# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 09:57:27 2020
#   Inital geometry file: a 151 line input string
#   Ligand name: ~{N}-methyl-~{N}-(4-morpholin-4-ylphenyl)-6-oxidanyl-3-piperidin-1-ylcarbonyl-2~{H}-indazole-5-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C(=O)c1cc2c([nH]nc2cc1O)C(=O)N3CCCCC3)c4ccc(cc4)N5CCOCC5
#
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
 70K  70K  ~{N}-methyl-~{N}-(4-morpholin-4-ylphenyl)-6-oxidanyl-3-piperidin-1-ylcarbonyl-2~{H}-indazole-5-carboxamide  ligand  63  34  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_70K
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
 70K  C1   C  C     0   0.550   0.1640   1.5917  -0.5163
 70K  C7   C  CR6   0   0.362  -1.7828   3.0862  -1.0417
 70K  C9   C  CR56  0   0.272  -4.0247   2.3973  -0.6096
 70K  C10  C  CR56  0  -0.129  -3.5624   1.1319  -0.1588
 70K  C11  C  CR5   0   0.296  -4.7288   0.4366   0.1791
 70K  C14  C  C     0   0.489  -5.0105  -0.8565   0.8481
 70K  C16  C  CR6   0   0.280   2.1113   0.5333   0.3235
 70K  C19  C  CR16  0  -0.337   4.4468   0.9672   0.7128
 70K  C20  C  CR16  0  -0.366   3.7831  -1.0049  -0.4772
 70K  C21  C  CR16  0  -0.254   3.1219   1.3335   0.8422
 70K  N23  N  NT    0  -0.523   6.1512  -0.5835  -0.0390
 70K  C24  C  CH2   0  -0.322   7.1189   0.4421  -0.4075
 70K  C27  C  CH2   0  -0.184   7.9127  -2.2377  -0.2854
 70K  C31  C  CH2   0  -0.339  -3.6438  -2.0951  -0.8115
 70K  C32  C  CH2   0  -0.425  -4.4808  -3.0457  -1.6609
 70K  C33  C  CH2   0  -0.445  -4.7210  -4.3712  -0.9462
 70K  C34  C  CH2   0  -0.437  -5.2950  -4.1389   0.4476
 70K  N2   N  NT    0  -0.553   0.7422   0.8991   0.4838
 70K  O3   O  O     0  -0.512   0.8315   2.0294  -1.4582
 70K  C4   C  CR6   0  -0.197  -1.3028   1.8369  -0.4991
 70K  C5   C  CR16  0  -0.333  -2.1861   0.8680  -0.0958
 70K  C6   C  CR16  0  -0.413  -3.1211   3.3763  -1.0680
 70K  N12  N  NR15  0  -0.455  -5.7224   1.2958  -0.0630
 70K  N13  N  N     0  -0.299  -5.3574   2.4694  -0.5474
 70K  O15  O  O     0  -0.480  -5.8752  -0.8840   1.7152
 70K  C17  C  CR16  0  -0.255   2.4528  -0.6368  -0.3305
 70K  C18  C  CR6   0   0.380   4.8136  -0.2152   0.0479
 70K  C25  C  CH2   0  -0.188   8.5231  -0.0166  -0.0706
 70K  O26  O  O2    0  -0.482   8.8279  -1.2460  -0.6892
 70K  C28  C  CH2   0  -0.330   6.4805  -1.8671  -0.6272
 70K  C29  C  CH2   0  -0.323  -4.4181  -3.1688   1.2276
 70K  N30  N  NT    0  -0.455  -4.2534  -1.9147   0.5025
 70K  H1   H  HCR6  0   0.267   5.2006   1.6053   1.1538
 70K  H2   H  HCR6  0   0.272   4.0027  -1.9134  -1.0197
 70K  H3   H  HCR6  0   0.261   2.8709   2.2491   1.3638
 70K  H4   H  HCH3  0   0.255  -0.1872  -0.4129   1.8673
 70K  H5   H  HCH3  0   0.272   0.9098   0.7853   2.5514
 70K  H6   H  HCH3  0   0.268  -0.6776   1.2879   1.9945
 70K  H7   H  HCH2  0   0.225   7.0494   0.6706  -1.4810
 70K  H8   H  HCH2  0   0.260   6.9255   1.3664   0.1331
 70K  H9   H  HCH2  0   0.243   8.1828  -3.1633  -0.7953
 70K  H10  H  HCH2  0   0.205   7.9895  -2.4118   0.7971
 70K  H11  H  HCH2  0   0.249  -2.6391  -2.5027  -0.6680
 70K  H12  H  HCH2  0   0.277  -3.5367  -1.1406  -1.3195
 70K  H13  H  HCH2  0   0.227  -5.4367  -2.5651  -1.8908
 70K  H14  H  HCH2  0   0.245  -3.9694  -3.2072  -2.6122
 70K  H15  H  HCH2  0   0.241  -5.3912  -5.0006  -1.5348
 70K  H16  H  HCH2  0   0.220  -3.7741  -4.9154  -0.8633
 70K  H17  H  HCH2  0   0.229  -6.3075  -3.7310   0.3746
 70K  H18  H  HCH2  0   0.242  -5.3683  -5.0792   0.9980
 70K  H19  H  HCR6  0   0.275  -1.8315  -0.0898   0.2609
 70K  H20  H  HCR6  0   0.268  -3.4714   4.3237  -1.4568
 70K  H21  H  HOH1  0   0.473  -0.0668   3.5502  -1.6786
 70K  H22  H  HNR5  0   0.433  -6.7049   1.1116   0.0887
 70K  H23  H  HCR6  0   0.259   1.6770  -1.2685  -0.7457
 70K  H24  H  HCH2  0   0.243   9.2450   0.7199  -0.4260
 70K  H25  H  HCH2  0   0.206   8.6274  -0.0987   1.0204
 70K  H26  H  HCH2  0   0.258   5.8321  -2.6429  -0.2167
 70K  H27  H  HCH2  0   0.222   6.3436  -1.8643  -1.7193
 70K  H28  H  HCH2  0   0.266  -4.8231  -2.9685   2.2160
 70K  H29  H  HCH2  0   0.248  -3.4206  -3.5972   1.3640
 70K  O8   O  OH1   0  -0.642  -0.9177   3.9995  -1.5082
 70K  C22  C  CH3   0  -0.558   0.1532   0.6202   1.7863

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
 70K  C25  O26  single    1.410  0.020  1.410
 70K  C25  C24  single    1.515  0.020  1.515
 70K  N12  N13  aromatic  1.321  0.020  1.321
 70K  N12  C11  aromatic  1.336  0.020  1.336
 70K  N13  C9   aromatic  1.336  0.020  1.336
 70K  O26  C27  single    1.409  0.020  1.409
 70K  C24  N23  single    1.457  0.020  1.457
 70K  O15  C14  double    1.225  0.020  1.225
 70K  C11  C14  single    1.483  0.020  1.483
 70K  C11  C10  aromatic  1.399  0.020  1.399
 70K  C27  C28  single    1.518  0.020  1.518
 70K  C9   C6   aromatic  1.409  0.020  1.409
 70K  C9   C10  aromatic  1.421  0.020  1.421
 70K  C14  N30  single    1.346  0.020  1.346
 70K  N23  C28  single    1.450  0.020  1.450
 70K  N23  C18  single    1.390  0.020  1.390
 70K  C6   C7   aromatic  1.370  0.020  1.370
 70K  C10  C5   aromatic  1.403  0.020  1.403
 70K  N30  C31  single    1.460  0.020  1.460
 70K  N30  C29  single    1.458  0.020  1.458
 70K  C19  C18  aromatic  1.405  0.020  1.405
 70K  C19  C21  aromatic  1.381  0.020  1.381
 70K  C31  C32  single    1.525  0.020  1.525
 70K  C18  C20  aromatic  1.400  0.020  1.400
 70K  C29  C34  single    1.523  0.020  1.523
 70K  C7   O8   single    1.342  0.020  1.342
 70K  C7   C4   aromatic  1.444  0.020  1.444
 70K  C21  C16  aromatic  1.390  0.020  1.390
 70K  C5   C4   aromatic  1.372  0.020  1.372
 70K  C32  C33  single    1.525  0.020  1.525
 70K  C33  C34  single    1.525  0.020  1.525
 70K  C20  C17  aromatic  1.388  0.020  1.388
 70K  C4   C1   single    1.487  0.020  1.487
 70K  C16  C17  aromatic  1.383  0.020  1.383
 70K  C16  N2   single    1.426  0.020  1.426
 70K  C1   N2   single    1.347  0.020  1.347
 70K  C1   O3   double    1.235  0.020  1.235
 70K  N2   C22  single    1.457  0.020  1.457
 70K  C19  H1   single    0.930  0.020  1.080
 70K  C20  H2   single    0.930  0.020  1.080
 70K  C21  H3   single    0.930  0.020  1.080
 70K  C22  H4   single    0.970  0.020  1.090
 70K  C22  H5   single    0.970  0.020  1.090
 70K  C22  H6   single    0.970  0.020  1.090
 70K  C24  H7   single    0.970  0.020  1.090
 70K  C24  H8   single    0.970  0.020  1.090
 70K  C27  H9   single    0.970  0.020  1.090
 70K  C27  H10  single    0.970  0.020  1.090
 70K  C31  H11  single    0.970  0.020  1.090
 70K  C31  H12  single    0.970  0.020  1.090
 70K  C32  H13  single    0.970  0.020  1.090
 70K  C32  H14  single    0.970  0.020  1.090
 70K  C33  H15  single    0.970  0.020  1.090
 70K  C33  H16  single    0.970  0.020  1.090
 70K  C34  H17  single    0.970  0.020  1.090
 70K  C34  H18  single    0.970  0.020  1.090
 70K  C5   H19  single    0.930  0.020  1.080
 70K  C6   H20  single    0.930  0.020  1.080
 70K  O8   H21  single    0.850  0.020  0.980
 70K  N12  H22  single    0.860  0.020  1.020
 70K  C17  H23  single    0.930  0.020  1.080
 70K  C25  H24  single    0.970  0.020  1.090
 70K  C25  H25  single    0.970  0.020  1.090
 70K  C28  H26  single    0.970  0.020  1.090
 70K  C28  H27  single    0.970  0.020  1.090
 70K  C29  H28  single    0.970  0.020  1.090
 70K  C29  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
 70K  C4   C1   O3   118.92  3.000
 70K  O3   C1   N2   121.11  3.000
 70K  C4   C1   N2   119.97  3.000
 70K  O8   C7   C6   118.63  3.000
 70K  O8   C7   C4   120.35  3.000
 70K  C6   C7   C4   121.01  3.000
 70K  N13  C9   C6   128.12  3.000
 70K  C6   C9   C10  120.90  3.000
 70K  N13  C9   C10  110.97  3.000
 70K  C5   C10  C11  135.52  3.000
 70K  C5   C10  C9   120.07  3.000
 70K  C11  C10  C9   104.36  3.000
 70K  N12  C11  C14  120.09  3.000
 70K  C14  C11  C10  134.47  3.000
 70K  N12  C11  C10  104.87  3.000
 70K  N30  C14  O15  124.13  3.000
 70K  N30  C14  C11  117.57  3.000
 70K  O15  C14  C11  118.23  3.000
 70K  C17  C16  N2   120.48  3.000
 70K  N2   C16  C21  120.56  3.000
 70K  C17  C16  C21  118.95  3.000
 70K  H1   C19  C18  120.49  3.000
 70K  H1   C19  C21  118.30  3.000
 70K  C18  C19  C21  121.20  3.000
 70K  H2   C20  C18  120.85  3.000
 70K  H2   C20  C17  118.08  3.000
 70K  C18  C20  C17  121.06  3.000
 70K  H3   C21  C19  119.45  3.000
 70K  H3   C21  C16  119.87  3.000
 70K  C19  C21  C16  120.67  3.000
 70K  C28  N23  C18  118.59  3.000
 70K  C18  N23  C24  117.92  3.000
 70K  C28  N23  C24  111.69  3.000
 70K  H8   C24  H7   107.29  3.000
 70K  H8   C24  C25  108.15  3.000
 70K  H7   C24  C25  109.78  3.000
 70K  H8   C24  N23  110.74  3.000
 70K  H7   C24  N23  110.55  3.000
 70K  C25  C24  N23  110.25  3.000
 70K  H10  C27  H9   107.98  3.000
 70K  H10  C27  C28  109.04  3.000
 70K  H9   C27  C28  109.60  3.000
 70K  H10  C27  O26  110.39  3.000
 70K  H9   C27  O26  107.61  3.000
 70K  C28  C27  O26  112.12  3.000
 70K  H12  C31  H11  107.36  3.000
 70K  H12  C31  N30  110.70  3.000
 70K  H11  C31  N30  108.15  3.000
 70K  H12  C31  C32  109.95  3.000
 70K  H11  C31  C32  110.18  3.000
 70K  N30  C31  C32  110.43  3.000
 70K  H14  C32  H13  106.92  3.000
 70K  H14  C32  C33  110.70  3.000
 70K  H13  C32  C33  110.04  3.000
 70K  H14  C32  C31  108.68  3.000
 70K  H13  C32  C31  108.83  3.000
 70K  C33  C32  C31  111.54  3.000
 70K  H16  C33  H15  106.57  3.000
 70K  H16  C33  C34  109.39  3.000
 70K  H15  C33  C34  110.46  3.000
 70K  H16  C33  C32  109.34  3.000
 70K  H15  C33  C32  110.18  3.000
 70K  C34  C33  C32  110.81  3.000
 70K  H18  C34  H17  107.02  3.000
 70K  H18  C34  C29  109.21  3.000
 70K  H17  C34  C29  109.24  3.000
 70K  H18  C34  C33  110.78  3.000
 70K  H17  C34  C33  110.13  3.000
 70K  C29  C34  C33  110.39  3.000
 70K  C22  N2   C16  116.08  3.000
 70K  C22  N2   C1   126.08  3.000
 70K  C16  N2   C1   117.42  3.000
 70K  C5   C4   C7   120.50  3.000
 70K  C5   C4   C1   121.47  3.000
 70K  C7   C4   C1   117.78  3.000
 70K  H19  C5   C4   120.75  3.000
 70K  H19  C5   C10  120.19  3.000
 70K  C4   C5   C10  119.06  3.000
 70K  H20  C6   C9   121.17  3.000
 70K  H20  C6   C7   120.57  3.000
 70K  C9   C6   C7   118.24  3.000
 70K  H22  N12  N13  119.03  3.000
 70K  H22  N12  C11  125.34  3.000
 70K  N13  N12  C11  115.62  3.000
 70K  N12  N13  C9   104.16  3.000
 70K  H23  C17  C20  119.42  3.000
 70K  H23  C17  C16  119.85  3.000
 70K  C20  C17  C16  120.73  3.000
 70K  N23  C18  C20  122.35  3.000
 70K  C20  C18  C19  117.38  3.000
 70K  N23  C18  C19  120.24  3.000
 70K  H25  C25  H24  108.12  3.000
 70K  H25  C25  O26  110.49  3.000
 70K  H24  C25  O26  107.63  3.000
 70K  H25  C25  C24  109.35  3.000
 70K  H24  C25  C24  109.66  3.000
 70K  O26  C25  C24  111.52  3.000
 70K  C25  O26  C27  110.35  3.000
 70K  H27  C28  H26  107.53  3.000
 70K  H27  C28  C27  109.95  3.000
 70K  H26  C28  C27  107.59  3.000
 70K  H27  C28  N23  111.84  3.000
 70K  H26  C28  N23  109.99  3.000
 70K  C27  C28  N23  109.82  3.000
 70K  H29  C29  H28  107.37  3.000
 70K  H29  C29  N30  107.20  3.000
 70K  H28  C29  N30  109.62  3.000
 70K  H29  C29  C34  109.85  3.000
 70K  H28  C29  C34  111.64  3.000
 70K  N30  C29  C34  111.00  3.000
 70K  C29  N30  C31  112.87  3.000
 70K  C29  N30  C14  119.01  3.000
 70K  C31  N30  C14  124.27  3.000
 70K  H21  O8   C7   108.00  3.000
 70K  H6   C22  H5   107.68  3.000
 70K  H6   C22  H4   109.23  3.000
 70K  H5   C22  H4   107.96  3.000
 70K  H6   C22  N2   111.29  3.000
 70K  H5   C22  N2   108.56  3.000
 70K  H4   C22  N2   111.96  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
 70K  CONST_01  N13  C9   C6   C7   180.00   0.0  0
 70K  CONST_02  C10  C9   C6   C7     0.00   0.0  0
 70K  CONST_03  C10  C5   C4   C7     0.00   0.0  0
 70K  CONST_04  C11  N12  N13  C9     0.00   0.0  0
 70K  CONST_05  C4   C7   C6   C9     0.00   0.0  0
 70K  CONST_06  N12  C11  C10  C9     0.00   0.0  0
 70K  CONST_07  C4   C5   C10  C9     0.00   0.0  0
 70K  CONST_08  N13  N12  C11  C10    0.00   0.0  0
 70K  CONST_09  N12  N13  C9   C10    0.00   0.0  0
 70K  CONST_10  N13  C9   C10  C11    0.00   0.0  0
 70K  CONST_11  C6   C9   C10  C11  180.00   0.0  0
 70K  CONST_12  C4   C5   C10  C11  180.00   0.0  0
 70K  CONST_13  C18  C19  C21  C16    0.00   0.0  0
 70K  CONST_14  C18  C20  C17  C16    0.00   0.0  0
 70K  CONST_15  C17  C20  C18  C19    0.00   0.0  0
 70K  CONST_16  C17  C16  C21  C19    0.00   0.0  0
 70K  CONST_17  C21  C19  C18  C20    0.00   0.0  0
 70K  CONST_18  C21  C16  C17  C20    0.00   0.0  0
 70K  CONST_19  N12  C11  C10  C5   180.00   0.0  0
 70K  CONST_20  N13  C9   C10  C5   180.00   0.0  0
 70K  CONST_21  C6   C9   C10  C5     0.00   0.0  0
 70K  CONST_22  C6   C7   C4   C5     0.00   0.0  0
 70K  CONST_23  N12  N13  C9   C6   180.00   0.0  0
 70K  CONST_24  N23  C18  C19  C21  180.00   0.0  0
 70K  CONST_25  C17  C20  C18  N23  180.00   0.0  0
 70K  CONST_26  C6   C7   C4   C1   180.00   0.0  0
 70K  CONST_27  C10  C5   C4   C1   180.00   0.0  0
 70K  CONST_28  O8   C7   C6   C9   180.00   0.0  0
 70K  CONST_29  C14  C11  C10  C9   180.00   0.0  0
 70K  CONST_30  N13  N12  C11  C14  180.00   0.0  0
 70K  CONST_31  C5   C10  C11  C14    0.00   0.0  0
 70K  CONST_32  N2   C16  C21  C19  180.00   0.0  0
 70K  CONST_33  N2   C16  C17  C20  180.00   0.0  0
 70K  CONST_34  O8   C7   C4   C5   180.00   0.0  0
 70K  CONST_36  C29  N30  C14  C11  180.00   0.0  0
 70K  CONST_37  H19  C5   C4   C7   180.00   0.0  0
 70K  CONST_38  H22  N12  N13  C9   180.00   0.0  0
 70K  CONST_39  H20  C6   C9   C10  180.00   0.0  0
 70K  CONST_40  H1   C19  C21  C16  180.00   0.0  0
 70K  CONST_41  H2   C20  C17  C16  180.00   0.0  0
 70K  CONST_42  H23  C17  C16  C21  180.00   0.0  0
 70K  CONST_43  H3   C21  C16  C17  180.00   0.0  0
 70K  CONST_44  C4   C1   N2   C16  180.00   0.0  0
 70K  CONST_46  C29  N30  C14  O15    0.00   0.0  0
 70K  CONST_51  O3   C1   N2   C16    0.00   0.0  0
 70K  Var_01    C24  N23  C18  C19  -45.49  30.0  2
 70K  Var_02    O26  C25  C24  N23   56.15  30.0  1
 70K  Var_03    O26  C27  C28  N23  -56.02  30.0  1
 70K  Var_04    C27  C28  N23  C24   53.25  30.0  1
 70K  Var_05    C34  C29  N30  C31  -59.35  30.0  1
 70K  Var_06    C34  C33  C32  C31   52.63  30.0  1
 70K  Var_07    C29  N30  C31  C32   58.06  30.0  1
 70K  Var_08    C29  C34  C33  C32  -52.93  30.0  1
 70K  Var_09    N30  C31  C32  C33  -54.31  30.0  1
 70K  Var_10    N30  C29  C34  C33   55.88  30.0  1
 70K  Var_11    C25  C24  N23  C18  163.79  30.0  1
 70K  Var_12    C28  C27  O26  C25   58.88  30.0  1
 70K  Var_13    N30  C14  C11  C10  -42.77  30.0  2
 70K  Var_14    N2   C1   C4   C7   145.77  30.0  2
 70K  Var_15    H4   C22  N2   C16  -83.14  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
 70K  plan-1  C16  0.020
 70K  plan-1  C19  0.020
 70K  plan-1  C20  0.020
 70K  plan-1  C21  0.020
 70K  plan-1  N23  0.020
 70K  plan-1  N2   0.020
 70K  plan-1  C17  0.020
 70K  plan-1  C18  0.020
 70K  plan-1  H1   0.020
 70K  plan-1  H2   0.020
 70K  plan-1  H3   0.020
 70K  plan-1  H23  0.020
 70K  plan-2  C1   0.020
 70K  plan-2  C16  0.020
 70K  plan-2  N2   0.020
 70K  plan-2  O3   0.020
 70K  plan-2  C4   0.020
 70K  plan-2  C22  0.020
 70K  plan-3  C1   0.020
 70K  plan-3  C7   0.020
 70K  plan-3  C9   0.020
 70K  plan-3  C10  0.020
 70K  plan-3  C11  0.020
 70K  plan-3  C14  0.020
 70K  plan-3  C4   0.020
 70K  plan-3  C5   0.020
 70K  plan-3  C6   0.020
 70K  plan-3  N12  0.020
 70K  plan-3  N13  0.020
 70K  plan-3  H19  0.020
 70K  plan-3  H20  0.020
 70K  plan-3  H22  0.020
 70K  plan-3  O8   0.020
 70K  plan-4  C11  0.020
 70K  plan-4  C14  0.020
 70K  plan-4  C31  0.020
 70K  plan-4  O15  0.020
 70K  plan-4  C29  0.020
 70K  plan-4  N30  0.020

