# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 13:29:20 2022
#   Inital geometry file: a 188 line input string
#   Ligand name: 6-ethyl-3-[[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]amino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(CC3)N4CCN(C)CC4)c(OC)c2)nc1NC5CCOCC5
#
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
 C6F  C6F  6-ethyl-3-[[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]amino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide  ligand  84  40  .  2022-03-15  2022-03-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_C6F
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
 C6F  C1   C  CH3   0  -0.657  -7.7192   2.2259  -1.4657
 C6F  C2   C  CH2   0  -0.532  -7.4455   1.7028  -0.0548
 C6F  C3   C  CR6   0   0.132  -6.2510   0.7966  -0.0010
 C6F  C5   C  CR6   0  -0.078  -5.4030  -1.3518  -0.0427
 C6F  C6   C  C     0   0.516  -5.7257  -2.7901  -0.1135
 C6F  C11  C  CR6   0   0.379  -1.6526  -1.3701   0.0722
 C6F  C12  C  CR16  0  -0.328  -1.1110  -0.2217   0.6351
 C6F  C16  C  CH2   0  -0.309   3.0868   0.0307   1.1777
 C6F  C17  C  CH2   0  -0.430   4.5866  -0.1900   1.3206
 C6F  C18  C  CH1   0  -0.064   5.2980   0.0692  -0.0048
 C6F  C19  C  CH2   0  -0.459   4.6608  -0.8020  -1.0921
 C6F  C23  C  CH2   0  -0.273   8.7360  -1.3384   0.6303
 C6F  C27  C  CH2   0  -0.286   7.4822   0.6675  -0.9005
 C6F  C30  C  CH3   0  -0.439   0.9649  -4.2693  -1.4531
 C6F  C31  C  CR16  0  -0.511  -0.7840  -2.3382  -0.4509
 C6F  C33  C  CR6   0   0.492  -4.9093   1.2926   0.0447
 C6F  C35  C  CH1   0  -0.074  -3.3322   3.1812   0.1849
 C6F  C36  C  CH2   0  -0.468  -2.8879   3.2847   1.6438
 C6F  C37  C  CH2   0  -0.185  -1.5349   3.9744   1.7258
 C6F  C39  C  CH2   0  -0.184  -1.9106   5.1867  -0.2414
 C6F  C40  C  CH2   0  -0.469  -3.2828   4.5641  -0.4546
 C6F  N4   N  N     0  -0.393  -6.4282  -0.4943  -0.0423
 C6F  O7   O  O     0  -0.520  -4.8474  -3.6606  -0.1479
 C6F  N8   N  NH2   0  -0.807  -7.0296  -3.0885  -0.1326
 C6F  C9   C  CR6   0   0.519  -4.0848  -0.8464   0.0144
 C6F  C13  C  CR16  0  -0.327   0.2697  -0.0474   0.6398
 C6F  C14  C  CR6   0   0.223   1.1500  -0.9885   0.1269
 C6F  N15  N  NT    0  -0.485   2.5488  -0.8439   0.1538
 C6F  C20  C  CH2   0  -0.292   3.1572  -0.5786  -1.1464
 C6F  N21  N  NT    0  -0.433   6.7445  -0.0328   0.1326
 C6F  C22  C  CH2   0  -0.299   7.2616  -1.3810   0.2749
 C6F  N24  N  NT    0  -0.412   9.4853  -0.6300  -0.3880
 C6F  C25  C  CH3   0  -0.515  10.9007  -0.6211  -0.1017
 C6F  C26  C  CH2   0  -0.280   8.9587   0.7106  -0.5495
 C6F  C28  C  CR6   0   0.367   0.5904  -2.1677  -0.4133
 C6F  N32  N  N     0  -0.489  -3.8785   0.4649   0.0635
 C6F  N34  N  NH1   0  -0.683  -4.6562   2.6128   0.0464
 C6F  O38  O  O2    0  -0.482  -1.5593   5.2496   1.1238
 C6F  H1   H  HCH3  0   0.222  -6.8659   2.7724  -1.8690
 C6F  H2   H  HCH3  0   0.231  -7.9367   1.4021  -2.1463
 C6F  H3   H  HCH3  0   0.238  -8.5757   2.9000  -1.4694
 C6F  H4   H  HCH2  0   0.239  -7.3271   2.5428   0.6370
 C6F  H5   H  HCH2  0   0.261  -8.3107   1.1419   0.3004
 C6F  H6   H  HNH1  0   0.419  -3.2631  -2.6540  -0.0855
 C6F  H7   H  HCR6  0   0.276  -1.7430   0.5403   1.0595
 C6F  H8   H  HCH2  0   0.246   2.5904  -0.1851   2.1259
 C6F  H9   H  HCH2  0   0.197   2.9043   1.0947   0.9518
 C6F  H10  H  HCH2  0   0.232   4.9819   0.4767   2.0905
 C6F  H11  H  HCH2  0   0.220   4.7589  -1.2169   1.6553
 C6F  H12  H  HCH1  0   0.218   5.0965   1.1158  -0.2707
 C6F  H13  H  HCH2  0   0.234   5.0884  -0.5771  -2.0726
 C6F  H14  H  HCH2  0   0.223   4.8469  -1.8601  -0.8877
 C6F  H15  H  HCH2  0   0.184   8.8548  -0.8675   1.6221
 C6F  H16  H  HCH2  0   0.231   9.1154  -2.3602   0.7100
 C6F  H17  H  HCH2  0   0.189   7.3691   0.1995  -1.8925
 C6F  H18  H  HCH2  0   0.233   7.1084   1.6909  -0.9803
 C6F  H19  H  HCH3  0   0.260   1.8312  -4.8533  -1.7546
 C6F  H20  H  HCH3  0   0.227   0.3748  -4.8569  -0.7446
 C6F  H21  H  HCH3  0   0.227   0.3544  -4.0672  -2.3372
 C6F  H22  H  HCR6  0   0.283  -1.2122  -3.2376  -0.8745
 C6F  H23  H  HCH1  0   0.250  -2.6366   2.5273  -0.3481
 C6F  H24  H  HCH2  0   0.235  -3.6301   3.8540   2.2115
 C6F  H25  H  HCH2  0   0.246  -2.8192   2.2940   2.0987
 C6F  H26  H  HCH2  0   0.242  -1.2371   4.1164   2.7655
 C6F  H27  H  HCH2  0   0.194  -0.7695   3.3413   1.2497
 C6F  H28  H  HCH2  0   0.201  -1.1587   4.6123  -0.8022
 C6F  H29  H  HCH2  0   0.242  -1.8925   6.2082  -0.6235
 C6F  H30  H  HCH2  0   0.251  -3.4876   4.4975  -1.5256
 C6F  H31  H  HCH2  0   0.233  -4.0516   5.2070  -0.0128
 C6F  H32  H  HNH2  0   0.405  -7.7196  -2.3570  -0.1142
 C6F  H33  H  HNH2  0   0.401  -7.3324  -4.0454  -0.2023
 C6F  H34  H  HCR6  0   0.256   0.6617   0.8660   1.0698
 C6F  H35  H  HCH2  0   0.201   2.9495   0.4574  -1.4625
 C6F  H36  H  HCH2  0   0.251   2.7155  -1.2310  -1.8976
 C6F  H38  H  HCH2  0   0.195   7.1412  -1.9720  -0.6471
 C6F  H39  H  HCH2  0   0.236   6.7247  -1.9061   1.0671
 C6F  H41  H  HCH3  0   0.231  11.2790  -1.6437  -0.0503
 C6F  H42  H  HCH3  0   0.231  11.4411  -0.1058  -0.8974
 C6F  H43  H  HCH3  0   0.189  11.1505  -0.1230   0.8486
 C6F  H44  H  HCH2  0   0.232   9.5053   1.2174  -1.3489
 C6F  H45  H  HCH2  0   0.184   9.0910   1.3109   0.3681
 C6F  H46  H  HNH1  0   0.401  -5.4326   3.2475   0.1333
 C6F  N10  N  NH1   0  -0.801  -3.0129  -1.6765   0.0270
 C6F  O29  O  O2    0  -0.463   1.4645  -3.0832  -0.8720

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
 C6F  C23  C22  single    1.517  0.020  1.517
 C6F  C23  N24  single    1.449  0.020  1.449
 C6F  O7   C6   double    1.237  0.020  1.237
 C6F  C25  N24  single    1.444  0.020  1.444
 C6F  C22  N21  single    1.451  0.020  1.451
 C6F  N8   C6   single    1.338  0.020  1.338
 C6F  N24  C26  single    1.449  0.020  1.449
 C6F  C6   C5   single    1.476  0.020  1.476
 C6F  C17  C16  single    1.523  0.020  1.523
 C6F  C17  C18  single    1.526  0.020  1.526
 C6F  C12  C13  aromatic  1.392  0.020  1.392
 C6F  C12  C11  aromatic  1.389  0.020  1.389
 C6F  C13  C14  aromatic  1.387  0.020  1.387
 C6F  N21  C18  single    1.457  0.020  1.457
 C6F  N21  C27  single    1.450  0.020  1.450
 C6F  C26  C27  single    1.518  0.020  1.518
 C6F  C16  N15  single    1.450  0.020  1.450
 C6F  N10  C11  single    1.395  0.020  1.395
 C6F  N10  C9   single    1.356  0.020  1.356
 C6F  C18  C19  single    1.532  0.020  1.532
 C6F  C11  C31  aromatic  1.402  0.020  1.402
 C6F  C5   C9   aromatic  1.413  0.020  1.413
 C6F  C5   N4   aromatic  1.337  0.020  1.337
 C6F  C14  N15  single    1.407  0.020  1.407
 C6F  C14  C28  aromatic  1.413  0.020  1.413
 C6F  C19  C20  single    1.521  0.020  1.521
 C6F  N15  C20  single    1.460  0.020  1.460
 C6F  C9   N32  aromatic  1.328  0.020  1.328
 C6F  N4   C3   aromatic  1.304  0.020  1.304
 C6F  C31  C28  aromatic  1.385  0.020  1.385
 C6F  C28  O29  single    1.346  0.020  1.346
 C6F  N32  C33  aromatic  1.322  0.020  1.322
 C6F  C3   C33  aromatic  1.431  0.020  1.431
 C6F  C3   C2   single    1.500  0.020  1.500
 C6F  C1   C2   single    1.529  0.020  1.529
 C6F  O29  C30  single    1.412  0.020  1.412
 C6F  C33  N34  single    1.344  0.020  1.344
 C6F  N34  C35  single    1.448  0.020  1.448
 C6F  C35  C40  single    1.524  0.020  1.524
 C6F  C35  C36  single    1.529  0.020  1.529
 C6F  C40  C39  single    1.522  0.020  1.522
 C6F  C39  O38  single    1.411  0.020  1.411
 C6F  C36  C37  single    1.521  0.020  1.521
 C6F  C37  O38  single    1.410  0.020  1.410
 C6F  C1   H1   single    0.970  0.020  1.090
 C6F  C1   H2   single    0.970  0.020  1.090
 C6F  C1   H3   single    0.970  0.020  1.090
 C6F  C2   H4   single    0.970  0.020  1.090
 C6F  C2   H5   single    0.970  0.020  1.090
 C6F  N10  H6   single    0.860  0.020  1.020
 C6F  C12  H7   single    0.930  0.020  1.080
 C6F  C16  H8   single    0.970  0.020  1.090
 C6F  C16  H9   single    0.970  0.020  1.090
 C6F  C17  H10  single    0.970  0.020  1.090
 C6F  C17  H11  single    0.970  0.020  1.090
 C6F  C18  H12  single    0.970  0.020  1.090
 C6F  C19  H13  single    0.970  0.020  1.090
 C6F  C19  H14  single    0.970  0.020  1.090
 C6F  C23  H15  single    0.970  0.020  1.090
 C6F  C23  H16  single    0.970  0.020  1.090
 C6F  C27  H17  single    0.970  0.020  1.090
 C6F  C27  H18  single    0.970  0.020  1.090
 C6F  C30  H19  single    0.970  0.020  1.090
 C6F  C30  H20  single    0.970  0.020  1.090
 C6F  C30  H21  single    0.970  0.020  1.090
 C6F  C31  H22  single    0.930  0.020  1.080
 C6F  C35  H23  single    0.970  0.020  1.090
 C6F  C36  H24  single    0.970  0.020  1.090
 C6F  C36  H25  single    0.970  0.020  1.090
 C6F  C37  H26  single    0.970  0.020  1.090
 C6F  C37  H27  single    0.970  0.020  1.090
 C6F  C39  H28  single    0.970  0.020  1.090
 C6F  C39  H29  single    0.970  0.020  1.090
 C6F  C40  H30  single    0.970  0.020  1.090
 C6F  C40  H31  single    0.970  0.020  1.090
 C6F  N8   H32  single    0.860  0.020  1.020
 C6F  N8   H33  single    0.860  0.020  1.020
 C6F  C13  H34  single    0.930  0.020  1.080
 C6F  C20  H35  single    0.970  0.020  1.090
 C6F  C20  H36  single    0.970  0.020  1.090
 C6F  C22  H38  single    0.970  0.020  1.090
 C6F  C22  H39  single    0.970  0.020  1.090
 C6F  C25  H41  single    0.970  0.020  1.090
 C6F  C25  H42  single    0.970  0.020  1.090
 C6F  C25  H43  single    0.970  0.020  1.090
 C6F  C26  H44  single    0.970  0.020  1.090
 C6F  C26  H45  single    0.970  0.020  1.090
 C6F  N34  H46  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
 C6F  H3   C1   H2   107.96  3.000
 C6F  H3   C1   H1   107.67  3.000
 C6F  H2   C1   H1   107.68  3.000
 C6F  H3   C1   C2   110.81  3.000
 C6F  H2   C1   C2   110.68  3.000
 C6F  H1   C1   C2   111.87  3.000
 C6F  H5   C2   H4   105.94  3.000
 C6F  H5   C2   C3   108.02  3.000
 C6F  H4   C2   C3   110.78  3.000
 C6F  H5   C2   C1   109.54  3.000
 C6F  H4   C2   C1   109.87  3.000
 C6F  C3   C2   C1   112.47  3.000
 C6F  N4   C3   C33  118.14  3.000
 C6F  C33  C3   C2   122.56  3.000
 C6F  N4   C3   C2   119.26  3.000
 C6F  C9   C5   N4   119.08  3.000
 C6F  N4   C5   C6   117.23  3.000
 C6F  C9   C5   C6   123.68  3.000
 C6F  N8   C6   O7   122.32  3.000
 C6F  N8   C6   C5   115.55  3.000
 C6F  O7   C6   C5   122.13  3.000
 C6F  C31  C11  C12  118.72  3.000
 C6F  C31  C11  N10  116.13  3.000
 C6F  C12  C11  N10  125.10  3.000
 C6F  H7   C12  C13  119.48  3.000
 C6F  H7   C12  C11  121.06  3.000
 C6F  C13  C12  C11  119.46  3.000
 C6F  H9   C16  H8   107.06  3.000
 C6F  H9   C16  N15  112.08  3.000
 C6F  H8   C16  N15  108.99  3.000
 C6F  H9   C16  C17  108.79  3.000
 C6F  H8   C16  C17  109.73  3.000
 C6F  N15  C16  C17  110.13  3.000
 C6F  H11  C17  H10  107.48  3.000
 C6F  H11  C17  C18  110.60  3.000
 C6F  H10  C17  C18  109.86  3.000
 C6F  H11  C17  C16  108.66  3.000
 C6F  H10  C17  C16  109.51  3.000
 C6F  C18  C17  C16  110.66  3.000
 C6F  H12  C18  N21  105.76  3.000
 C6F  H12  C18  C19  107.08  3.000
 C6F  N21  C18  C19  116.11  3.000
 C6F  H12  C18  C17  106.65  3.000
 C6F  C19  C18  C17  109.02  3.000
 C6F  N21  C18  C17  111.65  3.000
 C6F  H14  C19  H13  107.46  3.000
 C6F  H14  C19  C20  108.48  3.000
 C6F  H13  C19  C20  108.93  3.000
 C6F  H14  C19  C18  110.29  3.000
 C6F  H13  C19  C18  110.91  3.000
 C6F  C20  C19  C18  110.67  3.000
 C6F  H16  C23  H15  107.21  3.000
 C6F  H16  C23  N24  109.19  3.000
 C6F  H15  C23  N24  111.54  3.000
 C6F  H16  C23  C22  109.15  3.000
 C6F  H15  C23  C22  109.08  3.000
 C6F  N24  C23  C22  110.59  3.000
 C6F  H18  C27  H17  107.27  3.000
 C6F  H18  C27  C26  108.85  3.000
 C6F  H17  C27  C26  108.65  3.000
 C6F  H18  C27  N21  109.30  3.000
 C6F  H17  C27  N21  112.57  3.000
 C6F  C26  C27  N21  110.11  3.000
 C6F  H21  C30  H20  108.78  3.000
 C6F  H21  C30  H19  108.67  3.000
 C6F  H20  C30  H19  108.72  3.000
 C6F  H21  C30  O29  112.03  3.000
 C6F  H20  C30  O29  112.06  3.000
 C6F  H19  C30  O29  106.46  3.000
 C6F  H22  C31  C28  120.35  3.000
 C6F  H22  C31  C11  118.34  3.000
 C6F  C28  C31  C11  121.30  3.000
 C6F  N34  C33  N32  117.91  3.000
 C6F  N34  C33  C3   121.13  3.000
 C6F  N32  C33  C3   120.96  3.000
 C6F  H23  C35  N34  107.48  3.000
 C6F  H23  C35  C40  108.51  3.000
 C6F  N34  C35  C40  110.23  3.000
 C6F  H23  C35  C36  108.71  3.000
 C6F  C40  C35  C36  109.25  3.000
 C6F  N34  C35  C36  112.57  3.000
 C6F  H25  C36  H24  107.37  3.000
 C6F  H25  C36  C37  109.45  3.000
 C6F  H24  C36  C37  109.84  3.000
 C6F  H25  C36  C35  110.76  3.000
 C6F  H24  C36  C35  109.47  3.000
 C6F  C37  C36  C35  109.92  3.000
 C6F  H27  C37  H26  107.28  3.000
 C6F  H27  C37  O38  110.32  3.000
 C6F  H26  C37  O38  107.09  3.000
 C6F  H27  C37  C36  109.53  3.000
 C6F  H26  C37  C36  110.69  3.000
 C6F  O38  C37  C36  111.82  3.000
 C6F  H29  C39  H28  107.40  3.000
 C6F  H29  C39  O38  107.04  3.000
 C6F  H28  C39  O38  110.26  3.000
 C6F  H29  C39  C40  110.43  3.000
 C6F  H28  C39  C40  109.35  3.000
 C6F  O38  C39  C40  112.23  3.000
 C6F  H31  C40  H30  107.44  3.000
 C6F  H31  C40  C39  109.65  3.000
 C6F  H30  C40  C39  109.35  3.000
 C6F  H31  C40  C35  109.91  3.000
 C6F  H30  C40  C35  110.49  3.000
 C6F  C39  C40  C35  109.97  3.000
 C6F  C5   N4   C3   122.08  3.000
 C6F  H33  N8   H32  119.11  3.000
 C6F  H33  N8   C6   120.43  3.000
 C6F  H32  N8   C6   120.41  3.000
 C6F  N32  C9   N10  118.77  3.000
 C6F  N32  C9   C5   119.97  3.000
 C6F  N10  C9   C5   121.26  3.000
 C6F  H34  C13  C14  119.30  3.000
 C6F  H34  C13  C12  117.78  3.000
 C6F  C14  C13  C12  122.92  3.000
 C6F  C28  C14  N15  119.16  3.000
 C6F  C28  C14  C13  117.15  3.000
 C6F  N15  C14  C13  123.67  3.000
 C6F  C20  N15  C14  114.59  3.000
 C6F  C20  N15  C16  111.39  3.000
 C6F  C14  N15  C16  116.39  3.000
 C6F  H36  C20  H35  106.78  3.000
 C6F  H36  C20  N15  109.67  3.000
 C6F  H35  C20  N15  110.34  3.000
 C6F  H36  C20  C19  109.74  3.000
 C6F  H35  C20  C19  109.53  3.000
 C6F  N15  C20  C19  110.70  3.000
 C6F  C22  N21  C27  109.72  3.000
 C6F  C27  N21  C18  113.84  3.000
 C6F  C22  N21  C18  115.35  3.000
 C6F  H39  C22  H38  107.19  3.000
 C6F  H39  C22  N21  110.05  3.000
 C6F  H38  C22  N21  112.17  3.000
 C6F  H39  C22  C23  108.76  3.000
 C6F  H38  C22  C23  108.50  3.000
 C6F  N21  C22  C23  110.07  3.000
 C6F  C26  N24  C25  111.87  3.000
 C6F  C26  N24  C23  110.03  3.000
 C6F  C25  N24  C23  111.74  3.000
 C6F  H43  C25  H42  107.65  3.000
 C6F  H43  C25  H41  107.72  3.000
 C6F  H42  C25  H41  107.77  3.000
 C6F  H43  C25  N24  113.33  3.000
 C6F  H42  C25  N24  110.10  3.000
 C6F  H41  C25  N24  110.08  3.000
 C6F  H45  C26  H44  107.20  3.000
 C6F  H45  C26  N24  111.51  3.000
 C6F  H44  C26  N24  109.19  3.000
 C6F  H45  C26  C27  108.90  3.000
 C6F  H44  C26  C27  109.29  3.000
 C6F  N24  C26  C27  110.66  3.000
 C6F  C14  C28  C31  120.41  3.000
 C6F  C31  C28  O29  123.45  3.000
 C6F  C14  C28  O29  116.15  3.000
 C6F  C9   N32  C33  119.76  3.000
 C6F  H46  N34  C35  116.72  3.000
 C6F  H46  N34  C33  118.31  3.000
 C6F  C35  N34  C33  123.92  3.000
 C6F  C39  O38  C37  112.15  3.000
 C6F  H6   N10  C9   113.18  3.000
 C6F  H6   N10  C11  117.08  3.000
 C6F  C9   N10  C11  129.55  3.000
 C6F  C28  O29  C30  118.79  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
 C6F  CONST_01  C9   C5   N4   C3      0.00   0.0  0
 C6F  CONST_02  C9   N32  C33  C3      0.00   0.0  0
 C6F  CONST_03  C33  N32  C9   C5      0.00   0.0  0
 C6F  CONST_04  C33  C3   N4   C5      0.00   0.0  0
 C6F  CONST_05  C14  C13  C12  C11     0.00   0.0  0
 C6F  CONST_06  C14  C28  C31  C11     0.00   0.0  0
 C6F  CONST_07  C28  C14  C13  C12     0.00   0.0  0
 C6F  CONST_08  C28  C31  C11  C12     0.00   0.0  0
 C6F  CONST_09  C13  C12  C11  C31     0.00   0.0  0
 C6F  CONST_10  C13  C14  C28  C31     0.00   0.0  0
 C6F  CONST_11  N32  C9   C5   N4      0.00   0.0  0
 C6F  CONST_12  N32  C33  C3   N4      0.00   0.0  0
 C6F  CONST_13  N15  C14  C13  C12   180.00   0.0  0
 C6F  CONST_14  N15  C14  C28  C31   180.00   0.0  0
 C6F  CONST_15  C5   N4   C3   C2    180.00   0.0  0
 C6F  CONST_16  N32  C33  C3   C2    180.00   0.0  0
 C6F  CONST_17  C6   C5   N4   C3    180.00   0.0  0
 C6F  CONST_18  N32  C9   C5   C6    180.00   0.0  0
 C6F  CONST_19  C13  C12  C11  N10   180.00   0.0  0
 C6F  CONST_20  C28  C31  C11  N10   180.00   0.0  0
 C6F  CONST_21  N4   C5   C9   N10   180.00   0.0  0
 C6F  CONST_22  C33  N32  C9   N10   180.00   0.0  0
 C6F  CONST_23  O29  C28  C31  C11   180.00   0.0  0
 C6F  CONST_24  C13  C14  C28  O29   180.00   0.0  0
 C6F  CONST_25  N15  C14  C28  O29     0.00   0.0  0
 C6F  CONST_26  N34  C33  C3   N4    180.00   0.0  0
 C6F  CONST_27  N34  C33  N32  C9    180.00   0.0  0
 C6F  CONST_28  C35  N34  C33  C3    180.00   0.0  0
 C6F  CONST_29  N32  C33  N34  C35     0.00   0.0  0
 C6F  CONST_30  H34  C13  C12  C11   180.00   0.0  0
 C6F  CONST_31  H22  C31  C11  C12   180.00   0.0  0
 C6F  CONST_32  H7   C12  C11  C31   180.00   0.0  0
 C6F  CONST_33  H46  N34  C33  C3      0.00   0.0  0
 C6F  CONST_34  H32  N8   C6   C5      0.00   0.0  0
 C6F  CONST_35  H33  N8   C6   C5    180.00   0.0  0
 C6F  Var_01    C13  C14  N15  C16    23.95  30.0  1
 C6F  Var_02    C19  C20  N15  C16    60.25  30.0  1
 C6F  Var_03    C14  N15  C16  C17   165.29  30.0  1
 C6F  Var_04    N15  C16  C17  C18    58.48  30.0  1
 C6F  Var_05    C23  C22  N21  C18  -170.94  30.0  1
 C6F  Var_06    C26  C27  N21  C18   170.30  30.0  1
 C6F  Var_07    N15  C20  C19  C18   -56.73  30.0  1
 C6F  Var_08    C27  C26  N24  C23   -57.28  30.0  1
 C6F  Var_09    O38  C39  C40  C35   -55.99  30.0  1
 C6F  Var_10    O38  C37  C36  C35    56.81  30.0  1
 C6F  Var_11    C40  C39  O38  C37    59.35  30.0  1
 C6F  Var_12    N24  C23  C22  N21   -58.50  30.0  1
 C6F  Var_13    N24  C26  C27  N21    58.23  30.0  1
 C6F  Var_14    C26  N24  C23  C22    57.42  30.0  1
 C6F  Var_15    C11  N10  C9   C5    179.58  30.0  2
 C6F  Var_16    C9   N10  C11  C12    27.37  30.0  2
 C6F  Var_17    N4   C3   C2   C1    -97.01  30.0  2
 C6F  Var_18    C14  C28  O29  C30  -178.50  30.0  2
 C6F  Var_19    O7   C6   C5   N4    178.45  30.0  2
 C6F  Var_20    H41  C25  N24  C23    59.79  30.0  3
 C6F  Var_21    H1   C1   C2   C3    -58.40  30.0  3
 C6F  Var_22    H19  C30  O29  C28   179.68  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
 C6F  chir_01  C18  C17  N21  C19  negativ
 C6F  chir_02  C35  N34  C40  C36  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
 C6F  plan-1  C2   0.020
 C6F  plan-1  C3   0.020
 C6F  plan-1  C5   0.020
 C6F  plan-1  C6   0.020
 C6F  plan-1  C33  0.020
 C6F  plan-1  N4   0.020
 C6F  plan-1  C9   0.020
 C6F  plan-1  N32  0.020
 C6F  plan-1  N34  0.020
 C6F  plan-1  N10  0.020
 C6F  plan-2  C11  0.020
 C6F  plan-2  C12  0.020
 C6F  plan-2  C31  0.020
 C6F  plan-2  C13  0.020
 C6F  plan-2  C14  0.020
 C6F  plan-2  N15  0.020
 C6F  plan-2  C28  0.020
 C6F  plan-2  H7   0.020
 C6F  plan-2  H22  0.020
 C6F  plan-2  H34  0.020
 C6F  plan-2  N10  0.020
 C6F  plan-2  O29  0.020
 C6F  plan-3  C5   0.020
 C6F  plan-3  C6   0.020
 C6F  plan-3  O7   0.020
 C6F  plan-3  N8   0.020
 C6F  plan-3  H32  0.020
 C6F  plan-3  H33  0.020
 C6F  plan-4  C33  0.020
 C6F  plan-4  C35  0.020
 C6F  plan-4  N34  0.020
 C6F  plan-4  H46  0.020

