# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 11 18:06:45 2020
#   Inital geometry file: a 133 line input string
#   Ligand name: (2S)-2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)amino]-2-phenylethanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@@H](Nc1ncnc2oc(c3ccccc3)c(c4ccccc4)c12)c5ccccc5
#
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
 KJQ  KJQ  (2S)-2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)amino]-2-phenylethanol  ligand  52  31  .  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_KJQ
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
 KJQ  C3   C  CR56  0  -0.102   0.5684  -1.4155   0.1180
 KJQ  C2   C  CR5   0   0.009   1.3995  -0.2518  -0.0132
 KJQ  N8   N  N     0  -0.477  -1.1616  -3.0155   0.2592
 KJQ  C9   C  CR16  0   0.045  -0.2175  -3.9303   0.4412
 KJQ  C6   C  CR6   0   0.476  -0.8074  -1.7347   0.1176
 KJQ  C4   C  CR56  0   0.486   1.4201  -2.4798   0.3374
 KJQ  C1   C  CR5   0   0.375   2.6753  -0.7049   0.1354
 KJQ  C23  C  CR16  0  -0.321  -5.1124  -0.2250   1.0990
 KJQ  C25  C  CR16  0  -0.237  -5.9312   0.7852   1.5870
 KJQ  C27  C  CR16  0  -0.268  -5.6475   2.1114   1.2935
 KJQ  C26  C  CR16  0  -0.239  -4.5444   2.4165   0.5066
 KJQ  C24  C  CR16  0  -0.312  -3.7341   1.4045   0.0115
 KJQ  C22  C  CR6   0   0.159  -4.0062   0.0690   0.3075
 KJQ  CA   C  CH1   0  -0.213  -3.1596  -1.0649  -0.2246
 KJQ  C    C  CH2   0  -0.141  -3.4345  -1.3520  -1.6991
 KJQ  O    O  OH1   0  -0.658  -3.0341  -0.2435  -2.4636
 KJQ  N    N  NH1   0  -0.667  -1.7536  -0.7941   0.0053
 KJQ  N7   N  N     0  -0.448   1.0928  -3.7473   0.5054
 KJQ  O5   O  O     0  -0.450   2.6885  -2.0567   0.3546
 KJQ  C10  C  CR6   0  -0.007   3.9742  -0.0488   0.0998
 KJQ  C14  C  CR16  0  -0.293   5.0495  -0.5631   0.8302
 KJQ  C17  C  CR16  0  -0.241   6.2830   0.0691   0.8002
 KJQ  C21  C  CR16  0  -0.259   6.4648   1.2184   0.0423
 KJQ  C18  C  CR16  0  -0.239   5.4028   1.7301  -0.6928
 KJQ  C15  C  CR16  0  -0.305   4.1687   1.1012  -0.6700
 KJQ  C11  C  CR6   0  -0.071   0.9413   1.1284  -0.2308
 KJQ  C13  C  CR16  0  -0.279   1.2146   2.1256   0.7043
 KJQ  C16  C  CR16  0  -0.237   0.7485   3.4169   0.5087
 KJQ  C20  C  CR16  0  -0.257  -0.0033   3.7264  -0.6179
 KJQ  C19  C  CR16  0  -0.236  -0.2795   2.7399  -1.5547
 KJQ  C12  C  CR16  0  -0.335   0.1925   1.4479  -1.3649
 KJQ  H1   H  HCR6  0   0.260  -0.5654  -4.9509   0.5534
 KJQ  H2   H  HCR6  0   0.254  -5.3385  -1.2574   1.3385
 KJQ  H3   H  HCR6  0   0.257  -6.7874   0.5344   2.1998
 KJQ  H4   H  HCR6  0   0.257  -6.2807   2.9022   1.6746
 KJQ  H5   H  HCR6  0   0.256  -4.3147   3.4477   0.2710
 KJQ  H6   H  HCR6  0   0.248  -2.8928   1.6764  -0.6145
 KJQ  H7   H  HCH1  0   0.283  -3.4191  -1.9720   0.3229
 KJQ  H8   H  HCH2  0   0.214  -2.8866  -2.2593  -1.9803
 KJQ  H9   H  HCH2  0   0.209  -4.5040  -1.5730  -1.8128
 KJQ  H10  H  HOH1  0   0.461  -3.0836  -0.4822  -3.3932
 KJQ  H11  H  HNH1  0   0.420  -1.4336   0.1465  -0.1599
 KJQ  H12  H  HCR6  0   0.260   4.9261  -1.4508   1.4365
 KJQ  H13  H  HCR6  0   0.262   7.1037  -0.3370   1.3767
 KJQ  H14  H  HCR6  0   0.262   7.4288   1.7095   0.0199
 KJQ  H15  H  HCR6  0   0.263   5.5362   2.6184  -1.2960
 KJQ  H16  H  HCR6  0   0.264   3.3596   1.4998  -1.2668
 KJQ  H17  H  HCR6  0   0.256   1.7896   1.8839   1.5893
 KJQ  H18  H  HCR6  0   0.262   0.9657   4.1824   1.2422
 KJQ  H19  H  HCR6  0   0.262  -0.3735   4.7327  -0.7641
 KJQ  H20  H  HCR6  0   0.266  -0.8624   2.9739  -2.4360
 KJQ  H21  H  HCR6  0   0.269  -0.0176   0.6855  -2.1059

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
 KJQ  C25  C27  aromatic  1.388  0.020  1.388
 KJQ  C25  C23  aromatic  1.389  0.020  1.389
 KJQ  C27  C26  aromatic  1.389  0.020  1.389
 KJQ  C23  C22  aromatic  1.392  0.020  1.392
 KJQ  C26  C24  aromatic  1.388  0.020  1.388
 KJQ  C22  C24  aromatic  1.395  0.020  1.395
 KJQ  C22  CA   single    1.512  0.020  1.512
 KJQ  C    CA   single    1.527  0.020  1.527
 KJQ  C    O    single    1.405  0.020  1.405
 KJQ  CA   N    single    1.450  0.020  1.450
 KJQ  N    C6   single    1.339  0.020  1.339
 KJQ  N8   C6   aromatic  1.336  0.020  1.336
 KJQ  N8   C9   aromatic  1.327  0.020  1.327
 KJQ  C6   C3   aromatic  1.412  0.020  1.412
 KJQ  C9   N7   aromatic  1.325  0.020  1.325
 KJQ  C19  C20  aromatic  1.388  0.020  1.388
 KJQ  C19  C12  aromatic  1.389  0.020  1.389
 KJQ  C3   C4   aromatic  1.381  0.020  1.381
 KJQ  C3   C2   aromatic  1.436  0.020  1.436
 KJQ  C20  C16  aromatic  1.389  0.020  1.389
 KJQ  N7   C4   aromatic  1.320  0.020  1.320
 KJQ  C12  C11  aromatic  1.396  0.020  1.396
 KJQ  C16  C13  aromatic  1.387  0.020  1.387
 KJQ  C11  C13  aromatic  1.394  0.020  1.394
 KJQ  C11  C2   single    1.470  0.020  1.470
 KJQ  C4   O5   aromatic  1.337  0.020  1.337
 KJQ  C2   C1   aromatic  1.362  0.020  1.362
 KJQ  O5   C1   aromatic  1.370  0.020  1.370
 KJQ  C1   C10  single    1.456  0.020  1.456
 KJQ  C10  C14  aromatic  1.398  0.020  1.398
 KJQ  C10  C15  aromatic  1.397  0.020  1.397
 KJQ  C14  C17  aromatic  1.386  0.020  1.386
 KJQ  C15  C18  aromatic  1.385  0.020  1.385
 KJQ  C17  C21  aromatic  1.389  0.020  1.389
 KJQ  C18  C21  aromatic  1.389  0.020  1.389
 KJQ  C9   H1   single    0.930  0.020  1.080
 KJQ  C23  H2   single    0.930  0.020  1.080
 KJQ  C25  H3   single    0.930  0.020  1.080
 KJQ  C27  H4   single    0.930  0.020  1.080
 KJQ  C26  H5   single    0.930  0.020  1.080
 KJQ  C24  H6   single    0.930  0.020  1.080
 KJQ  CA   H7   single    0.970  0.020  1.090
 KJQ  C    H8   single    0.970  0.020  1.090
 KJQ  C    H9   single    0.970  0.020  1.090
 KJQ  O    H10  single    0.850  0.020  0.980
 KJQ  N    H11  single    0.860  0.020  1.020
 KJQ  C14  H12  single    0.930  0.020  1.080
 KJQ  C17  H13  single    0.930  0.020  1.080
 KJQ  C21  H14  single    0.930  0.020  1.080
 KJQ  C18  H15  single    0.930  0.020  1.080
 KJQ  C15  H16  single    0.930  0.020  1.080
 KJQ  C13  H17  single    0.930  0.020  1.080
 KJQ  C16  H18  single    0.930  0.020  1.080
 KJQ  C20  H19  single    0.930  0.020  1.080
 KJQ  C19  H20  single    0.930  0.020  1.080
 KJQ  C12  H21  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
 KJQ  C4   C3   C6   115.26  3.000
 KJQ  C4   C3   C2   106.39  3.000
 KJQ  C6   C3   C2   138.32  3.000
 KJQ  C11  C2   C1   128.34  3.000
 KJQ  C1   C2   C3   105.22  3.000
 KJQ  C11  C2   C3   126.43  3.000
 KJQ  C6   N8   C9   119.11  3.000
 KJQ  H1   C9   N7   116.27  3.000
 KJQ  H1   C9   N8   115.77  3.000
 KJQ  N7   C9   N8   127.96  3.000
 KJQ  N    C6   N8   119.66  3.000
 KJQ  N8   C6   C3   118.35  3.000
 KJQ  N    C6   C3   121.98  3.000
 KJQ  O5   C4   N7   122.51  3.000
 KJQ  O5   C4   C3   110.07  3.000
 KJQ  N7   C4   C3   127.41  3.000
 KJQ  C10  C1   O5   116.12  3.000
 KJQ  C10  C1   C2   133.10  3.000
 KJQ  O5   C1   C2   110.79  3.000
 KJQ  H2   C23  C22  119.53  3.000
 KJQ  H2   C23  C25  119.49  3.000
 KJQ  C22  C23  C25  120.98  3.000
 KJQ  H3   C25  C27  120.20  3.000
 KJQ  H3   C25  C23  119.78  3.000
 KJQ  C27  C25  C23  120.02  3.000
 KJQ  H4   C27  C26  120.24  3.000
 KJQ  H4   C27  C25  120.28  3.000
 KJQ  C26  C27  C25  119.48  3.000
 KJQ  H5   C26  C24  119.55  3.000
 KJQ  H5   C26  C27  120.08  3.000
 KJQ  C24  C26  C27  120.38  3.000
 KJQ  H6   C24  C22  120.97  3.000
 KJQ  H6   C24  C26  118.46  3.000
 KJQ  C22  C24  C26  120.57  3.000
 KJQ  CA   C22  C24  122.29  3.000
 KJQ  CA   C22  C23  119.13  3.000
 KJQ  C24  C22  C23  118.56  3.000
 KJQ  H7   CA   N    107.84  3.000
 KJQ  H7   CA   C    106.59  3.000
 KJQ  N    CA   C    111.27  3.000
 KJQ  H7   CA   C22  108.29  3.000
 KJQ  N    CA   C22  110.30  3.000
 KJQ  C    CA   C22  112.33  3.000
 KJQ  H9   C    H8   107.07  3.000
 KJQ  H9   C    O    112.34  3.000
 KJQ  H8   C    O    111.78  3.000
 KJQ  H9   C    CA   108.25  3.000
 KJQ  H8   C    CA   108.25  3.000
 KJQ  O    C    CA   109.01  3.000
 KJQ  H10  O    C    108.40  3.000
 KJQ  H11  N    CA   117.16  3.000
 KJQ  H11  N    C6   116.44  3.000
 KJQ  CA   N    C6   124.56  3.000
 KJQ  C4   N7   C9   111.83  3.000
 KJQ  C1   O5   C4   107.52  3.000
 KJQ  C15  C10  C14  118.91  3.000
 KJQ  C15  C10  C1   120.57  3.000
 KJQ  C14  C10  C1   120.52  3.000
 KJQ  H12  C14  C17  119.19  3.000
 KJQ  H12  C14  C10  120.45  3.000
 KJQ  C17  C14  C10  120.35  3.000
 KJQ  H13  C17  C21  120.14  3.000
 KJQ  H13  C17  C14  119.48  3.000
 KJQ  C21  C17  C14  120.38  3.000
 KJQ  H14  C21  C18  120.19  3.000
 KJQ  H14  C21  C17  120.24  3.000
 KJQ  C18  C21  C17  119.57  3.000
 KJQ  H15  C18  C15  119.45  3.000
 KJQ  H15  C18  C21  120.21  3.000
 KJQ  C15  C18  C21  120.34  3.000
 KJQ  H16  C15  C18  119.35  3.000
 KJQ  H16  C15  C10  120.20  3.000
 KJQ  C18  C15  C10  120.44  3.000
 KJQ  C12  C11  C13  119.10  3.000
 KJQ  C13  C11  C2   120.73  3.000
 KJQ  C12  C11  C2   120.14  3.000
 KJQ  H17  C13  C16  120.11  3.000
 KJQ  H17  C13  C11  119.52  3.000
 KJQ  C16  C13  C11  120.37  3.000
 KJQ  H18  C16  C20  120.04  3.000
 KJQ  H18  C16  C13  119.71  3.000
 KJQ  C20  C16  C13  120.25  3.000
 KJQ  H19  C20  C19  120.10  3.000
 KJQ  H19  C20  C16  120.12  3.000
 KJQ  C19  C20  C16  119.77  3.000
 KJQ  H20  C19  C12  119.70  3.000
 KJQ  H20  C19  C20  120.21  3.000
 KJQ  C12  C19  C20  120.09  3.000
 KJQ  H21  C12  C19  119.68  3.000
 KJQ  H21  C12  C11  119.90  3.000
 KJQ  C19  C12  C11  120.42  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
 KJQ  CONST_01  C9   N8   C6   C3     0.00  0.0  0
 KJQ  CONST_02  C9   N7   C4   C3     0.00  0.0  0
 KJQ  CONST_03  C1   O5   C4   C3     0.00  0.0  0
 KJQ  CONST_06  O5   C1   C2   C3     0.00  0.0  0
 KJQ  CONST_07  C10  C1   C2   C3   180.00  0.0  0
 KJQ  CONST_08  N8   C6   C3   C2   180.00  0.0  0
 KJQ  CONST_09  N7   C4   C3   C2   180.00  0.0  0
 KJQ  CONST_10  O5   C4   C3   C2     0.00  0.0  0
 KJQ  CONST_11  C19  C12  C11  C2   180.00  0.0  0
 KJQ  CONST_12  C16  C13  C11  C2   180.00  0.0  0
 KJQ  CONST_13  C4   O5   C1   C2     0.00  0.0  0
 KJQ  CONST_16  C4   C3   C6   N8     0.00  0.0  0
 KJQ  CONST_17  C4   N7   C9   N8     0.00  0.0  0
 KJQ  CONST_18  O5   C4   N7   C9   180.00  0.0  0
 KJQ  CONST_19  N7   C9   N8   C6     0.00  0.0  0
 KJQ  CONST_20  N7   C4   C3   C6     0.00  0.0  0
 KJQ  CONST_21  O5   C4   C3   C6   180.00  0.0  0
 KJQ  CONST_22  C11  C2   C3   C6     0.00  0.0  0
 KJQ  CONST_23  C1   C2   C3   C6   180.00  0.0  0
 KJQ  CONST_24  C11  C2   C3   C4   180.00  0.0  0
 KJQ  CONST_25  C1   C2   C3   C4     0.00  0.0  0
 KJQ  CONST_26  C10  C1   O5   C4   180.00  0.0  0
 KJQ  CONST_29  N7   C4   O5   C1   180.00  0.0  0
 KJQ  CONST_30  C17  C14  C10  C1   180.00  0.0  0
 KJQ  CONST_31  C18  C15  C10  C1   180.00  0.0  0
 KJQ  CONST_32  C26  C27  C25  C23    0.00  0.0  0
 KJQ  CONST_33  C26  C24  C22  C23    0.00  0.0  0
 KJQ  CONST_34  C24  C26  C27  C25    0.00  0.0  0
 KJQ  CONST_35  C24  C22  C23  C25    0.00  0.0  0
 KJQ  CONST_36  C22  C23  C25  C27    0.00  0.0  0
 KJQ  CONST_37  C22  C24  C26  C27    0.00  0.0  0
 KJQ  CONST_38  C11  C2   C1   O5   180.00  0.0  0
 KJQ  CONST_41  C11  C2   C1   C10    0.00  0.0  0
 KJQ  CONST_42  C21  C17  C14  C10    0.00  0.0  0
 KJQ  CONST_43  C21  C18  C15  C10    0.00  0.0  0
 KJQ  CONST_44  C18  C15  C10  C14    0.00  0.0  0
 KJQ  CONST_45  C18  C21  C17  C14    0.00  0.0  0
 KJQ  CONST_46  C15  C10  C14  C17    0.00  0.0  0
 KJQ  CONST_47  C15  C18  C21  C17    0.00  0.0  0
 KJQ  CONST_48  C20  C19  C12  C11    0.00  0.0  0
 KJQ  CONST_49  C20  C16  C13  C11    0.00  0.0  0
 KJQ  CONST_50  C19  C20  C16  C13    0.00  0.0  0
 KJQ  CONST_51  C19  C12  C11  C13    0.00  0.0  0
 KJQ  CONST_52  C12  C19  C20  C16    0.00  0.0  0
 KJQ  CONST_53  C12  C11  C13  C16    0.00  0.0  0
 KJQ  CONST_54  N    C6   C3   C2     0.00  0.0  0
 KJQ  CONST_55  N    C6   N8   C9   180.00  0.0  0
 KJQ  CONST_56  N    C6   C3   C4   180.00  0.0  0
 KJQ  CONST_57  CA   C22  C23  C25  180.00  0.0  0
 KJQ  CONST_58  CA   C22  C24  C26  180.00  0.0  0
 KJQ  CONST_59  H21  C12  C11  C2     0.00  0.0  0
 KJQ  CONST_60  H17  C13  C11  C2     0.00  0.0  0
 KJQ  CONST_61  H1   C9   N8   C6   180.00  0.0  0
 KJQ  CONST_62  H12  C14  C10  C1     0.00  0.0  0
 KJQ  CONST_63  H16  C15  C10  C1     0.00  0.0  0
 KJQ  CONST_64  H4   C27  C25  C23  180.00  0.0  0
 KJQ  CONST_65  H6   C24  C22  C23  180.00  0.0  0
 KJQ  CONST_66  H5   C26  C27  C25  180.00  0.0  0
 KJQ  CONST_67  H2   C23  C25  C27  180.00  0.0  0
 KJQ  CONST_68  H3   C25  C27  C26  180.00  0.0  0
 KJQ  CONST_69  H13  C17  C14  C10  180.00  0.0  0
 KJQ  CONST_70  H15  C18  C15  C10  180.00  0.0  0
 KJQ  CONST_71  H14  C21  C17  C14  180.00  0.0  0
 KJQ  CONST_72  H20  C19  C12  C11  180.00  0.0  0
 KJQ  CONST_73  H18  C16  C13  C11  180.00  0.0  0
 KJQ  CONST_74  H19  C20  C16  C13  180.00  0.0  0
 KJQ  CONST_75  CA   N    C6   C3   180.00  0.0  0
 KJQ  CONST_76  CA   N    C6   N8     0.00  0.0  0
 KJQ  CONST_77  H11  N    C6   C3     0.00  0.0  0

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
 KJQ  chir_01  CA  C22  C  N  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
 KJQ  plan-1  C23  0.020
 KJQ  plan-1  C25  0.020
 KJQ  plan-1  C27  0.020
 KJQ  plan-1  C26  0.020
 KJQ  plan-1  C24  0.020
 KJQ  plan-1  C22  0.020
 KJQ  plan-1  CA   0.020
 KJQ  plan-1  H2   0.020
 KJQ  plan-1  H3   0.020
 KJQ  plan-1  H4   0.020
 KJQ  plan-1  H5   0.020
 KJQ  plan-1  H6   0.020
 KJQ  plan-2  C1   0.020
 KJQ  plan-2  C10  0.020
 KJQ  plan-2  C14  0.020
 KJQ  plan-2  C17  0.020
 KJQ  plan-2  C21  0.020
 KJQ  plan-2  C18  0.020
 KJQ  plan-2  C15  0.020
 KJQ  plan-2  H12  0.020
 KJQ  plan-2  H13  0.020
 KJQ  plan-2  H14  0.020
 KJQ  plan-2  H15  0.020
 KJQ  plan-2  H16  0.020
 KJQ  plan-3  C2   0.020
 KJQ  plan-3  C11  0.020
 KJQ  plan-3  C13  0.020
 KJQ  plan-3  C16  0.020
 KJQ  plan-3  C20  0.020
 KJQ  plan-3  C19  0.020
 KJQ  plan-3  C12  0.020
 KJQ  plan-3  H17  0.020
 KJQ  plan-3  H18  0.020
 KJQ  plan-3  H19  0.020
 KJQ  plan-3  H20  0.020
 KJQ  plan-3  H21  0.020
 KJQ  plan-4  C3   0.020
 KJQ  plan-4  C2   0.020
 KJQ  plan-4  N8   0.020
 KJQ  plan-4  C9   0.020
 KJQ  plan-4  C6   0.020
 KJQ  plan-4  C4   0.020
 KJQ  plan-4  C1   0.020
 KJQ  plan-4  N    0.020
 KJQ  plan-4  N7   0.020
 KJQ  plan-4  O5   0.020
 KJQ  plan-4  C10  0.020
 KJQ  plan-4  C11  0.020
 KJQ  plan-4  H1   0.020
 KJQ  plan-5  C6   0.020
 KJQ  plan-5  CA   0.020
 KJQ  plan-5  N    0.020
 KJQ  plan-5  H11  0.020

