# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Jul 31 15:09:07 2022
#   Inital geometry file: a 164 line input string
#   Ligand name: 3-[6-(2-azanylhydrazinyl)-1,3-bis(oxidanylidene)benzo[de]isoquinolin-2-yl]-~{N}-[2-(2-hexoxyethoxy)ethyl]propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCOCCOCCNC(=O)CCN1C(=O)c2cccc3c(NNN)ccc(C1=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
 8MH  8MH  "3-[6-(2-azanylhydrazinyl)-1,3-bis(oxidanylidene)benzo[de]isoquinolin-2-yl]-N-[2-(2-hexoxyethoxy)ethyl]propanamide"
  ligand  70  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 PERFECT
;

data_comp_8MH
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
 8MH  C10  C  CR66  0  -0.162  14.9383  -22.9228   -1.0630
 8MH  N12  N  NR6   0  -0.607  14.5434  -22.7156   -3.4636
 8MH  C13  C  CR6   0   0.551  13.8325  -21.5288   -3.2986
 8MH  C17  C  CH2   0  -0.327  14.6946  -23.2535   -4.8144
 8MH  C21  C  CH2   0  -0.327  16.5689  -19.1893   -6.6858
 8MH  C22  C  CH2   0  -0.163  17.2781  -19.2917   -8.0377
 8MH  C24  C  CH2   0  -0.168  18.2011  -17.1311   -8.3772
 8MH  C28  C  CH2   0  -0.459  20.0515  -13.1410   -8.1669
 8MH  C01  C  CR66  0  -0.200  13.6436  -21.0541   -1.9344
 8MH  C02  C  CR16  0  -0.284  12.9254  -19.8986   -1.6952
 8MH  C03  C  CR16  0  -0.380  12.6988  -19.4301   -0.4100
 8MH  C04  C  CR6   0   0.387  13.1912  -20.1105    0.7023
 8MH  C05  C  CR66  0   0.044  13.9697  -21.3045    0.4894
 8MH  C06  C  C     0   0.302  14.1782  -21.7574   -0.8371
 8MH  C07  C  CR16  0  -0.297  14.5404  -22.0470    1.5420
 8MH  C08  C  CR16  0  -0.244  15.2813  -23.1788    1.3009
 8MH  C09  C  CR16  0  -0.287  15.4839  -23.6200   -0.0085
 8MH  C11  C  CR6   0   0.558  15.1539  -23.4128   -2.4354
 8MH  N14  N  NH1   0  -0.554  12.9846  -19.6530    1.9578
 8MH  N15  N  NH1   0  -0.349  12.1505  -18.6063    2.2857
 8MH  N16  N  NH2   0  -0.665  10.7922  -18.8852    2.0616
 8MH  C18  C  CH2   0  -0.566  15.9464  -22.7523   -5.5333
 8MH  C19  C  C     0   0.548  15.7304  -21.4618   -6.2978
 8MH  N20  N  NH1   0  -0.635  16.5679  -20.4564   -5.9906
 8MH  O23  O  O2    0  -0.488  17.2448  -18.0899   -8.7643
 8MH  C25  C  CH2   0  -0.195  18.2327  -16.0648   -9.4656
 8MH  O26  O  O2    0  -0.491  19.2339  -15.1055   -9.2393
 8MH  C27  C  CH2   0  -0.129  18.8668  -14.0653   -8.3590
 8MH  C29  C  CH2   0  -0.422  19.7239  -11.9719   -7.2463
 8MH  C30  C  CH2   0  -0.403  20.9195  -11.0609   -7.0035
 8MH  C31  C  CH2   0  -0.417  20.6029   -9.8828   -6.0907
 8MH  C32  C  CH3   0  -0.659  21.8084   -8.9872   -5.8444
 8MH  O34  O  O     0  -0.438  15.8264  -24.3987   -2.6683
 8MH  O35  O  O     0  -0.443  13.3912  -20.9442   -4.2707
 8MH  O36  O  O     0  -0.495  14.8682  -21.3695   -7.1598
 8MH  H1   H  HCH2  0   0.274  13.8022  -23.0124   -5.3859
 8MH  H2   H  HCH2  0   0.276  14.7350  -24.3353   -4.7301
 8MH  H3   H  HCH2  0   0.255  17.0646  -18.4623   -6.0420
 8MH  H4   H  HCH2  0   0.244  15.5429  -18.8468   -6.8308
 8MH  H5   H  HCH2  0   0.234  16.7736  -20.0423   -8.6490
 8MH  H6   H  HCH2  0   0.203  18.3106  -19.6331   -7.8839
 8MH  H7   H  HCH2  0   0.203  19.1968  -17.5866   -8.2858
 8MH  H8   H  HCH2  0   0.208  17.9574  -16.6876   -7.4030
 8MH  H9   H  HCH2  0   0.219  20.8893  -13.7095   -7.7517
 8MH  H10  H  HCH2  0   0.219  20.3782  -12.7606   -9.1397
 8MH  H11  H  HCR6  0   0.269  12.5196  -19.3392   -2.5277
 8MH  H12  H  HCR6  0   0.268  12.1345  -18.5161   -0.2945
 8MH  H13  H  HCR6  0   0.260  14.4161  -21.7450    2.5731
 8MH  H14  H  HCR6  0   0.272  15.7087  -23.7288    2.1276
 8MH  H15  H  HCR6  0   0.272  16.0683  -24.5111   -0.1929
 8MH  H16  H  HNH1  0   0.406  13.2611  -20.2061    2.7498
 8MH  H17  H  HNH1  0   0.374  12.4666  -17.7615    1.8249
 8MH  H18  H  HNH2  0   0.367  10.2668  -18.4697    2.8181
 8MH  H19  H  HNH2  0   0.355  10.4572  -18.4780    1.1964
 8MH  H20  H  HCH2  0   0.277  16.2248  -23.5021   -6.2781
 8MH  H21  H  HCH2  0   0.266  16.7833  -22.6853   -4.8369
 8MH  H22  H  HNH1  0   0.403  17.2757  -20.6132   -5.2923
 8MH  H23  H  HCH2  0   0.204  17.2434  -15.5968   -9.5604
 8MH  H24  H  HCH2  0   0.230  18.4579  -16.5449  -10.4216
 8MH  H25  H  HCH2  0   0.195  18.0133  -13.5044   -8.7674
 8MH  H26  H  HCH2  0   0.197  18.5489  -14.4568   -7.3834
 8MH  H27  H  HCH2  0   0.212  18.9022  -11.3879   -7.6742
 8MH  H28  H  HCH2  0   0.212  19.3593  -12.3522   -6.2859
 8MH  H29  H  HCH2  0   0.207  21.7378  -11.6455   -6.5691
 8MH  H30  H  HCH2  0   0.207  21.2914  -10.6857   -7.9632
 8MH  H31  H  HCH2  0   0.210  19.7907   -9.2944   -6.5281
 8MH  H32  H  HCH2  0   0.210  20.2243  -10.2584   -5.1351
 8MH  H33  H  HCH3  0   0.225  21.5618   -8.1535   -5.1860
 8MH  H34  H  HCH3  0   0.215  22.6241   -9.5448   -5.3803
 8MH  H35  H  HCH3  0   0.215  22.1869   -8.5691   -6.7789

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
 8MH  O26  C25  single    1.405  0.020  1.405
 8MH  O26  C27  single    1.411  0.020  1.411
 8MH  C25  C24  single    1.524  0.020  1.524
 8MH  C27  C28  single    1.515  0.020  1.515
 8MH  C28  C29  single    1.524  0.020  1.524
 8MH  C29  C30  single    1.523  0.020  1.523
 8MH  C30  C31  single    1.524  0.020  1.524
 8MH  C24  O23  single    1.408  0.020  1.408
 8MH  O23  C22  single    1.405  0.020  1.405
 8MH  C31  C32  single    1.522  0.020  1.522
 8MH  C22  C21  single    1.530  0.020  1.530
 8MH  O36  C19  double    1.223  0.020  1.223
 8MH  C21  N20  single    1.445  0.020  1.445
 8MH  C19  N20  single    1.344  0.020  1.344
 8MH  C19  C18  single    1.515  0.020  1.515
 8MH  C18  C17  single    1.528  0.020  1.528
 8MH  C17  N12  single    1.462  0.020  1.462
 8MH  O35  C13  double    1.217  0.020  1.217
 8MH  N12  C13  single    1.393  0.020  1.393
 8MH  N12  C11  single    1.384  0.020  1.384
 8MH  C13  C01  single    1.457  0.020  1.457
 8MH  O34  C11  double    1.216  0.020  1.216
 8MH  C11  C10  single    1.473  0.020  1.473
 8MH  C01  C02  aromatic  1.381  0.020  1.381
 8MH  C01  C06  aromatic  1.409  0.020  1.409
 8MH  C02  C03  aromatic  1.387  0.020  1.387
 8MH  C10  C06  aromatic  1.410  0.020  1.410
 8MH  C10  C09  aromatic  1.377  0.020  1.377
 8MH  C06  C05  aromatic  1.417  0.020  1.417
 8MH  C03  C04  aromatic  1.394  0.020  1.394
 8MH  C09  C08  aromatic  1.396  0.020  1.396
 8MH  C05  C04  aromatic  1.441  0.020  1.441
 8MH  C05  C07  aromatic  1.409  0.020  1.409
 8MH  C04  N14  single    1.352  0.020  1.352
 8MH  N16  N15  single    1.405  0.020  1.405
 8MH  C08  C07  aromatic  1.374  0.020  1.374
 8MH  N15  N14  single    1.378  0.020  1.378
 8MH  C17  H1   single    0.970  0.020  1.090
 8MH  C17  H2   single    0.970  0.020  1.090
 8MH  C21  H3   single    0.970  0.020  1.090
 8MH  C21  H4   single    0.970  0.020  1.090
 8MH  C22  H5   single    0.970  0.020  1.090
 8MH  C22  H6   single    0.970  0.020  1.090
 8MH  C24  H7   single    0.970  0.020  1.090
 8MH  C24  H8   single    0.970  0.020  1.090
 8MH  C28  H9   single    0.970  0.020  1.090
 8MH  C28  H10  single    0.970  0.020  1.090
 8MH  C02  H11  single    0.930  0.020  1.080
 8MH  C03  H12  single    0.930  0.020  1.080
 8MH  C07  H13  single    0.930  0.020  1.080
 8MH  C08  H14  single    0.930  0.020  1.080
 8MH  C09  H15  single    0.930  0.020  1.080
 8MH  N14  H16  single    0.860  0.020  1.020
 8MH  N15  H17  single    0.890  0.020  1.040
 8MH  N16  H18  single    0.890  0.020  1.040
 8MH  N16  H19  single    0.890  0.020  1.040
 8MH  C18  H20  single    0.970  0.020  1.090
 8MH  C18  H21  single    0.970  0.020  1.090
 8MH  N20  H22  single    0.860  0.020  1.020
 8MH  C25  H23  single    0.970  0.020  1.090
 8MH  C25  H24  single    0.970  0.020  1.090
 8MH  C27  H25  single    0.970  0.020  1.090
 8MH  C27  H26  single    0.970  0.020  1.090
 8MH  C29  H27  single    0.970  0.020  1.090
 8MH  C29  H28  single    0.970  0.020  1.090
 8MH  C30  H29  single    0.970  0.020  1.090
 8MH  C30  H30  single    0.970  0.020  1.090
 8MH  C31  H31  single    0.970  0.020  1.090
 8MH  C31  H32  single    0.970  0.020  1.090
 8MH  C32  H33  single    0.970  0.020  1.090
 8MH  C32  H34  single    0.970  0.020  1.090
 8MH  C32  H35  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
 8MH  C11  C10  C09  119.15  3.000
 8MH  C09  C10  C06  120.63  3.000
 8MH  C11  C10  C06  120.21  3.000
 8MH  C11  N12  C17  117.10  3.000
 8MH  C11  N12  C13  124.48  3.000
 8MH  C17  N12  C13  118.40  3.000
 8MH  O35  C13  C01  122.99  3.000
 8MH  C01  C13  N12  117.04  3.000
 8MH  O35  C13  N12  119.97  3.000
 8MH  H2   C17  H1   107.01  3.000
 8MH  H2   C17  C18  109.44  3.000
 8MH  H1   C17  C18  110.65  3.000
 8MH  H2   C17  N12  107.38  3.000
 8MH  H1   C17  N12  108.62  3.000
 8MH  C18  C17  N12  113.50  3.000
 8MH  H4   C21  H3   107.26  3.000
 8MH  H4   C21  N20  109.78  3.000
 8MH  H3   C21  N20  107.51  3.000
 8MH  H4   C21  C22  109.84  3.000
 8MH  H3   C21  C22  110.83  3.000
 8MH  N20  C21  C22  111.51  3.000
 8MH  H6   C22  H5   107.41  3.000
 8MH  H6   C22  O23  111.14  3.000
 8MH  H5   C22  O23  106.72  3.000
 8MH  H6   C22  C21  109.44  3.000
 8MH  H5   C22  C21  109.06  3.000
 8MH  O23  C22  C21  112.88  3.000
 8MH  H8   C24  H7   107.14  3.000
 8MH  H8   C24  C25  110.84  3.000
 8MH  H7   C24  C25  109.31  3.000
 8MH  H8   C24  O23  111.61  3.000
 8MH  H7   C24  O23  110.85  3.000
 8MH  C25  C24  O23  107.10  3.000
 8MH  H10  C28  H9   106.81  3.000
 8MH  H10  C28  C29  109.55  3.000
 8MH  H9   C28  C29  109.51  3.000
 8MH  H10  C28  C27  109.44  3.000
 8MH  H9   C28  C27  109.26  3.000
 8MH  C29  C28  C27  112.13  3.000
 8MH  C06  C01  C02  118.69  3.000
 8MH  C06  C01  C13  121.17  3.000
 8MH  C02  C01  C13  120.14  3.000
 8MH  H11  C02  C03  118.50  3.000
 8MH  H11  C02  C01  119.62  3.000
 8MH  C03  C02  C01  121.88  3.000
 8MH  H12  C03  C04  120.81  3.000
 8MH  H12  C03  C02  118.06  3.000
 8MH  C04  C03  C02  121.13  3.000
 8MH  N14  C04  C05  120.00  3.000
 8MH  N14  C04  C03  121.45  3.000
 8MH  C05  C04  C03  118.52  3.000
 8MH  C07  C05  C06  118.12  3.000
 8MH  C07  C05  C04  123.03  3.000
 8MH  C06  C05  C04  118.85  3.000
 8MH  C05  C06  C01  120.91  3.000
 8MH  C05  C06  C10  119.57  3.000
 8MH  C01  C06  C10  119.51  3.000
 8MH  H13  C07  C08  117.34  3.000
 8MH  H13  C07  C05  121.23  3.000
 8MH  C08  C07  C05  121.43  3.000
 8MH  H14  C08  C09  119.93  3.000
 8MH  H14  C08  C07  119.87  3.000
 8MH  C09  C08  C07  120.20  3.000
 8MH  H15  C09  C08  119.91  3.000
 8MH  H15  C09  C10  120.05  3.000
 8MH  C08  C09  C10  120.04  3.000
 8MH  O34  C11  N12  120.66  3.000
 8MH  O34  C11  C10  121.94  3.000
 8MH  N12  C11  C10  117.39  3.000
 8MH  H16  N14  N15  113.40  3.000
 8MH  H16  N14  C04  120.24  3.000
 8MH  N15  N14  C04  124.78  3.000
 8MH  H17  N15  N16  113.26  3.000
 8MH  H17  N15  N14  109.66  3.000
 8MH  N16  N15  N14  113.37  3.000
 8MH  H19  N16  H18  107.59  3.000
 8MH  H19  N16  N15  112.09  3.000
 8MH  H18  N16  N15  107.56  3.000
 8MH  H21  C18  H20  106.37  3.000
 8MH  H21  C18  C19  112.27  3.000
 8MH  H20  C18  C19  106.07  3.000
 8MH  H21  C18  C17  110.39  3.000
 8MH  H20  C18  C17  107.71  3.000
 8MH  C19  C18  C17  113.57  3.000
 8MH  O36  C19  N20  122.96  3.000
 8MH  N20  C19  C18  115.65  3.000
 8MH  O36  C19  C18  121.36  3.000
 8MH  H22  N20  C19  118.70  3.000
 8MH  H22  N20  C21  118.02  3.000
 8MH  C19  N20  C21  123.11  3.000
 8MH  C24  O23  C22  115.10  3.000
 8MH  H24  C25  H23  107.28  3.000
 8MH  H24  C25  O26  107.09  3.000
 8MH  H23  C25  O26  111.39  3.000
 8MH  H24  C25  C24  108.76  3.000
 8MH  H23  C25  C24  109.94  3.000
 8MH  O26  C25  C24  112.18  3.000
 8MH  C27  O26  C25  114.73  3.000
 8MH  H26  C27  H25  106.68  3.000
 8MH  H26  C27  O26  111.51  3.000
 8MH  H25  C27  O26  110.25  3.000
 8MH  H26  C27  C28  109.34  3.000
 8MH  H25  C27  C28  110.05  3.000
 8MH  O26  C27  C28  108.99  3.000
 8MH  H28  C29  H27  106.14  3.000
 8MH  H28  C29  C30  109.22  3.000
 8MH  H27  C29  C30  109.42  3.000
 8MH  H28  C29  C28  109.57  3.000
 8MH  H27  C29  C28  109.53  3.000
 8MH  C30  C29  C28  112.74  3.000
 8MH  H30  C30  H29  106.05  3.000
 8MH  H30  C30  C31  109.31  3.000
 8MH  H29  C30  C31  109.29  3.000
 8MH  H30  C30  C29  109.38  3.000
 8MH  H29  C30  C29  109.30  3.000
 8MH  C31  C30  C29  113.27  3.000
 8MH  H32  C31  H31  106.07  3.000
 8MH  H32  C31  C32  109.56  3.000
 8MH  H31  C31  C32  109.64  3.000
 8MH  H32  C31  C30  109.25  3.000
 8MH  H31  C31  C30  109.30  3.000
 8MH  C32  C31  C30  112.80  3.000
 8MH  H35  C32  H34  107.49  3.000
 8MH  H35  C32  H33  107.61  3.000
 8MH  H34  C32  H33  107.63  3.000
 8MH  H35  C32  C31  111.19  3.000
 8MH  H34  C32  C31  111.10  3.000
 8MH  H33  C32  C31  111.62  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
 8MH  CONST_01  C02  C01  C06  C10   180.00   0.0  0
 8MH  CONST_02  C04  C05  C06  C10   180.00   0.0  0
 8MH  CONST_03  C07  C05  C06  C10     0.00   0.0  0
 8MH  CONST_04  C07  C08  C09  C10     0.00   0.0  0
 8MH  CONST_05  C04  C03  C02  C01     0.00   0.0  0
 8MH  CONST_06  C09  C10  C06  C01   180.00   0.0  0
 8MH  CONST_07  C04  C05  C06  C01     0.00   0.0  0
 8MH  CONST_08  C07  C05  C06  C01   180.00   0.0  0
 8MH  CONST_09  C05  C06  C01  C02     0.00   0.0  0
 8MH  CONST_10  C05  C04  C03  C02     0.00   0.0  0
 8MH  CONST_11  C06  C01  C02  C03     0.00   0.0  0
 8MH  CONST_12  C06  C05  C04  C03     0.00   0.0  0
 8MH  CONST_13  C07  C05  C04  C03   180.00   0.0  0
 8MH  CONST_14  C08  C07  C05  C04   180.00   0.0  0
 8MH  CONST_15  C09  C10  C06  C05     0.00   0.0  0
 8MH  CONST_16  C09  C08  C07  C05     0.00   0.0  0
 8MH  CONST_17  C08  C09  C10  C06     0.00   0.0  0
 8MH  CONST_18  C08  C07  C05  C06     0.00   0.0  0
 8MH  CONST_19  C11  N12  C13  C01     0.00   0.0  0
 8MH  CONST_20  N14  C04  C03  C02   180.00   0.0  0
 8MH  CONST_21  N14  C04  C05  C06   180.00   0.0  0
 8MH  CONST_22  N14  C04  C05  C07     0.00   0.0  0
 8MH  CONST_23  C01  C13  N12  C17   180.00   0.0  0
 8MH  CONST_24  O35  C13  N12  C11   180.00   0.0  0
 8MH  CONST_25  H14  C08  C09  C10   180.00   0.0  0
 8MH  CONST_26  H11  C02  C01  C13     0.00   0.0  0
 8MH  CONST_27  H12  C03  C02  C01   180.00   0.0  0
 8MH  CONST_28  H11  C02  C03  C04   180.00   0.0  0
 8MH  CONST_29  H13  C07  C05  C04     0.00   0.0  0
 8MH  CONST_30  H12  C03  C04  C05   180.00   0.0  0
 8MH  CONST_31  H14  C08  C07  C05   180.00   0.0  0
 8MH  CONST_32  H11  C02  C01  C06   180.00   0.0  0
 8MH  CONST_33  H15  C09  C10  C06   180.00   0.0  0
 8MH  CONST_34  H13  C07  C05  C06   180.00   0.0  0
 8MH  CONST_35  H15  C09  C08  C07   180.00   0.0  0
 8MH  CONST_36  H13  C07  C08  C09   180.00   0.0  0
 8MH  CONST_37  H15  C09  C10  C11     0.00   0.0  0
 8MH  CONST_38  N15  N14  C04  C03     0.00   0.0  0
 8MH  CONST_39  N15  N14  C04  C05   180.00   0.0  0
 8MH  CONST_40  O35  C13  N12  C17     0.00   0.0  0
 8MH  CONST_41  H16  N14  C04  C03   180.00   0.0  0
 8MH  CONST_42  H16  N14  C04  C05     0.00   0.0  0
 8MH  CONST_45  O36  C19  N20  C21     0.00   0.0  0
 8MH  CONST_46  C18  C19  N20  C21   180.00   0.0  0
 8MH  CONST_47  H22  N20  C19  C18     0.00   0.0  0
 8MH  CONST_48  H22  N20  C19  O36   180.00   0.0  0
 8MH  Var_01    C13  N12  C11  C10     5.37  30.0  1
 8MH  Var_02    C02  C01  C13  N12  -178.70  30.0  1
 8MH  Var_03    C06  C01  C13  N12     1.03  30.0  1
 8MH  Var_04    C06  C10  C11  N12    -2.36  30.0  1
 8MH  Var_05    C09  C10  C11  N12   177.40  30.0  1
 8MH  Var_06    C17  N12  C11  C10  -176.40  30.0  1
 8MH  Var_07    O34  C11  N12  C13  -175.47  30.0  1
 8MH  Var_08    O35  C13  C01  C02     0.65  30.0  1
 8MH  Var_09    O35  C13  C01  C06  -179.62  30.0  1
 8MH  Var_10    O34  C11  C10  C06   178.49  30.0  1
 8MH  Var_11    O34  C11  C10  C09    -1.75  30.0  1
 8MH  Var_12    C18  C17  N12  C13    90.33  30.0  2
 8MH  Var_13    O34  C11  N12  C17     2.76  30.0  1
 8MH  Var_14    C18  C17  N12  C11   -88.01  30.0  2
 8MH  Var_15    H1   C17  N12  C13   -33.19  30.0  2
 8MH  Var_16    H2   C17  N12  C13  -148.59  30.0  2
 8MH  Var_17    H1   C17  N12  C11   148.47  30.0  2
 8MH  Var_18    H2   C17  N12  C11    33.07  30.0  2
 8MH  Var_19    C19  C18  C17  N12   -88.54  30.0  2
 8MH  Var_20    H20  C18  C17  N12   154.30  30.0  2
 8MH  Var_21    H21  C18  C17  N12    38.56  30.0  2
 8MH  Var_22    O36  C19  C18  C17   -56.73  30.0  1
 8MH  Var_23    N20  C19  C18  C17   125.11  30.0  1
 8MH  Var_24    C24  O23  C22  C21    80.44  30.0  2
 8MH  Var_25    C25  C24  O23  C22   166.82  30.0  1
 8MH  Var_26    C19  N20  C21  C22   -77.89  30.0  3
 8MH  Var_27    C27  O26  C25  C24   -83.64  30.0  1
 8MH  Var_28    C25  O26  C27  C28   177.82  30.0  1
 8MH  Var_29    C31  C30  C29  C28   179.66  30.0  3
 8MH  Var_30    O23  C22  C21  N20   177.39  30.0  1
 8MH  Var_31    O26  C25  C24  O23  -175.19  30.0  1
 8MH  Var_32    C29  C28  C27  O26   178.88  30.0  3
 8MH  Var_33    C30  C29  C28  C27   177.94  30.0  3
 8MH  Var_34    C32  C31  C30  C29   179.44  30.0  3
 8MH  Var_35    H7   C24  O23  C22    47.64  30.0  1
 8MH  Var_36    H8   C24  O23  C22   -71.70  30.0  1
 8MH  Var_37    H22  N20  C21  C22    97.30  30.0  3
 8MH  Var_38    H5   C22  O23  C24  -159.77  30.0  3
 8MH  Var_39    H6   C22  O23  C24   -42.96  30.0  3
 8MH  Var_40    H29  C30  C29  C28   -58.23  30.0  3
 8MH  Var_41    H30  C30  C29  C28    57.47  30.0  3
 8MH  Var_42    H18  N16  N15  N14   141.57  30.0  2
 8MH  Var_43    H19  N16  N15  N14  -100.36  30.0  2
 8MH  Var_44    H16  N14  N15  N16   -98.53  30.0  2
 8MH  Var_45    H3   C21  N20  C19   160.43  30.0  1
 8MH  Var_46    H4   C21  N20  C19    44.07  30.0  1
 8MH  Var_47    H1   C17  C18  C19    33.87  30.0  3
 8MH  Var_48    H2   C17  C18  C19   151.54  30.0  3
 8MH  Var_49    H5   C22  C21  N20    58.96  30.0  1
 8MH  Var_50    H6   C22  C21  N20   -58.27  30.0  1
 8MH  Var_51    H20  C18  C19  N20  -116.79  30.0  3
 8MH  Var_52    H21  C18  C19  N20    -1.01  30.0  3
 8MH  Var_53    H23  C25  C24  O23    60.28  30.0  1
 8MH  Var_54    H24  C25  C24  O23   -56.91  30.0  1
 8MH  Var_55    H3   C21  C22  O23   -62.88  30.0  3
 8MH  Var_56    H4   C21  C22  O23    55.46  30.0  3
 8MH  Var_57    H25  C27  O26  C25   -61.29  30.0  3
 8MH  Var_58    H26  C27  O26  C25    57.02  30.0  3
 8MH  Var_59    H7   C24  C25  O26   -55.03  30.0  3
 8MH  Var_60    H8   C24  C25  O26    62.85  30.0  3
 8MH  Var_61    H9   C28  C27  O26   -59.52  30.0  3
 8MH  Var_62    H10  C28  C27  O26    57.11  30.0  3
 8MH  Var_63    H23  C25  O26  C27    40.08  30.0  3
 8MH  Var_64    H24  C25  O26  C27   157.10  30.0  3
 8MH  Var_65    H27  C29  C28  C27   -59.97  30.0  3
 8MH  Var_66    H28  C29  C28  C27    56.08  30.0  3
 8MH  Var_67    H25  C27  C28  C29    57.86  30.0  2
 8MH  Var_68    H26  C27  C28  C29   -59.00  30.0  2
 8MH  Var_69    H31  C31  C30  C29   -58.31  30.0  3
 8MH  Var_70    H32  C31  C30  C29    57.34  30.0  3
 8MH  Var_71    H9   C28  C29  C30    56.49  30.0  1
 8MH  Var_72    H10  C28  C29  C30   -60.35  30.0  1
 8MH  Var_73    H33  C32  C31  C30  -179.76  30.0  3
 8MH  Var_74    H34  C32  C31  C30   -59.62  30.0  3
 8MH  Var_75    H35  C32  C31  C30    60.07  30.0  3
 8MH  Var_76    H27  C29  C30  C31    57.51  30.0  2
 8MH  Var_77    H28  C29  C30  C31   -58.28  30.0  2
 8MH  Var_78    H29  C30  C31  C32    57.32  30.0  1
 8MH  Var_79    H30  C30  C31  C32   -58.33  30.0  1
 8MH  Var_80    H20  C18  C19  O36    61.38  30.0  3
 8MH  Var_81    H21  C18  C19  O36   177.15  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
 8MH  plan-1  C21  0.020
 8MH  plan-1  C18  0.020
 8MH  plan-1  C19  0.020
 8MH  plan-1  N20  0.020
 8MH  plan-1  O36  0.020
 8MH  plan-1  H22  0.020
 8MH  plan-2  C10  0.020
 8MH  plan-2  C13  0.020
 8MH  plan-2  C01  0.020
 8MH  plan-2  C02  0.020
 8MH  plan-2  C03  0.020
 8MH  plan-2  C04  0.020
 8MH  plan-2  C05  0.020
 8MH  plan-2  C06  0.020
 8MH  plan-2  C07  0.020
 8MH  plan-2  C08  0.020
 8MH  plan-2  C09  0.020
 8MH  plan-2  C11  0.020
 8MH  plan-2  N14  0.020
 8MH  plan-2  H11  0.020
 8MH  plan-2  H12  0.020
 8MH  plan-2  H13  0.020
 8MH  plan-2  H14  0.020
 8MH  plan-2  H15  0.020
 8MH  plan-3  C04  0.020
 8MH  plan-3  N14  0.020
 8MH  plan-3  N15  0.020
 8MH  plan-3  H16  0.020
 8MH  plan-4  C10  0.020
 8MH  plan-4  N12  0.020
 8MH  plan-4  C11  0.020
 8MH  plan-4  O34  0.020
 8MH  plan-5  N12  0.020
 8MH  plan-5  C13  0.020
 8MH  plan-5  C17  0.020
 8MH  plan-5  C01  0.020
 8MH  plan-5  C11  0.020
 8MH  plan-5  O35  0.020

