# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 13:56:31 2020
#   Inital geometry file: a 159 line input string
#   Ligand name: {4-[2-(5-fluoro-2-{3-[(methylamino)methyl][1,2,4]triazolo[4,3-a]pyridin-6-yl}phenoxy)ethyl]-1,5-dimethyl-1H-pyrazol-3-yl}(morpholin-4-yl)methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNCc1nnc2ccc(cn12)c3ccc(F)cc3OCCc4c(C)n(C)nc4C(=O)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
 8RD  8RD  {4-[2-(5-fluoro-2-{3-[(methylamino)methyl][1,2,4]triazolo[4,3-a]pyridin-6-yl}phenoxy)ethyl]-1,5-dimethyl-1H-pyrazol-3-yl}(morpholin-4-yl)methanone  ligand  67  37  .  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_8RD
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
 8RD  C10  C  CR6   0  -0.047  -2.6852   0.3620   0.5691
 8RD  C11  C  CR16  0   0.001  -3.9312   0.1042   0.1006
 8RD  C16  C  CR6   0   0.554  -0.4330   3.5502  -1.0770
 8RD  C15  C  CR16  0  -0.434  -1.6886   3.8199  -0.5795
 8RD  C14  C  CR16  0  -0.261  -2.4090   2.7581  -0.0476
 8RD  C13  C  CR6   0  -0.076  -1.8980   1.4680  -0.0111
 8RD  C18  C  CR16  0  -0.541   0.1238   2.2836  -1.0727
 8RD  C19  C  CR6   0   0.398  -0.6174   1.2338  -0.5398
 8RD  C21  C  CH2   0  -0.169   1.1432  -0.3354  -0.8856
 8RD  C22  C  CH2   0  -0.560   1.3810  -1.8141  -0.6270
 8RD  C01  C  CH3   0  -0.523  -8.3414   0.9332  -1.2536
 8RD  C04  C  CR5   0   0.401  -5.9281  -1.3600   0.4243
 8RD  C07  C  CR56  0   0.473  -4.2127  -1.6513   1.7298
 8RD  C08  C  CR16  0  -0.369  -2.9155  -1.3984   2.2339
 8RD  C09  C  CR16  0  -0.151  -2.1759  -0.4166   1.6603
 8RD  C23  C  CR5   0  -0.184   2.7986  -2.1721  -0.9263
 8RD  C24  C  CR5   0   0.396   3.2946  -2.9001  -1.9904
 8RD  C25  C  CH3   0  -0.747   2.6065  -3.5741  -3.1212
 8RD  C29  C  CR5   0   0.115   3.9505  -1.7811  -0.2163
 8RD  C30  C  C     0   0.511   3.9785  -1.0464   1.0754
 8RD  C33  C  CH2   0  -0.333   4.9374   0.7263   2.4431
 8RD  C34  C  CH2   0  -0.183   4.4889   2.1688   2.2903
 8RD  C36  C  CH2   0  -0.175   4.9981   2.1488   0.0207
 8RD  C37  C  CH2   0  -0.330   5.4584   0.7004   0.0783
 8RD  F17  F  F     0  -0.313   0.2924   4.5518  -1.5944
 8RD  N05  N  N     0  -0.315  -6.1863  -2.3316   1.2559
 8RD  N06  N  N     0  -0.356  -5.1339  -2.5251   2.0706
 8RD  N12  N  N     0  -0.553  -4.6733  -0.8863   0.6851
 8RD  N26  N  NR5   0  -0.316   4.6381  -2.9197  -1.8446
 8RD  N28  N  N     0  -0.292   5.0515  -2.2402  -0.7842
 8RD  N32  N  NT    0  -0.461   4.7928   0.0225   1.1790
 8RD  O20  O  O2    0  -0.462  -0.1901  -0.0350  -0.5077
 8RD  O31  O  O     0  -0.486   3.2706  -1.4396   1.9954
 8RD  O35  O  O2    0  -0.479   5.1828   2.8153   1.2463
 8RD  H1   H  HCR6  0   0.314  -4.3789   0.6355  -0.7276
 8RD  H2   H  HCR6  0   0.281  -2.0925   4.8227  -0.5923
 8RD  H3   H  HCR6  0   0.271  -3.3900   2.9478   0.3687
 8RD  H4   H  HCR6  0   0.299   1.1051   2.1373  -1.5031
 8RD  H5   H  HCH2  0   0.214   1.8428   0.2737  -0.3002
 8RD  H6   H  HCH2  0   0.241   1.3082  -0.1050  -1.9435
 8RD  H7   H  HCH2  0   0.261   1.1450  -2.0418   0.4139
 8RD  H8   H  HCH2  0   0.259   0.7014  -2.4036  -1.2457
 8RD  H9   H  HCH3  0   0.202  -7.8854   1.0420  -2.2468
 8RD  H10  H  HCH3  0   0.228  -9.1910   0.2558  -1.3549
 8RD  H11  H  HCH3  0   0.240  -8.7281   1.9058  -0.9520
 8RD  H12  H  HCH2  0   0.231  -6.2775  -0.7660  -1.5844
 8RD  H13  H  HCH2  0   0.273  -7.6185  -1.5607  -0.7790
 8RD  H14  H  HCR6  0   0.289  -2.5460  -1.9845   3.0631
 8RD  H15  H  HCR6  0   0.271  -1.1893  -0.1988   2.0442
 8RD  H16  H  HCH3  0   0.262   2.9386  -3.1855  -4.0850
 8RD  H17  H  HCH3  0   0.262   2.7882  -4.6502  -3.1200
 8RD  H18  H  HCH3  0   0.264   1.5314  -3.4217  -3.0579
 8RD  H19  H  HCH3  0   0.260   5.7321  -2.9508  -3.6348
 8RD  H20  H  HCH3  0   0.274   6.5416  -3.6292  -2.2116
 8RD  H21  H  HCH3  0   0.260   5.2527  -4.5379  -3.0111
 8RD  H22  H  HCH2  0   0.254   5.9891   0.6926   2.7446
 8RD  H23  H  HCH2  0   0.271   4.3512   0.2328   3.2139
 8RD  H24  H  HCH2  0   0.207   3.4043   2.1989   2.1106
 8RD  H25  H  HCH2  0   0.246   4.6928   2.7196   3.2093
 8RD  H26  H  HCH2  0   0.249   5.5717   2.6846  -0.7367
 8RD  H27  H  HCH2  0   0.197   3.9391   2.1772  -0.2788
 8RD  H28  H  HCH2  0   0.280   5.2307   0.2223  -0.8694
 8RD  H29  H  HCH2  0   0.251   6.5418   0.6513   0.2238
 8RD  H30  H  HNH1  0   0.351  -6.7156   1.1315  -0.0775
 8RD  C03  C  CH2   0  -0.377  -6.8265  -0.8247  -0.6309
 8RD  C27  C  CH3   0  -0.524   5.5923  -3.5432  -2.7309
 8RD  N02  N  NH1   0  -0.591  -7.4337   0.4357  -0.2374

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
 8RD  O31  C30  double    1.226  0.020  1.226
 8RD  C22  C21  single    1.520  0.020  1.520
 8RD  C22  C23  single    1.492  0.020  1.492
 8RD  C21  O20  single    1.418  0.020  1.418
 8RD  C33  C34  single    1.518  0.020  1.518
 8RD  C33  N32  single    1.454  0.020  1.454
 8RD  C30  C29  single    1.486  0.020  1.486
 8RD  C30  N32  single    1.348  0.020  1.348
 8RD  C23  C29  aromatic  1.408  0.020  1.408
 8RD  C23  C24  aromatic  1.381  0.020  1.381
 8RD  C34  O35  single    1.410  0.020  1.410
 8RD  O20  C19  single    1.339  0.020  1.339
 8RD  C29  N28  aromatic  1.321  0.020  1.321
 8RD  C18  C19  aromatic  1.391  0.020  1.391
 8RD  C18  C16  aromatic  1.384  0.020  1.384
 8RD  N32  C37  single    1.454  0.020  1.454
 8RD  F17  C16  single    1.341  0.020  1.341
 8RD  C09  C08  aromatic  1.356  0.020  1.356
 8RD  C09  C10  aromatic  1.434  0.020  1.434
 8RD  C19  C13  aromatic  1.405  0.020  1.405
 8RD  C08  C07  aromatic  1.415  0.020  1.415
 8RD  C16  C15  aromatic  1.377  0.020  1.377
 8RD  C24  C25  single    1.485  0.020  1.485
 8RD  C24  N26  aromatic  1.351  0.020  1.351
 8RD  C13  C10  single    1.476  0.020  1.476
 8RD  C13  C14  aromatic  1.388  0.020  1.388
 8RD  N28  N26  aromatic  1.326  0.020  1.326
 8RD  C15  C14  aromatic  1.389  0.020  1.389
 8RD  O35  C36  single    1.407  0.020  1.407
 8RD  C10  C11  aromatic  1.356  0.020  1.356
 8RD  N26  C27  single    1.444  0.020  1.444
 8RD  C37  C36  single    1.521  0.020  1.521
 8RD  C07  N06  aromatic  1.315  0.020  1.315
 8RD  C07  N12  aromatic  1.374  0.020  1.374
 8RD  N06  N05  aromatic  1.345  0.020  1.345
 8RD  C11  N12  aromatic  1.369  0.020  1.369
 8RD  N12  C04  aromatic  1.366  0.020  1.366
 8RD  N05  C04  aromatic  1.305  0.020  1.305
 8RD  C04  C03  single    1.486  0.020  1.486
 8RD  C01  N02  single    1.451  0.020  1.451
 8RD  C03  N02  single    1.453  0.020  1.453
 8RD  C11  H1   single    0.930  0.020  1.080
 8RD  C15  H2   single    0.930  0.020  1.080
 8RD  C14  H3   single    0.930  0.020  1.080
 8RD  C18  H4   single    0.930  0.020  1.080
 8RD  C21  H5   single    0.970  0.020  1.090
 8RD  C21  H6   single    0.970  0.020  1.090
 8RD  C22  H7   single    0.970  0.020  1.090
 8RD  C22  H8   single    0.970  0.020  1.090
 8RD  C01  H9   single    0.970  0.020  1.090
 8RD  C01  H10  single    0.970  0.020  1.090
 8RD  C01  H11  single    0.970  0.020  1.090
 8RD  C03  H12  single    0.970  0.020  1.090
 8RD  C03  H13  single    0.970  0.020  1.090
 8RD  C08  H14  single    0.930  0.020  1.080
 8RD  C09  H15  single    0.930  0.020  1.080
 8RD  C25  H16  single    0.970  0.020  1.090
 8RD  C25  H17  single    0.970  0.020  1.090
 8RD  C25  H18  single    0.970  0.020  1.090
 8RD  C27  H19  single    0.970  0.020  1.090
 8RD  C27  H20  single    0.970  0.020  1.090
 8RD  C27  H21  single    0.970  0.020  1.090
 8RD  C33  H22  single    0.970  0.020  1.090
 8RD  C33  H23  single    0.970  0.020  1.090
 8RD  C34  H24  single    0.970  0.020  1.090
 8RD  C34  H25  single    0.970  0.020  1.090
 8RD  C36  H26  single    0.970  0.020  1.090
 8RD  C36  H27  single    0.970  0.020  1.090
 8RD  C37  H28  single    0.970  0.020  1.090
 8RD  C37  H29  single    0.970  0.020  1.090
 8RD  N02  H30  single    0.890  0.020  1.040

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
 8RD  C09  C10  C13  121.10  3.000
 8RD  C13  C10  C11  119.78  3.000
 8RD  C09  C10  C11  119.08  3.000
 8RD  H1   C11  N12  117.27  3.000
 8RD  H1   C11  C10  123.49  3.000
 8RD  N12  C11  C10  119.23  3.000
 8RD  F17  C16  C18  117.87  3.000
 8RD  F17  C16  C15  119.11  3.000
 8RD  C18  C16  C15  123.03  3.000
 8RD  H2   C15  C14  121.32  3.000
 8RD  H2   C15  C16  121.20  3.000
 8RD  C14  C15  C16  117.48  3.000
 8RD  H3   C14  C13  119.10  3.000
 8RD  H3   C14  C15  118.91  3.000
 8RD  C13  C14  C15  121.98  3.000
 8RD  C19  C13  C14  118.72  3.000
 8RD  C14  C13  C10  120.69  3.000
 8RD  C19  C13  C10  120.60  3.000
 8RD  H4   C18  C19  122.26  3.000
 8RD  H4   C18  C16  119.20  3.000
 8RD  C19  C18  C16  118.53  3.000
 8RD  O20  C19  C18  123.65  3.000
 8RD  C18  C19  C13  120.26  3.000
 8RD  O20  C19  C13  116.08  3.000
 8RD  H6   C21  H5   107.62  3.000
 8RD  H6   C21  O20  110.77  3.000
 8RD  H5   C21  O20  109.87  3.000
 8RD  H6   C21  C22  110.21  3.000
 8RD  H5   C21  C22  110.46  3.000
 8RD  O20  C21  C22  107.93  3.000
 8RD  H8   C22  H7   107.05  3.000
 8RD  H8   C22  C23  110.37  3.000
 8RD  H7   C22  C23  110.28  3.000
 8RD  H8   C22  C21  109.36  3.000
 8RD  H7   C22  C21  109.36  3.000
 8RD  C23  C22  C21  110.36  3.000
 8RD  H11  C01  H10  107.67  3.000
 8RD  H11  C01  H9   108.02  3.000
 8RD  H10  C01  H9   107.51  3.000
 8RD  H11  C01  N02  109.54  3.000
 8RD  H10  C01  N02  109.83  3.000
 8RD  H9   C01  N02  114.06  3.000
 8RD  N12  C04  N05  108.56  3.000
 8RD  N05  C04  C03  126.97  3.000
 8RD  N12  C04  C03  124.47  3.000
 8RD  N12  C07  N06  109.41  3.000
 8RD  N12  C07  C08  118.60  3.000
 8RD  N06  C07  C08  131.99  3.000
 8RD  H14  C08  C09  122.05  3.000
 8RD  H14  C08  C07  119.35  3.000
 8RD  C09  C08  C07  118.60  3.000
 8RD  H15  C09  C08  119.56  3.000
 8RD  H15  C09  C10  119.01  3.000
 8RD  C08  C09  C10  121.41  3.000
 8RD  C29  C23  C24  103.94  3.000
 8RD  C24  C23  C22  128.46  3.000
 8RD  C29  C23  C22  127.53  3.000
 8RD  N26  C24  C25  122.41  3.000
 8RD  N26  C24  C23  106.35  3.000
 8RD  C25  C24  C23  131.24  3.000
 8RD  H18  C25  H17  107.62  3.000
 8RD  H18  C25  H16  107.61  3.000
 8RD  H17  C25  H16  107.55  3.000
 8RD  H18  C25  C24  110.49  3.000
 8RD  H17  C25  C24  111.68  3.000
 8RD  H16  C25  C24  111.71  3.000
 8RD  N28  C29  C30  121.98  3.000
 8RD  N28  C29  C23  111.61  3.000
 8RD  C30  C29  C23  126.21  3.000
 8RD  O31  C30  N32  123.07  3.000
 8RD  N32  C30  C29  118.06  3.000
 8RD  O31  C30  C29  118.88  3.000
 8RD  H23  C33  H22  107.99  3.000
 8RD  H23  C33  N32  110.07  3.000
 8RD  H22  C33  N32  108.67  3.000
 8RD  H23  C33  C34  110.09  3.000
 8RD  H22  C33  C34  109.92  3.000
 8RD  N32  C33  C34  110.06  3.000
 8RD  H25  C34  H24  107.95  3.000
 8RD  H25  C34  O35  107.47  3.000
 8RD  H24  C34  O35  110.59  3.000
 8RD  H25  C34  C33  109.87  3.000
 8RD  H24  C34  C33  109.50  3.000
 8RD  O35  C34  C33  111.39  3.000
 8RD  H27  C36  H26  107.71  3.000
 8RD  H27  C36  O35  110.55  3.000
 8RD  H26  C36  O35  107.64  3.000
 8RD  H27  C36  C37  109.03  3.000
 8RD  H26  C36  C37  109.57  3.000
 8RD  O35  C36  C37  112.23  3.000
 8RD  H29  C37  H28  107.70  3.000
 8RD  H29  C37  N32  109.37  3.000
 8RD  H28  C37  N32  111.07  3.000
 8RD  H29  C37  C36  110.33  3.000
 8RD  H28  C37  C36  108.83  3.000
 8RD  N32  C37  C36  109.52  3.000
 8RD  N06  N05  C04  109.78  3.000
 8RD  N05  N06  C07  107.19  3.000
 8RD  C07  N12  C04  105.06  3.000
 8RD  C04  N12  C11  131.86  3.000
 8RD  C07  N12  C11  123.07  3.000
 8RD  N28  N26  C27  120.42  3.000
 8RD  C27  N26  C24  126.66  3.000
 8RD  N28  N26  C24  112.88  3.000
 8RD  N26  N28  C29  105.19  3.000
 8RD  C37  N32  C33  112.77  3.000
 8RD  C37  N32  C30  126.02  3.000
 8RD  C33  N32  C30  120.72  3.000
 8RD  C21  O20  C19  119.62  3.000
 8RD  C36  O35  C34  111.28  3.000
 8RD  H13  C03  H12  106.27  3.000
 8RD  H13  C03  N02  108.57  3.000
 8RD  H12  C03  N02  113.35  3.000
 8RD  H13  C03  C04  106.99  3.000
 8RD  H12  C03  C04  109.43  3.000
 8RD  N02  C03  C04  111.89  3.000
 8RD  H21  C27  H20  108.89  3.000
 8RD  H21  C27  H19  108.88  3.000
 8RD  H20  C27  H19  109.13  3.000
 8RD  H21  C27  N26  110.28  3.000
 8RD  H20  C27  N26  108.58  3.000
 8RD  H19  C27  N26  111.05  3.000
 8RD  H30  N02  C03  110.03  3.000
 8RD  H30  N02  C01  108.58  3.000
 8RD  C03  N02  C01  111.66  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
 8RD  CONST_01  C07  C08  C09  C10     0.00   0.0  0
 8RD  CONST_02  C18  C19  C13  C10   180.00   0.0  0
 8RD  CONST_03  C15  C14  C13  C10   180.00   0.0  0
 8RD  CONST_04  C07  N12  C11  C10     0.00   0.0  0
 8RD  CONST_05  C04  N12  C11  C10   180.00   0.0  0
 8RD  CONST_06  C08  C09  C10  C11     0.00   0.0  0
 8RD  CONST_09  C08  C07  N12  C11     0.00   0.0  0
 8RD  CONST_10  N06  C07  N12  C11   180.00   0.0  0
 8RD  CONST_11  N05  C04  N12  C11   180.00   0.0  0
 8RD  CONST_12  C13  C19  C18  C16     0.00   0.0  0
 8RD  CONST_13  C13  C14  C15  C16     0.00   0.0  0
 8RD  CONST_14  C19  C18  C16  C15     0.00   0.0  0
 8RD  CONST_15  C19  C13  C14  C15     0.00   0.0  0
 8RD  CONST_16  C18  C19  C13  C14     0.00   0.0  0
 8RD  CONST_18  C18  C16  C15  C14     0.00   0.0  0
 8RD  CONST_19  C08  C09  C10  C13   180.00   0.0  0
 8RD  CONST_20  N12  C11  C10  C13   180.00   0.0  0
 8RD  CONST_22  C08  C07  N12  C04   180.00   0.0  0
 8RD  CONST_23  N06  C07  N12  C04     0.00   0.0  0
 8RD  CONST_24  C07  N06  N05  C04     0.00   0.0  0
 8RD  CONST_25  N05  C04  N12  C07     0.00   0.0  0
 8RD  CONST_26  N05  N06  C07  C08   180.00   0.0  0
 8RD  CONST_27  N06  C07  C08  C09   180.00   0.0  0
 8RD  CONST_28  N12  C07  C08  C09     0.00   0.0  0
 8RD  CONST_29  N12  C11  C10  C09     0.00   0.0  0
 8RD  CONST_30  N26  N28  C29  C23     0.00   0.0  0
 8RD  CONST_31  N28  N26  C24  C23     0.00   0.0  0
 8RD  CONST_32  N28  C29  C23  C24     0.00   0.0  0
 8RD  CONST_33  C29  N28  N26  C24     0.00   0.0  0
 8RD  CONST_34  N26  C24  C23  C29     0.00   0.0  0
 8RD  CONST_35  N12  C07  N06  N05     0.00   0.0  0
 8RD  CONST_36  N12  C04  N05  N06     0.00   0.0  0
 8RD  CONST_37  O20  C19  C13  C10     0.00   0.0  0
 8RD  CONST_38  C03  C04  N12  C11     0.00   0.0  0
 8RD  CONST_39  O20  C19  C18  C16   180.00   0.0  0
 8RD  CONST_40  O20  C19  C13  C14   180.00   0.0  0
 8RD  CONST_41  F17  C16  C15  C14   180.00   0.0  0
 8RD  CONST_42  F17  C16  C18  C19   180.00   0.0  0
 8RD  CONST_43  N28  C29  C23  C22   180.00   0.0  0
 8RD  CONST_44  N26  C24  C23  C22   180.00   0.0  0
 8RD  CONST_45  C07  N12  C04  C03   180.00   0.0  0
 8RD  CONST_46  N06  N05  C04  C03   180.00   0.0  0
 8RD  CONST_47  C27  N26  C24  C23   180.00   0.0  0
 8RD  CONST_48  C30  C29  C23  C24   180.00   0.0  0
 8RD  CONST_49  C29  C23  C24  C25   180.00   0.0  0
 8RD  CONST_50  N28  N26  C24  C25   180.00   0.0  0
 8RD  CONST_51  C29  N28  N26  C27   180.00   0.0  0
 8RD  CONST_52  N26  N28  C29  C30   180.00   0.0  0
 8RD  CONST_53  C33  N32  C30  C29   180.00   0.0  0
 8RD  CONST_54  C37  N32  C30  C29     0.00   0.0  0
 8RD  CONST_55  H14  C08  C09  C10   180.00   0.0  0
 8RD  CONST_56  H3   C14  C13  C10     0.00   0.0  0
 8RD  CONST_57  H15  C09  C10  C11   180.00   0.0  0
 8RD  CONST_58  H4   C18  C16  C15   180.00   0.0  0
 8RD  CONST_59  H1   C11  C10  C13     0.00   0.0  0
 8RD  CONST_60  H2   C15  C14  C13   180.00   0.0  0
 8RD  CONST_61  O31  C30  N32  C33     0.00   0.0  0
 8RD  CONST_62  O31  C30  N32  C37   180.00   0.0  0
 8RD  Var_01    C36  C37  N32  C33   -52.65  30.0  1
 8RD  Var_02    C37  N32  C33  C34    53.38  30.0  1
 8RD  Var_03    C37  C36  O35  C34   -58.32  30.0  1
 8RD  Var_04    O35  C34  C33  N32   -55.31  30.0  1
 8RD  Var_05    O35  C36  C37  N32    54.65  30.0  1
 8RD  Var_06    N32  C30  C29  C23  -131.87  30.0  2
 8RD  Var_07    H24  C34  O35  C36   -63.71  30.0  1
 8RD  Var_08    C29  C23  C22  C21    68.85  30.0  2
 8RD  Var_09    N12  C04  C03  N02   -76.42  30.0  2
 8RD  Var_10    H16  C25  C24  C23   120.85  30.0  2
 8RD  Var_11    H19  C27  N26  C24    75.75  30.0  2
 8RD  Var_12    C22  C21  O20  C19   174.74  30.0  2
 8RD  Var_13    C04  C03  N02  C01  -178.23  30.0  1
 8RD  Var_14    O20  C21  C22  C23  -176.44  30.0  3
 8RD  Var_15    H9   C01  N02  C03   -55.31  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
 8RD  plan-1  C22  0.020
 8RD  plan-1  C23  0.020
 8RD  plan-1  C24  0.020
 8RD  plan-1  C25  0.020
 8RD  plan-1  C29  0.020
 8RD  plan-1  C30  0.020
 8RD  plan-1  N26  0.020
 8RD  plan-1  N28  0.020
 8RD  plan-1  C27  0.020
 8RD  plan-2  C10  0.020
 8RD  plan-2  C16  0.020
 8RD  plan-2  C15  0.020
 8RD  plan-2  C14  0.020
 8RD  plan-2  C13  0.020
 8RD  plan-2  C18  0.020
 8RD  plan-2  C19  0.020
 8RD  plan-2  F17  0.020
 8RD  plan-2  O20  0.020
 8RD  plan-2  H2   0.020
 8RD  plan-2  H3   0.020
 8RD  plan-2  H4   0.020
 8RD  plan-3  C10  0.020
 8RD  plan-3  C11  0.020
 8RD  plan-3  C13  0.020
 8RD  plan-3  C04  0.020
 8RD  plan-3  C07  0.020
 8RD  plan-3  C08  0.020
 8RD  plan-3  C09  0.020
 8RD  plan-3  N05  0.020
 8RD  plan-3  N06  0.020
 8RD  plan-3  N12  0.020
 8RD  plan-3  H1   0.020
 8RD  plan-3  H14  0.020
 8RD  plan-3  H15  0.020
 8RD  plan-3  C03  0.020
 8RD  plan-4  C29  0.020
 8RD  plan-4  C30  0.020
 8RD  plan-4  C33  0.020
 8RD  plan-4  C37  0.020
 8RD  plan-4  N32  0.020
 8RD  plan-4  O31  0.020

