# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 31 01:27:24 2020
#   Inital geometry file: a 124 line input string
#   Ligand name: 2-(1-benzothiophen-7-yl)-4-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]furo[2,3-c]pyridin-7-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ncc(c2cnn(c2)C3CCNCC3)c4cc(oc14)c5cccc6ccsc56
#
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
 1UH  1UH  2-(1-benzothiophen-7-yl)-4-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]furo[2,3-c]pyridin-7-amine  ligand  51  30  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_1UH
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
 1UH  N19  N  NH2   0  -0.831   2.0767  -3.9592  -0.1904
 1UH  C18  C  CR6   0   0.372   1.0675  -3.0610  -0.0141
 1UH  C12  C  CR56  0   0.216   1.2878  -1.6828   0.0639
 1UH  O11  O  O     0  -0.477   2.4716  -1.0458  -0.0825
 1UH  N17  N  N     0  -0.459  -0.1733  -3.4948   0.1439
 1UH  C16  C  CR16  0  -0.153  -1.1681  -2.6273   0.3705
 1UH  C15  C  CR6   0  -0.056  -1.0448  -1.2511   0.4480
 1UH  C13  C  CR56  0   0.186   0.2703  -0.7706   0.2822
 1UH  C14  C  CR15  0  -0.487   0.9020   0.5109   0.2573
 1UH  C10  C  CR5   0   0.426   2.2251   0.2803   0.0354
 1UH  C3   C  CR6   0   0.044   3.3635   1.1707  -0.0924
 1UH  C5   C  CR16  0  -0.360   3.1820   2.5427   0.0492
 1UH  C6   C  CR16  0  -0.233   4.2421   3.4381  -0.0714
 1UH  C4   C  CR16  0  -0.324   5.5187   2.9853  -0.3361
 1UH  C1   C  CR56  0  -0.276   4.6646   0.7127  -0.3600
 1UH  S9   S  S2    0   0.211   5.2079  -0.9221  -0.5851
 1UH  C8   C  CR15  0  -0.461   6.8338  -0.3937  -0.8388
 1UH  C7   C  CR15  0  -0.202   6.9790   0.9447  -0.7593
 1UH  C2   C  CR56  0   0.202   5.7411   1.6138  -0.4829
 1UH  C20  C  CR5   0  -0.193  -2.1888  -0.3765   0.6717
 1UH  C24  C  CR15  0   0.021  -3.4825  -0.5467   0.2147
 1UH  N23  N  NR5   0  -0.290  -4.2077   0.4826   0.6846
 1UH  N22  N  N     0  -0.282  -3.4752   1.3243   1.4068
 1UH  C21  C  CR15  0  -0.111  -2.2559   0.8207   1.4115
 1UH  C25  C  CH1   0  -0.056  -5.5955   0.8198   0.3984
 1UH  C30  C  CH2   0  -0.438  -5.6916   1.8371  -0.7353
 1UH  C29  C  CH2   0  -0.322  -7.1568   2.1762  -1.0089
 1UH  N28  N  NH1   0  -0.573  -7.9946   1.0169  -1.2605
 1UH  C27  C  CH2   0  -0.319  -7.8768   0.0249  -0.2067
 1UH  C26  C  CH2   0  -0.475  -6.4373  -0.4082   0.0831
 1UH  H1   H  HNH2  0   0.390   1.7871  -4.8830  -0.4695
 1UH  H2   H  HNH2  0   0.391   2.9128  -3.6437  -0.6547
 1UH  H3   H  HCR6  0   0.252  -2.1463  -3.0774   0.5071
 1UH  H4   H  HCR5  0   0.268   0.4343   1.4734   0.3831
 1UH  H5   H  HCR6  0   0.261   2.1942   2.9301   0.2615
 1UH  H6   H  HCR6  0   0.267   4.0554   4.4970   0.0450
 1UH  H7   H  HCR6  0   0.265   6.3430   3.6802  -0.4291
 1UH  H8   H  HCR5  0   0.302   7.6019  -1.1263  -1.0359
 1UH  H9   H  HCR5  0   0.273   7.9203   1.4592  -0.8909
 1UH  H10  H  HCR5  0   0.288  -3.9070  -1.3167  -0.4081
 1UH  H11  H  HCR5  0   0.256  -1.4676   1.3106   1.9638
 1UH  H12  H  HCH1  0   0.258  -5.9786   1.2757   1.3162
 1UH  H13  H  HCH2  0   0.243  -5.1393   2.7432  -0.4753
 1UH  H14  H  HCH2  0   0.228  -5.2314   1.4188  -1.6369
 1UH  H15  H  HCH2  0   0.222  -7.5673   2.7131  -0.1468
 1UH  H16  H  HCH2  0   0.244  -7.2279   2.8557  -1.8596
 1UH  H17  H  HNH1  0   0.341  -7.7274   0.5981  -2.1440
 1UH  H19  H  HCH2  0   0.223  -8.3192   0.4392   0.7056
 1UH  H20  H  HCH2  0   0.246  -8.4744  -0.8478  -0.4743
 1UH  H21  H  HCH2  0   0.231  -6.0460  -0.9245  -0.7988
 1UH  H22  H  HCH2  0   0.252  -6.4132  -1.1158   0.9152

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
 1UH  N28  C27  single    1.452  0.020  1.452
 1UH  N28  C29  single    1.452  0.020  1.452
 1UH  C26  C27  single    1.531  0.020  1.531
 1UH  C26  C25  single    1.522  0.020  1.522
 1UH  N22  C21  aromatic  1.319  0.020  1.319
 1UH  N22  N23  aromatic  1.329  0.020  1.329
 1UH  C29  C30  single    1.529  0.020  1.529
 1UH  C30  C25  single    1.526  0.020  1.526
 1UH  C6   C5   aromatic  1.393  0.020  1.393
 1UH  C6   C4   aromatic  1.380  0.020  1.380
 1UH  C21  C20  aromatic  1.409  0.020  1.409
 1UH  C5   C3   aromatic  1.391  0.020  1.391
 1UH  C25  N23  single    1.457  0.020  1.457
 1UH  C4   C2   aromatic  1.397  0.020  1.397
 1UH  N23  C24  aromatic  1.344  0.020  1.344
 1UH  C20  C24  aromatic  1.383  0.020  1.383
 1UH  C20  C15  single    1.457  0.020  1.457
 1UH  C3   C10  single    1.451  0.020  1.451
 1UH  C3   C1   aromatic  1.405  0.020  1.405
 1UH  C14  C10  aromatic  1.361  0.020  1.361
 1UH  C14  C13  aromatic  1.429  0.020  1.429
 1UH  C2   C1   aromatic  1.409  0.020  1.409
 1UH  C2   C7   aromatic  1.434  0.020  1.434
 1UH  C10  O11  aromatic  1.354  0.020  1.354
 1UH  C1   S9   aromatic  1.737  0.020  1.737
 1UH  C13  C15  aromatic  1.410  0.020  1.410
 1UH  C13  C12  aromatic  1.384  0.020  1.384
 1UH  C15  C16  aromatic  1.384  0.020  1.384
 1UH  C7   C8   aromatic  1.349  0.020  1.349
 1UH  O11  C12  aromatic  1.352  0.020  1.352
 1UH  C12  C18  aromatic  1.398  0.020  1.398
 1UH  C16  N17  aromatic  1.339  0.020  1.339
 1UH  S9   C8   aromatic  1.728  0.020  1.728
 1UH  C18  N17  aromatic  1.324  0.020  1.324
 1UH  C18  N19  single    1.363  0.020  1.363
 1UH  N19  H1   single    0.890  0.020  1.040
 1UH  N19  H2   single    0.890  0.020  1.040
 1UH  C16  H3   single    0.930  0.020  1.080
 1UH  C14  H4   single    0.930  0.020  1.080
 1UH  C5   H5   single    0.930  0.020  1.080
 1UH  C6   H6   single    0.930  0.020  1.080
 1UH  C4   H7   single    0.930  0.020  1.080
 1UH  C8   H8   single    0.930  0.020  1.080
 1UH  C7   H9   single    0.930  0.020  1.080
 1UH  C24  H10  single    0.930  0.020  1.080
 1UH  C21  H11  single    0.930  0.020  1.080
 1UH  C25  H12  single    0.970  0.020  1.090
 1UH  C30  H13  single    0.970  0.020  1.090
 1UH  C30  H14  single    0.970  0.020  1.090
 1UH  C29  H15  single    0.970  0.020  1.090
 1UH  C29  H16  single    0.970  0.020  1.090
 1UH  N28  H17  single    0.890  0.020  1.040
 1UH  C27  H19  single    0.970  0.020  1.090
 1UH  C27  H20  single    0.970  0.020  1.090
 1UH  C26  H21  single    0.970  0.020  1.090
 1UH  C26  H22  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
 1UH  H2   N19  H1   113.47  3.000
 1UH  H2   N19  C18  117.91  3.000
 1UH  H1   N19  C18  115.30  3.000
 1UH  N17  C18  C12  117.65  3.000
 1UH  N17  C18  N19  119.58  3.000
 1UH  C12  C18  N19  122.71  3.000
 1UH  C13  C12  O11  110.50  3.000
 1UH  O11  C12  C18  126.61  3.000
 1UH  C13  C12  C18  122.88  3.000
 1UH  C10  O11  C12  107.01  3.000
 1UH  C16  N17  C18  120.27  3.000
 1UH  H3   C16  C15  119.06  3.000
 1UH  H3   C16  N17  114.96  3.000
 1UH  C15  C16  N17  125.98  3.000
 1UH  C20  C15  C13  123.08  3.000
 1UH  C13  C15  C16  114.54  3.000
 1UH  C20  C15  C16  122.37  3.000
 1UH  C14  C13  C15  136.05  3.000
 1UH  C15  C13  C12  118.67  3.000
 1UH  C14  C13  C12  105.27  3.000
 1UH  H4   C14  C10  126.32  3.000
 1UH  H4   C14  C13  127.39  3.000
 1UH  C10  C14  C13  106.30  3.000
 1UH  C3   C10  C14  132.30  3.000
 1UH  C14  C10  O11  110.92  3.000
 1UH  C3   C10  O11  116.78  3.000
 1UH  C1   C3   C5   117.50  3.000
 1UH  C1   C3   C10  122.91  3.000
 1UH  C5   C3   C10  119.60  3.000
 1UH  H5   C5   C6   118.79  3.000
 1UH  H5   C5   C3   119.48  3.000
 1UH  C6   C5   C3   121.73  3.000
 1UH  H6   C6   C4   120.11  3.000
 1UH  H6   C6   C5   119.25  3.000
 1UH  C4   C6   C5   120.64  3.000
 1UH  H7   C4   C2   120.01  3.000
 1UH  H7   C4   C6   120.69  3.000
 1UH  C2   C4   C6   119.31  3.000
 1UH  C2   C1   S9   110.58  3.000
 1UH  S9   C1   C3   128.39  3.000
 1UH  C2   C1   C3   121.03  3.000
 1UH  C8   S9   C1    91.46  3.000
 1UH  H8   C8   C7   127.41  3.000
 1UH  H8   C8   S9   119.25  3.000
 1UH  C7   C8   S9   113.33  3.000
 1UH  H9   C7   C2   123.59  3.000
 1UH  H9   C7   C8   123.99  3.000
 1UH  C2   C7   C8   112.42  3.000
 1UH  C7   C2   C1   112.20  3.000
 1UH  C7   C2   C4   128.00  3.000
 1UH  C1   C2   C4   119.80  3.000
 1UH  C21  C20  C24  103.51  3.000
 1UH  C24  C20  C15  127.59  3.000
 1UH  C21  C20  C15  128.90  3.000
 1UH  H10  C24  N23  122.47  3.000
 1UH  H10  C24  C20  130.37  3.000
 1UH  N23  C24  C20  107.16  3.000
 1UH  C25  N23  N22  119.03  3.000
 1UH  C25  N23  C24  128.52  3.000
 1UH  N22  N23  C24  112.18  3.000
 1UH  C21  N22  N23  105.64  3.000
 1UH  H11  C21  N22  120.21  3.000
 1UH  H11  C21  C20  128.26  3.000
 1UH  N22  C21  C20  111.50  3.000
 1UH  H12  C25  C26  108.44  3.000
 1UH  H12  C25  C30  108.86  3.000
 1UH  C26  C25  C30  110.43  3.000
 1UH  H12  C25  N23  105.38  3.000
 1UH  C30  C25  N23  111.12  3.000
 1UH  C26  C25  N23  112.39  3.000
 1UH  H14  C30  H13  107.47  3.000
 1UH  H14  C30  C29  109.88  3.000
 1UH  H13  C30  C29  110.07  3.000
 1UH  H14  C30  C25  109.29  3.000
 1UH  H13  C30  C25  110.14  3.000
 1UH  C29  C30  C25  109.95  3.000
 1UH  H16  C29  H15  106.50  3.000
 1UH  H16  C29  N28  108.93  3.000
 1UH  H15  C29  N28  108.14  3.000
 1UH  H16  C29  C30  109.89  3.000
 1UH  H15  C29  C30  109.09  3.000
 1UH  N28  C29  C30  114.01  3.000
 1UH  H17  N28  C27  109.20  3.000
 1UH  H17  N28  C29  109.19  3.000
 1UH  C27  N28  C29  111.89  3.000
 1UH  H20  C27  H19  106.60  3.000
 1UH  H20  C27  C26  109.58  3.000
 1UH  H19  C27  C26  109.22  3.000
 1UH  H20  C27  N28  108.91  3.000
 1UH  H19  C27  N28  108.25  3.000
 1UH  C26  C27  N28  114.01  3.000
 1UH  H22  C26  H21  107.48  3.000
 1UH  H22  C26  C27  110.37  3.000
 1UH  H21  C26  C27  108.49  3.000
 1UH  H22  C26  C25  110.64  3.000
 1UH  H21  C26  C25  110.48  3.000
 1UH  C27  C26  C25  109.33  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
 1UH  CONST_01  C14  C13  C12  C18  180.00   0.0  0
 1UH  CONST_02  C15  C13  C12  C18    0.00   0.0  0
 1UH  CONST_03  C10  O11  C12  C18  180.00   0.0  0
 1UH  CONST_04  C15  C16  N17  C18    0.00   0.0  0
 1UH  CONST_05  C10  C14  C13  C12    0.00   0.0  0
 1UH  CONST_06  C20  C15  C13  C12  180.00   0.0  0
 1UH  CONST_07  C16  C15  C13  C12    0.00   0.0  0
 1UH  CONST_08  C3   C10  O11  C12  180.00   0.0  0
 1UH  CONST_09  C14  C10  O11  C12    0.00   0.0  0
 1UH  CONST_10  C16  N17  C18  C12    0.00   0.0  0
 1UH  CONST_11  C5   C3   C10  O11  180.00   0.0  0
 1UH  CONST_12  C1   C3   C10  O11    0.00   0.0  0
 1UH  CONST_13  C13  C14  C10  O11    0.00   0.0  0
 1UH  CONST_14  C14  C13  C12  O11    0.00   0.0  0
 1UH  CONST_15  C15  C13  C12  O11  180.00   0.0  0
 1UH  CONST_16  N17  C18  C12  O11  180.00   0.0  0
 1UH  CONST_17  C20  C15  C16  N17  180.00   0.0  0
 1UH  CONST_18  C13  C15  C16  N17    0.00   0.0  0
 1UH  CONST_19  C13  C12  C18  N17    0.00   0.0  0
 1UH  CONST_22  C14  C13  C15  C16  180.00   0.0  0
 1UH  CONST_23  N22  C21  C20  C15  180.00   0.0  0
 1UH  CONST_24  N23  C24  C20  C15  180.00   0.0  0
 1UH  CONST_25  C10  C14  C13  C15  180.00   0.0  0
 1UH  CONST_26  C3   C10  C14  C13  180.00   0.0  0
 1UH  CONST_29  C10  O11  C12  C13    0.00   0.0  0
 1UH  CONST_30  C5   C3   C10  C14    0.00   0.0  0
 1UH  CONST_31  C1   C3   C10  C14  180.00   0.0  0
 1UH  CONST_32  C20  C15  C13  C14    0.00   0.0  0
 1UH  CONST_33  C6   C5   C3   C10  180.00   0.0  0
 1UH  CONST_34  C2   C1   C3   C10  180.00   0.0  0
 1UH  CONST_35  S9   C1   C3   C10    0.00   0.0  0
 1UH  CONST_36  C4   C6   C5   C3     0.00   0.0  0
 1UH  CONST_37  C4   C2   C1   C3     0.00   0.0  0
 1UH  CONST_38  C7   C2   C1   C3   180.00   0.0  0
 1UH  CONST_39  C8   S9   C1   C3   180.00   0.0  0
 1UH  CONST_40  C2   C4   C6   C5     0.00   0.0  0
 1UH  CONST_41  C2   C1   C3   C5     0.00   0.0  0
 1UH  CONST_42  S9   C1   C3   C5   180.00   0.0  0
 1UH  CONST_43  C1   C3   C5   C6     0.00   0.0  0
 1UH  CONST_44  C1   C2   C4   C6     0.00   0.0  0
 1UH  CONST_45  C7   C2   C4   C6   180.00   0.0  0
 1UH  CONST_46  S9   C1   C2   C4   180.00   0.0  0
 1UH  CONST_47  C8   C7   C2   C4   180.00   0.0  0
 1UH  CONST_48  C8   C7   C2   C1     0.00   0.0  0
 1UH  CONST_49  C7   C8   S9   C1     0.00   0.0  0
 1UH  CONST_50  C7   C2   C1   S9     0.00   0.0  0
 1UH  CONST_51  C2   C7   C8   S9     0.00   0.0  0
 1UH  CONST_52  C2   C1   S9   C8     0.00   0.0  0
 1UH  CONST_53  N23  N22  C21  C20    0.00   0.0  0
 1UH  CONST_54  N22  N23  C24  C20    0.00   0.0  0
 1UH  CONST_55  C21  N22  N23  C24    0.00   0.0  0
 1UH  CONST_56  N22  C21  C20  C24    0.00   0.0  0
 1UH  CONST_57  C21  C20  C24  N23    0.00   0.0  0
 1UH  CONST_58  C25  N23  C24  C20  180.00   0.0  0
 1UH  CONST_59  C25  N23  N22  C21  180.00   0.0  0
 1UH  CONST_60  C13  C12  C18  N19  180.00   0.0  0
 1UH  CONST_61  O11  C12  C18  N19    0.00   0.0  0
 1UH  CONST_62  C16  N17  C18  N19  180.00   0.0  0
 1UH  CONST_63  H3   C16  N17  C18  180.00   0.0  0
 1UH  CONST_64  H4   C14  C13  C12  180.00   0.0  0
 1UH  CONST_65  H11  C21  C20  C15    0.00   0.0  0
 1UH  CONST_66  H10  C24  C20  C15    0.00   0.0  0
 1UH  CONST_67  H5   C5   C3   C10    0.00   0.0  0
 1UH  CONST_68  H6   C6   C5   C3   180.00   0.0  0
 1UH  CONST_69  H7   C4   C6   C5   180.00   0.0  0
 1UH  CONST_70  H9   C7   C2   C4     0.00   0.0  0
 1UH  CONST_71  H8   C8   S9   C1   180.00   0.0  0
 1UH  Var_01    N28  C27  C26  C25   55.30  30.0  1
 1UH  Var_02    N28  C29  C30  C25  -53.90  30.0  1
 1UH  Var_03    C27  N28  C29  C30   52.93  30.0  1
 1UH  Var_04    C26  C27  N28  C29  -53.76  30.0  1

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
 1UH  chir_01  C25  C26  C30  N23  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
 1UH  plan-1  C15  0.020
 1UH  plan-1  C20  0.020
 1UH  plan-1  C24  0.020
 1UH  plan-1  N23  0.020
 1UH  plan-1  N22  0.020
 1UH  plan-1  C21  0.020
 1UH  plan-1  C25  0.020
 1UH  plan-1  H10  0.020
 1UH  plan-1  H11  0.020
 1UH  plan-2  N19  0.020
 1UH  plan-2  C18  0.020
 1UH  plan-2  C12  0.020
 1UH  plan-2  O11  0.020
 1UH  plan-2  N17  0.020
 1UH  plan-2  C16  0.020
 1UH  plan-2  C15  0.020
 1UH  plan-2  C13  0.020
 1UH  plan-2  C14  0.020
 1UH  plan-2  C10  0.020
 1UH  plan-2  C3   0.020
 1UH  plan-2  C20  0.020
 1UH  plan-2  H3   0.020
 1UH  plan-2  H4   0.020
 1UH  plan-3  C10  0.020
 1UH  plan-3  C3   0.020
 1UH  plan-3  C5   0.020
 1UH  plan-3  C6   0.020
 1UH  plan-3  C4   0.020
 1UH  plan-3  C1   0.020
 1UH  plan-3  S9   0.020
 1UH  plan-3  C8   0.020
 1UH  plan-3  C7   0.020
 1UH  plan-3  C2   0.020
 1UH  plan-3  H5   0.020
 1UH  plan-3  H6   0.020
 1UH  plan-3  H7   0.020
 1UH  plan-3  H8   0.020
 1UH  plan-3  H9   0.020
 1UH  plan-4  N19  0.020
 1UH  plan-4  C18  0.020
 1UH  plan-4  H1   0.020
 1UH  plan-4  H2   0.020

