# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 30 11:34:12 2022
#   Inital geometry file: a 169 line input string
#   Ligand name: 4-[(1~{R},5~{S})-3,8-diazabicyclo[3.2.1]octan-8-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2~{S})-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5~{H}-pyrido[3,4-d]pyrimidine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCC[C@H]1COc2nc3CN(CCc3c(n2)N4[C@@H]5CC[C@H]4CNC5)c6cccc7cccc(C)c67
#
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
 05F  05F  "4-[(1~{R},5~{S})-3,8-diazabicyclo[3.2.1]octan-8-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2~{S})-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5~{H}-pyrido[3,4-d]pyrimidine"  ligand  75  37  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_05F
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
 05F  C14  C  CR66  0  -0.055  -2.2137  -13.0048  10.2766
 05F  C10  C  CR6   0   0.246  -4.9301  -14.6999  12.9913
 05F  C12  C  C     0  -0.322  -4.3533  -14.2198  10.6593
 05F  C13  C  C     0  -0.512  -3.0712  -14.1612   9.8459
 05F  C02  C  CR6   0   0.053  -3.1017  -15.6877  14.4577
 05F  C03  C  CR16  0  -0.317  -2.7865  -16.2068  15.6934
 05F  C04  C  CR16  0  -0.240  -3.7459  -16.4277  16.6957
 05F  C05  C  CR16  0  -0.335  -5.0591  -16.1723  16.4346
 05F  C06  C  CR66  0   0.099  -5.4475  -15.6394  15.1841
 05F  C07  C  CR16  0  -0.325  -6.8233  -15.4457  14.9183
 05F  C08  C  CR16  0  -0.256  -7.2342  -14.9445  13.7184
 05F  C09  C  CR16  0  -0.314  -6.2792  -14.5480  12.7677
 05F  C15  C  CR66  0   0.203  -2.4447  -12.3829  11.4896
 05F  C16  C  C     0  -0.348  -3.4788  -12.8985  12.4484
 05F  C18  C  CR6   0   0.564  -0.9866  -10.7486  11.0130
 05F  C20  C  CH2   0  -0.176   0.5037   -8.9599  10.5539
 05F  C21  C  CH1   0  -0.076   0.9845   -7.7001  11.2457
 05F  C22  C  CH2   0  -0.482   1.6196   -7.9331  12.6341
 05F  C23  C  CH2   0  -0.448   0.7406   -7.1394  13.6029
 05F  C24  C  CH2   0  -0.266   0.1829   -6.0473  12.7073
 05F  C28  C  CR6   0   0.511  -1.2393  -12.3844   9.4583
 05F  C30  C  CR15  0  -0.174  -0.5431  -14.2760   8.0055
 05F  C31  C  CH2   0  -0.425   0.9946  -14.2417   8.0953
 05F  C32  C  CH2   0  -0.439   1.3715  -12.8174   7.6448
 05F  C33  C  CR15  0  -0.147   0.0152  -12.1586   7.3482
 05F  C34  C  CH2   0  -0.265  -0.4445  -12.4299   5.9183
 05F  C36  C  CH2   0  -0.268  -1.0251  -14.6639   6.6140
 05F  C37  C  CR66  0   0.072  -4.4657  -15.3265  14.1950
 05F  N11  N  NR6   0  -0.507  -3.9959  -14.1958  12.0645
 05F  N17  N  N     0  -0.489  -1.8322  -11.2634  11.8829
 05F  N25  N  NT    0  -0.424  -0.1063   -6.7584  11.4787
 05F  N27  N  N     0  -0.523  -0.6568  -11.2467   9.8389
 05F  N29  N  NR5   0  -0.474  -0.9135  -12.8720   8.2283
 05F  N35  N  NH1   0  -0.602  -0.3358  -13.8484   5.6332
 05F  O19  O  O2    0  -0.448  -0.4265   -9.6109  11.4098
 05F  H1   H  H     0   0.215  -5.0170  -13.3880  10.3769
 05F  H2   H  H     0   0.258  -4.8811  -15.1474  10.4375
 05F  H3   H  H     0   0.253  -3.3126  -14.0691   8.7833
 05F  H4   H  H     0   0.252  -2.5513  -15.1155   9.9657
 05F  H8   H  HCR6  0   0.248  -1.7582  -16.4833  15.8929
 05F  H9   H  HCR6  0   0.252  -3.4402  -16.8324  17.6518
 05F  H10  H  HCR6  0   0.251  -5.8240  -16.3805  17.1730
 05F  H11  H  HCR6  0   0.250  -7.5432  -15.7147  15.6817
 05F  H12  H  HCR6  0   0.254  -8.2873  -14.8108  13.5071
 05F  H13  H  HCR6  0   0.262  -6.6190  -14.0798  11.8527
 05F  H14  H  H     0   0.273  -3.0372  -12.9468  13.4463
 05F  H15  H  H     0   0.252  -4.2829  -12.1452  12.5085
 05F  H16  H  HCH2  0   0.232   0.0340   -8.7184   9.5958
 05F  H17  H  HCH2  0   0.227   1.3548   -9.6133  10.3409
 05F  H18  H  HCH1  0   0.220   1.7423   -7.2660  10.5728
 05F  H19  H  HCH2  0   0.243   1.6880   -8.9886  12.8975
 05F  H20  H  HCH2  0   0.236   2.6359   -7.5379  12.6402
 05F  H21  H  HCH2  0   0.226  -0.0721   -7.7580  13.9878
 05F  H22  H  HCH2  0   0.233   1.2948   -6.7465  14.4550
 05F  H23  H  HCH2  0   0.185   0.9359   -5.2528  12.5639
 05F  H24  H  HCH2  0   0.229  -0.7182   -5.5732  13.1039
 05F  H25  H  HCH3  0   0.231  -1.2622   -5.2675  10.5936
 05F  H26  H  HCH3  0   0.191   0.4291   -5.2584  10.0663
 05F  H27  H  HCH3  0   0.231  -0.6889   -6.5020   9.4847
 05F  H28  H  HCR5  0   0.273  -0.9799  -14.9371   8.7474
 05F  H29  H  HCH2  0   0.240   1.4488  -15.0155   7.4765
 05F  H30  H  HCH2  0   0.240   1.3045  -14.4216   9.1259
 05F  H31  H  HCH2  0   0.236   2.0212  -12.8124   6.7698
 05F  H32  H  HCH2  0   0.237   1.8833  -12.2753   8.4410
 05F  H33  H  HCR5  0   0.265  -0.0014  -11.0898   7.5460
 05F  H34  H  HCH2  0   0.234   0.1943  -11.8786   5.2244
 05F  H35  H  HCH2  0   0.204  -1.4666  -12.0363   5.8065
 05F  H36  H  HCH2  0   0.208  -2.1208  -14.5563   6.5874
 05F  H37  H  HCH2  0   0.234  -0.7958  -15.7158   6.4300
 05F  H39  H  HNH1  0   0.355  -0.6712  -14.0512   4.7017
 05F  C01  C  CH3   0  -0.725  -1.9854  -15.6336  13.4467
 05F  C26  C  CH3   0  -0.521  -0.4114   -5.9084  10.3572
 05F  H5   H  HCH3  0   0.243  -1.6451  -14.6229  13.2252
 05F  H6   H  HCH3  0   0.239  -1.1264  -16.1796  13.8367
 05F  H7   H  HCH3  0   0.245  -2.2691  -16.0892  12.5006

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
 05F  N35  C34  single    1.451  0.020  1.451
 05F  N35  C36  single    1.450  0.020  1.450
 05F  C34  C33  single    1.526  0.020  1.526
 05F  C36  C30  single    1.523  0.020  1.523
 05F  C33  C32  single    1.537  0.020  1.537
 05F  C33  N29  single    1.465  0.020  1.465
 05F  C32  C31  single    1.541  0.020  1.541
 05F  C30  N29  single    1.469  0.020  1.469
 05F  C30  C31  single    1.541  0.020  1.541
 05F  N29  C28  single    1.363  0.020  1.363
 05F  C28  N27  aromatic  1.334  0.020  1.334
 05F  C28  C14  aromatic  1.416  0.020  1.416
 05F  C13  C14  single    1.503  0.020  1.503
 05F  C13  C12  single    1.520  0.020  1.520
 05F  N27  C18  aromatic  1.317  0.020  1.317
 05F  C14  C15  aromatic  1.382  0.020  1.382
 05F  C20  C21  single    1.516  0.020  1.516
 05F  C20  O19  single    1.422  0.020  1.422
 05F  C12  N11  single    1.450  0.020  1.450
 05F  C26  N25  single    1.440  0.020  1.440
 05F  C18  O19  single    1.329  0.020  1.329
 05F  C18  N17  aromatic  1.318  0.020  1.318
 05F  C21  N25  single    1.460  0.020  1.460
 05F  C21  C22  single    1.544  0.020  1.544
 05F  C15  N17  aromatic  1.335  0.020  1.335
 05F  C15  C16  single    1.502  0.020  1.502
 05F  N25  C24  single    1.449  0.020  1.449
 05F  N11  C16  single    1.448  0.020  1.448
 05F  N11  C10  single    1.409  0.020  1.409
 05F  C22  C23  single    1.530  0.020  1.530
 05F  C24  C23  single    1.519  0.020  1.519
 05F  C09  C10  aromatic  1.376  0.020  1.376
 05F  C09  C08  aromatic  1.405  0.020  1.405
 05F  C10  C37  aromatic  1.434  0.020  1.434
 05F  C01  C02  single    1.507  0.020  1.507
 05F  C08  C07  aromatic  1.364  0.020  1.364
 05F  C37  C02  aromatic  1.435  0.020  1.435
 05F  C37  C06  aromatic  1.428  0.020  1.428
 05F  C02  C03  aromatic  1.377  0.020  1.377
 05F  C07  C06  aromatic  1.415  0.020  1.415
 05F  C06  C05  aromatic  1.414  0.020  1.414
 05F  C03  C04  aromatic  1.405  0.020  1.405
 05F  C05  C04  aromatic  1.363  0.020  1.363
 05F  C12  H1   single    0.970  0.020  1.090
 05F  C12  H2   single    0.970  0.020  1.090
 05F  C13  H3   single    0.970  0.020  1.090
 05F  C13  H4   single    0.970  0.020  1.090
 05F  C01  H5   single    0.970  0.020  1.090
 05F  C01  H6   single    0.970  0.020  1.090
 05F  C01  H7   single    0.970  0.020  1.090
 05F  C03  H8   single    0.930  0.020  1.080
 05F  C04  H9   single    0.930  0.020  1.080
 05F  C05  H10  single    0.930  0.020  1.080
 05F  C07  H11  single    0.930  0.020  1.080
 05F  C08  H12  single    0.930  0.020  1.080
 05F  C09  H13  single    0.930  0.020  1.080
 05F  C16  H14  single    0.970  0.020  1.090
 05F  C16  H15  single    0.970  0.020  1.090
 05F  C20  H16  single    0.970  0.020  1.090
 05F  C20  H17  single    0.970  0.020  1.090
 05F  C21  H18  single    0.970  0.020  1.090
 05F  C22  H19  single    0.970  0.020  1.090
 05F  C22  H20  single    0.970  0.020  1.090
 05F  C23  H21  single    0.970  0.020  1.090
 05F  C23  H22  single    0.970  0.020  1.090
 05F  C24  H23  single    0.970  0.020  1.090
 05F  C24  H24  single    0.970  0.020  1.090
 05F  C26  H25  single    0.970  0.020  1.090
 05F  C26  H26  single    0.970  0.020  1.090
 05F  C26  H27  single    0.970  0.020  1.090
 05F  C30  H28  single    0.970  0.020  1.090
 05F  C31  H29  single    0.970  0.020  1.090
 05F  C31  H30  single    0.970  0.020  1.090
 05F  C32  H31  single    0.970  0.020  1.090
 05F  C32  H32  single    0.970  0.020  1.090
 05F  C33  H33  single    0.970  0.020  1.090
 05F  C34  H34  single    0.970  0.020  1.090
 05F  C34  H35  single    0.970  0.020  1.090
 05F  C36  H36  single    0.970  0.020  1.090
 05F  C36  H37  single    0.970  0.020  1.090
 05F  N35  H39  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
 05F  C28  C14  C15  115.16  3.000
 05F  C15  C14  C13  120.15  3.000
 05F  C28  C14  C13  124.35  3.000
 05F  N11  C10  C37  119.58  3.000
 05F  C37  C10  C09  120.13  3.000
 05F  N11  C10  C09  120.24  3.000
 05F  H2   C12  H1   107.38  3.000
 05F  H2   C12  N11  109.31  3.000
 05F  H1   C12  N11  112.62  3.000
 05F  H2   C12  C13  109.41  3.000
 05F  H1   C12  C13  110.01  3.000
 05F  N11  C12  C13  108.07  3.000
 05F  H4   C13  H3   106.55  3.000
 05F  H4   C13  C12  108.00  3.000
 05F  H3   C13  C12  109.70  3.000
 05F  H4   C13  C14  111.66  3.000
 05F  H3   C13  C14  109.86  3.000
 05F  C12  C13  C14  110.96  3.000
 05F  C37  C02  C03  118.47  3.000
 05F  C03  C02  C01  116.50  3.000
 05F  C37  C02  C01  124.90  3.000
 05F  H8   C03  C04  118.47  3.000
 05F  H8   C03  C02  118.60  3.000
 05F  C04  C03  C02  122.91  3.000
 05F  H9   C04  C05  120.76  3.000
 05F  H9   C04  C03  119.74  3.000
 05F  C05  C04  C03  119.46  3.000
 05F  H10  C05  C06  118.78  3.000
 05F  H10  C05  C04  120.90  3.000
 05F  C06  C05  C04  120.31  3.000
 05F  C37  C06  C07  120.56  3.000
 05F  C07  C06  C05  119.01  3.000
 05F  C37  C06  C05  120.42  3.000
 05F  H11  C07  C08  120.74  3.000
 05F  H11  C07  C06  118.68  3.000
 05F  C08  C07  C06  120.57  3.000
 05F  H12  C08  C09  119.64  3.000
 05F  H12  C08  C07  120.69  3.000
 05F  C09  C08  C07  119.63  3.000
 05F  H13  C09  C08  118.73  3.000
 05F  H13  C09  C10  119.53  3.000
 05F  C08  C09  C10  121.71  3.000
 05F  N17  C15  C16  114.56  3.000
 05F  C16  C15  C14  121.39  3.000
 05F  N17  C15  C14  123.98  3.000
 05F  H15  C16  H14  105.96  3.000
 05F  H15  C16  N11  111.46  3.000
 05F  H14  C16  N11  110.30  3.000
 05F  H15  C16  C15  107.59  3.000
 05F  H14  C16  C15  108.67  3.000
 05F  N11  C16  C15  112.59  3.000
 05F  O19  C18  N27  118.97  3.000
 05F  O19  C18  N17  114.07  3.000
 05F  N27  C18  N17  126.96  3.000
 05F  H17  C20  H16  107.18  3.000
 05F  H17  C20  O19  110.65  3.000
 05F  H16  C20  O19  110.32  3.000
 05F  H17  C20  C21  109.79  3.000
 05F  H16  C20  C21  110.64  3.000
 05F  O19  C20  C21  108.26  3.000
 05F  H18  C21  N25  110.92  3.000
 05F  H18  C21  C22  108.99  3.000
 05F  N25  C21  C22  105.13  3.000
 05F  H18  C21  C20  105.47  3.000
 05F  C22  C21  C20  114.55  3.000
 05F  N25  C21  C20  111.84  3.000
 05F  H20  C22  H19  106.92  3.000
 05F  H20  C22  C23  110.11  3.000
 05F  H19  C22  C23  112.67  3.000
 05F  H20  C22  C21  109.49  3.000
 05F  H19  C22  C21  112.90  3.000
 05F  C23  C22  C21  104.76  3.000
 05F  H22  C23  H21  107.90  3.000
 05F  H22  C23  C24  112.87  3.000
 05F  H21  C23  C24  110.00  3.000
 05F  H22  C23  C22  112.95  3.000
 05F  H21  C23  C22  110.92  3.000
 05F  C24  C23  C22  102.16  3.000
 05F  H24  C24  H23  107.30  3.000
 05F  H24  C24  N25  110.86  3.000
 05F  H23  C24  N25  112.29  3.000
 05F  H24  C24  C23  113.63  3.000
 05F  H23  C24  C23  110.10  3.000
 05F  N25  C24  C23  102.74  3.000
 05F  N29  C28  N27  117.29  3.000
 05F  N27  C28  C14  120.63  3.000
 05F  N29  C28  C14  121.98  3.000
 05F  H28  C30  N29  112.15  3.000
 05F  H28  C30  C36  109.99  3.000
 05F  N29  C30  C36  107.59  3.000
 05F  H28  C30  C31  112.04  3.000
 05F  N29  C30  C31  102.80  3.000
 05F  C36  C30  C31  112.02  3.000
 05F  H30  C31  H29  107.51  3.000
 05F  H30  C31  C32  111.05  3.000
 05F  H29  C31  C32  112.85  3.000
 05F  H30  C31  C30  109.56  3.000
 05F  H29  C31  C30  111.53  3.000
 05F  C32  C31  C30  104.34  3.000
 05F  H32  C32  H31  107.70  3.000
 05F  H32  C32  C33  110.00  3.000
 05F  H31  C32  C33  111.67  3.000
 05F  H32  C32  C31  111.14  3.000
 05F  H31  C32  C31  112.63  3.000
 05F  C33  C32  C31  103.70  3.000
 05F  H33  C33  N29  111.09  3.000
 05F  H33  C33  C34  109.92  3.000
 05F  N29  C33  C34  106.58  3.000
 05F  H33  C33  C32  113.57  3.000
 05F  N29  C33  C32  103.58  3.000
 05F  C34  C33  C32  111.74  3.000
 05F  H35  C34  H34  107.33  3.000
 05F  H35  C34  N35  113.52  3.000
 05F  H34  C34  N35  108.95  3.000
 05F  H35  C34  C33  108.13  3.000
 05F  H34  C34  C33  109.22  3.000
 05F  N35  C34  C33  109.59  3.000
 05F  H37  C36  H36  107.39  3.000
 05F  H37  C36  N35  109.14  3.000
 05F  H36  C36  N35  113.69  3.000
 05F  H37  C36  C30  109.44  3.000
 05F  H36  C36  C30  108.19  3.000
 05F  N35  C36  C30  108.92  3.000
 05F  C06  C37  C02  118.12  3.000
 05F  C06  C37  C10  117.02  3.000
 05F  C02  C37  C10  124.84  3.000
 05F  C16  N11  C12  111.08  3.000
 05F  C16  N11  C10  112.50  3.000
 05F  C12  N11  C10  117.91  3.000
 05F  C18  N17  C15  115.30  3.000
 05F  C26  N25  C24  114.40  3.000
 05F  C24  N25  C21  107.63  3.000
 05F  C26  N25  C21  114.51  3.000
 05F  C28  N27  C18  117.88  3.000
 05F  C33  N29  C30  102.38  3.000
 05F  C30  N29  C28  122.63  3.000
 05F  C33  N29  C28  121.30  3.000
 05F  H39  N35  C36  110.66  3.000
 05F  H39  N35  C34  110.64  3.000
 05F  C36  N35  C34  112.41  3.000
 05F  C20  O19  C18  119.21  3.000
 05F  H7   C01  H6   107.88  3.000
 05F  H7   C01  H5   107.06  3.000
 05F  H6   C01  H5   106.94  3.000
 05F  H7   C01  C02  112.04  3.000
 05F  H6   C01  C02  109.01  3.000
 05F  H5   C01  C02  113.65  3.000
 05F  H27  C26  H26  107.69  3.000
 05F  H27  C26  H25  107.13  3.000
 05F  H26  C26  H25  107.79  3.000
 05F  H27  C26  N25  110.83  3.000
 05F  H26  C26  N25  113.10  3.000
 05F  H25  C26  N25  110.07  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
 05F  CONST_01  C18  N27  C28  C14     0.00   0.0  0
 05F  CONST_02  C18  N17  C15  C14     0.00   0.0  0
 05F  CONST_03  C15  C16  N11  C10   180.00   0.0  0
 05F  CONST_04  C07  C08  C09  C10     0.00   0.0  0
 05F  CONST_05  C03  C02  C37  C10   180.00   0.0  0
 05F  CONST_06  C07  C06  C37  C10     0.00   0.0  0
 05F  CONST_07  C05  C06  C37  C10   180.00   0.0  0
 05F  CONST_08  C09  C10  C37  C02   180.00   0.0  0
 05F  CONST_09  C07  C06  C37  C02   180.00   0.0  0
 05F  CONST_10  C05  C06  C37  C02     0.00   0.0  0
 05F  CONST_11  C05  C04  C03  C02     0.00   0.0  0
 05F  CONST_12  C06  C37  C02  C03     0.00   0.0  0
 05F  CONST_13  C06  C05  C04  C03     0.00   0.0  0
 05F  CONST_14  C37  C02  C03  C04     0.00   0.0  0
 05F  CONST_15  C37  C06  C05  C04     0.00   0.0  0
 05F  CONST_16  C07  C06  C05  C04   180.00   0.0  0
 05F  CONST_17  C08  C07  C06  C05   180.00   0.0  0
 05F  CONST_18  C09  C10  C37  C06     0.00   0.0  0
 05F  CONST_19  C09  C08  C07  C06     0.00   0.0  0
 05F  CONST_20  C37  C10  C09  C08     0.00   0.0  0
 05F  CONST_21  C37  C06  C07  C08     0.00   0.0  0
 05F  CONST_22  N27  C28  C14  C15     0.00   0.0  0
 05F  CONST_23  N27  C18  N17  C15     0.00   0.0  0
 05F  CONST_24  N17  C18  N27  C28     0.00   0.0  0
 05F  CONST_25  N17  C15  C14  C28     0.00   0.0  0
 05F  CONST_26  N29  C28  C14  C13     0.00   0.0  0
 05F  CONST_27  N11  C10  C37  C02     0.00   0.0  0
 05F  CONST_28  N11  C10  C37  C06   180.00   0.0  0
 05F  CONST_29  N11  C10  C09  C08   180.00   0.0  0
 05F  CONST_30  N29  C28  C14  C15   180.00   0.0  0
 05F  CONST_31  N29  C28  N27  C18   180.00   0.0  0
 05F  CONST_32  C01  C02  C37  C10     0.00   0.0  0
 05F  CONST_33  C06  C37  C02  C01   180.00   0.0  0
 05F  CONST_34  C04  C03  C02  C01   180.00   0.0  0
 05F  CONST_35  O19  C18  N17  C15   180.00   0.0  0
 05F  CONST_36  O19  C18  N27  C28   180.00   0.0  0
 05F  CONST_37  H12  C08  C09  C10   180.00   0.0  0
 05F  CONST_38  H9   C04  C03  C02   180.00   0.0  0
 05F  CONST_39  H10  C05  C04  C03   180.00   0.0  0
 05F  CONST_40  H11  C07  C06  C05     0.00   0.0  0
 05F  CONST_41  H8   C03  C04  C05   180.00   0.0  0
 05F  CONST_42  H12  C08  C07  C06   180.00   0.0  0
 05F  CONST_43  H9   C04  C05  C06   180.00   0.0  0
 05F  CONST_44  H13  C09  C08  C07   180.00   0.0  0
 05F  CONST_45  H10  C05  C06  C07     0.00   0.0  0
 05F  CONST_46  H11  C07  C08  C09   180.00   0.0  0
 05F  CONST_47  H13  C09  C10  C37   180.00   0.0  0
 05F  CONST_48  H8   C03  C02  C37   180.00   0.0  0
 05F  CONST_49  H11  C07  C06  C37   180.00   0.0  0
 05F  CONST_50  H10  C05  C06  C37   180.00   0.0  0
 05F  CONST_51  H13  C09  C10  N11     0.00   0.0  0
 05F  Var_01    C33  N29  C28  C14   174.91  30.0  1
 05F  Var_02    C30  N29  C28  C14   -51.66  30.0  1
 05F  Var_03    N11  C12  C13  C14   -52.37  30.0  1
 05F  Var_04    N11  C16  C15  C14    10.10  30.0  1
 05F  Var_05    C13  C12  N11  C10  -158.20  30.0  1
 05F  Var_06    C28  C14  C13  C12  -156.18  30.0  1
 05F  Var_07    C15  C14  C13  C12    16.81  30.0  1
 05F  Var_08    C15  C16  N11  C12   -47.54  30.0  1
 05F  Var_09    C09  C10  N11  C12   -33.99  30.0  2
 05F  Var_10    C37  C10  N11  C12   148.43  30.0  2
 05F  Var_11    C16  N11  C12  C13    69.86  30.0  1
 05F  Var_12    C16  N11  C10  C09    97.31  30.0  2
 05F  Var_13    C37  C10  N11  C16   -80.28  30.0  2
 05F  Var_14    C23  C24  N25  C21   -40.11  30.0  1
 05F  Var_15    C24  C23  C22  C21   -26.86  30.0  1
 05F  Var_16    N25  C24  C23  C22    40.66  30.0  1
 05F  Var_17    C34  N35  C36  C30   -52.82  30.0  1
 05F  Var_18    N27  C28  N29  C30   132.04  30.0  2
 05F  Var_19    C33  C32  C31  C30     0.46  30.0  3
 05F  Var_20    C36  N35  C34  C33    53.47  30.0  1
 05F  Var_21    N27  C28  N29  C33    -1.38  30.0  2
 05F  Var_22    N17  C15  C16  N11  -172.78  30.0  1
 05F  Var_23    C26  N25  C24  C23  -168.57  30.0  1
 05F  Var_24    H1   C12  C13  C14    70.96  30.0  1
 05F  Var_25    H2   C12  C13  C14  -171.30  30.0  1
 05F  Var_26    H14  C16  C15  C14   132.60  30.0  1
 05F  Var_27    H15  C16  C15  C14  -113.09  30.0  1
 05F  Var_28    H1   C12  N11  C10    80.07  30.0  1
 05F  Var_29    H2   C12  N11  C10   -39.21  30.0  1
 05F  Var_30    H14  C16  N11  C10    56.25  30.0  1
 05F  Var_31    H15  C16  N11  C10   -61.17  30.0  1
 05F  Var_32    H14  C16  N11  C12  -169.11  30.0  1
 05F  Var_33    H15  C16  N11  C12    73.47  30.0  1
 05F  Var_34    H3   C13  C14  C15   138.29  30.0  1
 05F  Var_35    H4   C13  C14  C15  -103.72  30.0  1
 05F  Var_36    H1   C12  N11  C16   -51.87  30.0  1
 05F  Var_37    H2   C12  N11  C16  -171.14  30.0  1
 05F  Var_38    H23  C24  N25  C21    78.16  30.0  1
 05F  Var_39    H24  C24  N25  C21  -161.83  30.0  1
 05F  Var_40    H21  C23  C22  C21    90.34  30.0  1
 05F  Var_41    H22  C23  C22  C21  -148.39  30.0  1
 05F  Var_42    H23  C24  C23  C22   -79.13  30.0  1
 05F  Var_43    H24  C24  C23  C22   160.49  30.0  1
 05F  Var_44    H19  C22  C23  C24  -149.95  30.0  1
 05F  Var_45    H20  C22  C23  C24    90.78  30.0  1
 05F  Var_46    H3   C13  C14  C28   -34.71  30.0  1
 05F  Var_47    H4   C13  C14  C28    83.28  30.0  1
 05F  Var_48    H39  N35  C36  C30  -177.08  30.0  1
 05F  Var_49    H31  C32  C31  C30  -120.43  30.0  3
 05F  Var_50    H32  C32  C31  C30   118.60  30.0  3
 05F  Var_51    H39  N35  C34  C33   177.74  30.0  1
 05F  Var_52    H29  C31  C32  C33   121.71  30.0  3
 05F  Var_53    H30  C31  C32  C33  -117.49  30.0  3
 05F  Var_54    H36  C36  N35  C34    67.90  30.0  1
 05F  Var_55    H37  C36  N35  C34  -172.25  30.0  1
 05F  Var_56    H34  C34  N35  C36   172.92  30.0  1
 05F  Var_57    H35  C34  N35  C36   -67.54  30.0  1
 05F  Var_58    H3   C13  C12  N11  -173.94  30.0  1
 05F  Var_59    H4   C13  C12  N11    70.31  30.0  1
 05F  Var_60    H14  C16  C15  N17   -50.29  30.0  1
 05F  Var_61    H15  C16  C15  N17    64.02  30.0  1
 05F  Var_62    H21  C23  C24  N25   -77.19  30.0  1
 05F  Var_63    H22  C23  C24  N25   162.25  30.0  1
 05F  Var_64    C21  C20  O19  C18  -179.92  30.0  1
 05F  Var_65    N27  C18  O19  C20     0.44  30.0  1
 05F  Var_66    N17  C18  O19  C20  -179.95  30.0  1
 05F  Var_67    H5   C01  C02  C03  -110.11  30.0  2
 05F  Var_68    H6   C01  C02  C03     9.05  30.0  2
 05F  Var_69    H7   C01  C02  C03   128.37  30.0  2
 05F  Var_70    H25  C26  N25  C21   177.48  30.0  3
 05F  Var_71    H26  C26  N25  C21   -61.89  30.0  3
 05F  Var_72    H27  C26  N25  C21    59.16  30.0  3
 05F  Var_73    H25  C26  N25  C24   -57.61  30.0  3
 05F  Var_74    H26  C26  N25  C24    63.02  30.0  3
 05F  Var_75    H27  C26  N25  C24  -175.94  30.0  3
 05F  Var_76    H23  C24  N25  C26   -50.31  30.0  1
 05F  Var_77    H24  C24  N25  C26    69.70  30.0  1
 05F  Var_78    H5   C01  C02  C37    74.30  30.0  2
 05F  Var_79    H6   C01  C02  C37  -166.54  30.0  2
 05F  Var_80    H7   C01  C02  C37   -47.22  30.0  2
 05F  Var_81    H16  C20  O19  C18    58.88  30.0  1
 05F  Var_82    H17  C20  O19  C18   -59.56  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
 05F  chir_01  C21  C20  N25  C22  negativ
 05F  chir_02  C30  C36  N29  C31  positiv
 05F  chir_03  C33  N29  C32  C34  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
 05F  plan-1  C14  0.020
 05F  plan-1  C13  0.020
 05F  plan-1  C15  0.020
 05F  plan-1  C16  0.020
 05F  plan-1  C18  0.020
 05F  plan-1  C28  0.020
 05F  plan-1  N17  0.020
 05F  plan-1  N27  0.020
 05F  plan-1  N29  0.020
 05F  plan-1  O19  0.020
 05F  plan-2  C10  0.020
 05F  plan-2  C02  0.020
 05F  plan-2  C03  0.020
 05F  plan-2  C04  0.020
 05F  plan-2  C05  0.020
 05F  plan-2  C06  0.020
 05F  plan-2  C07  0.020
 05F  plan-2  C08  0.020
 05F  plan-2  C09  0.020
 05F  plan-2  C37  0.020
 05F  plan-2  N11  0.020
 05F  plan-2  H8   0.020
 05F  plan-2  H9   0.020
 05F  plan-2  H10  0.020
 05F  plan-2  H11  0.020
 05F  plan-2  H12  0.020
 05F  plan-2  H13  0.020
 05F  plan-2  C01  0.020

