# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 30 08:04:29 2022
#   Inital geometry file: a 149 line input string
#   Ligand name: 2-[[11-ethanoyl-4-(furan-2-ylmethyl)-3-oxidanylidene-8-thia-4,6,11-triazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-~{N}-(2-methylpyridin-3-yl)ethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)N1CCc2c(C1)sc3N=C(SCC(=O)Nc4cccnc4C)N(Cc5occc5)C(=O)c23
#
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
 8M6  8M6  "2-[[11-ethanoyl-4-(furan-2-ylmethyl)-3-oxidanylidene-8-thia-4,6,11-triazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-~{N}-(2-methylpyridin-3-yl)ethanamide"
  ligand  58  35  .  2022-09-16  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_8M6
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
 8M6  N1   N  N     0  -0.444  17.0429   3.9308   8.0076
 8M6  N3   N  NT    0  -0.451  13.0953   6.4868  11.9141
 8M6  C4   C  CR6   0   0.572  14.7239   2.4973   8.8355
 8M6  C5   C  CR5   0  -0.295  14.9393   5.7516  10.5755
 8M6  C6   C  CR5   0   0.217  14.3219   4.5666  10.3344
 8M6  C7   C  CH2   0  -0.322  14.4583   6.7939  11.5368
 8M6  C8   C  CH2   0  -0.342  12.8878   5.0956  12.2721
 8M6  C10  C  C     0   0.521  12.1098   7.4014  11.7347
 8M6  C13  C  CR5   0   0.384  14.8768   0.6959   6.0239
 8M6  C15  C  CR15  0  -0.332  14.2426   0.4775   3.9021
 8M6  C17  C  CH2   0  -0.723  19.0195   3.3665   6.1526
 8M6  C20  C  CR6   0   0.244  17.7271   7.5909   4.9361
 8M6  C21  C  CR16  0  -0.075  18.2520   8.9903   3.1924
 8M6  C22  C  CR16  0  -0.333  19.3980   8.2826   2.8722
 8M6  C24  C  CH3   0  -0.736  16.8085   7.2911   6.0775
 8M6  C1   C  CR6   0   0.355  16.7803   2.7477   7.5607
 8M6  C2   C  CR56  0  -0.031  16.1758   4.4229   8.9099
 8M6  C3   C  CR56  0  -0.058  15.0370   3.7945   9.3638
 8M6  N2   N  NR6   0  -0.555  15.6972   2.0056   7.9380
 8M6  S1   S  S2    0   0.249  16.3895   5.9631   9.6509
 8M6  C9   C  CH2   0  -0.492  13.0678   4.1878  11.0607
 8M6  C11  C  CH3   0  -0.805  10.6991   6.9583  12.0420
 8M6  O1   O  O     0  -0.490  12.3450   8.5394  11.3549
 8M6  C12  C  CH2   0  -0.482  15.4728   0.6673   7.3836
 8M6  O2   O  O     0  -0.402  13.7323   1.3901   5.8571
 8M6  C14  C  CR15  0  -0.001  13.3591   1.2564   4.5673
 8M6  C16  C  CR15  0  -0.362  15.2407   0.1141   4.8564
 8M6  S2   S  S2    0   0.119  17.8717   2.0147   6.4007
 8M6  C18  C  C     0   0.570  18.4079   4.5254   5.3799
 8M6  O3   O  O     0  -0.443  17.3827   4.4259   4.7407
 8M6  N4   N  NH1   0  -0.738  19.1459   5.6573   5.4404
 8M6  C19  C  CR6   0   0.208  18.8494   6.7989   4.6633
 8M6  N5   N  N     0  -0.422  17.4467   8.6584   4.1933
 8M6  C23  C  CR16  0  -0.165  19.6941   7.1589   3.6251
 8M6  O4   O  O     0  -0.448  13.7394   1.8353   9.1033
 8M6  H1   H  HCH2  0   0.271  15.0979   6.8151  12.4265
 8M6  H2   H  HCH2  0   0.283  14.4931   7.7862  11.0914
 8M6  H3   H  HCH2  0   0.283  11.9067   4.9536  12.7149
 8M6  H4   H  HCH2  0   0.264  13.6204   4.8321  13.0399
 8M6  H5   H  HCR5  0   0.264  14.1983   0.2011   2.8614
 8M6  H6   H  HCH2  0   0.345  19.8259   2.9319   5.5543
 8M6  H7   H  HCH2  0   0.321  19.4552   3.6887   7.0978
 8M6  H8   H  HCR6  0   0.262  17.9745   9.8709   2.6234
 8M6  H9   H  HCR6  0   0.271  20.0325   8.5957   2.0548
 8M6  H10  H  HCH3  0   0.252  16.2521   8.1847   6.3524
 8M6  H11  H  HCH3  0   0.255  16.0885   6.5142   5.8158
 8M6  H12  H  HCH3  0   0.243  17.3584   6.9381   6.9490
 8M6  H13  H  HCH2  0   0.257  12.2043   4.2694  10.3942
 8M6  H14  H  HCH2  0   0.259  13.1102   3.1497  11.3916
 8M6  H15  H  HCH3  0   0.269  10.0188   7.7787  11.8298
 8M6  H16  H  HCH3  0   0.266  10.4017   6.0987  11.4400
 8M6  H17  H  HCH3  0   0.268  10.5829   6.6801  13.0904
 8M6  H18  H  HCH2  0   0.319  14.8278   0.1381   8.0831
 8M6  H19  H  HCH2  0   0.316  16.4120   0.1135   7.3590
 8M6  H20  H  HCR5  0   0.279  12.4576   1.7668   4.2688
 8M6  H21  H  HCR5  0   0.265  16.1181  -0.4907   4.6924
 8M6  H22  H  HNH1  0   0.416  20.0423   5.6289   5.9054
 8M6  H23  H  HCR6  0   0.280  20.5705   6.5602   3.4098

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
 8M6  C21  C22  aromatic  1.384  0.020  1.384
 8M6  C21  N5   aromatic  1.327  0.020  1.327
 8M6  C22  C23  aromatic  1.385  0.020  1.385
 8M6  N5   C20  aromatic  1.330  0.020  1.330
 8M6  O3   C18  double    1.212  0.020  1.212
 8M6  C23  C19  aromatic  1.386  0.020  1.386
 8M6  C20  C19  aromatic  1.400  0.020  1.400
 8M6  C20  C24  single    1.496  0.020  1.496
 8M6  C19  N4   single    1.412  0.020  1.412
 8M6  C18  N4   single    1.353  0.020  1.353
 8M6  C18  C17  single    1.521  0.020  1.521
 8M6  C15  C16  aromatic  1.428  0.020  1.428
 8M6  C15  C14  aromatic  1.353  0.020  1.353
 8M6  C16  C13  aromatic  1.354  0.020  1.354
 8M6  S2   C17  single    1.791  0.020  1.791
 8M6  S2   C1   single    1.753  0.020  1.753
 8M6  C14  O2   aromatic  1.349  0.020  1.349
 8M6  C13  O2   aromatic  1.349  0.020  1.349
 8M6  C13  C12  single    1.485  0.020  1.485
 8M6  C1   N1   double    1.292  0.020  1.292
 8M6  C1   N2   single    1.366  0.020  1.366
 8M6  N1   C2   single    1.345  0.020  1.345
 8M6  C12  N2   single    1.466  0.020  1.466
 8M6  N2   C4   single    1.412  0.020  1.412
 8M6  C2   S1   aromatic  1.723  0.020  1.723
 8M6  C2   C3   aromatic  1.378  0.020  1.378
 8M6  S1   C5   aromatic  1.733  0.020  1.733
 8M6  C4   C3   single    1.435  0.020  1.435
 8M6  C4   O4   double    1.216  0.020  1.216
 8M6  C3   C6   aromatic  1.432  0.020  1.432
 8M6  C5   C6   aromatic  1.358  0.020  1.358
 8M6  C5   C7   single    1.497  0.020  1.497
 8M6  C6   C9   single    1.498  0.020  1.498
 8M6  C7   N3   single    1.447  0.020  1.447
 8M6  C9   C8   single    1.524  0.020  1.524
 8M6  O1   C10  double    1.223  0.020  1.223
 8M6  N3   C10  single    1.356  0.020  1.356
 8M6  N3   C8   single    1.451  0.020  1.451
 8M6  C10  C11  single    1.510  0.020  1.510
 8M6  C7   H1   single    0.970  0.020  1.090
 8M6  C7   H2   single    0.970  0.020  1.090
 8M6  C8   H3   single    0.970  0.020  1.090
 8M6  C8   H4   single    0.970  0.020  1.090
 8M6  C15  H5   single    0.930  0.020  1.080
 8M6  C17  H6   single    0.970  0.020  1.090
 8M6  C17  H7   single    0.970  0.020  1.090
 8M6  C21  H8   single    0.930  0.020  1.080
 8M6  C22  H9   single    0.930  0.020  1.080
 8M6  C24  H10  single    0.970  0.020  1.090
 8M6  C24  H11  single    0.970  0.020  1.090
 8M6  C24  H12  single    0.970  0.020  1.090
 8M6  C9   H13  single    0.970  0.020  1.090
 8M6  C9   H14  single    0.970  0.020  1.090
 8M6  C11  H15  single    0.970  0.020  1.090
 8M6  C11  H16  single    0.970  0.020  1.090
 8M6  C11  H17  single    0.970  0.020  1.090
 8M6  C12  H18  single    0.970  0.020  1.090
 8M6  C12  H19  single    0.970  0.020  1.090
 8M6  C14  H20  single    0.930  0.020  1.080
 8M6  C16  H21  single    0.930  0.020  1.080
 8M6  N4   H22  single    0.860  0.020  1.020
 8M6  C23  H23  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
 8M6  C2   N1   C1   115.86  3.000
 8M6  C10  N3   C8   125.10  3.000
 8M6  C8   N3   C7   113.73  3.000
 8M6  C10  N3   C7   120.45  3.000
 8M6  O4   C4   N2   120.55  3.000
 8M6  O4   C4   C3   125.98  3.000
 8M6  N2   C4   C3   113.47  3.000
 8M6  S1   C5   C7   121.77  3.000
 8M6  C7   C5   C6   125.13  3.000
 8M6  S1   C5   C6   113.10  3.000
 8M6  C9   C6   C3   127.63  3.000
 8M6  C9   C6   C5   121.02  3.000
 8M6  C3   C6   C5   111.34  3.000
 8M6  H2   C7   H1   107.21  3.000
 8M6  H2   C7   C5   111.20  3.000
 8M6  H1   C7   C5   110.32  3.000
 8M6  H2   C7   N3   109.29  3.000
 8M6  H1   C7   N3   110.01  3.000
 8M6  C5   C7   N3   108.80  3.000
 8M6  H4   C8   H3   106.71  3.000
 8M6  H4   C8   C9   109.59  3.000
 8M6  H3   C8   C9   110.66  3.000
 8M6  H4   C8   N3   107.96  3.000
 8M6  H3   C8   N3   110.81  3.000
 8M6  C9   C8   N3   110.97  3.000
 8M6  O1   C10  C11  121.07  3.000
 8M6  C11  C10  N3   117.00  3.000
 8M6  O1   C10  N3   121.93  3.000
 8M6  C16  C13  O2   110.03  3.000
 8M6  O2   C13  C12  117.63  3.000
 8M6  C16  C13  C12  132.32  3.000
 8M6  H5   C15  C16  127.50  3.000
 8M6  H5   C15  C14  126.57  3.000
 8M6  C16  C15  C14  105.93  3.000
 8M6  H7   C17  H6   107.29  3.000
 8M6  H7   C17  C18  112.09  3.000
 8M6  H6   C17  C18  108.73  3.000
 8M6  H7   C17  S2   111.06  3.000
 8M6  H6   C17  S2   104.38  3.000
 8M6  C18  C17  S2   112.82  3.000
 8M6  N5   C20  C19  120.93  3.000
 8M6  C19  C20  C24  121.84  3.000
 8M6  N5   C20  C24  117.23  3.000
 8M6  H8   C21  N5   116.33  3.000
 8M6  H8   C21  C22  120.37  3.000
 8M6  N5   C21  C22  123.30  3.000
 8M6  H9   C22  C23  121.37  3.000
 8M6  H9   C22  C21  120.84  3.000
 8M6  C23  C22  C21  117.78  3.000
 8M6  H12  C24  H11  107.11  3.000
 8M6  H12  C24  H10  108.80  3.000
 8M6  H11  C24  H10  107.94  3.000
 8M6  H12  C24  C20  111.44  3.000
 8M6  H11  C24  C20  111.41  3.000
 8M6  H10  C24  C20  110.02  3.000
 8M6  S2   C1   N2   116.69  3.000
 8M6  N2   C1   N1   124.28  3.000
 8M6  S2   C1   N1   119.03  3.000
 8M6  S1   C2   C3   111.63  3.000
 8M6  C3   C2   N1   125.96  3.000
 8M6  S1   C2   N1   122.40  3.000
 8M6  C2   C3   C6   112.98  3.000
 8M6  C6   C3   C4   128.91  3.000
 8M6  C2   C3   C4   118.12  3.000
 8M6  C12  N2   C1   120.85  3.000
 8M6  C12  N2   C4   116.92  3.000
 8M6  C1   N2   C4   122.20  3.000
 8M6  C2   S1   C5    90.95  3.000
 8M6  H14  C9   H13  106.66  3.000
 8M6  H14  C9   C8   109.30  3.000
 8M6  H13  C9   C8   110.28  3.000
 8M6  H14  C9   C6   110.81  3.000
 8M6  H13  C9   C6   110.28  3.000
 8M6  C8   C9   C6   109.48  3.000
 8M6  H17  C11  H16  107.48  3.000
 8M6  H17  C11  H15  108.27  3.000
 8M6  H16  C11  H15  108.45  3.000
 8M6  H17  C11  C10  111.71  3.000
 8M6  H16  C11  C10  111.94  3.000
 8M6  H15  C11  C10  108.88  3.000
 8M6  H19  C12  H18  106.13  3.000
 8M6  H19  C12  N2   109.90  3.000
 8M6  H18  C12  N2   106.94  3.000
 8M6  H19  C12  C13  109.56  3.000
 8M6  H18  C12  C13  111.09  3.000
 8M6  N2   C12  C13  112.97  3.000
 8M6  C14  O2   C13  107.57  3.000
 8M6  H20  C14  O2   116.68  3.000
 8M6  H20  C14  C15  133.05  3.000
 8M6  O2   C14  C15  110.27  3.000
 8M6  H21  C16  C15  127.58  3.000
 8M6  H21  C16  C13  126.22  3.000
 8M6  C15  C16  C13  106.20  3.000
 8M6  C1   S2   C17  100.08  3.000
 8M6  N4   C18  O3   123.62  3.000
 8M6  N4   C18  C17  113.29  3.000
 8M6  O3   C18  C17  123.05  3.000
 8M6  H22  N4   C19  117.53  3.000
 8M6  H22  N4   C18  118.76  3.000
 8M6  C19  N4   C18  122.50  3.000
 8M6  C23  C19  N4   119.61  3.000
 8M6  N4   C19  C20  121.21  3.000
 8M6  C23  C19  C20  119.17  3.000
 8M6  C21  N5   C20  119.60  3.000
 8M6  H23  C23  C19  119.90  3.000
 8M6  H23  C23  C22  120.90  3.000
 8M6  C19  C23  C22  119.20  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
 8M6  CONST_01  C3   C2   S1   C5      0.00   0.0  0
 8M6  CONST_02  C2   C3   C6   C5      0.00   0.0  0
 8M6  CONST_03  S1   C2   C3   C6      0.00   0.0  0
 8M6  CONST_04  C2   S1   C5   C6      0.00   0.0  0
 8M6  CONST_05  C14  C15  C16  C13     0.00   0.0  0
 8M6  CONST_06  C15  C14  O2   C13     0.00   0.0  0
 8M6  CONST_07  O2   C13  C16  C15     0.00   0.0  0
 8M6  CONST_08  C22  C21  N5   C20     0.00   0.0  0
 8M6  CONST_09  C22  C23  C19  C20     0.00   0.0  0
 8M6  CONST_10  C19  C23  C22  C21     0.00   0.0  0
 8M6  CONST_11  C19  C20  N5   C21     0.00   0.0  0
 8M6  CONST_12  S1   C5   C6   C3      0.00   0.0  0
 8M6  CONST_13  C16  C15  C14  O2      0.00   0.0  0
 8M6  CONST_14  C16  C13  O2   C14     0.00   0.0  0
 8M6  CONST_15  C23  C22  C21  N5      0.00   0.0  0
 8M6  CONST_16  C23  C19  C20  N5      0.00   0.0  0
 8M6  CONST_17  C4   N2   C1   N1      0.00   0.0  0
 8M6  CONST_18  C3   C4   N2   C1      0.00   0.0  0
 8M6  CONST_19  N2   C1   N1   C2      0.00   0.0  0
 8M6  CONST_20  C12  C13  C16  C15   180.00   0.0  0
 8M6  CONST_21  C24  C20  N5   C21   180.00   0.0  0
 8M6  CONST_22  N4   C19  C23  C22   180.00   0.0  0
 8M6  CONST_23  C23  C19  C20  C24   180.00   0.0  0
 8M6  CONST_24  C14  O2   C13  C12   180.00   0.0  0
 8M6  CONST_25  N5   C20  C19  N4    180.00   0.0  0
 8M6  CONST_26  C12  N2   C1   N1    180.00   0.0  0
 8M6  CONST_27  S2   C1   N2   C4    180.00   0.0  0
 8M6  CONST_28  O4   C4   N2   C1    180.00   0.0  0
 8M6  CONST_29  S2   C1   N1   C2    180.00   0.0  0
 8M6  CONST_30  C12  N2   C4   C3    180.00   0.0  0
 8M6  CONST_31  H5   C15  C16  C13   180.00   0.0  0
 8M6  CONST_32  H20  C14  O2   C13   180.00   0.0  0
 8M6  CONST_33  H8   C21  N5   C20   180.00   0.0  0
 8M6  CONST_34  H23  C23  C19  C20   180.00   0.0  0
 8M6  CONST_35  H23  C23  C22  C21   180.00   0.0  0
 8M6  CONST_36  H5   C15  C14  O2    180.00   0.0  0
 8M6  CONST_37  H21  C16  C13  O2    180.00   0.0  0
 8M6  CONST_38  H21  C16  C15  C14   180.00   0.0  0
 8M6  CONST_39  H20  C14  C15  C16   180.00   0.0  0
 8M6  CONST_40  H9   C22  C23  C19   180.00   0.0  0
 8M6  CONST_41  H9   C22  C21  N5    180.00   0.0  0
 8M6  CONST_42  H8   C21  C22  C23   180.00   0.0  0
 8M6  CONST_43  O1   C10  N3   C7      0.00   0.0  0
 8M6  CONST_44  C11  C10  N3   C7    180.00   0.0  0
 8M6  CONST_45  O1   C10  N3   C8    180.00   0.0  0
 8M6  CONST_46  C11  C10  N3   C8      0.00   0.0  0
 8M6  CONST_49  S2   C1   N2   C12     0.00   0.0  0
 8M6  CONST_50  O4   C4   N2   C12     0.00   0.0  0
 8M6  CONST_53  C19  N4   C18  C17   180.00   0.0  0
 8M6  CONST_54  C19  N4   C18  O3      0.00   0.0  0
 8M6  CONST_55  H22  N4   C18  C17     0.00   0.0  0
 8M6  CONST_56  H22  N4   C18  O3    180.00   0.0  0
 8M6  Var_01    S1   C5   C7   N3    166.79  30.0  1
 8M6  Var_02    C6   C5   C7   N3    -13.57  30.0  1
 8M6  Var_03    C6   C9   C8   N3     46.94  30.0  1
 8M6  Var_04    C8   C9   C6   C5    -15.37  30.0  1
 8M6  Var_05    C8   N3   C7   C5     46.86  30.0  1
 8M6  Var_06    C9   C8   N3   C7    -66.86  30.0  1
 8M6  Var_07    C3   C6   C9   C8    163.33  30.0  1
 8M6  Var_08    C13  C12  N2   C4     98.54  30.0  2
 8M6  Var_09    C10  N3   C7   C5   -123.85  30.0  1
 8M6  Var_10    C9   C8   N3   C10   103.35  30.0  1
 8M6  Var_11    C1   N2   C12  C13   -79.42  30.0  3
 8M6  Var_12    C16  C13  C12  N2    127.50  30.0  2
 8M6  Var_13    O2   C13  C12  N2    -54.46  30.0  2
 8M6  Var_14    H13  C9   C8   N3    -74.57  30.0  1
 8M6  Var_15    H14  C9   C8   N3    168.48  30.0  1
 8M6  Var_16    H13  C9   C6   C5    106.13  30.0  1
 8M6  Var_17    H14  C9   C6   C5   -136.00  30.0  1
 8M6  Var_18    H1   C7   C5   C6    107.19  30.0  1
 8M6  Var_19    H2   C7   C5   C6   -133.99  30.0  1
 8M6  Var_20    H3   C8   C9   C6    170.38  30.0  1
 8M6  Var_21    H4   C8   C9   C6    -72.21  30.0  1
 8M6  Var_22    H3   C8   N3   C7    169.78  30.0  1
 8M6  Var_23    H4   C8   N3   C7     53.26  30.0  1
 8M6  Var_24    H1   C7   N3   C8    -74.08  30.0  1
 8M6  Var_25    H2   C7   N3   C8    168.46  30.0  1
 8M6  Var_26    H13  C9   C6   C3    -75.16  30.0  1
 8M6  Var_27    H14  C9   C6   C3     42.70  30.0  1
 8M6  Var_28    H1   C7   C5   S1    -72.45  30.0  1
 8M6  Var_29    H2   C7   C5   S1     46.38  30.0  1
 8M6  Var_30    C17  S2   C1   N1     -3.94  30.0  1
 8M6  Var_31    N2   C1   S2   C17   176.44  30.0  3
 8M6  Var_32    H18  C12  N2   C4    -23.98  30.0  2
 8M6  Var_33    H19  C12  N2   C4   -138.77  30.0  2
 8M6  Var_34    H1   C7   N3   C10   115.20  30.0  1
 8M6  Var_35    H2   C7   N3   C10    -2.26  30.0  1
 8M6  Var_36    H3   C8   N3   C10   -20.01  30.0  1
 8M6  Var_37    H4   C8   N3   C10  -136.53  30.0  1
 8M6  Var_38    H18  C12  N2   C1    158.06  30.0  2
 8M6  Var_39    H19  C12  N2   C1     43.28  30.0  2
 8M6  Var_40    H18  C12  C13  O2     65.72  30.0  2
 8M6  Var_41    H19  C12  C13  O2   -177.34  30.0  2
 8M6  Var_42    H18  C12  C13  C16  -112.33  30.0  2
 8M6  Var_43    H19  C12  C13  C16     4.62  30.0  2
 8M6  Var_44    H10  C24  C20  C19   158.56  30.0  2
 8M6  Var_45    H11  C24  C20  C19   -81.78  30.0  2
 8M6  Var_46    H12  C24  C20  C19    37.80  30.0  2
 8M6  Var_47    H10  C24  C20  N5    -20.53  30.0  2
 8M6  Var_48    H11  C24  C20  N5     99.13  30.0  2
 8M6  Var_49    H12  C24  C20  N5   -141.30  30.0  2
 8M6  Var_50    C18  C17  S2   C1    -70.66  30.0  3
 8M6  Var_51    H15  C11  C10  N3   -178.55  30.0  3
 8M6  Var_52    H16  C11  C10  N3    -58.66  30.0  3
 8M6  Var_53    H17  C11  C10  N3     61.93  30.0  3
 8M6  Var_54    H6   C17  S2   C1    171.47  30.0  3
 8M6  Var_55    H7   C17  S2   C1     56.16  30.0  3
 8M6  Var_56    O3   C18  C17  S2    -16.06  30.0  2
 8M6  Var_57    N4   C18  C17  S2    166.14  30.0  2
 8M6  Var_58    H15  C11  C10  O1      2.18  30.0  3
 8M6  Var_59    H16  C11  C10  O1    122.06  30.0  3
 8M6  Var_60    H17  C11  C10  O1   -117.34  30.0  3
 8M6  Var_61    H6   C17  C18  O3     99.22  30.0  3
 8M6  Var_62    H7   C17  C18  O3   -142.33  30.0  3
 8M6  Var_63    H6   C17  C18  N4    -78.58  30.0  3
 8M6  Var_64    H7   C17  C18  N4     39.87  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
 8M6  plan-1  C13  0.020
 8M6  plan-1  C15  0.020
 8M6  plan-1  C12  0.020
 8M6  plan-1  O2   0.020
 8M6  plan-1  C14  0.020
 8M6  plan-1  C16  0.020
 8M6  plan-1  H5   0.020
 8M6  plan-1  H20  0.020
 8M6  plan-1  H21  0.020
 8M6  plan-2  C20  0.020
 8M6  plan-2  C21  0.020
 8M6  plan-2  C22  0.020
 8M6  plan-2  C24  0.020
 8M6  plan-2  N4   0.020
 8M6  plan-2  C19  0.020
 8M6  plan-2  N5   0.020
 8M6  plan-2  C23  0.020
 8M6  plan-2  H8   0.020
 8M6  plan-2  H9   0.020
 8M6  plan-2  H23  0.020
 8M6  plan-3  N3   0.020
 8M6  plan-3  C7   0.020
 8M6  plan-3  C8   0.020
 8M6  plan-3  C10  0.020
 8M6  plan-3  C11  0.020
 8M6  plan-3  O1   0.020
 8M6  plan-4  C17  0.020
 8M6  plan-4  C18  0.020
 8M6  plan-4  O3   0.020
 8M6  plan-4  N4   0.020
 8M6  plan-4  C19  0.020
 8M6  plan-4  H22  0.020
 8M6  plan-5  N1   0.020
 8M6  plan-5  C4   0.020
 8M6  plan-5  C5   0.020
 8M6  plan-5  C6   0.020
 8M6  plan-5  C7   0.020
 8M6  plan-5  C1   0.020
 8M6  plan-5  C2   0.020
 8M6  plan-5  C3   0.020
 8M6  plan-5  N2   0.020
 8M6  plan-5  S1   0.020
 8M6  plan-5  C9   0.020
 8M6  plan-5  C12  0.020
 8M6  plan-5  S2   0.020
 8M6  plan-5  O4   0.020

