# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 19:25:58 2020
#   Inital geometry file: a 132 line input string
#   Ligand name: 2,3-diphenyl-N-(2-piperazin-1-ylethyl)furo[2,3-b]pyridin-4-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C1CN(CCN1)CCNc2ccnc3oc(c4ccccc4)c(c5ccccc5)c23
#
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
 547  547  2,3-diphenyl-N-(2-piperazin-1-ylethyl)furo[2,3-b]pyridin-4-amine  ligand  56  30  .  2022-07-23  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_547
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
 547  C1    C  CR16  0  -0.090   2.2426   -4.5263   0.5592
 547  N2    N  N     0  -0.449   1.9569   -5.8069   0.3264
 547  C3    C  CR56  0   0.448   1.4584   -6.4163   1.3779
 547  C4    C  CR56  0  -0.088   1.2008   -5.9050   2.6436
 547  C5    C  CR6   0   0.396   1.5327   -4.5532   2.8809
 547  C6    C  CR16  0  -0.449   2.0620   -3.8716   1.7698
 547  O9    O  O     0  -0.460   1.1208   -7.7180   1.3359
 547  C10   C  CR5   0   0.367   0.6394   -8.0632   2.5655
 547  C11   C  CR5   0   0.014   0.6662   -6.9971   3.4119
 547  C12   C  CR6   0  -0.086   0.2711   -6.9658   4.8291
 547  C13   C  CR16  0  -0.315  -0.7870   -6.1583   5.2490
 547  C14   C  CR16  0  -0.234  -1.1510   -6.1147   6.5878
 547  C15   C  CR16  0  -0.258  -0.4645   -6.8795   7.5214
 547  C16   C  CR16  0  -0.239   0.5889   -7.6864   7.1107
 547  C17   C  CR16  0  -0.277   0.9576   -7.7267   5.7741
 547  C23   C  CR6   0  -0.006   0.2021   -9.4439   2.7179
 547  C24   C  CR16  0  -0.307  -0.7821   -9.7851   3.6502
 547  C25   C  CR16  0  -0.239  -1.1919  -11.1010   3.7910
 547  C26   C  CR16  0  -0.262  -0.6361  -12.0989   3.0004
 547  C27   C  CR16  0  -0.241   0.3334  -11.7673   2.0634
 547  C28   C  CR16  0  -0.295   0.7506  -10.4529   1.9202
 547  N34   N  NH1   0  -0.696   1.3524   -3.9689   4.0782
 547  C35   C  CH2   0  -0.268   1.7421   -2.6133   4.3868
 547  C36   C  CH2   0  -0.309   1.3268   -2.2864   5.8155
 547  N39   N  NT    0  -0.427   1.7003   -0.9414   6.1943
 547  C42   C  CH2   0  -0.279   0.9055   -0.4585   7.3122
 547  C43   C  CH2   0  -0.303   1.2731    0.9745   7.6490
 547  N44   N  NH1   0  -0.599   2.6859    1.0495   7.9676
 547  C45   C  CH2   0  -0.298   3.4807    0.6055   6.8384
 547  C46   C  CH2   0  -0.288   3.1184   -0.8273   6.4965
 547  H1    H  HCR6  0   0.261   2.6546   -3.9707  -0.2754
 547  H6    H  HCR6  0   0.279   2.3449   -2.8309   1.8420
 547  H13   H  HCR6  0   0.266  -1.3341   -5.5689   4.5227
 547  H14   H  HCR6  0   0.262  -1.9741   -5.4851   6.8997
 547  H15   H  HCR6  0   0.261  -0.7488   -6.8466   8.5650
 547  H16   H  HCR6  0   0.261   1.1293   -8.2834   7.8335
 547  H17   H  HCR6  0   0.254   1.7866   -8.3484   5.4603
 547  H24   H  HCR6  0   0.262  -1.2472   -9.0213   4.2577
 547  H25   H  HCR6  0   0.261  -1.9586  -11.3442   4.5150
 547  H26   H  HCR6  0   0.260  -0.9608  -13.1253   3.1093
 547  H27   H  HCR6  0   0.261   0.7699  -12.5349   1.4379
 547  H28   H  HCR6  0   0.258   1.5134  -10.2213   1.1884
 547  HN34  H  HNH1  0   0.402   1.0629   -4.5506   4.8470
 547  H351  H  HCH2  0   0.240   1.2506   -1.9108   3.7081
 547  H352  H  HCH2  0   0.236   2.8222   -2.4898   4.2536
 547  H361  H  HCH2  0   0.205   1.7504   -3.0368   6.5063
 547  H362  H  HCH2  0   0.248   0.2391   -2.3775   5.8815
 547  H421  H  HCH2  0   0.191   1.0401   -1.0871   8.2090
 547  H422  H  HCH2  0   0.236  -0.1515   -0.5062   7.0409
 547  H431  H  HCH2  0   0.192   0.9940    1.6191   6.8000
 547  H432  H  HCH2  0   0.234   0.6872    1.3012   8.5103
 547  HN44  H  HNH1  0   0.354   2.9334    2.0002   8.2079
 547  H451  H  HCH2  0   0.233   4.5399    0.6537   7.0982
 547  H452  H  HCH2  0   0.192   3.3347    1.2309   5.9434
 547  H461  H  HCH2  0   0.237   3.7071   -1.1434   5.6339
 547  H462  H  HCH2  0   0.193   3.4004   -1.4851   7.3372

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
 547  C1   N2    aromatic  1.333  0.020  1.333
 547  C1   C6    aromatic  1.388  0.020  1.388
 547  C1   H1    single    0.930  0.020  1.080
 547  N2   C3    aromatic  1.314  0.020  1.314
 547  C3   O9    aromatic  1.345  0.020  1.345
 547  C3   C4    aromatic  1.389  0.020  1.389
 547  C4   C11   aromatic  1.438  0.020  1.438
 547  C4   C5    aromatic  1.412  0.020  1.412
 547  C5   C6    aromatic  1.407  0.020  1.407
 547  C5   N34   single    1.344  0.020  1.344
 547  C6   H6    single    0.930  0.020  1.080
 547  O9   C10   aromatic  1.365  0.020  1.365
 547  C10  C23   single    1.456  0.020  1.456
 547  C10  C11   aromatic  1.362  0.020  1.362
 547  C11  C12   single    1.472  0.020  1.472
 547  C12  C13   aromatic  1.396  0.020  1.396
 547  C12  C17   aromatic  1.394  0.020  1.394
 547  C13  C14   aromatic  1.388  0.020  1.388
 547  C13  H13   single    0.930  0.020  1.080
 547  C14  C15   aromatic  1.388  0.020  1.388
 547  C14  H14   single    0.930  0.020  1.080
 547  C15  C16   aromatic  1.389  0.020  1.389
 547  C15  H15   single    0.930  0.020  1.080
 547  C16  C17   aromatic  1.387  0.020  1.387
 547  C16  H16   single    0.930  0.020  1.080
 547  C17  H17   single    0.930  0.020  1.080
 547  C23  C24   aromatic  1.398  0.020  1.398
 547  C23  C28   aromatic  1.398  0.020  1.398
 547  C24  C25   aromatic  1.385  0.020  1.385
 547  C24  H24   single    0.930  0.020  1.080
 547  C25  C26   aromatic  1.389  0.020  1.389
 547  C25  H25   single    0.930  0.020  1.080
 547  C26  C27   aromatic  1.388  0.020  1.388
 547  C26  H26   single    0.930  0.020  1.080
 547  C27  C28   aromatic  1.386  0.020  1.386
 547  C27  H27   single    0.930  0.020  1.080
 547  C28  H28   single    0.930  0.020  1.080
 547  N34  C35   single    1.444  0.020  1.444
 547  N34  HN34  single    0.860  0.020  1.020
 547  C35  C36   single    1.523  0.020  1.523
 547  C35  H351  single    0.970  0.020  1.090
 547  C35  H352  single    0.970  0.020  1.090
 547  C36  N39   single    1.446  0.020  1.446
 547  C36  H361  single    0.970  0.020  1.090
 547  C36  H362  single    0.970  0.020  1.090
 547  N39  C46   single    1.454  0.020  1.454
 547  N39  C42   single    1.454  0.020  1.454
 547  C42  C43   single    1.517  0.020  1.517
 547  C42  H421  single    0.970  0.020  1.090
 547  C42  H422  single    0.970  0.020  1.090
 547  C43  N44   single    1.450  0.020  1.450
 547  C43  H431  single    0.970  0.020  1.090
 547  C43  H432  single    0.970  0.020  1.090
 547  N44  C45   single    1.451  0.020  1.451
 547  N44  HN44  single    0.890  0.020  1.040
 547  C45  C46   single    1.517  0.020  1.517
 547  C45  H451  single    0.970  0.020  1.090
 547  C45  H452  single    0.970  0.020  1.090
 547  C46  H461  single    0.970  0.020  1.090
 547  C46  H462  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
 547  H1    C1   C6    118.64  3.000
 547  H1    C1   N2    116.08  3.000
 547  C6    C1   N2    125.29  3.000
 547  C3    N2   C1    112.79  3.000
 547  O9    C3   C4    109.76  3.000
 547  C4    C3   N2    128.97  3.000
 547  O9    C3   N2    121.27  3.000
 547  C11   C4   C5    136.42  3.000
 547  C5    C4   C3    117.52  3.000
 547  C11   C4   C3    106.03  3.000
 547  N34   C5   C6    122.91  3.000
 547  N34   C5   C4    122.30  3.000
 547  C6    C5   C4    114.80  3.000
 547  H6    C6   C5    120.81  3.000
 547  H6    C6   C1    118.57  3.000
 547  C5    C6   C1    120.62  3.000
 547  C10   O9   C3    107.76  3.000
 547  C23   C10  C11   133.10  3.000
 547  C11   C10  O9    110.79  3.000
 547  C23   C10  O9    116.10  3.000
 547  C12   C11  C10   127.59  3.000
 547  C12   C11  C4    126.73  3.000
 547  C10   C11  C4    105.66  3.000
 547  C17   C12  C13   119.02  3.000
 547  C17   C12  C11   120.60  3.000
 547  C13   C12  C11   120.37  3.000
 547  H13   C13  C14   119.80  3.000
 547  H13   C13  C12   119.72  3.000
 547  C14   C13  C12   120.47  3.000
 547  H14   C14  C15   120.18  3.000
 547  H14   C14  C13   119.71  3.000
 547  C15   C14  C13   120.11  3.000
 547  H15   C15  C16   120.14  3.000
 547  H15   C15  C14   120.12  3.000
 547  C16   C15  C14   119.74  3.000
 547  H16   C16  C17   119.66  3.000
 547  H16   C16  C15   120.11  3.000
 547  C17   C16  C15   120.23  3.000
 547  H17   C17  C16   119.97  3.000
 547  H17   C17  C12   119.61  3.000
 547  C16   C17  C12   120.43  3.000
 547  C28   C23  C24   118.72  3.000
 547  C28   C23  C10   120.44  3.000
 547  C24   C23  C10   120.84  3.000
 547  H24   C24  C25   119.12  3.000
 547  H24   C24  C23   120.34  3.000
 547  C25   C24  C23   120.52  3.000
 547  H25   C25  C26   120.19  3.000
 547  H25   C25  C24   119.41  3.000
 547  C26   C25  C24   120.40  3.000
 547  H26   C26  C27   120.27  3.000
 547  H26   C26  C25   120.27  3.000
 547  C27   C26  C25   119.47  3.000
 547  H27   C27  C28   119.43  3.000
 547  H27   C27  C26   120.15  3.000
 547  C28   C27  C26   120.41  3.000
 547  H28   C28  C27   119.01  3.000
 547  H28   C28  C23   120.52  3.000
 547  C27   C28  C23   120.47  3.000
 547  HN34  N34  C35   117.19  3.000
 547  HN34  N34  C5    117.88  3.000
 547  C35   N34  C5    124.21  3.000
 547  H352  C35  H351  107.18  3.000
 547  H352  C35  C36   111.02  3.000
 547  H351  C35  C36   108.77  3.000
 547  H352  C35  N34   110.24  3.000
 547  H351  C35  N34   110.44  3.000
 547  C36   C35  N34   109.17  3.000
 547  H362  C36  H361  106.69  3.000
 547  H362  C36  N39   108.57  3.000
 547  H361  C36  N39   111.65  3.000
 547  H362  C36  C35   108.05  3.000
 547  H361  C36  C35   109.65  3.000
 547  N39   C36  C35   112.01  3.000
 547  C46   N39  C42   110.31  3.000
 547  C42   N39  C36   111.66  3.000
 547  C46   N39  C36   112.28  3.000
 547  H422  C42  H421  107.16  3.000
 547  H422  C42  C43   109.31  3.000
 547  H421  C42  C43   109.16  3.000
 547  H422  C42  N39   108.87  3.000
 547  H421  C42  N39   111.65  3.000
 547  C43   C42  N39   110.60  3.000
 547  H432  C43  H431  107.27  3.000
 547  H432  C43  N44   109.51  3.000
 547  H431  C43  N44   112.69  3.000
 547  H432  C43  C42   109.13  3.000
 547  H431  C43  C42   108.67  3.000
 547  N44   C43  C42   109.49  3.000
 547  HN44  N44  C45   109.79  3.000
 547  HN44  N44  C43   109.83  3.000
 547  C45   N44  C43   110.30  3.000
 547  H452  C45  H451  107.27  3.000
 547  H452  C45  C46   108.75  3.000
 547  H451  C45  C46   109.09  3.000
 547  H452  C45  N44   112.71  3.000
 547  H451  C45  N44   109.44  3.000
 547  C46   C45  N44   109.50  3.000
 547  H462  C46  H461  106.95  3.000
 547  H462  C46  C45   109.28  3.000
 547  H461  C46  C45   108.84  3.000
 547  H462  C46  N39   111.13  3.000
 547  H461  C46  N39   109.82  3.000
 547  C45   C46  N39   110.72  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
 547  CONST_01  O9    C3   N2   C1   180.00   0.0  0
 547  CONST_02  C4    C3   N2   C1     0.00   0.0  0
 547  CONST_03  C4    C5   C6   C1     0.00   0.0  0
 547  CONST_04  C5    C6   C1   N2     0.00   0.0  0
 547  CONST_05  C10   O9   C3   N2   180.00   0.0  0
 547  CONST_06  C11   C4   C3   N2   180.00   0.0  0
 547  CONST_07  C5    C4   C3   N2     0.00   0.0  0
 547  CONST_08  C6    C1   N2   C3     0.00   0.0  0
 547  CONST_09  C23   C10  O9   C3   180.00   0.0  0
 547  CONST_10  C11   C10  O9   C3     0.00   0.0  0
 547  CONST_11  C10   C11  C4   C3     0.00   0.0  0
 547  CONST_12  C12   C11  C4   C3   180.00   0.0  0
 547  CONST_13  C6    C5   C4   C3     0.00   0.0  0
 547  CONST_14  C10   O9   C3   C4     0.00   0.0  0
 547  CONST_15  O9    C10  C11  C4     0.00   0.0  0
 547  CONST_16  C23   C10  C11  C4   180.00   0.0  0
 547  CONST_19  O9    C3   C4   C5   180.00   0.0  0
 547  CONST_20  C10   C11  C4   C5   180.00   0.0  0
 547  CONST_21  C12   C11  C4   C5     0.00   0.0  0
 547  CONST_22  C11   C4   C5   C6   180.00   0.0  0
 547  CONST_23  C11   C4   C3   O9     0.00   0.0  0
 547  CONST_26  C12   C11  C10  O9   180.00   0.0  0
 547  CONST_27  C25   C24  C23  C10  180.00   0.0  0
 547  CONST_28  C27   C28  C23  C10  180.00   0.0  0
 547  CONST_33  C14   C13  C12  C11  180.00   0.0  0
 547  CONST_34  C16   C17  C12  C11  180.00   0.0  0
 547  CONST_35  C23   C10  C11  C12    0.00   0.0  0
 547  CONST_36  C15   C14  C13  C12    0.00   0.0  0
 547  CONST_37  C15   C16  C17  C12    0.00   0.0  0
 547  CONST_38  C16   C17  C12  C13    0.00   0.0  0
 547  CONST_39  C16   C15  C14  C13    0.00   0.0  0
 547  CONST_40  C17   C12  C13  C14    0.00   0.0  0
 547  CONST_41  C17   C16  C15  C14    0.00   0.0  0
 547  CONST_42  C26   C25  C24  C23    0.00   0.0  0
 547  CONST_43  C26   C27  C28  C23    0.00   0.0  0
 547  CONST_44  C27   C28  C23  C24    0.00   0.0  0
 547  CONST_45  C27   C26  C25  C24    0.00   0.0  0
 547  CONST_46  C28   C23  C24  C25    0.00   0.0  0
 547  CONST_47  C28   C27  C26  C25    0.00   0.0  0
 547  CONST_48  N34   C5   C6   C1   180.00   0.0  0
 547  CONST_49  N34   C5   C4   C3   180.00   0.0  0
 547  CONST_50  N34   C5   C4   C11    0.00   0.0  0
 547  CONST_51  H6    C6   C1   N2   180.00   0.0  0
 547  CONST_52  H1    C1   N2   C3   180.00   0.0  0
 547  CONST_53  H24   C24  C23  C10    0.00   0.0  0
 547  CONST_54  H28   C28  C23  C10    0.00   0.0  0
 547  CONST_55  H13   C13  C12  C11    0.00   0.0  0
 547  CONST_56  H17   C17  C12  C11    0.00   0.0  0
 547  CONST_57  H14   C14  C13  C12  180.00   0.0  0
 547  CONST_58  H16   C16  C17  C12  180.00   0.0  0
 547  CONST_59  H15   C15  C14  C13  180.00   0.0  0
 547  CONST_60  H25   C25  C24  C23  180.00   0.0  0
 547  CONST_61  H27   C27  C28  C23  180.00   0.0  0
 547  CONST_62  H26   C26  C25  C24  180.00   0.0  0
 547  CONST_63  C35   N34  C5   C4   180.00   0.0  0
 547  CONST_64  C35   N34  C5   C6     0.00   0.0  0
 547  CONST_65  HN34  N34  C5   C4     0.00   0.0  0
 547  Var_01    N44   C45  C46  N39   58.05  30.0  1
 547  Var_02    N44   C43  C42  N39  -58.30  30.0  1
 547  Var_03    C45   C46  N39  C42  -56.88  30.0  1
 547  Var_04    C45   N44  C43  C42   59.79  30.0  1
 547  Var_05    C46   N39  C42  C43   56.96  30.0  1
 547  Var_06    C46   C45  N44  C43  -59.64  30.0  1
 547  Var_07    C36   C35  N34  C5   177.63  30.0  3
 547  Var_08    N39   C36  C35  N34  179.46  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
 547  plan-1  C11   0.020
 547  plan-1  C12   0.020
 547  plan-1  C13   0.020
 547  plan-1  C14   0.020
 547  plan-1  C15   0.020
 547  plan-1  C16   0.020
 547  plan-1  C17   0.020
 547  plan-1  H13   0.020
 547  plan-1  H14   0.020
 547  plan-1  H15   0.020
 547  plan-1  H16   0.020
 547  plan-1  H17   0.020
 547  plan-2  C10   0.020
 547  plan-2  C23   0.020
 547  plan-2  C24   0.020
 547  plan-2  C25   0.020
 547  plan-2  C26   0.020
 547  plan-2  C27   0.020
 547  plan-2  C28   0.020
 547  plan-2  H24   0.020
 547  plan-2  H25   0.020
 547  plan-2  H26   0.020
 547  plan-2  H27   0.020
 547  plan-2  H28   0.020
 547  plan-3  C1    0.020
 547  plan-3  N2    0.020
 547  plan-3  C3    0.020
 547  plan-3  C4    0.020
 547  plan-3  C5    0.020
 547  plan-3  C6    0.020
 547  plan-3  O9    0.020
 547  plan-3  C10   0.020
 547  plan-3  C11   0.020
 547  plan-3  C12   0.020
 547  plan-3  C23   0.020
 547  plan-3  N34   0.020
 547  plan-3  H1    0.020
 547  plan-3  H6    0.020
 547  plan-4  C5    0.020
 547  plan-4  N34   0.020
 547  plan-4  C35   0.020
 547  plan-4  HN34  0.020

