# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 23:35:48 2020
#   Inital geometry file: a 169 line input string
#   Ligand name: (2~{R})-~{N}-[4-[(3-chloranyl-4-fluoranyl-phenyl)amino]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]-1-(2-fluoranylethanoyl)pyrrolidine-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: FCC(=O)N1CCC[C@@H]1C(=O)Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2OCCCN5CCOCC5
#
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
 8LU  8LU  (2~{R})-~{N}-[4-[(3-chloranyl-4-fluoranyl-phenyl)amino]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]-1-(2-fluoranylethanoyl)pyrrolidine-2-carboxamide  ligand  72  41  .  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_8LU
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
 8LU  F1   F   F     0  -0.297  -9.2925  -1.0319  -0.4616
 8LU  C1   C   CR6   0   0.588  -7.9584  -1.0626  -0.3947
 8LU  C2   C   CR16  0  -0.401  -7.2387   0.1152  -0.3707
 8LU  C3   C   CR16  0  -0.350  -5.8601   0.0678  -0.3040
 8LU  C4   C   CR6   0  -0.214  -7.3017  -2.2772  -0.3518
 8LU  CL1  CL  CL    0  -0.090  -8.2242  -3.7331  -0.3846
 8LU  C5   C   CR16  0  -0.265  -5.9179  -2.3383  -0.2844
 8LU  C6   C   CR6   0   0.373  -5.1804  -1.1547  -0.2614
 8LU  N1   N   NH1   0  -0.789  -3.7899  -1.0827  -0.2017
 8LU  C7   C   CR6   0   0.551  -2.8490  -2.0554  -0.1441
 8LU  N2   N   N     0  -0.491  -3.2175  -3.3186  -0.1215
 8LU  C8   C   CR16  0   0.054  -2.2570  -4.2502  -0.0587
 8LU  N3   N   N     0  -0.461  -0.9707  -4.0626  -0.0130
 8LU  C9   C   CR66  0   0.250  -0.5574  -2.7688  -0.0367
 8LU  C10  C   CR66  0  -0.017  -1.4606  -1.6933  -0.1067
 8LU  C11  C   CR16  0  -0.408  -0.9724  -0.3710  -0.1346
 8LU  C12  C   CR6   0   0.315   0.3757  -0.1183  -0.0930
 8LU  N4   N   NH1   0  -0.747   0.9503   1.1506  -0.1136
 8LU  C13  C   C     0   0.572   0.3552   2.3440  -0.3611
 8LU  C14  C   CH1   0  -0.235   1.3509   3.4994  -0.4278
 8LU  C15  C   CH2   0  -0.469   1.9237   3.6615  -1.8445
 8LU  C16  C   CH2   0  -0.477   0.9381   4.6083  -2.5208
 8LU  C17  C   CH2   0  -0.281   0.5510   5.5715  -1.4052
 8LU  N5   N   NT    0  -0.462   0.6809   4.7576  -0.1991
 8LU  C18  C   C     0   0.479   0.1872   5.0529   1.0117
 8LU  C19  C   CH2   0  -0.120  -0.5200   6.3917   1.1111
 8LU  F2   F   F     0  -0.358  -0.8863   6.6112   2.4188
 8LU  O1   O   O     0  -0.488   0.2947   4.3084   1.9717
 8LU  O2   O   O     0  -0.450  -0.8338   2.4956  -0.5565
 8LU  C20  C   CR6   0   0.368   1.2886  -1.2168  -0.0156
 8LU  O3   O   O2    0  -0.482   2.5768  -0.8648   0.0240
 8LU  C21  C   CH2   0  -0.172   3.5823  -1.8718   0.0733
 8LU  C22  C   CH2   0  -0.486   4.9295  -1.1823   0.0856
 8LU  C23  C   CH2   0  -0.259   6.0531  -2.2115   0.0994
 8LU  N6   N   NT    0  -0.428   7.3628  -1.6165   0.2775
 8LU  C24  C   CH2   0  -0.311   7.7865  -0.8201  -0.8608
 8LU  C25  C   CH2   0  -0.184   9.1494  -0.2107  -0.5899
 8LU  O4   O   O2    0  -0.485  10.1158  -1.1942  -0.2943
 8LU  C26  C   CH2   0  -0.188   9.7124  -1.9765   0.8078
 8LU  C27  C   CH2   0  -0.302   8.3645  -2.6273   0.5649
 8LU  C28  C   CR16  0  -0.465   0.8251  -2.5054   0.0110
 8LU  H1   H   HCR6  0   0.295  -7.7536   1.0661  -0.4051
 8LU  H2   H   HCR6  0   0.287  -5.3039   0.9970  -0.2866
 8LU  H3   H   HCR6  0   0.319  -5.4232  -3.2947  -0.2498
 8LU  H4   H   HNH1  0   0.433  -3.4447  -0.1374  -0.1979
 8LU  H5   H   HCR6  0   0.253  -2.6078  -5.2769  -0.0424
 8LU  H6   H   HCR6  0   0.281  -1.6418   0.4716  -0.1888
 8LU  H7   H   HNH1  0   0.420   1.9486   1.1698   0.0347
 8LU  H8   H   HCH1  0   0.301   2.1455   3.3408   0.3062
 8LU  H9   H   HCH2  0   0.267   2.9113   4.1200  -1.7747
 8LU  H10  H   HCH2  0   0.269   2.0374   2.7111  -2.3649
 8LU  H11  H   HCH2  0   0.264   1.3731   5.1273  -3.3731
 8LU  H12  H   HCH2  0   0.251   0.0610   4.0645  -2.8724
 8LU  H13  H   HCH2  0   0.254   1.2316   6.4265  -1.3670
 8LU  H14  H   HCH2  0   0.263  -0.4645   5.9501  -1.5274
 8LU  H15  H   HCH2  0   0.248   0.1328   7.2038   0.7815
 8LU  H16  H   HCH2  0   0.249  -1.4161   6.3962   0.4847
 8LU  H17  H   HCH2  0   0.236   3.4519  -2.4849   0.9714
 8LU  H18  H   HCH2  0   0.236   3.4899  -2.5298  -0.7974
 8LU  H19  H   HCH2  0   0.245   5.0030  -0.5360  -0.7920
 8LU  H20  H   HCH2  0   0.241   5.0138  -0.5465   0.9704
 8LU  H21  H   HCH2  0   0.235   5.8903  -2.8989   0.9351
 8LU  H22  H   HCH2  0   0.197   6.0062  -2.8243  -0.8176
 8LU  H24  H   HCH2  0   0.197   7.8207  -1.4210  -1.7870
 8LU  H25  H   HCH2  0   0.245   7.0816  -0.0048  -1.0324
 8LU  H26  H   HCH2  0   0.236   9.4962   0.3352  -1.4685
 8LU  H27  H   HCH2  0   0.200   9.0631   0.5036   0.2409
 8LU  H28  H   HCH2  0   0.236  10.4750  -2.7415   0.9626
 8LU  H29  H   HCH2  0   0.199   9.6615  -1.3618   1.7182
 8LU  H30  H   HCH2  0   0.241   8.0740  -3.1794   1.4623
 8LU  H31  H   HCH2  0   0.196   8.4539  -3.3620  -0.2545
 8LU  H32  H   HCR6  0   0.291   1.4954  -3.3519   0.0636

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
 8LU  F1   C1   single    1.336  0.020  1.336
 8LU  C1   C2   aromatic  1.380  0.020  1.380
 8LU  C1   C4   aromatic  1.381  0.020  1.381
 8LU  CL1  C4   single    1.724  0.020  1.724
 8LU  C2   C3   aromatic  1.381  0.020  1.381
 8LU  C4   C5   aromatic  1.387  0.020  1.387
 8LU  C3   C6   aromatic  1.399  0.020  1.399
 8LU  C5   C6   aromatic  1.395  0.020  1.395
 8LU  C6   N1   single    1.394  0.020  1.394
 8LU  N1   C7   single    1.355  0.020  1.355
 8LU  N2   C7   aromatic  1.316  0.020  1.316
 8LU  N2   C8   aromatic  1.340  0.020  1.340
 8LU  C7   C10  aromatic  1.435  0.020  1.435
 8LU  C8   N3   aromatic  1.301  0.020  1.301
 8LU  C10  C11  aromatic  1.410  0.020  1.410
 8LU  C10  C9   aromatic  1.406  0.020  1.406
 8LU  N3   C9   aromatic  1.358  0.020  1.358
 8LU  C11  C12  aromatic  1.372  0.020  1.372
 8LU  C9   C28  aromatic  1.408  0.020  1.408
 8LU  C12  N4   single    1.393  0.020  1.393
 8LU  C12  C20  aromatic  1.430  0.020  1.430
 8LU  O1   C18  double    1.220  0.020  1.220
 8LU  C28  C20  aromatic  1.370  0.020  1.370
 8LU  F2   C19  single    1.376  0.020  1.376
 8LU  N4   C13  single    1.356  0.020  1.356
 8LU  C20  O3   single    1.336  0.020  1.336
 8LU  C18  C19  single    1.517  0.020  1.517
 8LU  C18  N5   single    1.341  0.020  1.341
 8LU  C13  O2   double    1.214  0.020  1.214
 8LU  C13  C14  single    1.527  0.020  1.527
 8LU  C14  N5   single    1.444  0.020  1.444
 8LU  C14  C15  single    1.537  0.020  1.537
 8LU  O3   C21  single    1.424  0.020  1.424
 8LU  N5   C17  single    1.461  0.020  1.461
 8LU  C21  C22  single    1.513  0.020  1.513
 8LU  C15  C16  single    1.525  0.020  1.525
 8LU  C17  C16  single    1.524  0.020  1.524
 8LU  C22  C23  single    1.524  0.020  1.524
 8LU  C23  N6   single    1.450  0.020  1.450
 8LU  N6   C27  single    1.452  0.020  1.452
 8LU  N6   C24  single    1.452  0.020  1.452
 8LU  C27  C26  single    1.516  0.020  1.516
 8LU  C24  C25  single    1.517  0.020  1.517
 8LU  C26  O4   single    1.411  0.020  1.411
 8LU  C25  O4   single    1.410  0.020  1.410
 8LU  C2   H1   single    0.930  0.020  1.080
 8LU  C3   H2   single    0.930  0.020  1.080
 8LU  C5   H3   single    0.930  0.020  1.080
 8LU  N1   H4   single    0.860  0.020  1.020
 8LU  C8   H5   single    0.930  0.020  1.080
 8LU  C11  H6   single    0.930  0.020  1.080
 8LU  N4   H7   single    0.860  0.020  1.020
 8LU  C14  H8   single    0.970  0.020  1.090
 8LU  C15  H9   single    0.970  0.020  1.090
 8LU  C15  H10  single    0.970  0.020  1.090
 8LU  C16  H11  single    0.970  0.020  1.090
 8LU  C16  H12  single    0.970  0.020  1.090
 8LU  C17  H13  single    0.970  0.020  1.090
 8LU  C17  H14  single    0.970  0.020  1.090
 8LU  C19  H15  single    0.970  0.020  1.090
 8LU  C19  H16  single    0.970  0.020  1.090
 8LU  C21  H17  single    0.970  0.020  1.090
 8LU  C21  H18  single    0.970  0.020  1.090
 8LU  C22  H19  single    0.970  0.020  1.090
 8LU  C22  H20  single    0.970  0.020  1.090
 8LU  C23  H21  single    0.970  0.020  1.090
 8LU  C23  H22  single    0.970  0.020  1.090
 8LU  C24  H24  single    0.970  0.020  1.090
 8LU  C24  H25  single    0.970  0.020  1.090
 8LU  C25  H26  single    0.970  0.020  1.090
 8LU  C25  H27  single    0.970  0.020  1.090
 8LU  C26  H28  single    0.970  0.020  1.090
 8LU  C26  H29  single    0.970  0.020  1.090
 8LU  C27  H30  single    0.970  0.020  1.090
 8LU  C27  H31  single    0.970  0.020  1.090
 8LU  C28  H32  single    0.930  0.020  1.080

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
 8LU  C4   C1   C2   120.11  3.000
 8LU  C4   C1   F1   119.76  3.000
 8LU  C2   C1   F1   120.12  3.000
 8LU  H1   C2   C3   120.45  3.000
 8LU  H1   C2   C1   120.08  3.000
 8LU  C3   C2   C1   119.47  3.000
 8LU  H2   C3   C6   119.97  3.000
 8LU  H2   C3   C2   118.94  3.000
 8LU  C6   C3   C2   121.09  3.000
 8LU  C5   C4   CL1  119.84  3.000
 8LU  C5   C4   C1   120.97  3.000
 8LU  CL1  C4   C1   119.18  3.000
 8LU  H3   C5   C6   120.66  3.000
 8LU  H3   C5   C4   119.93  3.000
 8LU  C6   C5   C4   119.40  3.000
 8LU  N1   C6   C5   124.90  3.000
 8LU  N1   C6   C3   116.16  3.000
 8LU  C5   C6   C3   118.95  3.000
 8LU  H4   N1   C7   115.85  3.000
 8LU  H4   N1   C6   113.01  3.000
 8LU  C7   N1   C6   131.13  3.000
 8LU  C10  C7   N2   120.83  3.000
 8LU  C10  C7   N1   119.46  3.000
 8LU  N2   C7   N1   119.70  3.000
 8LU  C8   N2   C7   117.88  3.000
 8LU  H5   C8   N3   117.10  3.000
 8LU  H5   C8   N2   115.28  3.000
 8LU  N3   C8   N2   127.62  3.000
 8LU  C9   N3   C8   115.95  3.000
 8LU  C28  C9   C10  119.29  3.000
 8LU  C28  C9   N3   118.44  3.000
 8LU  C10  C9   N3   122.27  3.000
 8LU  C11  C10  C9   119.73  3.000
 8LU  C9   C10  C7   115.45  3.000
 8LU  C11  C10  C7   124.82  3.000
 8LU  H6   C11  C12  117.89  3.000
 8LU  H6   C11  C10  121.29  3.000
 8LU  C12  C11  C10  120.82  3.000
 8LU  C20  C12  N4   115.92  3.000
 8LU  C20  C12  C11  119.16  3.000
 8LU  N4   C12  C11  124.93  3.000
 8LU  H7   N4   C13  116.35  3.000
 8LU  H7   N4   C12  115.03  3.000
 8LU  C13  N4   C12  128.55  3.000
 8LU  O2   C13  C14  122.48  3.000
 8LU  C14  C13  N4   112.82  3.000
 8LU  O2   C13  N4   124.66  3.000
 8LU  H8   C14  N5   110.94  3.000
 8LU  H8   C14  C15  111.30  3.000
 8LU  N5   C14  C15  103.12  3.000
 8LU  H8   C14  C13  109.57  3.000
 8LU  C15  C14  C13  111.30  3.000
 8LU  N5   C14  C13  110.49  3.000
 8LU  H10  C15  H9   107.62  3.000
 8LU  H10  C15  C16  113.40  3.000
 8LU  H9   C15  C16  110.64  3.000
 8LU  H10  C15  C14  112.78  3.000
 8LU  H9   C15  C14  108.83  3.000
 8LU  C16  C15  C14  103.50  3.000
 8LU  H12  C16  H11  107.87  3.000
 8LU  H12  C16  C17  110.30  3.000
 8LU  H11  C16  C17  111.92  3.000
 8LU  H12  C16  C15  110.69  3.000
 8LU  H11  C16  C15  112.64  3.000
 8LU  C17  C16  C15  103.41  3.000
 8LU  H14  C17  H13  108.18  3.000
 8LU  H14  C17  N5   111.64  3.000
 8LU  H13  C17  N5   110.58  3.000
 8LU  H14  C17  C16  111.95  3.000
 8LU  H13  C17  C16  111.20  3.000
 8LU  N5   C17  C16  103.28  3.000
 8LU  C18  N5   C17  126.18  3.000
 8LU  C17  N5   C14  113.33  3.000
 8LU  C18  N5   C14  120.39  3.000
 8LU  O1   C18  C19  121.88  3.000
 8LU  C19  C18  N5   115.16  3.000
 8LU  O1   C18  N5   122.96  3.000
 8LU  H16  C19  H15  108.28  3.000
 8LU  H16  C19  F2   109.01  3.000
 8LU  H15  C19  F2   109.09  3.000
 8LU  H16  C19  C18  110.37  3.000
 8LU  H15  C19  C18  110.95  3.000
 8LU  F2   C19  C18  109.10  3.000
 8LU  C28  C20  O3   125.00  3.000
 8LU  O3   C20  C12  114.50  3.000
 8LU  C28  C20  C12  120.50  3.000
 8LU  C21  O3   C20  119.71  3.000
 8LU  H18  C21  H17  107.79  3.000
 8LU  H18  C21  C22  110.81  3.000
 8LU  H17  C21  C22  110.76  3.000
 8LU  H18  C21  O3   109.74  3.000
 8LU  H17  C21  O3   109.89  3.000
 8LU  C22  C21  O3   107.86  3.000
 8LU  H20  C22  H19  107.52  3.000
 8LU  H20  C22  C23  109.19  3.000
 8LU  H19  C22  C23  110.93  3.000
 8LU  H20  C22  C21  109.90  3.000
 8LU  H19  C22  C21  108.84  3.000
 8LU  C23  C22  C21  110.41  3.000
 8LU  H22  C23  H21  106.22  3.000
 8LU  H22  C23  N6   111.61  3.000
 8LU  H21  C23  N6   107.36  3.000
 8LU  H22  C23  C22  109.64  3.000
 8LU  H21  C23  C22  108.76  3.000
 8LU  N6   C23  C22  112.96  3.000
 8LU  C27  N6   C24  109.61  3.000
 8LU  C24  N6   C23  113.11  3.000
 8LU  C27  N6   C23  111.22  3.000
 8LU  H25  C24  H24  107.12  3.000
 8LU  H25  C24  C25  107.96  3.000
 8LU  H24  C24  C25  109.90  3.000
 8LU  H25  C24  N6   110.15  3.000
 8LU  H24  C24  N6   111.58  3.000
 8LU  C25  C24  N6   110.02  3.000
 8LU  H27  C25  H26  107.97  3.000
 8LU  H27  C25  O4   110.41  3.000
 8LU  H26  C25  O4   107.46  3.000
 8LU  H27  C25  C24  108.99  3.000
 8LU  H26  C25  C24  110.04  3.000
 8LU  O4   C25  C24  111.90  3.000
 8LU  C26  O4   C25  110.77  3.000
 8LU  H29  C26  H28  107.87  3.000
 8LU  H29  C26  C27  109.35  3.000
 8LU  H28  C26  C27  110.07  3.000
 8LU  H29  C26  O4   110.49  3.000
 8LU  H28  C26  O4   107.44  3.000
 8LU  C27  C26  O4   111.54  3.000
 8LU  H31  C27  H30  107.14  3.000
 8LU  H31  C27  C26  109.42  3.000
 8LU  H30  C27  C26  108.75  3.000
 8LU  H31  C27  N6   111.85  3.000
 8LU  H30  C27  N6   109.32  3.000
 8LU  C26  C27  N6   110.26  3.000
 8LU  H32  C28  C20  121.86  3.000
 8LU  H32  C28  C9   117.64  3.000
 8LU  C20  C28  C9   120.50  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
 8LU  CONST_01  C6   C3   C2   C1      0.00   0.0  0
 8LU  CONST_02  C6   C5   C4   C1      0.00   0.0  0
 8LU  CONST_03  C5   C4   C1   C2      0.00   0.0  0
 8LU  CONST_04  C5   C6   C3   C2      0.00   0.0  0
 8LU  CONST_05  C4   C1   C2   C3      0.00   0.0  0
 8LU  CONST_06  C4   C5   C6   C3      0.00   0.0  0
 8LU  CONST_07  N3   C8   N2   C7      0.00   0.0  0
 8LU  CONST_08  C12  C11  C10  C7    180.00   0.0  0
 8LU  CONST_09  N3   C9   C10  C7      0.00   0.0  0
 8LU  CONST_10  C28  C9   C10  C7    180.00   0.0  0
 8LU  CONST_11  C11  C10  C7   N2    180.00   0.0  0
 8LU  CONST_12  C9   C10  C7   N2      0.00   0.0  0
 8LU  CONST_13  C9   N3   C8   N2      0.00   0.0  0
 8LU  CONST_14  C10  C7   N2   C8      0.00   0.0  0
 8LU  CONST_15  C10  C9   N3   C8      0.00   0.0  0
 8LU  CONST_16  C28  C9   N3   C8    180.00   0.0  0
 8LU  CONST_17  C11  C10  C9   N3    180.00   0.0  0
 8LU  CONST_18  C20  C28  C9   N3    180.00   0.0  0
 8LU  CONST_19  C12  C11  C10  C9      0.00   0.0  0
 8LU  CONST_20  C12  C20  C28  C9      0.00   0.0  0
 8LU  CONST_21  C20  C12  C11  C10     0.00   0.0  0
 8LU  CONST_22  C20  C28  C9   C10     0.00   0.0  0
 8LU  CONST_23  C28  C9   C10  C11     0.00   0.0  0
 8LU  CONST_24  C28  C20  C12  C11     0.00   0.0  0
 8LU  CONST_25  C3   C2   C1   F1    180.00   0.0  0
 8LU  CONST_26  C5   C4   C1   F1    180.00   0.0  0
 8LU  CONST_27  CL1  C4   C1   C2    180.00   0.0  0
 8LU  CONST_28  N1   C6   C3   C2    180.00   0.0  0
 8LU  CONST_29  N1   C6   C5   C4    180.00   0.0  0
 8LU  CONST_30  C6   C5   C4   CL1   180.00   0.0  0
 8LU  CONST_31  C8   N2   C7   N1    180.00   0.0  0
 8LU  CONST_32  C11  C10  C7   N1      0.00   0.0  0
 8LU  CONST_33  C9   C10  C7   N1    180.00   0.0  0
 8LU  CONST_34  O3   C20  C28  C9    180.00   0.0  0
 8LU  CONST_35  N4   C12  C11  C10   180.00   0.0  0
 8LU  CONST_36  O3   C20  C12  C11   180.00   0.0  0
 8LU  CONST_37  C28  C20  C12  N4    180.00   0.0  0
 8LU  CONST_38  H2   C3   C2   C1    180.00   0.0  0
 8LU  CONST_39  H3   C5   C4   C1    180.00   0.0  0
 8LU  CONST_40  H1   C2   C1   C4    180.00   0.0  0
 8LU  CONST_41  H5   C8   N2   C7    180.00   0.0  0
 8LU  CONST_42  H6   C11  C10  C7      0.00   0.0  0
 8LU  CONST_43  H32  C28  C9   N3      0.00   0.0  0
 8LU  CONST_44  C14  C13  N4   C12   180.00   0.0  0
 8LU  CONST_45  O1   C18  N5   C14     0.00   0.0  0
 8LU  CONST_46  C19  C18  N5   C14   180.00   0.0  0
 8LU  CONST_47  O1   C18  N5   C17   180.00   0.0  0
 8LU  CONST_48  C19  C18  N5   C17     0.00   0.0  0
 8LU  CONST_49  C13  N4   C12  C11     0.00   0.0  0
 8LU  CONST_50  C20  C12  N4   C13   180.00   0.0  0
 8LU  CONST_51  H7   N4   C12  C11   180.00   0.0  0
 8LU  CONST_52  O2   C13  N4   C12     0.00   0.0  0
 8LU  Var_01    C16  C17  N5   C14    11.51  30.0  1
 8LU  Var_02    C17  C16  C15  C14    36.83  30.0  1
 8LU  Var_03    N5   C17  C16  C15   -29.63  30.0  1
 8LU  Var_04    O4   C26  C27  N6    -57.36  30.0  1
 8LU  Var_05    O4   C25  C24  N6     57.03  30.0  1
 8LU  Var_06    C26  C27  N6   C24    56.69  30.0  1
 8LU  Var_07    C27  N6   C24  C25   -56.35  30.0  1
 8LU  Var_08    C27  C26  O4   C25    57.00  30.0  1
 8LU  Var_09    C7   N1   C6   C3    179.64  30.0  2
 8LU  Var_10    N2   C7   N1   C6     -0.86  30.0  2
 8LU  Var_11    C28  C20  O3   C21     1.23  30.0  1
 8LU  Var_12    F2   C19  C18  N5   -175.56  30.0  3
 8LU  Var_13    C22  C21  O3   C20   179.02  30.0  3
 8LU  Var_14    N6   C23  C22  C21  -172.86  30.0  3
 8LU  Var_15    C23  C22  C21  O3   -178.45  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
 8LU  chir_01  C14  C13  N5  C15  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
 8LU  plan-1  F1   0.020
 8LU  plan-1  C1   0.020
 8LU  plan-1  C2   0.020
 8LU  plan-1  C3   0.020
 8LU  plan-1  C4   0.020
 8LU  plan-1  CL1  0.020
 8LU  plan-1  C5   0.020
 8LU  plan-1  C6   0.020
 8LU  plan-1  N1   0.020
 8LU  plan-1  H1   0.020
 8LU  plan-1  H2   0.020
 8LU  plan-1  H3   0.020
 8LU  plan-2  C12  0.020
 8LU  plan-2  N4   0.020
 8LU  plan-2  C13  0.020
 8LU  plan-2  C14  0.020
 8LU  plan-2  O2   0.020
 8LU  plan-2  H7   0.020
 8LU  plan-3  N1   0.020
 8LU  plan-3  C7   0.020
 8LU  plan-3  N2   0.020
 8LU  plan-3  C8   0.020
 8LU  plan-3  N3   0.020
 8LU  plan-3  C9   0.020
 8LU  plan-3  C10  0.020
 8LU  plan-3  C11  0.020
 8LU  plan-3  C12  0.020
 8LU  plan-3  N4   0.020
 8LU  plan-3  C20  0.020
 8LU  plan-3  O3   0.020
 8LU  plan-3  C28  0.020
 8LU  plan-3  H5   0.020
 8LU  plan-3  H6   0.020
 8LU  plan-3  H32  0.020
 8LU  plan-4  C14  0.020
 8LU  plan-4  C17  0.020
 8LU  plan-4  N5   0.020
 8LU  plan-4  C18  0.020
 8LU  plan-4  C19  0.020
 8LU  plan-4  O1   0.020

