# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 11:34:56 2020
#   Inital geometry file: a 192 line input string
#   Ligand name: ~{N}-[(2~{S})-1-[5-[2-[(4-cyanophenyl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxidanylidene-propan-2-yl]-4-(dimethylamino)-~{N}-methyl-but-2-enamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCNc1nc(Nc2ccc(cc2)C#N)ncc1C#CCCCNC(=O)[C@H](C)N(C)C(=O)\C=C\CN(C)C
#
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
 F6M  F6M  ~{N}-[(2~{S})-1-[5-[2-[(4-cyanophenyl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxidanylidene-propan-2-yl]-4-(dimethylamino)-~{N}-methyl-but-2-enamide  ligand  77  39  .  2022-07-25  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_F6M
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
 F6M  N3   N  NS    0  -0.264  -11.1111  -6.0255  -0.0609
 F6M  C11  C  CSP   0   0.047  -10.4975  -5.0486  -0.0771
 F6M  C8   C  CR6   0  -0.021   -9.7377  -3.8463  -0.0965
 F6M  C9   C  CR16  0  -0.230  -10.3783  -2.6045  -0.0789
 F6M  C10  C  CR16  0  -0.347   -9.6349  -1.4474  -0.0996
 F6M  C7   C  CR16  0  -0.230   -8.3449  -3.8933  -0.1339
 F6M  C6   C  CR16  0  -0.304   -7.5939  -2.7340  -0.1542
 F6M  C5   C  CR6   0   0.389   -8.2309  -1.4859  -0.1386
 F6M  N2   N  NH1   0  -0.766   -7.5873  -0.2682  -0.1605
 F6M  C4   C  CR6   0   0.609   -6.2590   0.0621  -0.1942
 F6M  N1   N  N     0  -0.522   -6.0414   1.3747  -0.2138
 F6M  C3   C  CR6   0   0.516   -4.7816   1.7912  -0.2442
 F6M  N8   N  NH1   0  -0.665   -4.5423   3.1015  -0.2688
 F6M  C2   C  CH2   0  -0.238   -5.5750   4.1166  -0.2637
 F6M  C1   C  CH2   0  -0.477   -4.9516   5.5015  -0.3291
 F6M  C31  C  CH3   0  -0.665   -6.0088   6.5947  -0.3269
 F6M  N4   N  N     0  -0.492   -5.3420  -0.8931  -0.2032
 F6M  C12  C  CR16  0  -0.028   -4.0781  -0.4755  -0.2319
 F6M  C13  C  CR6   0  -0.317   -3.7056   0.8506  -0.2521
 F6M  C14  C  CSP   0   0.121   -2.3545   1.2771  -0.2757
 F6M  C15  C  CSP   0   0.088   -1.2193   1.6871  -0.2934
 F6M  C16  C  CH2   0  -0.619    0.1609   2.1502  -0.2949
 F6M  C17  C  CH2   0  -0.482    1.1351   1.0659   0.1691
 F6M  C18  C  CH2   0  -0.235    2.5636   1.5847   0.1685
 F6M  N5   N  NH1   0  -0.649    3.4755   0.5433   0.5944
 F6M  C19  C  C     0   0.569    4.7858   0.7583   0.7765
 F6M  O1   O  O     0  -0.485    5.3068   1.8496   0.6088
 F6M  C20  C  CH1   0  -0.255    5.5857  -0.4730   1.2166
 F6M  C28  C  CH3   0  -0.666    5.0816  -1.0414   2.5441
 F6M  N6   N  NT    0  -0.457    7.0006  -0.1679   1.2357
 F6M  C27  C  CH3   0  -0.553    7.5293   0.6258   2.3338
 F6M  C21  C  C     0   0.566    7.7399  -0.4844   0.1451
 F6M  O2   O  O     0  -0.507    7.2482  -1.0246  -0.8418
 F6M  C22  C  C1    0  -0.391    9.1915  -0.1760   0.2030
 F6M  C23  C  C1    0  -0.166    9.9871  -0.4269  -0.8347
 F6M  C24  C  CH2   0  -0.326   11.4475  -0.1159  -0.8642
 F6M  N7   N  NT    0  -0.409   12.2304  -1.2613  -1.2847
 F6M  C25  C  CH3   0  -0.519   13.5882  -0.8805  -1.6098
 F6M  C26  C  CH3   0  -0.521   12.2089  -2.3155  -0.2924
 F6M  H1   H  HCR6  0   0.281  -11.4577  -2.5466  -0.0488
 F6M  H2   H  HCR6  0   0.283  -10.1447  -0.4919  -0.0845
 F6M  H3   H  HCR6  0   0.279   -7.8368  -4.8483  -0.1485
 F6M  H4   H  HCR6  0   0.300   -6.5193  -2.7969  -0.1820
 F6M  H5   H  HNH1  0   0.414   -8.1909   0.5410  -0.1494
 F6M  H6   H  HNH1  0   0.405   -3.5796   3.4015  -0.2880
 F6M  H7   H  HCH2  0   0.232   -6.2464   3.9695  -1.1146
 F6M  H8   H  HCH2  0   0.232   -6.1871   4.0243   0.6388
 F6M  H9   H  HCH2  0   0.233   -4.2773   5.6354   0.5213
 F6M  H10  H  HCH2  0   0.234   -4.3379   5.5789  -1.2308
 F6M  H11  H  HCH3  0   0.237   -5.5503   7.5822  -0.3716
 F6M  H12  H  HCH3  0   0.224   -6.6767   6.5005  -1.1842
 F6M  H13  H  HCH3  0   0.224   -6.6187   6.5535   0.5769
 F6M  H14  H  HCR6  0   0.270   -3.3151  -1.2457  -0.2379
 F6M  H15  H  HCH2  0   0.271    0.4328   2.4874  -1.2994
 F6M  H16  H  HCH2  0   0.272    0.2407   3.0254   0.3564
 F6M  H17  H  HCH2  0   0.251    0.8620   0.7331   1.1731
 F6M  H18  H  HCH2  0   0.249    1.0548   0.2001  -0.4931
 F6M  H19  H  HCH2  0   0.236    2.8317   1.9375  -0.8322
 F6M  H20  H  HCH2  0   0.239    2.6469   2.4410   0.8422
 F6M  H21  H  HNH1  0   0.403    3.1142  -0.3935   0.6813
 F6M  H22  H  HCH1  0   0.295    5.4385  -1.2433   0.4590
 F6M  H23  H  HCH3  0   0.255    5.7271  -1.8567   2.8688
 F6M  H24  H  HCH3  0   0.240    5.0312  -0.2991   3.3394
 F6M  H25  H  HCH3  0   0.249    4.0806  -1.4534   2.4229
 F6M  H26  H  HCH3  0   0.249    8.2318   0.0596   2.9467
 F6M  H27  H  HCH3  0   0.256    8.0199   1.5312   1.9808
 F6M  H28  H  HCH3  0   0.265    6.7162   0.9433   2.9778
 F6M  H29  H  H     0   0.272    9.6203   0.2453   1.1033
 F6M  H31  H  H     0   0.259    9.5761  -0.8659  -1.7386
 F6M  H33  H  HCH2  0   0.256   11.6004   0.6834  -1.5972
 F6M  H34  H  HCH2  0   0.212   11.7736   0.2849   0.1107
 F6M  H36  H  HCH3  0   0.193   14.1441  -0.4705  -0.7520
 F6M  H37  H  HCH3  0   0.235   14.1394  -1.7484  -1.9748
 F6M  H38  H  HCH3  0   0.234   13.5905  -0.1290  -2.4005
 F6M  H39  H  HCH3  0   0.237   11.1861  -2.6395  -0.0974
 F6M  H40  H  HCH3  0   0.235   12.7649  -3.1799  -0.6570
 F6M  H41  H  HCH3  0   0.193   12.6522  -2.0098   0.6684

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
 F6M  C1   C31  single    1.521  0.020  1.521
 F6M  C1   C2   single    1.520  0.020  1.520
 F6M  N3   C11  triple    1.154  0.020  1.154
 F6M  C2   N8   single    1.448  0.020  1.448
 F6M  C11  C8   single    1.422  0.020  1.422
 F6M  C9   C8   aromatic  1.397  0.020  1.397
 F6M  C9   C10  aromatic  1.375  0.020  1.375
 F6M  N8   C3   single    1.332  0.020  1.332
 F6M  C8   C7   aromatic  1.394  0.020  1.394
 F6M  C10  C5   aromatic  1.405  0.020  1.405
 F6M  C3   N1   aromatic  1.327  0.020  1.327
 F6M  C3   C13  aromatic  1.429  0.020  1.429
 F6M  N1   C4   aromatic  1.331  0.020  1.331
 F6M  C7   C6   aromatic  1.381  0.020  1.381
 F6M  C16  C15  single    1.456  0.020  1.456
 F6M  C16  C17  single    1.530  0.020  1.530
 F6M  C15  C14  triple    1.207  0.020  1.207
 F6M  C5   C6   aromatic  1.401  0.020  1.401
 F6M  C5   N2   single    1.378  0.020  1.378
 F6M  C14  C13  single    1.417  0.020  1.417
 F6M  C13  C12  aromatic  1.378  0.020  1.378
 F6M  C4   N2   single    1.369  0.020  1.369
 F6M  C4   N4   aromatic  1.324  0.020  1.324
 F6M  C17  C18  single    1.520  0.020  1.520
 F6M  C18  N5   single    1.448  0.020  1.448
 F6M  C12  N4   aromatic  1.331  0.020  1.331
 F6M  N5   C19  single    1.340  0.020  1.340
 F6M  O1   C19  double    1.221  0.020  1.221
 F6M  C19  C20  single    1.533  0.020  1.533
 F6M  C27  N6   single    1.454  0.020  1.454
 F6M  C28  C20  single    1.529  0.020  1.529
 F6M  C20  N6   single    1.447  0.020  1.447
 F6M  N6   C21  single    1.355  0.020  1.355
 F6M  C21  C22  single    1.485  0.020  1.485
 F6M  C21  O2   double    1.228  0.020  1.228
 F6M  C22  C23  double    1.331  0.020  1.331
 F6M  C23  C24  single    1.493  0.020  1.493
 F6M  C24  N7   single    1.450  0.020  1.450
 F6M  N7   C26  single    1.448  0.020  1.448
 F6M  N7   C25  single    1.447  0.020  1.447
 F6M  C9   H1   single    0.930  0.020  1.080
 F6M  C10  H2   single    0.930  0.020  1.080
 F6M  C7   H3   single    0.930  0.020  1.080
 F6M  C6   H4   single    0.930  0.020  1.080
 F6M  N2   H5   single    0.860  0.020  1.020
 F6M  N8   H6   single    0.860  0.020  1.020
 F6M  C2   H7   single    0.970  0.020  1.090
 F6M  C2   H8   single    0.970  0.020  1.090
 F6M  C1   H9   single    0.970  0.020  1.090
 F6M  C1   H10  single    0.970  0.020  1.090
 F6M  C31  H11  single    0.970  0.020  1.090
 F6M  C31  H12  single    0.970  0.020  1.090
 F6M  C31  H13  single    0.970  0.020  1.090
 F6M  C12  H14  single    0.930  0.020  1.080
 F6M  C16  H15  single    0.970  0.020  1.090
 F6M  C16  H16  single    0.970  0.020  1.090
 F6M  C17  H17  single    0.970  0.020  1.090
 F6M  C17  H18  single    0.970  0.020  1.090
 F6M  C18  H19  single    0.970  0.020  1.090
 F6M  C18  H20  single    0.970  0.020  1.090
 F6M  N5   H21  single    0.860  0.020  1.020
 F6M  C20  H22  single    0.970  0.020  1.090
 F6M  C28  H23  single    0.970  0.020  1.090
 F6M  C28  H24  single    0.970  0.020  1.090
 F6M  C28  H25  single    0.970  0.020  1.090
 F6M  C27  H26  single    0.970  0.020  1.090
 F6M  C27  H27  single    0.970  0.020  1.090
 F6M  C27  H28  single    0.970  0.020  1.090
 F6M  C22  H29  single    0.930  0.020  1.080
 F6M  C23  H31  single    0.930  0.020  1.080
 F6M  C24  H33  single    0.970  0.020  1.090
 F6M  C24  H34  single    0.970  0.020  1.090
 F6M  C25  H36  single    0.970  0.020  1.090
 F6M  C25  H37  single    0.970  0.020  1.090
 F6M  C25  H38  single    0.970  0.020  1.090
 F6M  C26  H39  single    0.970  0.020  1.090
 F6M  C26  H40  single    0.970  0.020  1.090
 F6M  C26  H41  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
 F6M  C8   C11  N3   180.00  3.000
 F6M  C7   C8   C9   119.23  3.000
 F6M  C7   C8   C11  120.37  3.000
 F6M  C9   C8   C11  120.40  3.000
 F6M  H1   C9   C10  119.67  3.000
 F6M  H1   C9   C8   120.36  3.000
 F6M  C10  C9   C8   119.97  3.000
 F6M  H2   C10  C5   119.67  3.000
 F6M  H2   C10  C9   119.17  3.000
 F6M  C5   C10  C9   121.16  3.000
 F6M  H3   C7   C6   119.03  3.000
 F6M  H3   C7   C8   119.96  3.000
 F6M  C6   C7   C8   121.01  3.000
 F6M  H4   C6   C5   120.40  3.000
 F6M  H4   C6   C7   119.59  3.000
 F6M  C5   C6   C7   120.01  3.000
 F6M  N2   C5   C6   125.08  3.000
 F6M  N2   C5   C10  116.30  3.000
 F6M  C6   C5   C10  118.62  3.000
 F6M  H5   N2   C4   112.77  3.000
 F6M  H5   N2   C5   115.40  3.000
 F6M  C4   N2   C5   131.83  3.000
 F6M  N4   C4   N1   126.74  3.000
 F6M  N4   C4   N2   119.87  3.000
 F6M  N1   C4   N2   113.39  3.000
 F6M  C3   N1   C4   117.72  3.000
 F6M  C13  C3   N8   120.80  3.000
 F6M  C13  C3   N1   120.54  3.000
 F6M  N8   C3   N1   118.66  3.000
 F6M  H6   N8   C2   118.18  3.000
 F6M  H6   N8   C3   117.67  3.000
 F6M  C2   N8   C3   124.15  3.000
 F6M  H8   C2   H7   106.67  3.000
 F6M  H8   C2   C1   109.98  3.000
 F6M  H7   C2   C1   109.92  3.000
 F6M  H8   C2   N8   110.04  3.000
 F6M  H7   C2   N8   109.92  3.000
 F6M  C1   C2   N8   110.25  3.000
 F6M  H10  C1   H9   106.65  3.000
 F6M  H10  C1   C31  109.91  3.000
 F6M  H9   C1   C31  109.85  3.000
 F6M  H10  C1   C2   109.28  3.000
 F6M  H9   C1   C2   109.32  3.000
 F6M  C31  C1   C2   111.70  3.000
 F6M  H13  C31  H12  107.78  3.000
 F6M  H13  C31  H11  107.66  3.000
 F6M  H12  C31  H11  107.67  3.000
 F6M  H13  C31  C1   111.27  3.000
 F6M  H12  C31  C1   111.25  3.000
 F6M  H11  C31  C1   111.03  3.000
 F6M  C12  N4   C4   115.55  3.000
 F6M  H14  C12  C13  119.57  3.000
 F6M  H14  C12  N4   116.45  3.000
 F6M  C13  C12  N4   123.98  3.000
 F6M  C14  C13  C12  123.22  3.000
 F6M  C12  C13  C3   115.46  3.000
 F6M  C14  C13  C3   121.32  3.000
 F6M  C15  C14  C13  180.00  3.000
 F6M  C16  C15  C14  180.00  3.000
 F6M  H16  C16  H15  106.38  3.000
 F6M  H16  C16  C17  109.88  3.000
 F6M  H15  C16  C17  109.79  3.000
 F6M  H16  C16  C15  108.85  3.000
 F6M  H15  C16  C15  109.55  3.000
 F6M  C17  C16  C15  112.21  3.000
 F6M  H18  C17  H17  107.29  3.000
 F6M  H18  C17  C18  109.83  3.000
 F6M  H17  C17  C18  109.84  3.000
 F6M  H18  C17  C16  109.32  3.000
 F6M  H17  C17  C16  109.60  3.000
 F6M  C18  C17  C16  110.89  3.000
 F6M  H20  C18  H19  107.00  3.000
 F6M  H20  C18  N5   109.52  3.000
 F6M  H19  C18  N5   110.28  3.000
 F6M  H20  C18  C17  109.81  3.000
 F6M  H19  C18  C17  109.92  3.000
 F6M  N5   C18  C17  110.26  3.000
 F6M  H21  N5   C19  119.20  3.000
 F6M  H21  N5   C18  117.91  3.000
 F6M  C19  N5   C18  122.69  3.000
 F6M  C20  C19  O1   122.33  3.000
 F6M  C20  C19  N5   114.85  3.000
 F6M  O1   C19  N5   122.81  3.000
 F6M  H22  C20  N6   106.86  3.000
 F6M  H22  C20  C28  107.22  3.000
 F6M  N6   C20  C28  112.90  3.000
 F6M  H22  C20  C19  107.31  3.000
 F6M  N6   C20  C19  110.15  3.000
 F6M  C28  C20  C19  112.07  3.000
 F6M  H25  C28  H24  107.26  3.000
 F6M  H25  C28  H23  107.13  3.000
 F6M  H24  C28  H23  108.66  3.000
 F6M  H25  C28  C20  110.30  3.000
 F6M  H24  C28  C20  113.31  3.000
 F6M  H23  C28  C20  109.96  3.000
 F6M  C21  N6   C27  122.46  3.000
 F6M  C21  N6   C20  118.26  3.000
 F6M  C27  N6   C20  118.71  3.000
 F6M  H28  C27  H27  106.67  3.000
 F6M  H28  C27  H26  107.52  3.000
 F6M  H27  C27  H26  108.89  3.000
 F6M  H28  C27  N6   109.60  3.000
 F6M  H27  C27  N6   111.89  3.000
 F6M  H26  C27  N6   112.03  3.000
 F6M  C22  C21  O2   120.94  3.000
 F6M  O2   C21  N6   122.09  3.000
 F6M  C22  C21  N6   116.96  3.000
 F6M  H29  C22  C23  119.00  3.000
 F6M  H29  C22  C21  120.03  3.000
 F6M  C23  C22  C21  120.97  3.000
 F6M  H31  C23  C24  115.97  3.000
 F6M  H31  C23  C22  119.92  3.000
 F6M  C24  C23  C22  124.09  3.000
 F6M  H34  C24  H33  106.56  3.000
 F6M  H34  C24  N7   112.56  3.000
 F6M  H33  C24  N7   107.88  3.000
 F6M  H34  C24  C23  110.32  3.000
 F6M  H33  C24  C23  107.56  3.000
 F6M  N7   C24  C23  111.67  3.000
 F6M  C26  N7   C25  111.07  3.000
 F6M  C25  N7   C24  111.34  3.000
 F6M  C26  N7   C24  111.62  3.000
 F6M  H38  C25  H37  107.73  3.000
 F6M  H38  C25  H36  107.88  3.000
 F6M  H37  C25  H36  107.56  3.000
 F6M  H38  C25  N7   110.25  3.000
 F6M  H37  C25  N7   109.87  3.000
 F6M  H36  C25  N7   113.36  3.000
 F6M  H41  C26  H40  107.83  3.000
 F6M  H41  C26  H39  107.70  3.000
 F6M  H40  C26  H39  107.61  3.000
 F6M  H41  C26  N7   112.95  3.000
 F6M  H40  C26  N7   109.90  3.000
 F6M  H39  C26  N7   110.66  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
 F6M  CONST_01  C5   C10  C9   C8      0.00   0.0  0
 F6M  CONST_02  C5   C6   C7   C8      0.00   0.0  0
 F6M  CONST_03  C6   C7   C8   C9      0.00   0.0  0
 F6M  CONST_04  C6   C5   C10  C9      0.00   0.0  0
 F6M  CONST_05  C7   C8   C9   C10     0.00   0.0  0
 F6M  CONST_06  C7   C6   C5   C10     0.00   0.0  0
 F6M  CONST_07  C13  C3   N1   C4      0.00   0.0  0
 F6M  CONST_08  C13  C12  N4   C4      0.00   0.0  0
 F6M  CONST_09  C12  C13  C3   N1      0.00   0.0  0
 F6M  CONST_10  C12  N4   C4   N1      0.00   0.0  0
 F6M  CONST_11  N4   C4   N1   C3      0.00   0.0  0
 F6M  CONST_12  N4   C12  C13  C3      0.00   0.0  0
 F6M  CONST_13  C10  C9   C8   C11   180.00   0.0  0
 F6M  CONST_14  C6   C7   C8   C11   180.00   0.0  0
 F6M  CONST_15  N2   C5   C10  C9    180.00   0.0  0
 F6M  CONST_16  N2   C5   C6   C7    180.00   0.0  0
 F6M  CONST_17  C3   N1   C4   N2    180.00   0.0  0
 F6M  CONST_18  C12  N4   C4   N2    180.00   0.0  0
 F6M  CONST_19  N8   C3   N1   C4    180.00   0.0  0
 F6M  CONST_20  C14  C13  C3   N1    180.00   0.0  0
 F6M  CONST_21  C12  C13  C3   N8    180.00   0.0  0
 F6M  CONST_22  C14  C13  C12  N4    180.00   0.0  0
 F6M  CONST_23  H2   C10  C9   C8    180.00   0.0  0
 F6M  CONST_24  H4   C6   C7   C8    180.00   0.0  0
 F6M  CONST_25  H3   C7   C8   C9    180.00   0.0  0
 F6M  CONST_26  H1   C9   C8   C7    180.00   0.0  0
 F6M  CONST_27  H14  C12  N4   C4    180.00   0.0  0
 F6M  CONST_28  C2   N8   C3   N1      0.00   0.0  0
 F6M  CONST_29  C13  C3   N8   C2    180.00   0.0  0
 F6M  CONST_30  H6   N8   C3   N1    180.00   0.0  0
 F6M  CONST_31  O1   C19  N5   C18     0.00   0.0  0
 F6M  CONST_32  C20  C19  N5   C18   180.00   0.0  0
 F6M  CONST_33  C22  C21  N6   C20   180.00   0.0  0
 F6M  CONST_34  O2   C21  N6   C20     0.00   0.0  0
 F6M  CONST_35  C22  C21  N6   C27     0.00   0.0  0
 F6M  CONST_36  O2   C21  N6   C27   180.00   0.0  0
 F6M  CONST_37  H21  N5   C19  O1    180.00   0.0  0
 F6M  Var_01    C4   N2   C5   C10   179.76  30.0  2
 F6M  Var_02    N1   C4   N2   C5    179.65  30.0  2
 F6M  Var_03    C1   C2   N8   C3   -178.71  30.0  2
 F6M  Var_04    C24  C23  C22  C21   178.51   0.0  2
 F6M  Var_05    C31  C1   C2   N8    179.95  30.0  1
 F6M  Var_06    C17  C16  C15  C14    11.81  30.0  1
 F6M  Var_07    C18  C17  C16  C15  -179.47  30.0  3
 F6M  Var_08    N5   C18  C17  C16  -179.33  30.0  3
 F6M  Var_09    C19  N5   C18  C17  -175.09  30.0  3
 F6M  Var_10    C23  C22  C21  N6   -178.54  30.0  2
 F6M  Var_11    N7   C24  C23  C22   129.61  30.0  3
 F6M  Var_12    C26  N7   C24  C23   -68.56  30.0  3
 F6M  Var_13    H11  C31  C1   C2    179.86  30.0  3
 F6M  Var_14    H26  C27  N6   C20   115.29  30.0  3
 F6M  Var_15    H39  C26  N7   C24    58.57  30.0  3
 F6M  Var_16    H36  C25  N7   C24    62.73  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
 F6M  chir_01  C20  C19  C28  N6  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
 F6M  plan-1  N3   0.020
 F6M  plan-1  C11  0.020
 F6M  plan-1  C8   0.020
 F6M  plan-1  C9   0.020
 F6M  plan-1  C10  0.020
 F6M  plan-1  C7   0.020
 F6M  plan-1  C6   0.020
 F6M  plan-1  C5   0.020
 F6M  plan-1  N2   0.020
 F6M  plan-1  H1   0.020
 F6M  plan-1  H2   0.020
 F6M  plan-1  H3   0.020
 F6M  plan-1  H4   0.020
 F6M  plan-2  C21  0.020
 F6M  plan-2  C22  0.020
 F6M  plan-2  C23  0.020
 F6M  plan-2  C24  0.020
 F6M  plan-2  H29  0.020
 F6M  plan-2  H31  0.020
 F6M  plan-3  N2   0.020
 F6M  plan-3  C4   0.020
 F6M  plan-3  N1   0.020
 F6M  plan-3  C3   0.020
 F6M  plan-3  N8   0.020
 F6M  plan-3  N4   0.020
 F6M  plan-3  C12  0.020
 F6M  plan-3  C13  0.020
 F6M  plan-3  C14  0.020
 F6M  plan-3  C15  0.020
 F6M  plan-3  H14  0.020
 F6M  plan-4  C18  0.020
 F6M  plan-4  N5   0.020
 F6M  plan-4  C19  0.020
 F6M  plan-4  O1   0.020
 F6M  plan-4  C20  0.020
 F6M  plan-4  H21  0.020
 F6M  plan-5  C20  0.020
 F6M  plan-5  N6   0.020
 F6M  plan-5  C27  0.020
 F6M  plan-5  C21  0.020
 F6M  plan-5  O2   0.020
 F6M  plan-5  C22  0.020
 F6M  plan-6  C3   0.020
 F6M  plan-6  N8   0.020
 F6M  plan-6  C2   0.020
 F6M  plan-6  H6   0.020

