# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  2 23:02:20 2022
#   Inital geometry file: a 164 line input string
#   Ligand name: (5P)-2-[(3,5-dimethoxyphenyl)methyl]-7-[(2-methyl-1H-imidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-3,4-dihydroisoquinolin-1(2H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(CN2CCc3c(cc(Cn4ccnc4C)cc3c5cn(C)nc5C(F)(F)F)C2=O)cc(OC)c1
#
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
 M4U  M4U  "(5P)-2-[(3,5-dimethoxyphenyl)methyl]-7-[(2-methyl-1H-imidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-3,4-dihydroisoquinolin-1(2H)-one"
  ligand  67  39  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_M4U
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
 M4U  N1   N  NT    0  -0.476  12.3350  18.7006  24.8285
 M4U  N3   N  N     0  -0.287   7.4308  14.0344  23.1642
 M4U  C4   C  CR16  0  -0.331  11.3945  18.7984  21.3062
 M4U  C5   C  CR6   0   0.146  10.7055  18.0651  20.3520
 M4U  C6   C  CR16  0  -0.352   9.9367  16.9877  20.7672
 M4U  C7   C  CH2   0  -0.545  10.6026  17.0000  24.5183
 M4U  C8   C  CH2   0  -0.286  11.9633  17.3200  25.1014
 M4U  C10  C  CR5   0  -0.198   9.0692  15.4270  22.4683
 M4U  C13  C  CR6   0   0.150  14.5259  18.6724  25.9447
 M4U  C15  C  CR15  0   0.065   9.4390  14.1198  22.2392
 M4U  C17  C  CR15  0  -0.222  14.0775  17.2619  17.9123
 M4U  C22  C  CR16  0  -0.436  14.9641  18.2750  27.1911
 M4U  C24  C  CR16  0  -0.490  16.9926  17.4102  26.2088
 M4U  C26  C  CR16  0  -0.458  15.3105  18.4501  24.8092
 M4U  C1   C  CR6   0   0.014   9.8562  16.6215  22.1102
 M4U  C11  C  CH2   0  -0.413  10.8303  18.4097  18.8910
 M4U  C12  C  CH2   0  -0.394  13.1848  19.3522  25.8051
 M4U  C14  C  CR5   0  -0.015   7.7958  15.2980  23.0532
 M4U  C16  C  CR5   0   0.435  13.0727  19.1486  18.0048
 M4U  C18  C  CR15  0  -0.102  12.8213  16.9946  18.3640
 M4U  C2   C  CR6   0   0.067  10.5781  17.3443  23.0608
 M4U  C23  C  CR6   0   0.415  16.2088  17.6462  27.3260
 M4U  C25  C  CR6   0   0.428  16.5358  17.8149  24.9481
 M4U  C3   C  CR6   0  -0.038  11.3394  18.4397  22.6450
 M4U  C9   C  C     0   0.560  12.1218  19.2586  23.6185
 M4U  N2   N  NR5   0  -0.430  12.1854  18.2071  18.4150
 M4U  N4   N  NR5   0  -0.260   8.4355  13.3374  22.6719
 M4U  N5   N  N     0  -0.466  14.2235  18.6031  17.6914
 M4U  O1   O  O     0  -0.484  12.5392  20.3667  23.3059
 M4U  O2   O  O2    0  -0.469  16.5567  17.2973  28.5771
 M4U  O3   O  O2    0  -0.469  17.3658  17.5414  23.9245
 M4U  H1   H  HCR6  0   0.263  11.9947  19.6500  21.0097
 M4U  H2   H  HCR6  0   0.256   9.3920  16.4056  20.0327
 M4U  H3   H  HCH2  0   0.266   9.8379  17.5699  25.0524
 M4U  H4   H  HCH2  0   0.267  10.3802  15.9446  24.6747
 M4U  H5   H  HCH2  0   0.267  11.9407  17.1863  26.1828
 M4U  H6   H  HCH2  0   0.248  12.7206  16.6348  24.7068
 M4U  H7   H  HCR5  0   0.302  10.3412  13.7132  21.8103
 M4U  H8   H  HCR5  0   0.244  14.8806  16.5633  17.7331
 M4U  H9   H  HCH3  0   0.267  13.6431  21.1299  17.5673
 M4U  H10  H  HCH3  0   0.257  11.9458  20.8041  17.2231
 M4U  H11  H  HCH3  0   0.260  12.4806  21.0212  18.8862
 M4U  H12  H  HCR6  0   0.254  14.3511  18.4387  28.0693
 M4U  H13  H  HCR6  0   0.280  17.9541  16.9181  26.2750
 M4U  H14  H  HCR6  0   0.274  14.9540  18.7762  23.8414
 M4U  H15  H  HCH3  0   0.259  17.7735  17.5849  21.9546
 M4U  H16  H  HCH3  0   0.227  16.0470  17.4085  22.3142
 M4U  H17  H  HCH3  0   0.228  16.8427  18.9853  22.5138
 M4U  H18  H  HCH2  0   0.294  10.5594  19.4507  18.7164
 M4U  H19  H  HCH2  0   0.289  10.1494  17.7989  18.2971
 M4U  H20  H  HCH2  0   0.281  13.3177  20.3916  25.5091
 M4U  H21  H  HCH2  0   0.272  12.6702  19.3536  26.7687
 M4U  H22  H  HCR5  0   0.286  12.3321  16.0776  18.6489
 M4U  H23  H  HCH3  0   0.273   7.4759  11.5694  23.1337
 M4U  H24  H  HCH3  0   0.266   8.3313  11.5548  21.5817
 M4U  H25  H  HCH3  0   0.267   9.2441  11.4594  23.1003
 M4U  H26  H  HCH3  0   0.259  17.8412  16.4088  29.8457
 M4U  H27  H  HCH3  0   0.228  17.7978  15.6578  28.2403
 M4U  H28  H  HCH3  0   0.227  18.6378  17.2064  28.4783
 M4U  C20  C  CT    0   1.062   6.8448  16.3655  23.4528
 M4U  C19  C  CH3   0  -0.517   8.3726  11.8925  22.6153
 M4U  C21  C  CH3   0  -0.763  12.7611  20.6002  17.9192
 M4U  C28  C  CH3   0  -0.436  16.9729  17.9048  22.6171
 M4U  C27  C  CH3   0  -0.436  17.7732  16.6087  28.7791
 M4U  F1   F  F     0  -0.315   6.1821  16.8617  22.3967
 M4U  F2   F  F     0  -0.307   7.4679  17.4017  24.0272
 M4U  F3   F  F     0  -0.307   5.9310  15.9175  24.3157

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
 M4U  N5   C17  aromatic  1.367  0.020  1.367
 M4U  N5   C16  aromatic  1.312  0.020  1.312
 M4U  C17  C18  aromatic  1.362  0.020  1.362
 M4U  C21  C16  single    1.487  0.020  1.487
 M4U  C16  N2   aromatic  1.357  0.020  1.357
 M4U  C18  N2   aromatic  1.370  0.020  1.370
 M4U  N2   C11  single    1.450  0.020  1.450
 M4U  C11  C5   single    1.506  0.020  1.506
 M4U  C5   C6   aromatic  1.387  0.020  1.387
 M4U  C5   C4   aromatic  1.387  0.020  1.387
 M4U  C6   C1   aromatic  1.394  0.020  1.394
 M4U  C4   C3   aromatic  1.387  0.020  1.387
 M4U  C1   C10  single    1.475  0.020  1.475
 M4U  C1   C2   aromatic  1.395  0.020  1.395
 M4U  F1   C20  single    1.342  0.020  1.342
 M4U  C15  C10  aromatic  1.378  0.020  1.378
 M4U  C15  N4   aromatic  1.344  0.020  1.344
 M4U  C10  C14  aromatic  1.407  0.020  1.407
 M4U  C19  N4   single    1.447  0.020  1.447
 M4U  N4   N3   aromatic  1.318  0.020  1.318
 M4U  C14  N3   aromatic  1.320  0.020  1.320
 M4U  C14  C20  single    1.485  0.020  1.485
 M4U  C3   C2   aromatic  1.397  0.020  1.397
 M4U  C3   C9   single    1.493  0.020  1.493
 M4U  C28  O3   single    1.413  0.020  1.413
 M4U  C2   C7   single    1.498  0.020  1.498
 M4U  C20  F2   single    1.339  0.020  1.339
 M4U  C20  F3   single    1.334  0.020  1.334
 M4U  O1   C9   double    1.225  0.020  1.225
 M4U  C9   N1   single    1.349  0.020  1.349
 M4U  O3   C25  single    1.346  0.020  1.346
 M4U  C7   C8   single    1.515  0.020  1.515
 M4U  N1   C8   single    1.456  0.020  1.456
 M4U  N1   C12  single    1.449  0.020  1.449
 M4U  C26  C25  aromatic  1.387  0.020  1.387
 M4U  C26  C13  aromatic  1.398  0.020  1.398
 M4U  C25  C24  aromatic  1.401  0.020  1.401
 M4U  C12  C13  single    1.510  0.020  1.510
 M4U  C13  C22  aromatic  1.380  0.020  1.380
 M4U  C24  C23  aromatic  1.385  0.020  1.385
 M4U  C22  C23  aromatic  1.401  0.020  1.401
 M4U  C23  O2   single    1.345  0.020  1.345
 M4U  O2   C27  single    1.412  0.020  1.412
 M4U  C4   H1   single    0.930  0.020  1.080
 M4U  C6   H2   single    0.930  0.020  1.080
 M4U  C7   H3   single    0.970  0.020  1.090
 M4U  C7   H4   single    0.970  0.020  1.090
 M4U  C8   H5   single    0.970  0.020  1.090
 M4U  C8   H6   single    0.970  0.020  1.090
 M4U  C15  H7   single    0.930  0.020  1.080
 M4U  C17  H8   single    0.930  0.020  1.080
 M4U  C21  H9   single    0.970  0.020  1.090
 M4U  C21  H10  single    0.970  0.020  1.090
 M4U  C21  H11  single    0.970  0.020  1.090
 M4U  C22  H12  single    0.930  0.020  1.080
 M4U  C24  H13  single    0.930  0.020  1.080
 M4U  C26  H14  single    0.930  0.020  1.080
 M4U  C28  H15  single    0.970  0.020  1.090
 M4U  C28  H16  single    0.970  0.020  1.090
 M4U  C28  H17  single    0.970  0.020  1.090
 M4U  C11  H18  single    0.970  0.020  1.090
 M4U  C11  H19  single    0.970  0.020  1.090
 M4U  C12  H20  single    0.970  0.020  1.090
 M4U  C12  H21  single    0.970  0.020  1.090
 M4U  C18  H22  single    0.930  0.020  1.080
 M4U  C19  H23  single    0.970  0.020  1.090
 M4U  C19  H24  single    0.970  0.020  1.090
 M4U  C19  H25  single    0.970  0.020  1.090
 M4U  C27  H26  single    0.970  0.020  1.090
 M4U  C27  H27  single    0.970  0.020  1.090
 M4U  C27  H28  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
 M4U  C9   N1   C12  120.73  3.000
 M4U  C12  N1   C8   116.73  3.000
 M4U  C9   N1   C8   121.33  3.000
 M4U  N4   N3   C14  105.31  3.000
 M4U  H1   C4   C3   119.31  3.000
 M4U  H1   C4   C5   120.18  3.000
 M4U  C3   C4   C5   120.51  3.000
 M4U  C11  C5   C6   120.93  3.000
 M4U  C6   C5   C4   118.70  3.000
 M4U  C11  C5   C4   120.35  3.000
 M4U  H2   C6   C1   118.85  3.000
 M4U  H2   C6   C5   119.52  3.000
 M4U  C1   C6   C5   121.62  3.000
 M4U  H4   C7   H3   106.97  3.000
 M4U  H4   C7   C2   111.03  3.000
 M4U  H3   C7   C2   110.13  3.000
 M4U  H4   C7   C8   109.43  3.000
 M4U  H3   C7   C8   109.28  3.000
 M4U  C2   C7   C8   109.93  3.000
 M4U  H6   C8   H5   107.17  3.000
 M4U  H6   C8   C7   110.52  3.000
 M4U  H5   C8   C7   109.73  3.000
 M4U  H6   C8   N1   110.45  3.000
 M4U  H5   C8   N1   107.92  3.000
 M4U  C7   C8   N1   110.95  3.000
 M4U  C14  C10  C1   131.16  3.000
 M4U  C14  C10  C15  103.00  3.000
 M4U  C1   C10  C15  125.80  3.000
 M4U  C12  C13  C26  119.67  3.000
 M4U  C12  C13  C22  119.69  3.000
 M4U  C26  C13  C22  120.64  3.000
 M4U  H7   C15  N4   122.22  3.000
 M4U  H7   C15  C10  130.42  3.000
 M4U  N4   C15  C10  107.36  3.000
 M4U  H8   C17  N5   121.92  3.000
 M4U  H8   C17  C18  127.92  3.000
 M4U  N5   C17  C18  110.17  3.000
 M4U  H12  C22  C23  119.50  3.000
 M4U  H12  C22  C13  120.60  3.000
 M4U  C23  C22  C13  119.90  3.000
 M4U  H13  C24  C25  118.44  3.000
 M4U  H13  C24  C23  122.07  3.000
 M4U  C25  C24  C23  119.49  3.000
 M4U  H14  C26  C25  121.25  3.000
 M4U  H14  C26  C13  119.59  3.000
 M4U  C25  C26  C13  119.16  3.000
 M4U  C2   C1   C10  122.02  3.000
 M4U  C2   C1   C6   119.35  3.000
 M4U  C10  C1   C6   118.52  3.000
 M4U  H19  C11  H18  107.01  3.000
 M4U  H19  C11  N2   109.05  3.000
 M4U  H18  C11  N2   108.25  3.000
 M4U  H19  C11  C5   110.38  3.000
 M4U  H18  C11  C5   110.69  3.000
 M4U  N2   C11  C5   111.33  3.000
 M4U  H21  C12  H20  107.22  3.000
 M4U  H21  C12  C13  109.72  3.000
 M4U  H20  C12  C13  110.27  3.000
 M4U  H21  C12  N1   108.59  3.000
 M4U  H20  C12  N1   108.52  3.000
 M4U  C13  C12  N1   112.37  3.000
 M4U  C20  C14  C10  128.73  3.000
 M4U  C20  C14  N3   119.25  3.000
 M4U  C10  C14  N3   111.90  3.000
 M4U  N5   C16  N2   110.94  3.000
 M4U  N2   C16  C21  123.88  3.000
 M4U  N5   C16  C21  125.18  3.000
 M4U  H22  C18  N2   122.18  3.000
 M4U  H22  C18  C17  132.34  3.000
 M4U  N2   C18  C17  105.47  3.000
 M4U  C3   C2   C1   119.03  3.000
 M4U  C3   C2   C7   117.44  3.000
 M4U  C1   C2   C7   123.52  3.000
 M4U  O2   C23  C24  124.05  3.000
 M4U  O2   C23  C22  115.84  3.000
 M4U  C24  C23  C22  120.10  3.000
 M4U  O3   C25  C26  124.17  3.000
 M4U  C26  C25  C24  120.70  3.000
 M4U  O3   C25  C24  115.13  3.000
 M4U  C9   C3   C2   121.42  3.000
 M4U  C9   C3   C4   117.81  3.000
 M4U  C2   C3   C4   120.77  3.000
 M4U  O1   C9   C3   120.55  3.000
 M4U  O1   C9   N1   123.31  3.000
 M4U  C3   C9   N1   116.14  3.000
 M4U  C18  N2   C16  107.41  3.000
 M4U  C18  N2   C11  124.71  3.000
 M4U  C16  N2   C11  127.81  3.000
 M4U  C19  N4   C15  126.94  3.000
 M4U  C19  N4   N3   120.62  3.000
 M4U  C15  N4   N3   112.43  3.000
 M4U  C16  N5   C17  106.01  3.000
 M4U  C27  O2   C23  118.85  3.000
 M4U  C25  O3   C28  118.69  3.000
 M4U  F3   C20  F2   107.53  3.000
 M4U  F3   C20  F1   107.15  3.000
 M4U  F2   C20  F1   106.34  3.000
 M4U  F3   C20  C14  111.80  3.000
 M4U  F2   C20  C14  111.96  3.000
 M4U  F1   C20  C14  111.74  3.000
 M4U  H25  C19  H24  109.30  3.000
 M4U  H25  C19  H23  109.31  3.000
 M4U  H24  C19  H23  109.27  3.000
 M4U  H25  C19  N4   110.20  3.000
 M4U  H24  C19  N4   110.40  3.000
 M4U  H23  C19  N4   108.34  3.000
 M4U  H11  C21  H10  107.52  3.000
 M4U  H11  C21  H9   107.90  3.000
 M4U  H10  C21  H9   107.97  3.000
 M4U  H11  C21  C16  112.30  3.000
 M4U  H10  C21  C16  112.07  3.000
 M4U  H9   C21  C16  108.92  3.000
 M4U  H17  C28  H16  108.76  3.000
 M4U  H17  C28  H15  108.72  3.000
 M4U  H16  C28  H15  108.73  3.000
 M4U  H17  C28  O3   112.02  3.000
 M4U  H16  C28  O3   112.03  3.000
 M4U  H15  C28  O3   106.46  3.000
 M4U  H28  C27  H27  108.79  3.000
 M4U  H28  C27  H26  108.72  3.000
 M4U  H27  C27  H26  108.79  3.000
 M4U  H28  C27  O2   112.04  3.000
 M4U  H27  C27  O2   111.90  3.000
 M4U  H26  C27  O2   106.49  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
 M4U  CONST_01  C10  C15  N4   N3      0.00   0.0  0
 M4U  CONST_02  C1   C10  C14  N3    180.00   0.0  0
 M4U  CONST_03  C15  C10  C14  N3      0.00   0.0  0
 M4U  CONST_04  C1   C6   C5   C4      0.00   0.0  0
 M4U  CONST_05  C1   C2   C3   C4      0.00   0.0  0
 M4U  CONST_06  C10  C1   C6   C5    180.00   0.0  0
 M4U  CONST_07  C2   C1   C6   C5      0.00   0.0  0
 M4U  CONST_08  C2   C3   C4   C5      0.00   0.0  0
 M4U  CONST_09  C3   C4   C5   C6      0.00   0.0  0
 M4U  CONST_12  C3   C2   C1   C6      0.00   0.0  0
 M4U  CONST_13  C3   C2   C1   C10   180.00   0.0  0
 M4U  CONST_14  N4   N3   C14  C10     0.00   0.0  0
 M4U  CONST_15  C24  C25  C26  C13     0.00   0.0  0
 M4U  CONST_16  C24  C23  C22  C13     0.00   0.0  0
 M4U  CONST_18  C14  N3   N4   C15     0.00   0.0  0
 M4U  CONST_19  N2   C16  N5   C17     0.00   0.0  0
 M4U  CONST_20  C16  N2   C18  C17     0.00   0.0  0
 M4U  CONST_21  C25  C26  C13  C22     0.00   0.0  0
 M4U  CONST_22  C25  C24  C23  C22     0.00   0.0  0
 M4U  CONST_23  C23  C24  C25  C26     0.00   0.0  0
 M4U  CONST_24  C23  C22  C13  C26     0.00   0.0  0
 M4U  CONST_25  N4   C15  C10  C1    180.00   0.0  0
 M4U  CONST_27  N4   C15  C10  C14     0.00   0.0  0
 M4U  CONST_28  C18  C17  N5   C16     0.00   0.0  0
 M4U  CONST_29  N5   C16  N2   C18     0.00   0.0  0
 M4U  CONST_30  N5   C17  C18  N2      0.00   0.0  0
 M4U  CONST_31  C10  C1   C2   C7      0.00   0.0  0
 M4U  CONST_32  C3   C9   N1   C8      0.00   0.0  0
 M4U  CONST_33  C19  N4   C15  C10   180.00   0.0  0
 M4U  CONST_34  O3   C25  C26  C13   180.00   0.0  0
 M4U  CONST_35  O2   C23  C22  C13   180.00   0.0  0
 M4U  CONST_36  C20  C14  C10  C15   180.00   0.0  0
 M4U  CONST_37  C21  C16  N5   C17   180.00   0.0  0
 M4U  CONST_38  C11  N2   C18  C17   180.00   0.0  0
 M4U  CONST_39  C1   C10  C14  C20     0.00   0.0  0
 M4U  CONST_40  N4   N3   C14  C20   180.00   0.0  0
 M4U  CONST_41  C18  N2   C16  C21   180.00   0.0  0
 M4U  CONST_42  C11  C5   C6   C1    180.00   0.0  0
 M4U  CONST_43  N5   C16  N2   C11   180.00   0.0  0
 M4U  CONST_44  C3   C4   C5   C11   180.00   0.0  0
 M4U  CONST_45  C25  C26  C13  C12   180.00   0.0  0
 M4U  CONST_46  C23  C22  C13  C12   180.00   0.0  0
 M4U  CONST_47  C19  N4   N3   C14   180.00   0.0  0
 M4U  CONST_48  O3   C25  C24  C23   180.00   0.0  0
 M4U  CONST_49  O2   C23  C24  C25   180.00   0.0  0
 M4U  CONST_50  O1   C9   N1   C8    180.00   0.0  0
 M4U  CONST_51  C3   C9   N1   C12   180.00   0.0  0
 M4U  CONST_52  H7   C15  N4   N3    180.00   0.0  0
 M4U  CONST_53  H2   C6   C5   C4    180.00   0.0  0
 M4U  CONST_54  H1   C4   C5   C6    180.00   0.0  0
 M4U  CONST_55  H2   C6   C1   C10     0.00   0.0  0
 M4U  CONST_56  H14  C26  C13  C22   180.00   0.0  0
 M4U  CONST_57  H13  C24  C23  C22   180.00   0.0  0
 M4U  CONST_58  H14  C26  C25  C24   180.00   0.0  0
 M4U  CONST_59  H12  C22  C23  C24   180.00   0.0  0
 M4U  CONST_60  H13  C24  C25  C26   180.00   0.0  0
 M4U  CONST_61  H12  C22  C13  C26   180.00   0.0  0
 M4U  CONST_62  H7   C15  C10  C1      0.00   0.0  0
 M4U  CONST_63  H7   C15  C10  C14   180.00   0.0  0
 M4U  CONST_64  H8   C17  N5   C16   180.00   0.0  0
 M4U  CONST_65  H22  C18  N2   C16   180.00   0.0  0
 M4U  CONST_66  H2   C6   C1   C2    180.00   0.0  0
 M4U  CONST_67  H1   C4   C3   C2    180.00   0.0  0
 M4U  CONST_68  H1   C4   C3   C9      0.00   0.0  0
 M4U  CONST_69  H8   C17  C18  N2    180.00   0.0  0
 M4U  CONST_70  H22  C18  C17  N5    180.00   0.0  0
 M4U  CONST_71  O1   C9   N1   C12     0.00   0.0  0
 M4U  Var_01    C4   C3   C9   N1   -163.31  30.0  1
 M4U  Var_02    C2   C3   C9   N1     16.49  30.0  1
 M4U  Var_03    C2   C7   C8   N1     53.83  30.0  1
 M4U  Var_04    C9   N1   C8   C7    -42.75  30.0  1
 M4U  Var_05    C1   C2   C7   C8    145.80  30.0  1
 M4U  Var_06    C3   C2   C7   C8    -33.27  30.0  1
 M4U  Var_07    C26  C13  C12  N1     53.48  30.0  2
 M4U  Var_08    C22  C13  C12  N1   -126.42  30.0  2
 M4U  Var_09    N2   C11  C5   C4     64.32  30.0  2
 M4U  Var_10    O1   C9   C3   C4     16.33  30.0  1
 M4U  Var_11    C16  N2   C11  C5   -112.62  30.0  2
 M4U  Var_12    C18  N2   C11  C5     64.05  30.0  2
 M4U  Var_13    N2   C11  C5   C6   -113.65  30.0  2
 M4U  Var_14    C12  N1   C8   C7    149.73  30.0  1
 M4U  Var_15    C13  C12  N1   C8     61.92  30.0  3
 M4U  Var_16    C9   N1   C12  C13  -105.69  30.0  3
 M4U  Var_17    O1   C9   C3   C2   -163.88  30.0  1
 M4U  Var_18    H3   C7   C8   N1    -67.15  30.0  1
 M4U  Var_19    H4   C7   C8   N1    176.02  30.0  1
 M4U  Var_20    H3   C7   C2   C1    -93.73  30.0  1
 M4U  Var_21    H4   C7   C2   C1     24.57  30.0  1
 M4U  Var_22    H5   C8   C7   C2    172.99  30.0  1
 M4U  Var_23    H6   C8   C7   C2    -69.04  30.0  1
 M4U  Var_24    H3   C7   C2   C3     87.20  30.0  1
 M4U  Var_25    H4   C7   C2   C3   -154.50  30.0  1
 M4U  Var_26    H5   C8   N1   C9   -162.99  30.0  1
 M4U  Var_27    H6   C8   N1   C9     80.16  30.0  1
 M4U  Var_28    F1   C20  C14  N3    -97.27  30.0  2
 M4U  Var_29    F2   C20  C14  N3    143.56  30.0  2
 M4U  Var_30    F3   C20  C14  N3     22.82  30.0  2
 M4U  Var_31    F1   C20  C14  C10    78.38  30.0  2
 M4U  Var_32    F2   C20  C14  C10   -40.79  30.0  2
 M4U  Var_33    F3   C20  C14  C10  -161.52  30.0  2
 M4U  Var_34    C27  O2   C23  C22   177.35  30.0  2
 M4U  Var_35    C28  O3   C25  C24   179.36  30.0  2
 M4U  Var_36    C27  O2   C23  C24    -2.13  30.0  2
 M4U  Var_37    C28  O3   C25  C26    -0.71  30.0  2
 M4U  Var_38    H23  C19  N4   N3     -6.84  30.0  2
 M4U  Var_39    H24  C19  N4   N3    112.78  30.0  2
 M4U  Var_40    H25  C19  N4   N3   -126.38  30.0  2
 M4U  Var_41    H18  C11  C5   C4    -56.13  30.0  2
 M4U  Var_42    H19  C11  C5   C4   -174.42  30.0  2
 M4U  Var_43    H18  C11  C5   C6    125.90  30.0  2
 M4U  Var_44    H19  C11  C5   C6      7.61  30.0  2
 M4U  Var_45    H20  C12  N1   C8   -175.87  30.0  3
 M4U  Var_46    H21  C12  N1   C8    -59.64  30.0  3
 M4U  Var_47    H23  C19  N4   C15   174.52  30.0  2
 M4U  Var_48    H24  C19  N4   C15   -65.86  30.0  2
 M4U  Var_49    H25  C19  N4   C15    54.98  30.0  2
 M4U  Var_50    H20  C12  C13  C22   112.38  30.0  2
 M4U  Var_51    H21  C12  C13  C22    -5.51  30.0  2
 M4U  Var_52    H20  C12  C13  C26   -67.72  30.0  2
 M4U  Var_53    H21  C12  C13  C26   174.39  30.0  2
 M4U  Var_54    H5   C8   N1   C12    29.48  30.0  1
 M4U  Var_55    H6   C8   N1   C12   -87.36  30.0  1
 M4U  Var_56    H18  C11  N2   C16     9.26  30.0  2
 M4U  Var_57    H19  C11  N2   C16   125.34  30.0  2
 M4U  Var_58    H18  C11  N2   C18  -174.07  30.0  2
 M4U  Var_59    H19  C11  N2   C18   -57.98  30.0  2
 M4U  Var_60    H20  C12  N1   C9     16.52  30.0  3
 M4U  Var_61    H21  C12  N1   C9    132.76  30.0  3
 M4U  Var_62    H9   C21  C16  N2    179.81  30.0  2
 M4U  Var_63    H10  C21  C16  N2    -60.79  30.0  2
 M4U  Var_64    H11  C21  C16  N2     60.36  30.0  2
 M4U  Var_65    H9   C21  C16  N5     -0.64  30.0  2
 M4U  Var_66    H10  C21  C16  N5    118.76  30.0  2
 M4U  Var_67    H11  C21  C16  N5   -120.09  30.0  2
 M4U  Var_68    H26  C27  O2   C23  -178.71  30.0  3
 M4U  Var_69    H27  C27  O2   C23   -59.95  30.0  3
 M4U  Var_70    H28  C27  O2   C23    62.55  30.0  3
 M4U  Var_71    H15  C28  O3   C25  -179.33  30.0  3
 M4U  Var_72    H16  C28  O3   C25   -60.59  30.0  3
 M4U  Var_73    H17  C28  O3   C25    61.95  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
 M4U  plan-1  N3   0.020
 M4U  plan-1  C10  0.020
 M4U  plan-1  C15  0.020
 M4U  plan-1  C1   0.020
 M4U  plan-1  C14  0.020
 M4U  plan-1  N4   0.020
 M4U  plan-1  H7   0.020
 M4U  plan-1  C20  0.020
 M4U  plan-1  C19  0.020
 M4U  plan-2  C17  0.020
 M4U  plan-2  C11  0.020
 M4U  plan-2  C16  0.020
 M4U  plan-2  C18  0.020
 M4U  plan-2  N2   0.020
 M4U  plan-2  N5   0.020
 M4U  plan-2  H8   0.020
 M4U  plan-2  H22  0.020
 M4U  plan-2  C21  0.020
 M4U  plan-3  C4   0.020
 M4U  plan-3  C5   0.020
 M4U  plan-3  C6   0.020
 M4U  plan-3  C7   0.020
 M4U  plan-3  C10  0.020
 M4U  plan-3  C1   0.020
 M4U  plan-3  C11  0.020
 M4U  plan-3  C2   0.020
 M4U  plan-3  C3   0.020
 M4U  plan-3  C9   0.020
 M4U  plan-3  H1   0.020
 M4U  plan-3  H2   0.020
 M4U  plan-4  C13  0.020
 M4U  plan-4  C22  0.020
 M4U  plan-4  C24  0.020
 M4U  plan-4  C26  0.020
 M4U  plan-4  C12  0.020
 M4U  plan-4  C23  0.020
 M4U  plan-4  C25  0.020
 M4U  plan-4  O2   0.020
 M4U  plan-4  O3   0.020
 M4U  plan-4  H12  0.020
 M4U  plan-4  H13  0.020
 M4U  plan-4  H14  0.020
 M4U  plan-5  N1   0.020
 M4U  plan-5  C8   0.020
 M4U  plan-5  C12  0.020
 M4U  plan-5  C3   0.020
 M4U  plan-5  C9   0.020
 M4U  plan-5  O1   0.020

