# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 01:55:06 2020
#   Inital geometry file: a 131 line input string
#   Ligand name: ~{N}-(1~{H}-indazol-6-yl)-8-piperidin-4-yloxy-6-propyl-quinazolin-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCc1cc(OC2CCNCC2)c3nc(Nc4ccc5cn[nH]c5c4)ncc3c1
#
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
 8H0  8H0  ~{N}-(1~{H}-indazol-6-yl)-8-piperidin-4-yloxy-6-propyl-quinazolin-2-amine  ligand  56  30  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_8H0
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
 8H0  C11  C  CR6   0   0.364   3.6426   0.9830   0.1944
 8H0  C12  C  CR16  0  -0.388   4.4409  -0.0771  -0.2006
 8H0  C13  C  CR56  0   0.469   5.8237   0.1353  -0.1756
 8H0  C14  C  CR56  0  -0.121   6.4179   1.3432   0.2215
 8H0  C15  C  CR16  0  -0.306   5.5891   2.4029   0.6157
 8H0  C16  C  CR16  0  -0.369   4.2327   2.2159   0.5990
 8H0  N18  N  N     0  -0.238   8.0429  -0.1040  -0.3407
 8H0  C21  C  CR66  0   0.161  -0.8492  -0.6140  -0.0320
 8H0  C22  C  CR6   0   0.360  -2.2356  -0.2786   0.0579
 8H0  C27  C  CH2   0  -0.299  -5.7141   2.2814  -1.1685
 8H0  C30  C  CH2   0  -0.445  -3.8576   2.8405   0.9702
 8H0  C01  C  CH3   0  -0.665  -5.5203  -5.1081   0.8449
 8H0  C02  C  CH2   0  -0.420  -4.4136  -4.0673   0.9262
 8H0  C04  C  CR6   0   0.146  -2.8080  -2.6208  -0.3570
 8H0  C05  C  CR16  0  -0.413  -1.4854  -2.9533  -0.4563
 8H0  C06  C  CR66  0   0.023  -0.5025  -1.9544  -0.2954
 8H0  C07  C  CR16  0  -0.000   0.8808  -2.1996  -0.3871
 8H0  N08  N  N     0  -0.456   1.7872  -1.2743  -0.2323
 8H0  C09  C  CR6   0   0.583   1.3423  -0.0275   0.0314
 8H0  N10  N  NH1   0  -0.776   2.2547   0.9691   0.2244
 8H0  C17  C  CR15  0  -0.128   7.8119   1.1105   0.0901
 8H0  N19  N  NR15  0  -0.557   6.8481  -0.6871  -0.4981
 8H0  N20  N  N     0  -0.481   0.0831   0.3371   0.1305
 8H0  C23  C  CR16  0  -0.429  -3.1694  -1.2716  -0.1063
 8H0  O24  O  O2    0  -0.475  -2.4928   1.0119   0.3109
 8H0  C25  C  CH1   0   0.021  -3.8340   1.4944   0.2662
 8H0  C26  C  CH2   0  -0.464  -4.3335   1.6369  -1.1661
 8H0  N28  N  NH1   0  -0.595  -5.6593   3.5691  -0.5015
 8H0  C29  C  CH2   0  -0.304  -5.2570   3.4374   0.8869
 8H0  H1   H  HCR6  0   0.292   4.0237  -1.0200  -0.5127
 8H0  H2   H  HCR6  0   0.259   6.0032   3.3514   0.9315
 8H0  H3   H  HCR6  0   0.268   3.5821   3.0268   0.9045
 8H0  H5   H  HCH2  0   0.239  -6.0460   2.4274  -2.1979
 8H0  H6   H  HCH2  0   0.194  -6.4327   1.5894  -0.6981
 8H0  H7   H  HCH2  0   0.244  -3.5675   2.7253   2.0168
 8H0  H8   H  HCH2  0   0.229  -3.1417   3.5186   0.4967
 8H0  H9   H  HCH3  0   0.220  -5.1751  -6.0161   0.3473
 8H0  H10  H  HCH3  0   0.231  -5.8727  -5.3889   1.8378
 8H0  H11  H  HCH3  0   0.220  -6.3776  -4.7315   0.2842
 8H0  H12  H  HCH2  0   0.224  -4.7789  -3.1825   1.4551
 8H0  H13  H  HCH2  0   0.225  -3.5804  -4.4550   1.5186
 8H0  H14  H  HCH2  0   0.240  -3.5131  -4.5381  -0.9737
 8H0  H15  H  HCH2  0   0.237  -4.7235  -3.2711  -1.0520
 8H0  H16  H  HCR6  0   0.250  -1.1804  -3.9741  -0.6558
 8H0  H17  H  HCR6  0   0.278   1.2352  -3.2045  -0.5982
 8H0  H19  H  HNH1  0   0.408   1.8216   1.8500   0.4571
 8H0  H20  H  HCR5  0   0.265   8.6285   1.7862   0.2955
 8H0  H22  H  HCR6  0   0.276  -4.2268  -1.0438  -0.0484
 8H0  H23  H  HCH1  0   0.223  -4.4918   0.8108   0.8196
 8H0  H24  H  HCH2  0   0.246  -4.3841   0.6694  -1.6706
 8H0  H25  H  HCH2  0   0.233  -3.6366   2.2664  -1.7269
 8H0  H26  H  HNH1  0   0.354  -6.5674   4.0121  -0.5476
 8H0  H28  H  HCH2  0   0.193  -5.9475   2.8045   1.4688
 8H0  H29  H  HCH2  0   0.240  -5.2613   4.4232   1.3549
 8H0  H4   H  HNR5  0   0.413   6.7978  -1.6351  -0.8331
 8H0  C03  C  CH2   0  -0.502  -3.8923  -3.6552  -0.4524

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
 8H0  C01  C02  single    1.521  0.020  1.521
 8H0  C03  C02  single    1.530  0.020  1.530
 8H0  C03  C04  single    1.502  0.020  1.502
 8H0  C04  C05  aromatic  1.367  0.020  1.367
 8H0  C04  C23  aromatic  1.419  0.020  1.419
 8H0  C05  C06  aromatic  1.411  0.020  1.411
 8H0  C23  C22  aromatic  1.373  0.020  1.373
 8H0  C06  C07  aromatic  1.408  0.020  1.408
 8H0  C06  C21  aromatic  1.409  0.020  1.409
 8H0  C07  N08  aromatic  1.305  0.020  1.305
 8H0  C22  C21  aromatic  1.429  0.020  1.429
 8H0  C22  O24  single    1.340  0.020  1.340
 8H0  C21  N20  aromatic  1.342  0.020  1.342
 8H0  O24  C25  single    1.426  0.020  1.426
 8H0  N08  C09  aromatic  1.350  0.020  1.350
 8H0  N20  C09  aromatic  1.315  0.020  1.315
 8H0  C09  N10  single    1.365  0.020  1.365
 8H0  C25  C30  single    1.519  0.020  1.519
 8H0  C25  C26  single    1.524  0.020  1.524
 8H0  C30  C29  single    1.524  0.020  1.524
 8H0  C26  C27  single    1.524  0.020  1.524
 8H0  N10  C11  single    1.388  0.020  1.388
 8H0  C29  N28  single    1.452  0.020  1.452
 8H0  C11  C16  aromatic  1.425  0.020  1.425
 8H0  C11  C12  aromatic  1.385  0.020  1.385
 8H0  C16  C15  aromatic  1.369  0.020  1.369
 8H0  C27  N28  single    1.451  0.020  1.451
 8H0  C12  C13  aromatic  1.399  0.020  1.399
 8H0  C15  C14  aromatic  1.402  0.020  1.402
 8H0  C13  C14  aromatic  1.403  0.020  1.403
 8H0  C13  N19  aromatic  1.353  0.020  1.353
 8H0  C14  C17  aromatic  1.419  0.020  1.419
 8H0  N19  N18  aromatic  1.339  0.020  1.339
 8H0  C17  N18  aromatic  1.309  0.020  1.309
 8H0  C12  H1   single    0.930  0.020  1.080
 8H0  C15  H2   single    0.930  0.020  1.080
 8H0  C16  H3   single    0.930  0.020  1.080
 8H0  C27  H5   single    0.970  0.020  1.090
 8H0  C27  H6   single    0.970  0.020  1.090
 8H0  C30  H7   single    0.970  0.020  1.090
 8H0  C30  H8   single    0.970  0.020  1.090
 8H0  C01  H9   single    0.970  0.020  1.090
 8H0  C01  H10  single    0.970  0.020  1.090
 8H0  C01  H11  single    0.970  0.020  1.090
 8H0  C02  H12  single    0.970  0.020  1.090
 8H0  C02  H13  single    0.970  0.020  1.090
 8H0  C03  H14  single    0.970  0.020  1.090
 8H0  C03  H15  single    0.970  0.020  1.090
 8H0  C05  H16  single    0.930  0.020  1.080
 8H0  C07  H17  single    0.930  0.020  1.080
 8H0  N10  H19  single    0.860  0.020  1.020
 8H0  C17  H20  single    0.930  0.020  1.080
 8H0  C23  H22  single    0.930  0.020  1.080
 8H0  C25  H23  single    0.970  0.020  1.090
 8H0  C26  H24  single    0.970  0.020  1.090
 8H0  C26  H25  single    0.970  0.020  1.090
 8H0  N28  H26  single    0.890  0.020  1.040
 8H0  C29  H28  single    0.970  0.020  1.090
 8H0  C29  H29  single    0.970  0.020  1.090
 8H0  N19  H4   single    0.860  0.020  1.020

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
 8H0  N10  C11  C16  114.60  3.000
 8H0  C16  C11  C12  120.30  3.000
 8H0  N10  C11  C12  125.09  3.000
 8H0  H1   C12  C13  121.39  3.000
 8H0  H1   C12  C11  121.97  3.000
 8H0  C13  C12  C11  116.64  3.000
 8H0  N19  C13  C14  105.67  3.000
 8H0  N19  C13  C12  130.68  3.000
 8H0  C14  C13  C12  123.65  3.000
 8H0  C17  C14  C15  136.93  3.000
 8H0  C17  C14  C13  104.39  3.000
 8H0  C15  C14  C13  118.68  3.000
 8H0  H2   C15  C16  120.15  3.000
 8H0  H2   C15  C14  121.23  3.000
 8H0  C16  C15  C14  118.62  3.000
 8H0  H3   C16  C15  119.28  3.000
 8H0  H3   C16  C11  118.60  3.000
 8H0  C15  C16  C11  122.11  3.000
 8H0  N19  N18  C17  106.58  3.000
 8H0  N20  C21  C06  121.73  3.000
 8H0  N20  C21  C22  120.01  3.000
 8H0  C06  C21  C22  118.27  3.000
 8H0  O24  C22  C23  126.05  3.000
 8H0  O24  C22  C21  115.10  3.000
 8H0  C23  C22  C21  118.85  3.000
 8H0  H6   C27  H5   106.74  3.000
 8H0  H6   C27  N28  112.66  3.000
 8H0  H5   C27  N28  109.04  3.000
 8H0  H6   C27  C26  108.92  3.000
 8H0  H5   C27  C26  109.49  3.000
 8H0  N28  C27  C26  109.90  3.000
 8H0  H8   C30  H7   107.84  3.000
 8H0  H8   C30  C29  109.55  3.000
 8H0  H7   C30  C29  109.74  3.000
 8H0  H8   C30  C25  109.78  3.000
 8H0  H7   C30  C25  110.27  3.000
 8H0  C29  C30  C25  109.64  3.000
 8H0  H11  C01  H10  107.63  3.000
 8H0  H11  C01  H9   107.53  3.000
 8H0  H10  C01  H9   107.65  3.000
 8H0  H11  C01  C02  111.27  3.000
 8H0  H10  C01  C02  111.26  3.000
 8H0  H9   C01  C02  111.31  3.000
 8H0  H13  C02  H12  106.22  3.000
 8H0  H13  C02  C03  108.90  3.000
 8H0  H12  C02  C03  109.37  3.000
 8H0  H13  C02  C01  109.92  3.000
 8H0  H12  C02  C01  109.65  3.000
 8H0  C03  C02  C01  112.58  3.000
 8H0  C23  C04  C05  119.36  3.000
 8H0  C23  C04  C03  118.84  3.000
 8H0  C05  C04  C03  121.76  3.000
 8H0  H16  C05  C06  119.46  3.000
 8H0  H16  C05  C04  120.97  3.000
 8H0  C06  C05  C04  119.57  3.000
 8H0  C07  C06  C05  123.63  3.000
 8H0  C07  C06  C21  114.81  3.000
 8H0  C05  C06  C21  121.56  3.000
 8H0  H17  C07  N08  116.92  3.000
 8H0  H17  C07  C06  119.62  3.000
 8H0  N08  C07  C06  123.46  3.000
 8H0  C09  N08  C07  116.71  3.000
 8H0  N20  C09  N10  115.28  3.000
 8H0  N10  C09  N08  118.80  3.000
 8H0  N20  C09  N08  125.92  3.000
 8H0  H19  N10  C09  112.53  3.000
 8H0  H19  N10  C11  115.18  3.000
 8H0  C09  N10  C11  132.26  3.000
 8H0  H20  C17  N18  120.65  3.000
 8H0  H20  C17  C14  128.51  3.000
 8H0  N18  C17  C14  110.84  3.000
 8H0  H4   N19  N18  119.60  3.000
 8H0  H4   N19  C13  127.88  3.000
 8H0  N18  N19  C13  112.52  3.000
 8H0  C09  N20  C21  117.37  3.000
 8H0  H22  C23  C04  117.26  3.000
 8H0  H22  C23  C22  120.36  3.000
 8H0  C04  C23  C22  122.38  3.000
 8H0  C25  O24  C22  120.04  3.000
 8H0  H23  C25  C26  109.60  3.000
 8H0  H23  C25  O24  109.69  3.000
 8H0  C26  C25  O24  111.68  3.000
 8H0  H23  C25  C30  107.97  3.000
 8H0  C26  C25  C30  110.35  3.000
 8H0  O24  C25  C30  107.45  3.000
 8H0  H25  C26  H24  107.61  3.000
 8H0  H25  C26  C25  109.08  3.000
 8H0  H24  C26  C25  111.50  3.000
 8H0  H25  C26  C27  109.45  3.000
 8H0  H24  C26  C27  109.39  3.000
 8H0  C25  C26  C27  109.76  3.000
 8H0  H26  N28  C29  109.40  3.000
 8H0  H26  N28  C27  109.50  3.000
 8H0  C29  N28  C27  111.69  3.000
 8H0  H29  C29  H28  106.84  3.000
 8H0  H29  C29  N28  109.09  3.000
 8H0  H28  C29  N28  112.54  3.000
 8H0  H29  C29  C30  109.52  3.000
 8H0  H28  C29  C30  108.75  3.000
 8H0  N28  C29  C30  110.02  3.000
 8H0  H15  C03  H14  106.59  3.000
 8H0  H15  C03  C04  109.96  3.000
 8H0  H14  C03  C04  109.64  3.000
 8H0  H15  C03  C02  109.22  3.000
 8H0  H14  C03  C02  109.29  3.000
 8H0  C04  C03  C02  111.98  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
 8H0  CONST_01  C14  C15  C16  C11    0.00   0.0  0
 8H0  CONST_02  C14  C13  C12  C11    0.00   0.0  0
 8H0  CONST_03  N19  C13  C12  C11  180.00   0.0  0
 8H0  CONST_04  C15  C16  C11  C12    0.00   0.0  0
 8H0  CONST_05  C15  C14  C13  C12    0.00   0.0  0
 8H0  CONST_06  C17  C14  C13  C12  180.00   0.0  0
 8H0  CONST_07  N18  N19  C13  C12  180.00   0.0  0
 8H0  CONST_08  C16  C11  C12  C13    0.00   0.0  0
 8H0  CONST_09  C16  C15  C14  C13    0.00   0.0  0
 8H0  CONST_10  N18  C17  C14  C13    0.00   0.0  0
 8H0  CONST_11  C17  N18  N19  C13    0.00   0.0  0
 8H0  CONST_12  N18  N19  C13  C14    0.00   0.0  0
 8H0  CONST_13  N19  N18  C17  C14    0.00   0.0  0
 8H0  CONST_14  N19  C13  C14  C15  180.00   0.0  0
 8H0  CONST_15  N18  C17  C14  C15  180.00   0.0  0
 8H0  CONST_16  C17  C14  C15  C16  180.00   0.0  0
 8H0  CONST_17  C04  C05  C06  C21    0.00   0.0  0
 8H0  CONST_18  N08  C07  C06  C21    0.00   0.0  0
 8H0  CONST_19  C04  C23  C22  C21    0.00   0.0  0
 8H0  CONST_20  N08  C09  N20  C21    0.00   0.0  0
 8H0  CONST_21  C05  C04  C23  C22    0.00   0.0  0
 8H0  CONST_22  C05  C06  C21  C22    0.00   0.0  0
 8H0  CONST_23  C07  C06  C21  C22  180.00   0.0  0
 8H0  CONST_24  C09  N20  C21  C22  180.00   0.0  0
 8H0  CONST_25  C07  C06  C05  C04  180.00   0.0  0
 8H0  CONST_26  N08  C07  C06  C05  180.00   0.0  0
 8H0  CONST_27  N20  C21  C06  C05  180.00   0.0  0
 8H0  CONST_28  C23  C04  C05  C06    0.00   0.0  0
 8H0  CONST_29  C09  N08  C07  C06    0.00   0.0  0
 8H0  CONST_30  C23  C22  C21  C06    0.00   0.0  0
 8H0  CONST_31  C09  N20  C21  C06    0.00   0.0  0
 8H0  CONST_32  N20  C21  C06  C07    0.00   0.0  0
 8H0  CONST_33  N20  C09  N08  C07    0.00   0.0  0
 8H0  CONST_34  N19  C13  C14  C17    0.00   0.0  0
 8H0  CONST_35  C23  C22  C21  N20  180.00   0.0  0
 8H0  CONST_36  N10  C11  C12  C13  180.00   0.0  0
 8H0  CONST_37  N10  C11  C16  C15  180.00   0.0  0
 8H0  CONST_38  N10  C09  N20  C21  180.00   0.0  0
 8H0  CONST_39  C03  C04  C23  C22  180.00   0.0  0
 8H0  CONST_40  C06  C05  C04  C03  180.00   0.0  0
 8H0  CONST_41  O24  C22  C23  C04  180.00   0.0  0
 8H0  CONST_42  O24  C22  C21  C06  180.00   0.0  0
 8H0  CONST_43  N10  C09  N08  C07  180.00   0.0  0
 8H0  CONST_44  O24  C22  C21  N20    0.00   0.0  0
 8H0  CONST_45  H2   C15  C16  C11  180.00   0.0  0
 8H0  CONST_46  H3   C16  C11  C12  180.00   0.0  0
 8H0  CONST_47  H4   N19  C13  C12    0.00   0.0  0
 8H0  CONST_48  H20  C17  C14  C13  180.00   0.0  0
 8H0  CONST_49  H1   C12  C13  C14  180.00   0.0  0
 8H0  CONST_50  H16  C05  C06  C21  180.00   0.0  0
 8H0  CONST_51  H17  C07  C06  C21  180.00   0.0  0
 8H0  CONST_52  H22  C23  C22  C21  180.00   0.0  0
 8H0  Var_01    C30  C29  N28  C27   61.67  30.0  1
 8H0  Var_02    N28  C29  C30  C25  -57.64  30.0  1
 8H0  Var_03    N28  C27  C26  C25   57.41  30.0  1
 8H0  Var_04    C29  N28  C27  C26  -61.50  30.0  1
 8H0  Var_05    N08  C09  N10  C11    0.72  30.0  2
 8H0  Var_06    C09  N10  C11  C12    7.33  30.0  2
 8H0  Var_07    C05  C04  C03  C02   99.67  30.0  2
 8H0  Var_08    C04  C03  C02  C01  179.58  30.0  1
 8H0  Var_09    H9   C01  C02  C03   59.70  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
 8H0  chir_01  C25  O24  C30  C26  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
 8H0  plan-1  C11  0.020
 8H0  plan-1  C12  0.020
 8H0  plan-1  C13  0.020
 8H0  plan-1  C14  0.020
 8H0  plan-1  C15  0.020
 8H0  plan-1  C16  0.020
 8H0  plan-1  N18  0.020
 8H0  plan-1  N10  0.020
 8H0  plan-1  C17  0.020
 8H0  plan-1  N19  0.020
 8H0  plan-1  H1   0.020
 8H0  plan-1  H2   0.020
 8H0  plan-1  H3   0.020
 8H0  plan-1  H20  0.020
 8H0  plan-1  H4   0.020
 8H0  plan-2  C21  0.020
 8H0  plan-2  C22  0.020
 8H0  plan-2  C04  0.020
 8H0  plan-2  C05  0.020
 8H0  plan-2  C06  0.020
 8H0  plan-2  C07  0.020
 8H0  plan-2  N08  0.020
 8H0  plan-2  C09  0.020
 8H0  plan-2  N10  0.020
 8H0  plan-2  N20  0.020
 8H0  plan-2  C23  0.020
 8H0  plan-2  O24  0.020
 8H0  plan-2  H16  0.020
 8H0  plan-2  H17  0.020
 8H0  plan-2  H22  0.020
 8H0  plan-2  C03  0.020

