K47  H9   C16  C17  110.95  3.000
 K47  H8   C16  C17  111.46  3.000
 K47  H9   C16  N15  111.10  3.000
 K47  H8   C16  N15  111.91  3.000
 K47  C17  C16  N15  103.57  3.000
 K47  H11  C17  H10  108.42  3.000
 K47  H11  C17  C16  110.49  3.000
 K47  H10  C17  C16  112.41  3.000
 K47  H11  C17  C13  109.60  3.000
 K47  H10  C17  C13  113.43  3.000
 K47  C16  C17  C13  102.38  3.000
 K47  C20  C18  O19  121.79  3.000
 K47  C20  C18  N15  116.94  3.000
 K47  O19  C18  N15  121.22  3.000
 K47  H12  C20  C25  107.97  3.000
 K47  H12  C20  C21  107.98  3.000
 K47  C25  C20  C21  108.86  3.000
 K47  H12  C20  C18  109.57  3.000
 K47  C21  C20  C18  112.59  3.000
 K47  C25  C20  C18  109.75  3.000
 K47  H14  C21  H13  107.23  3.000
 K47  H14  C21  C22  109.62  3.000
 K47  H13  C21  C22  109.07  3.000
 K47  H14  C21  C20  110.20  3.000
 K47  H13  C21  C20  110.92  3.000
 K47  C22  C21  C20  109.75  3.000
 K47  H16  C22  H15  107.36  3.000
 K47  H16  C22  O23  106.89  3.000
 K47  H15  C22  O23  110.20  3.000
 K47  H16  C22  C21  110.52  3.000
 K47  H15  C22  C21  109.65  3.000
 K47  O23  C22  C21  112.08  3.000
 K47  C24  O23  C22  112.13  3.000
 K47  H18  C24  H17  107.42  3.000
 K47  H18  C24  C25  110.39  3.000
 K47  H17  C24  C25  109.27  3.000
 K47  H18  C24  O23  107.05  3.000
 K47  H17  C24  O23  110.43  3.000
 K47  C25  C24  O23  112.15  3.000
 K47  H20  C25  H19  107.09  3.000
 K47  H20  C25  C24  108.88  3.000
 K47  H19  C25  C24  109.83  3.000
 K47  H20  C25  C20  111.52  3.000
 K47  H19  C25  C20  109.45  3.000
 K47  C24  C25  C20  110.01  3.000
 K47  C30  C26  N27  123.02  3.000
 K47  C30  C26  C11  131.22  3.000
 K47  N27  C26  C11  105.72  3.000
 K47  C31  N27  N28  119.24  3.000
 K47  N28  N27  C26  113.14  3.000
 K47  C31  N27  C26  127.47  3.000
 K47  C29  N28  N27  105.49  3.000
 K47  H21  C29  N28  120.21  3.000
 K47  H21  C29  C11  128.55  3.000
 K47  N28  C29  C11  111.20  3.000
 K47  H24  C30  H23  107.69  3.000
 K47  H24  C30  H22  108.27  3.000
 K47  H23  C30  H22  107.60  3.000
 K47  H24  C30  C26  110.16  3.000
 K47  H23  C30  C26  111.71  3.000
 K47  H22  C30  C26  111.27  3.000
 K47  H26  C31  H25  107.19  3.000
 K47  H26  C31  C32  110.96  3.000
 K47  H25  C31  C32  110.91  3.000
 K47  H26  C31  N27  108.07  3.000
 K47  H25  C31  N27  107.23  3.000
 K47  C32  C31  N27  112.26  3.000
 K47  H29  C32  H28  108.54  3.000
 K47  H29  C32  H27  108.20  3.000
 K47  H28  C32  H27  107.99  3.000
 K47  H29  C32  C31  110.92  3.000
 K47  H28  C32  C31  111.36  3.000
 K47  H27  C32  C31  109.73  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
 K47  CONST_03  C04  N03  C02  N01    0.00   0.0  0
 K47  CONST_04  N03  C04  C09  N01    0.00   0.0  0
 K47  CONST_05  C05  C04  C09  N01  180.00   0.0  0
 K47  CONST_06  C07  N08  C09  N01  180.00   0.0  0
 K47  CONST_07  N28  C29  C11  C02  180.00   0.0  0
 K47  CONST_08  N27  C26  C11  C02  180.00   0.0  0
 K47  CONST_09  C09  C04  N03  C02    0.00   0.0  0
 K47  CONST_10  C05  C04  N03  C02  180.00   0.0  0
 K47  CONST_11  C04  C09  N01  C02    0.00   0.0  0
 K47  CONST_12  N08  C09  N01  C02  180.00   0.0  0
 K47  CONST_15  C09  N01  C02  N03    0.00   0.0  0
 K47  CONST_16  N08  C09  C04  N03  180.00   0.0  0
 K47  CONST_17  N06  C05  C04  N03  180.00   0.0  0
 K47  CONST_18  C11  C02  N03  C04  180.00   0.0  0
 K47  CONST_19  C07  N08  C09  C04    0.00   0.0  0
 K47  CONST_20  C07  N06  C05  C04    0.00   0.0  0
 K47  CONST_21  N08  C09  C04  C05    0.00   0.0  0
 K47  CONST_22  N08  C07  N06  C05    0.00   0.0  0
 K47  CONST_23  C09  C04  C05  N06    0.00   0.0  0
 K47  CONST_24  C09  N08  C07  N06    0.00   0.0  0
 K47  CONST_25  C11  C02  N01  C09  180.00   0.0  0
 K47  CONST_26  N27  N28  C29  C11    0.00   0.0  0
 K47  CONST_27  N28  N27  C26  C11    0.00   0.0  0
 K47  CONST_28  C29  N28  N27  C26    0.00   0.0  0
 K47  CONST_29  N28  C29  C11  C26    0.00   0.0  0
 K47  CONST_30  C29  C11  C26  N27    0.00   0.0  0
 K47  CONST_31  C30  C26  C11  C02    0.00   0.0  0
 K47  CONST_32  C10  N01  C02  N03  180.00   0.0  0
 K47  CONST_33  O12  C05  C04  N03    0.00   0.0  0
 K47  CONST_34  C10  N01  C09  C04  180.00   0.0  0
 K47  CONST_35  O12  C05  N06  C07  180.00   0.0  0
 K47  CONST_36  C10  N01  C09  N08    0.00   0.0  0
 K47  CONST_37  O12  C05  C04  C09  180.00   0.0  0
 K47  CONST_38  C11  C02  N01  C10    0.00   0.0  0
 K47  CONST_39  C31  N27  C26  C11  180.00   0.0  0
 K47  CONST_40  C30  C26  N27  N28  180.00   0.0  0
 K47  CONST_41  C31  N27  N28  C29  180.00   0.0  0
 K47  CONST_42  C30  C26  C11  C29  180.00   0.0  0
 K47  CONST_43  C20  C18  N15  C14  180.00   0.0  0
 K47  CONST_44  C20  C18  N15  C16    0.00   0.0  0
 K47  CONST_45  H21  C29  C11  C02    0.00   0.0  0
 K47  CONST_46  H1   C07  N06  C05  180.00   0.0  0
 K47  CONST_47  O19  C18  N15  C14    0.00   0.0  0
 K47  CONST_48  O19  C18  N15  C16  180.00   0.0  0
 K47  Var_01    N15  C16  C17  C13  -30.45  30.0  1
 K47  Var_02    C16  N15  C14  C13   14.83  30.0  1
 K47  Var_03    C17  C16  N15  C14    9.91  30.0  1
 K47  Var_04    O23  C24  C25  C20   56.04  30.0  1
 K47  Var_05    O23  C22  C21  C20  -57.26  30.0  1
 K47  Var_06    C25  C24  O23  C22  -59.06  30.0  1
 K47  Var_07    C32  C31  N27  C26   93.78  30.0  2
 K47  Var_08    H2   C10  N01  C02  -83.50  30.0  2
 K47  Var_09    H22  C30  C26  C11  118.01  30.0  2
 K47  Var_10    H27  C32  C31  N27  178.10  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
 K47  chir_01  C13  O12  C17  C14  negativ
 K47  chir_02  C20  C18  C25  C21  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
 K47  plan-1  C02  0.020
 K47  plan-1  C11  0.020
 K47  plan-1  C26  0.020
 K47  plan-1  N27  0.020
 K47  plan-1  N28  0.020
 K47  plan-1  C29  0.020
 K47  plan-1  C30  0.020
 K47  plan-1  C31  0.020
 K47  plan-1  H21  0.020
 K47  plan-2  C14  0.020
 K47  plan-2  N15  0.020
 K47  plan-2  C16  0.020
 K47  plan-2  C18  0.020
 K47  plan-2  O19  0.020
 K47  plan-2  C20  0.020
 K47  plan-3  N01  0.020
 K47  plan-3  C02  0.020
 K47  plan-3  N03  0.020
 K47  plan-3  C04  0.020
 K47  plan-3  C05  0.020
 K47  plan-3  N06  0.020
 K47  plan-3  C07  0.020
 K47  plan-3  N08  0.020
 K47  plan-3  C09  0.020
 K47  plan-3  C10  0.020
 K47  plan-3  C11  0.020
 K47  plan-3  O12  0.020
 K47  plan-3  H1   0.020

