# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 19:03:53 2021
#   Inital geometry file: a 186 line input string
#   Ligand name: 8-[4-(2-{5-[(4-methylpiperazin-1-yl)methyl]-2-(1H-pyrrolo[3,2-c]pyridin-3-yl)phenoxy}ethyl)phenyl]isoquinoline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCN(CC1)Cc2ccc(c(OCCc3ccc(cc3)c4cccc5ccncc45)c2)c6c[nH]c7ccncc67
#
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
 UTM  UTM  8-[4-(2-{5-[(4-methylpiperazin-1-yl)methyl]-2-(1H-pyrrolo[3,2-c]pyridin-3-yl)phenoxy}ethyl)phenyl]isoquinoline  ligand  77  42  .  2022-07-22  2022-07-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_UTM
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
 UTM  N1   N  NT    0  -0.417  11.0108  -17.8211  36.7622
 UTM  N3   N  NR15  0  -0.686   4.2501  -20.4429  32.2287
 UTM  C4   C  CR6   0   0.087   8.6083  -17.8773  36.2691
 UTM  C5   C  CR16  0  -0.335   7.5161  -17.0868  35.9445
 UTM  C6   C  CR16  0  -0.309   6.5020  -17.5964  35.1445
 UTM  C7   C  CR6   0  -0.088   6.5365  -18.8964  34.6469
 UTM  C8   C  CR6   0   0.367   7.6547  -19.6876  34.9739
 UTM  C10  C  CH2   0  -0.544   7.9010  -23.2835  34.7398
 UTM  C13  C  CR16  0  -0.268   4.1105  -23.1580  34.7030
 UTM  C15  C  CR16  0  -0.286   4.8290  -23.5935  36.9453
 UTM  C17  C  CR6   0   0.076   2.3916  -23.2207  36.5019
 UTM  C20  C  CR16  0  -0.323  -0.2567  -22.8193  37.3978
 UTM  C21  C  CR66  0   0.215   0.3925  -24.0438  37.6700
 UTM  C22  C  CR16  0  -0.380  -0.2312  -25.0936  38.3800
 UTM  C24  C  CR16  0  -0.120   2.2921  -25.5238  37.4660
 UTM  C26  C  CR16  0  -0.407   8.6706  -19.1764  35.7723
 UTM  C28  C  CR15  0  -0.047   5.5031  -20.1750  32.7040
 UTM  C    C  CH3   0  -0.517  15.0504  -18.2228  35.6860
 UTM  N    N  NT    0  -0.412  13.7787  -17.6901  36.1146
 UTM  C35  C  CH2   0  -0.279  12.7707  -17.8094  35.0813
 UTM  C34  C  CH2   0  -0.283  11.4622  -17.1944  35.5364
 UTM  C2   C  CH2   0  -0.283  12.0126  -17.6844  37.7987
 UTM  C1   C  CH2   0  -0.281  13.3198  -18.3054  37.3432
 UTM  C3   C  CH2   0  -0.317   9.7025  -17.3672  37.1730
 UTM  C27  C  CR5   0   0.024   5.4300  -19.4117  33.8366
 UTM  C33  C  CR56  0  -0.040   4.0257  -19.2088  34.0724
 UTM  C32  C  CR16  0  -0.174   3.2625  -18.5712  35.0519
 UTM  N4   N  N     0  -0.418   1.9414  -18.5525  35.0242
 UTM  C31  C  CR16  0  -0.116   1.3056  -19.1747  34.0178
 UTM  C30  C  CR16  0  -0.355   1.9362  -19.8594  32.9997
 UTM  C29  C  CR56  0   0.440   3.3273  -19.8723  33.0412
 UTM  O    O  O2    0  -0.465   7.6789  -20.9371  34.4749
 UTM  C9   C  CH2   0  -0.181   8.4791  -21.9237  35.1008
 UTM  C11  C  CR6   0   0.130   6.4681  -23.3896  35.1787
 UTM  C16  C  CR16  0  -0.295   6.1465  -23.6108  36.5157
 UTM  C14  C  CR6   0   0.014   3.7915  -23.3527  36.0448
 UTM  C12  C  CR16  0  -0.262   5.4295  -23.1794  34.2793
 UTM  C25  C  CR66  0  -0.029   1.7175  -24.2534  37.2131
 UTM  N2   N  N     0  -0.404   1.6945  -26.4862  38.1155
 UTM  C23  C  CR16  0  -0.080   0.4450  -26.2624  38.5795
 UTM  C19  C  CR16  0  -0.236   0.3959  -21.8496  36.6888
 UTM  C18  C  CR16  0  -0.313   1.7167  -22.0513  36.2449
 UTM  H2   H  HNR5  0   0.414   4.0536  -20.9836  31.4027
 UTM  H3   H  HCR6  0   0.243   7.4546  -16.0669  36.3045
 UTM  H4   H  HCR6  0   0.249   5.6667  -16.9574  34.8856
 UTM  H5   H  HCH2  0   0.260   8.5180  -24.0433  35.2254
 UTM  H6   H  HCH2  0   0.255   7.9855  -23.4457  33.6630
 UTM  H7   H  HCR6  0   0.243   3.3196  -22.9874  33.9832
 UTM  H8   H  HCR6  0   0.257   4.6102  -23.7401  37.9962
 UTM  H9   H  HCR6  0   0.262  -1.2675  -22.6629  37.7526
 UTM  H10  H  HCR6  0   0.269  -1.2387  -24.9701  38.7562
 UTM  H11  H  HCR6  0   0.265   3.2876  -25.7390  37.0929
 UTM  H12  H  HCR6  0   0.265   9.5451  -19.7707  36.0064
 UTM  H13  H  HCR5  0   0.284   6.3683  -20.5493  32.1824
 UTM  H14  H  HCH3  0   0.232  15.7982  -18.0838  36.4684
 UTM  H15  H  HCH3  0   0.190  15.0146  -19.2967  35.4434
 UTM  H16  H  HCH3  0   0.232  15.3955  -17.6938  34.7962
 UTM  H18  H  HCH2  0   0.187  12.5929  -18.8633  34.8036
 UTM  H19  H  HCH2  0   0.233  13.1173  -17.2936  34.1822
 UTM  H20  H  HCH2  0   0.192  11.5975  -16.1064  35.6655
 UTM  H21  H  HCH2  0   0.240  10.7110  -17.3343  34.7567
 UTM  H22  H  HCH2  0   0.189  12.1870  -16.6294  38.0704
 UTM  H23  H  HCH2  0   0.236  11.6688  -18.1977  38.6998
 UTM  H24  H  HCH2  0   0.186  13.1736  -19.3936  37.2259
 UTM  H25  H  HCH2  0   0.234  14.0769  -18.1643  38.1186
 UTM  H26  H  HCH2  0   0.212   9.6352  -16.2684  37.2423
 UTM  H27  H  HCH2  0   0.252   9.5200  -17.7450  38.1844
 UTM  H28  H  HCR6  0   0.251   3.7405  -18.0648  35.8847
 UTM  H29  H  HCR6  0   0.256   0.2228  -19.1266  34.0382
 UTM  H30  H  HCR6  0   0.272   1.3714  -20.3564  32.2225
 UTM  H31  H  HCH2  0   0.236   9.5202  -21.8511  34.7687
 UTM  H32  H  HCH2  0   0.225   8.4666  -21.7940  36.1884
 UTM  H33  H  HCR6  0   0.248   6.9360  -23.7793  37.2397
 UTM  H34  H  HCR6  0   0.238   5.6522  -23.0143  33.2328
 UTM  H35  H  HCR6  0   0.264  -0.0141  -27.0788  39.1238
 UTM  H36  H  HCR6  0   0.262  -0.0924  -20.9077  36.4748
 UTM  H37  H  HCR6  0   0.267   2.2210  -21.2563  35.7106

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
 UTM  N3   C28  aromatic  1.367  0.020  1.367
 UTM  N3   C29  aromatic  1.356  0.020  1.356
 UTM  C28  C27  aromatic  1.368  0.020  1.368
 UTM  C30  C29  aromatic  1.392  0.020  1.392
 UTM  C30  C31  aromatic  1.379  0.020  1.379
 UTM  C29  C33  aromatic  1.411  0.020  1.411
 UTM  C27  C33  aromatic  1.438  0.020  1.438
 UTM  C27  C7   single    1.465  0.020  1.465
 UTM  C31  N4   aromatic  1.343  0.020  1.343
 UTM  C33  C32  aromatic  1.396  0.020  1.396
 UTM  C12  C13  aromatic  1.386  0.020  1.386
 UTM  C12  C11  aromatic  1.390  0.020  1.390
 UTM  C13  C14  aromatic  1.393  0.020  1.393
 UTM  C7   C6   aromatic  1.392  0.020  1.392
 UTM  C7   C8   aromatic  1.408  0.020  1.408
 UTM  O    C8   single    1.346  0.020  1.346
 UTM  O    C9   single    1.416  0.020  1.416
 UTM  C35  C34  single    1.516  0.020  1.516
 UTM  C35  N    single    1.448  0.020  1.448
 UTM  N4   C32  aromatic  1.322  0.020  1.322
 UTM  C10  C11  single    1.502  0.020  1.502
 UTM  C10  C9   single    1.521  0.020  1.521
 UTM  C6   C5   aromatic  1.389  0.020  1.389
 UTM  C    N    single    1.444  0.020  1.444
 UTM  C8   C26  aromatic  1.390  0.020  1.390
 UTM  C11  C16  aromatic  1.393  0.020  1.393
 UTM  C34  N1   single    1.449  0.020  1.449
 UTM  N    C1   single    1.449  0.020  1.449
 UTM  C5   C4   aromatic  1.387  0.020  1.387
 UTM  C26  C4   aromatic  1.392  0.020  1.392
 UTM  C14  C17  single    1.479  0.020  1.479
 UTM  C14  C15  aromatic  1.395  0.020  1.395
 UTM  C4   C3   single    1.508  0.020  1.508
 UTM  C18  C17  aromatic  1.374  0.020  1.374
 UTM  C18  C19  aromatic  1.408  0.020  1.408
 UTM  C17  C25  aromatic  1.424  0.020  1.424
 UTM  C16  C15  aromatic  1.386  0.020  1.386
 UTM  N1   C3   single    1.444  0.020  1.444
 UTM  N1   C2   single    1.448  0.020  1.448
 UTM  C19  C20  aromatic  1.367  0.020  1.367
 UTM  C25  C24  aromatic  1.417  0.020  1.417
 UTM  C25  C21  aromatic  1.417  0.020  1.417
 UTM  C24  N2   aromatic  1.306  0.020  1.306
 UTM  C1   C2   single    1.517  0.020  1.517
 UTM  C20  C21  aromatic  1.412  0.020  1.412
 UTM  N2   C23  aromatic  1.351  0.020  1.351
 UTM  C21  C22  aromatic  1.412  0.020  1.412
 UTM  C23  C22  aromatic  1.365  0.020  1.365
 UTM  N3   H2   single    0.860  0.020  1.020
 UTM  C5   H3   single    0.930  0.020  1.080
 UTM  C6   H4   single    0.930  0.020  1.080
 UTM  C10  H5   single    0.970  0.020  1.090
 UTM  C10  H6   single    0.970  0.020  1.090
 UTM  C13  H7   single    0.930  0.020  1.080
 UTM  C15  H8   single    0.930  0.020  1.080
 UTM  C20  H9   single    0.930  0.020  1.080
 UTM  C22  H10  single    0.930  0.020  1.080
 UTM  C24  H11  single    0.930  0.020  1.080
 UTM  C26  H12  single    0.930  0.020  1.080
 UTM  C28  H13  single    0.930  0.020  1.080
 UTM  C    H14  single    0.970  0.020  1.090
 UTM  C    H15  single    0.970  0.020  1.090
 UTM  C    H16  single    0.970  0.020  1.090
 UTM  C35  H18  single    0.970  0.020  1.090
 UTM  C35  H19  single    0.970  0.020  1.090
 UTM  C34  H20  single    0.970  0.020  1.090
 UTM  C34  H21  single    0.970  0.020  1.090
 UTM  C2   H22  single    0.970  0.020  1.090
 UTM  C2   H23  single    0.970  0.020  1.090
 UTM  C1   H24  single    0.970  0.020  1.090
 UTM  C1   H25  single    0.970  0.020  1.090
 UTM  C3   H26  single    0.970  0.020  1.090
 UTM  C3   H27  single    0.970  0.020  1.090
 UTM  C32  H28  single    0.930  0.020  1.080
 UTM  C31  H29  single    0.930  0.020  1.080
 UTM  C30  H30  single    0.930  0.020  1.080
 UTM  C9   H31  single    0.970  0.020  1.090
 UTM  C9   H32  single    0.970  0.020  1.090
 UTM  C16  H33  single    0.930  0.020  1.080
 UTM  C12  H34  single    0.930  0.020  1.080
 UTM  C23  H35  single    0.930  0.020  1.080
 UTM  C19  H36  single    0.930  0.020  1.080
 UTM  C18  H37  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
 UTM  C3   N1   C2   113.17  3.000
 UTM  C2   N1   C34  110.44  3.000
 UTM  C3   N1   C34  112.77  3.000
 UTM  H2   N3   C29  125.81  3.000
 UTM  H2   N3   C28  124.72  3.000
 UTM  C29  N3   C28  109.47  3.000
 UTM  C3   C4   C26  119.80  3.000
 UTM  C3   C4   C5   121.26  3.000
 UTM  C26  C4   C5   118.92  3.000
 UTM  H3   C5   C6   119.71  3.000
 UTM  H3   C5   C4   120.23  3.000
 UTM  C6   C5   C4   120.06  3.000
 UTM  H4   C6   C7   118.98  3.000
 UTM  H4   C6   C5   118.97  3.000
 UTM  C7   C6   C5   122.04  3.000
 UTM  C27  C7   C8   122.04  3.000
 UTM  C8   C7   C6   117.46  3.000
 UTM  C27  C7   C6   120.49  3.000
 UTM  O    C8   C26  122.79  3.000
 UTM  C26  C8   C7   120.48  3.000
 UTM  O    C8   C7   116.73  3.000
 UTM  H6   C10  H5   106.93  3.000
 UTM  H6   C10  C11  110.57  3.000
 UTM  H5   C10  C11  111.09  3.000
 UTM  H6   C10  C9   109.71  3.000
 UTM  H5   C10  C9   107.55  3.000
 UTM  C11  C10  C9   110.87  3.000
 UTM  H7   C13  C12  119.64  3.000
 UTM  H7   C13  C14  119.67  3.000
 UTM  C12  C13  C14  120.69  3.000
 UTM  H8   C15  C14  119.96  3.000
 UTM  H8   C15  C16  119.40  3.000
 UTM  C14  C15  C16  120.61  3.000
 UTM  C18  C17  C25  118.56  3.000
 UTM  C25  C17  C14  122.55  3.000
 UTM  C18  C17  C14  118.89  3.000
 UTM  H9   C20  C19  120.88  3.000
 UTM  H9   C20  C21  119.42  3.000
 UTM  C19  C20  C21  119.70  3.000
 UTM  C25  C21  C22  117.71  3.000
 UTM  C22  C21  C20  122.56  3.000
 UTM  C25  C21  C20  119.72  3.000
 UTM  H10  C22  C23  120.53  3.000
 UTM  H10  C22  C21  120.06  3.000
 UTM  C23  C22  C21  119.41  3.000
 UTM  H11  C24  N2   116.42  3.000
 UTM  H11  C24  C25  119.25  3.000
 UTM  N2   C24  C25  124.32  3.000
 UTM  H12  C26  C8   120.84  3.000
 UTM  H12  C26  C4   118.10  3.000
 UTM  C8   C26  C4   121.04  3.000
 UTM  H13  C28  C27  129.62  3.000
 UTM  H13  C28  N3   119.99  3.000
 UTM  C27  C28  N3   110.39  3.000
 UTM  H16  C    H15  107.66  3.000
 UTM  H16  C    H14  107.83  3.000
 UTM  H15  C    H14  107.72  3.000
 UTM  H16  C    N    109.98  3.000
 UTM  H15  C    N    113.36  3.000
 UTM  H14  C    N    110.10  3.000
 UTM  C1   N    C35  110.46  3.000
 UTM  C1   N    C    111.97  3.000
 UTM  C35  N    C    111.77  3.000
 UTM  H19  C35  H18  107.13  3.000
 UTM  H19  C35  C34  109.23  3.000
 UTM  H18  C35  C34  108.89  3.000
 UTM  H19  C35  N    109.10  3.000
 UTM  H18  C35  N    111.72  3.000
 UTM  C34  C35  N    110.68  3.000
 UTM  H21  C34  H20  107.11  3.000
 UTM  H21  C34  C35  109.12  3.000
 UTM  H20  C34  C35  109.22  3.000
 UTM  H21  C34  N1   109.54  3.000
 UTM  H20  C34  N1   111.44  3.000
 UTM  C35  C34  N1   110.34  3.000
 UTM  H23  C2   H22  107.21  3.000
 UTM  H23  C2   C1   109.05  3.000
 UTM  H22  C2   C1   109.21  3.000
 UTM  H23  C2   N1   109.17  3.000
 UTM  H22  C2   N1   112.08  3.000
 UTM  C1   C2   N1   110.04  3.000
 UTM  H25  C1   H24  107.12  3.000
 UTM  H25  C1   C2   109.33  3.000
 UTM  H24  C1   C2   108.73  3.000
 UTM  H25  C1   N    109.12  3.000
 UTM  H24  C1   N    111.74  3.000
 UTM  C2   C1   N    110.72  3.000
 UTM  H27  C3   H26  105.99  3.000
 UTM  H27  C3   C4   108.42  3.000
 UTM  H26  C3   C4   109.29  3.000
 UTM  H27  C3   N1   107.77  3.000
 UTM  H26  C3   N1   112.71  3.000
 UTM  C4   C3   N1   112.36  3.000
 UTM  C33  C27  C28  105.46  3.000
 UTM  C33  C27  C7   126.66  3.000
 UTM  C28  C27  C7   127.88  3.000
 UTM  C29  C33  C32  117.19  3.000
 UTM  C32  C33  C27  135.50  3.000
 UTM  C29  C33  C27  107.29  3.000
 UTM  H28  C32  N4   116.72  3.000
 UTM  H28  C32  C33  120.70  3.000
 UTM  N4   C32  C33  122.57  3.000
 UTM  C31  N4   C32  118.84  3.000
 UTM  H29  C31  C30  119.51  3.000
 UTM  H29  C31  N4   115.98  3.000
 UTM  C30  C31  N4   124.51  3.000
 UTM  H30  C30  C29  122.62  3.000
 UTM  H30  C30  C31  121.31  3.000
 UTM  C29  C30  C31  116.07  3.000
 UTM  C30  C29  C33  120.81  3.000
 UTM  C33  C29  N3   107.39  3.000
 UTM  C30  C29  N3   131.79  3.000
 UTM  C9   O    C8   119.55  3.000
 UTM  H32  C9   H31  107.70  3.000
 UTM  H32  C9   O    110.48  3.000
 UTM  H31  C9   O    110.91  3.000
 UTM  H32  C9   C10  109.70  3.000
 UTM  H31  C9   C10  110.41  3.000
 UTM  O    C9   C10  107.65  3.000
 UTM  C12  C11  C16  118.21  3.000
 UTM  C16  C11  C10  120.79  3.000
 UTM  C12  C11  C10  120.86  3.000
 UTM  H33  C16  C11  119.84  3.000
 UTM  H33  C16  C15  119.15  3.000
 UTM  C11  C16  C15  121.00  3.000
 UTM  C17  C14  C15  121.34  3.000
 UTM  C15  C14  C13  118.41  3.000
 UTM  C17  C14  C13  120.15  3.000
 UTM  H34  C12  C11  119.66  3.000
 UTM  H34  C12  C13  119.28  3.000
 UTM  C11  C12  C13  121.05  3.000
 UTM  C24  C25  C21  117.01  3.000
 UTM  C21  C25  C17  119.77  3.000
 UTM  C24  C25  C17  123.19  3.000
 UTM  C23  N2   C24  118.15  3.000
 UTM  H35  C23  N2   116.07  3.000
 UTM  H35  C23  C22  120.58  3.000
 UTM  N2   C23  C22  123.34  3.000
 UTM  H36  C19  C18  119.05  3.000
 UTM  H36  C19  C20  120.29  3.000
 UTM  C18  C19  C20  120.65  3.000
 UTM  H37  C18  C19  119.17  3.000
 UTM  H37  C18  C17  119.24  3.000
 UTM  C19  C18  C17  121.57  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
 UTM  CONST_01  C33  C27  C28  N3      0.00   0.0  0
 UTM  CONST_02  C7   C27  C28  N3    180.00   0.0  0
 UTM  CONST_03  C31  C30  C29  N3    180.00   0.0  0
 UTM  CONST_04  C27  C33  C29  N3      0.00   0.0  0
 UTM  CONST_05  C32  C33  C29  N3    180.00   0.0  0
 UTM  CONST_06  C7   C6   C5   C4      0.00   0.0  0
 UTM  CONST_07  C7   C8   C26  C4      0.00   0.0  0
 UTM  CONST_08  C27  C7   C6   C5    180.00   0.0  0
 UTM  CONST_09  C8   C7   C6   C5      0.00   0.0  0
 UTM  CONST_10  C8   C26  C4   C5      0.00   0.0  0
 UTM  CONST_13  C26  C8   C7   C6      0.00   0.0  0
 UTM  CONST_14  C26  C4   C5   C6      0.00   0.0  0
 UTM  CONST_15  C29  C33  C27  C7    180.00   0.0  0
 UTM  CONST_16  C32  C33  C27  C7      0.00   0.0  0
 UTM  CONST_19  C16  C11  C12  C13     0.00   0.0  0
 UTM  CONST_22  C16  C15  C14  C13     0.00   0.0  0
 UTM  CONST_23  C12  C13  C14  C15     0.00   0.0  0
 UTM  CONST_26  C12  C11  C16  C15     0.00   0.0  0
 UTM  CONST_27  C12  C13  C14  C17   180.00   0.0  0
 UTM  CONST_28  C16  C15  C14  C17   180.00   0.0  0
 UTM  CONST_29  C20  C19  C18  C17     0.00   0.0  0
 UTM  CONST_30  N2   C24  C25  C17   180.00   0.0  0
 UTM  CONST_31  C20  C21  C25  C17     0.00   0.0  0
 UTM  CONST_32  C22  C21  C25  C17   180.00   0.0  0
 UTM  CONST_33  C24  C25  C21  C20   180.00   0.0  0
 UTM  CONST_34  C23  C22  C21  C20   180.00   0.0  0
 UTM  CONST_35  C14  C17  C25  C21   180.00   0.0  0
 UTM  CONST_36  C18  C17  C25  C21     0.00   0.0  0
 UTM  CONST_37  N2   C24  C25  C21     0.00   0.0  0
 UTM  CONST_38  C18  C19  C20  C21     0.00   0.0  0
 UTM  CONST_39  N2   C23  C22  C21     0.00   0.0  0
 UTM  CONST_40  C24  C25  C21  C22     0.00   0.0  0
 UTM  CONST_41  C19  C20  C21  C22   180.00   0.0  0
 UTM  CONST_42  C24  N2   C23  C22     0.00   0.0  0
 UTM  CONST_43  C14  C17  C25  C24     0.00   0.0  0
 UTM  CONST_44  C18  C17  C25  C24   180.00   0.0  0
 UTM  CONST_45  C27  C7   C8   C26   180.00   0.0  0
 UTM  CONST_46  C30  C29  N3   C28   180.00   0.0  0
 UTM  CONST_47  C33  C29  N3   C28     0.00   0.0  0
 UTM  CONST_48  C29  C33  C27  C28     0.00   0.0  0
 UTM  CONST_49  C32  C33  C27  C28   180.00   0.0  0
 UTM  CONST_50  C29  N3   C28  C27     0.00   0.0  0
 UTM  CONST_51  C30  C29  C33  C27   180.00   0.0  0
 UTM  CONST_52  N4   C32  C33  C27   180.00   0.0  0
 UTM  CONST_53  C31  C30  C29  C33     0.00   0.0  0
 UTM  CONST_54  C31  N4   C32  C33     0.00   0.0  0
 UTM  CONST_55  C30  C29  C33  C32     0.00   0.0  0
 UTM  CONST_56  C30  C31  N4   C32     0.00   0.0  0
 UTM  CONST_57  C29  C30  C31  N4      0.00   0.0  0
 UTM  CONST_58  C29  C33  C32  N4      0.00   0.0  0
 UTM  CONST_59  C14  C13  C12  C11     0.00   0.0  0
 UTM  CONST_60  C14  C15  C16  C11     0.00   0.0  0
 UTM  CONST_61  C19  C18  C17  C14   180.00   0.0  0
 UTM  CONST_62  C19  C18  C17  C25     0.00   0.0  0
 UTM  CONST_63  C23  N2   C24  C25     0.00   0.0  0
 UTM  CONST_64  C19  C20  C21  C25     0.00   0.0  0
 UTM  CONST_65  C23  C22  C21  C25     0.00   0.0  0
 UTM  CONST_66  O    C8   C26  C4    180.00   0.0  0
 UTM  CONST_67  O    C8   C7   C6    180.00   0.0  0
 UTM  CONST_68  C3   C4   C5   C6    180.00   0.0  0
 UTM  CONST_69  C3   C4   C26  C8    180.00   0.0  0
 UTM  CONST_70  C13  C12  C11  C10   180.00   0.0  0
 UTM  CONST_71  C15  C16  C11  C10   180.00   0.0  0
 UTM  CONST_72  O    C8   C7   C27     0.00   0.0  0
 UTM  CONST_73  H30  C30  C29  N3      0.00   0.0  0
 UTM  CONST_74  H4   C6   C5   C4    180.00   0.0  0
 UTM  CONST_75  H12  C26  C4   C5    180.00   0.0  0
 UTM  CONST_76  H13  C28  C27  C7      0.00   0.0  0
 UTM  CONST_77  H3   C5   C6   C7    180.00   0.0  0
 UTM  CONST_78  H8   C15  C14  C13   180.00   0.0  0
 UTM  CONST_79  H7   C13  C14  C15   180.00   0.0  0
 UTM  CONST_80  H36  C19  C18  C17   180.00   0.0  0
 UTM  CONST_81  H11  C24  C25  C17     0.00   0.0  0
 UTM  CONST_82  H37  C18  C19  C20   180.00   0.0  0
 UTM  CONST_83  H10  C22  C21  C20     0.00   0.0  0
 UTM  CONST_84  H35  C23  C22  C21   180.00   0.0  0
 UTM  CONST_85  H9   C20  C21  C22     0.00   0.0  0
 UTM  CONST_86  H2   N3   C28  C27   180.00   0.0  0
 UTM  CONST_87  H28  C32  C33  C27     0.00   0.0  0
 UTM  CONST_88  H29  C31  N4   C32   180.00   0.0  0
 UTM  CONST_89  H34  C12  C11  C16   180.00   0.0  0
 UTM  CONST_90  H33  C16  C15  C14   180.00   0.0  0
 UTM  Var_01    N    C35  C34  N1    -57.31  30.0  1
 UTM  Var_02    N    C1   C2   N1     57.74  30.0  1
 UTM  Var_03    C2   N1   C34  C35    58.01  30.0  1
 UTM  Var_04    C2   C1   N    C35   -57.15  30.0  1
 UTM  Var_05    C1   N    C35  C34    56.85  30.0  1
 UTM  Var_06    C1   C2   N1   C34   -58.11  30.0  1
 UTM  Var_07    C5   C4   C3   N1   -142.65  30.0  2
 UTM  Var_08    C34  N1   C3   C4     70.69  30.0  1
 UTM  Var_09    C12  C11  C10  C9     98.57  30.0  2
 UTM  Var_10    H14  C    N    C35   177.77  30.0  3
 UTM  Var_11    C10  C9   O    C8    156.76  30.0  3
 UTM  Var_12    C11  C10  C9   O     -58.24  30.0  1

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
 UTM  plan-1  C4   0.020
 UTM  plan-1  C5   0.020
 UTM  plan-1  C6   0.020
 UTM  plan-1  C7   0.020
 UTM  plan-1  C8   0.020
 UTM  plan-1  C26  0.020
 UTM  plan-1  C3   0.020
 UTM  plan-1  C27  0.020
 UTM  plan-1  O    0.020
 UTM  plan-1  H3   0.020
 UTM  plan-1  H4   0.020
 UTM  plan-1  H12  0.020
 UTM  plan-2  C10  0.020
 UTM  plan-2  C13  0.020
 UTM  plan-2  C15  0.020
 UTM  plan-2  C17  0.020
 UTM  plan-2  C11  0.020
 UTM  plan-2  C16  0.020
 UTM  plan-2  C14  0.020
 UTM  plan-2  C12  0.020
 UTM  plan-2  H7   0.020
 UTM  plan-2  H8   0.020
 UTM  plan-2  H33  0.020
 UTM  plan-2  H34  0.020
 UTM  plan-3  N3   0.020
 UTM  plan-3  C7   0.020
 UTM  plan-3  C28  0.020
 UTM  plan-3  C27  0.020
 UTM  plan-3  C33  0.020
 UTM  plan-3  C32  0.020
 UTM  plan-3  N4   0.020
 UTM  plan-3  C31  0.020
 UTM  plan-3  C30  0.020
 UTM  plan-3  C29  0.020
 UTM  plan-3  H2   0.020
 UTM  plan-3  H13  0.020
 UTM  plan-3  H28  0.020
 UTM  plan-3  H29  0.020
 UTM  plan-3  H30  0.020
 UTM  plan-4  C17  0.020
 UTM  plan-4  C20  0.020
 UTM  plan-4  C21  0.020
 UTM  plan-4  C22  0.020
 UTM  plan-4  C24  0.020
 UTM  plan-4  C14  0.020
 UTM  plan-4  C25  0.020
 UTM  plan-4  N2   0.020
 UTM  plan-4  C23  0.020
 UTM  plan-4  C19  0.020
 UTM  plan-4  C18  0.020
 UTM  plan-4  H9   0.020
 UTM  plan-4  H10  0.020
 UTM  plan-4  H11  0.020
 UTM  plan-4  H35  0.020
 UTM  plan-4  H36  0.020
 UTM  plan-4  H37  0.020

