# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  2 13:30:42 2021
#   Inital geometry file: a 234 line input string
#   Ligand name: 1-[(10~{R},17~{S},20~{S})-17,20-bis(4-azanylbutyl)-4,9,16,19,22-pentakis(oxidanylidene)-3,8,15,18,21-pentazabicyclo[22.3.1]octacosa-1(27),24(28),25-trien-10-yl]guanidine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCCCC[C@@H]1NC(=O)Cc2cccc(CNC(=O)CCCNC(=O)[C@@H](CCCCNC(=O)[C@H](CCCCN)NC1=O)NC(N)=N)c2
#
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
 DT0  DT0  1-[(10~{R},17~{S},20~{S})-17,20-bis(4-azanylbutyl)-4,9,16,19,22-pentakis(oxidanylidene)-3,8,15,18,21-pentazabicyclo[22.3.1]octacosa-1(27),24(28),25-trien-10-yl]guanidine  ligand  101  47  .  2022-03-18  2022-07-24
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_DT0
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
 DT0  C10  C  C     0   0.571   -5.1443   6.4196  -17.8789
 DT0  N12  N  NH1   0  -0.626   -3.9136   5.0933  -19.5988
 DT0  C13  C  C     0   0.550   -2.5827   5.3832  -19.3960
 DT0  C17  C  CH2   0  -0.445   -7.3542   4.5538  -18.0947
 DT0  C21  C  C     0   0.597   -9.2300   4.9617  -15.3997
 DT0  C24  C  CH2   0  -0.432   -8.8662   5.8015  -13.0253
 DT0  C26  C  CH2   0  -0.439   -8.7018   4.3252  -10.9281
 DT0  C01  C  CR16  0  -0.338    0.4348   7.0324  -16.9402
 DT0  C02  C  CR6   0   0.105   -0.7191   7.8005  -17.0404
 DT0  C03  C  CH2   0  -0.357   -0.7707   8.9615  -18.0009
 DT0  C05  C  C     0   0.534   -2.7541   9.9187  -19.0914
 DT0  C06  C  CH2   0  -0.571   -3.8503   9.6567  -20.1013
 DT0  C07  C  CH2   0  -0.491   -5.2378   9.7741  -19.4696
 DT0  C08  C  CH2   0  -0.274   -5.4766   8.8184  -18.3099
 DT0  C11  C  CH1   0  -0.251   -4.9015   5.0563  -18.5403
 DT0  C16  C  CH2   0  -0.423   -6.2056   4.4705  -19.0906
 DT0  C18  C  CH2   0  -0.430   -8.5256   3.6484  -18.4485
 DT0  C19  C  CH2   0  -0.305   -9.7449   3.8990  -17.5627
 DT0  C23  C  CH1   0  -0.260   -8.6364   4.6667  -14.0189
 DT0  C25  C  CH2   0  -0.432   -8.2104   5.5637  -11.6678
 DT0  C27  C  CH2   0  -0.271   -7.9658   4.1042   -9.6159
 DT0  C30  C  C     0   0.576   -6.6741   3.1844  -13.9367
 DT0  C32  C  CH1   0  -0.210   -5.1538   3.1401  -13.7904
 DT0  C33  C  CH2   0  -0.429   -4.7929   2.3970  -12.4971
 DT0  C34  C  CH2   0  -0.423   -3.2914   2.2959  -12.2662
 DT0  C35  C  CH2   0  -0.426   -2.9550   1.4375  -11.0538
 DT0  C36  C  CH2   0  -0.269   -1.4652   1.4141  -10.7488
 DT0  C39  C  C     0   0.613   -3.5597   4.7736  -14.7131
 DT0  C41  C  CH2   0  -0.686   -2.9246   6.1246  -14.4369
 DT0  C42  C  CR6   0   0.165   -1.7554   6.4378  -15.3210
 DT0  C43  C  CR16  0  -0.341   -1.8078   7.4885  -16.2274
 DT0  C44  C  CR16  0  -0.296   -0.5846   5.6855  -15.2280
 DT0  C45  C  CR16  0  -0.239    0.5031   5.9803  -16.0322
 DT0  N04  N  NH1   0  -0.643   -1.9026   8.9005  -18.8955
 DT0  N09  N  NH1   0  -0.624   -5.2606   7.4506  -18.7270
 DT0  N14  N  NH2   0  -0.839   -1.9959   4.8084  -18.3144
 DT0  N15  N  N     0  -0.734   -1.9728   6.0974  -20.2840
 DT0  N20  N  NH1   0  -0.628   -9.4294   3.8650  -16.1498
 DT0  N28  N  NH2   0  -0.800   -8.4862   2.9386   -8.9162
 DT0  N29  N  NH1   0  -0.632   -7.2193   4.3906  -14.1565
 DT0  N37  N  NH2   0  -0.801   -1.1806   0.5523   -9.6102
 DT0  N38  N  NH1   0  -0.667   -4.5383   4.4447  -13.8393
 DT0  O22  O  O     0  -0.485   -9.4764   6.0986  -15.7704
 DT0  O31  O  O     0  -0.494   -7.3296   2.1586  -13.8199
 DT0  O40  O  O     0  -0.476   -3.2154   4.0340  -15.6203
 DT0  O46  O  O     0  -0.479   -5.2446   6.5401  -16.6665
 DT0  O47  O  O     0  -0.509   -2.6815  10.9908  -18.5007
 DT0  H1   H  HNH1  0   0.376   -4.2389   5.4685  -20.4781
 DT0  H2   H  HCH2  0   0.228   -6.9877   4.2903  -17.0996
 DT0  H3   H  HCH2  0   0.229   -7.7038   5.5875  -18.0260
 DT0  H4   H  HCH2  0   0.240   -8.4898   6.7367  -13.4469
 DT0  H5   H  HCH2  0   0.240   -9.9441   5.9327  -12.8987
 DT0  H6   H  HCH2  0   0.217   -9.7756   4.4252  -10.7325
 DT0  H7   H  HCH2  0   0.220   -8.5842   3.4288  -11.5437
 DT0  H8   H  HCR6  0   0.255    1.2864   7.2565  -17.5722
 DT0  H9   H  HCH2  0   0.259    0.1592   8.9929  -18.5753
 DT0  H10  H  HCH2  0   0.267   -0.8296   9.8992  -17.4479
 DT0  H11  H  HCH2  0   0.239   -3.7200   8.6867  -20.5858
 DT0  H12  H  HCH2  0   0.277   -3.7607  10.4058  -20.8915
 DT0  H13  H  HCH2  0   0.255   -5.3935  10.7915  -19.1086
 DT0  H14  H  HCH2  0   0.253   -5.9909   9.6049  -20.2435
 DT0  H15  H  HCH2  0   0.243   -4.8053   9.0494  -17.4799
 DT0  H16  H  HCH2  0   0.250   -6.4950   8.9534  -17.9349
 DT0  H17  H  HCH1  0   0.281   -4.5648   4.3963  -17.7401
 DT0  H18  H  HCH2  0   0.230   -6.4849   4.9803  -20.0184
 DT0  H19  H  HCH2  0   0.247   -6.0068   3.4292  -19.3570
 DT0  H20  H  HCH2  0   0.229   -8.8308   3.8028  -19.4879
 DT0  H21  H  HCH2  0   0.225   -8.2146   2.6022  -18.3691
 DT0  H22  H  HCH2  0   0.245  -10.1704   4.8761  -17.7863
 DT0  H24  H  HCH1  0   0.286   -9.1023   3.7536  -13.6450
 DT0  H25  H  HCH2  0   0.206   -7.1241   5.5088  -11.7936
 DT0  H26  H  HCH2  0   0.234   -8.3883   6.4455  -11.0458
 DT0  H27  H  HCH2  0   0.211   -6.9072   3.9272   -9.8300
 DT0  H28  H  HCH2  0   0.189   -8.0055   5.0286   -9.0204
 DT0  H29  H  HCH1  0   0.296   -4.7653   2.5709  -14.6376
 DT0  H30  H  HCH2  0   0.230   -5.2650   2.8952  -11.6422
 DT0  H31  H  HCH2  0   0.248   -5.2240   1.3967  -12.5497
 DT0  H32  H  HCH2  0   0.222   -2.8097   1.8785  -13.1568
 DT0  H33  H  HCH2  0   0.215   -2.8672   3.2949  -12.1279
 DT0  H34  H  HCH2  0   0.213   -3.4939   1.8177  -10.1782
 DT0  H35  H  HCH2  0   0.217   -3.3057   0.4135  -11.2135
 DT0  H36  H  HCH2  0   0.211   -0.9280   1.0229  -11.6176
 DT0  H37  H  HCH2  0   0.187   -1.1175   2.4491  -10.6137
 DT0  H38  H  HCH2  0   0.289   -2.6152   6.1452  -13.3871
 DT0  H39  H  HCH2  0   0.305   -3.6969   6.8879  -14.5415
 DT0  H40  H  HCR6  0   0.247   -2.7170   8.0742  -16.3007
 DT0  H41  H  HCR6  0   0.246   -0.5223   4.8674  -14.5209
 DT0  H42  H  HCR6  0   0.257    1.4064   5.3885  -15.9596
 DT0  H43  H  HNH1  0   0.414   -2.0273   8.0453  -19.4334
 DT0  H44  H  HNH1  0   0.388   -5.2296   7.2699  -19.7169
 DT0  H45  H  HNH2  0   0.419   -2.5425   4.4801  -17.5306
 DT0  H46  H  HNH2  0   0.393   -1.1154   5.2055  -18.0289
 DT0  H47  H  H     0   0.316   -0.9728   6.0997  -20.1098
 DT0  H48  H  HNH1  0   0.395   -9.1673   2.9719  -15.7605
 DT0  H49  H  HNH2  0   0.345   -7.9407   2.7737   -8.0801
 DT0  H50  H  HNH2  0   0.337   -9.4254   3.1360   -8.5926
 DT0  H52  H  HNH1  0   0.404   -6.6004   5.1710  -14.3247
 DT0  H53  H  HNH2  0   0.345   -0.1859   0.5564   -9.4239
 DT0  H54  H  HNH2  0   0.336   -1.6118   0.9444   -8.7818
 DT0  H56  H  HNH1  0   0.406   -4.6505   5.0426  -13.0329
 DT0  H23  H  HCH2  0   0.253  -10.5184   3.1571  -17.7674

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
 DT0  N15  C13  double    1.292  0.020  1.292
 DT0  C06  C07  single    1.529  0.020  1.529
 DT0  C06  C05  single    1.513  0.020  1.513
 DT0  C07  C08  single    1.522  0.020  1.522
 DT0  N12  C13  single    1.377  0.020  1.377
 DT0  N12  C11  single    1.448  0.020  1.448
 DT0  C13  N14  single    1.358  0.020  1.358
 DT0  N09  C08  single    1.446  0.020  1.446
 DT0  N09  C10  single    1.340  0.020  1.340
 DT0  C05  N04  single    1.342  0.020  1.342
 DT0  C05  O47  double    1.226  0.020  1.226
 DT0  C16  C11  single    1.532  0.020  1.532
 DT0  C16  C17  single    1.523  0.020  1.523
 DT0  N04  C03  single    1.444  0.020  1.444
 DT0  C11  C10  single    1.535  0.020  1.535
 DT0  C10  O46  double    1.223  0.020  1.223
 DT0  C18  C17  single    1.522  0.020  1.522
 DT0  C18  C19  single    1.528  0.020  1.528
 DT0  C03  C02  single    1.508  0.020  1.508
 DT0  C19  N20  single    1.448  0.020  1.448
 DT0  C02  C01  single    1.390  0.020  1.390
 DT0  C02  C43  aromatic  1.394  0.020  1.394
 DT0  C01  C45  aromatic  1.391  0.020  1.391
 DT0  C43  C42  aromatic  1.389  0.020  1.389
 DT0  N20  C21  single    1.344  0.020  1.344
 DT0  O40  C39  double    1.220  0.020  1.220
 DT0  C45  C44  aromatic  1.384  0.020  1.384
 DT0  C42  C44  single    1.395  0.020  1.395
 DT0  C42  C41  single    1.499  0.020  1.499
 DT0  O22  C21  double    1.221  0.020  1.221
 DT0  C21  C23  single    1.532  0.020  1.532
 DT0  C39  C41  single    1.518  0.020  1.518
 DT0  C39  N38  single    1.353  0.020  1.353
 DT0  O31  C30  double    1.223  0.020  1.223
 DT0  C30  C32  single    1.528  0.020  1.528
 DT0  C30  N29  single    1.342  0.020  1.342
 DT0  C32  N38  single    1.443  0.020  1.443
 DT0  C32  C33  single    1.535  0.020  1.535
 DT0  C23  N29  single    1.450  0.020  1.450
 DT0  C23  C24  single    1.526  0.020  1.526
 DT0  C33  C34  single    1.523  0.020  1.523
 DT0  C24  C25  single    1.526  0.020  1.526
 DT0  C34  C35  single    1.523  0.020  1.523
 DT0  C25  C26  single    1.524  0.020  1.524
 DT0  C35  C36  single    1.521  0.020  1.521
 DT0  C26  C27  single    1.521  0.020  1.521
 DT0  C36  N37  single    1.456  0.020  1.456
 DT0  C27  N28  single    1.456  0.020  1.456
 DT0  N12  H1   single    0.890  0.020  1.040
 DT0  C17  H2   single    0.970  0.020  1.090
 DT0  C17  H3   single    0.970  0.020  1.090
 DT0  C24  H4   single    0.970  0.020  1.090
 DT0  C24  H5   single    0.970  0.020  1.090
 DT0  C26  H6   single    0.970  0.020  1.090
 DT0  C26  H7   single    0.970  0.020  1.090
 DT0  C01  H8   single    0.930  0.020  1.080
 DT0  C03  H9   single    0.970  0.020  1.090
 DT0  C03  H10  single    0.970  0.020  1.090
 DT0  C06  H11  single    0.970  0.020  1.090
 DT0  C06  H12  single    0.970  0.020  1.090
 DT0  C07  H13  single    0.970  0.020  1.090
 DT0  C07  H14  single    0.970  0.020  1.090
 DT0  C08  H15  single    0.970  0.020  1.090
 DT0  C08  H16  single    0.970  0.020  1.090
 DT0  C11  H17  single    0.970  0.020  1.090
 DT0  C16  H18  single    0.970  0.020  1.090
 DT0  C16  H19  single    0.970  0.020  1.090
 DT0  C18  H20  single    0.970  0.020  1.090
 DT0  C18  H21  single    0.970  0.020  1.090
 DT0  C19  H22  single    0.970  0.020  1.090
 DT0  C23  H24  single    0.970  0.020  1.090
 DT0  C25  H25  single    0.970  0.020  1.090
 DT0  C25  H26  single    0.970  0.020  1.090
 DT0  C27  H27  single    0.970  0.020  1.090
 DT0  C27  H28  single    0.970  0.020  1.090
 DT0  C32  H29  single    0.970  0.020  1.090
 DT0  C33  H30  single    0.970  0.020  1.090
 DT0  C33  H31  single    0.970  0.020  1.090
 DT0  C34  H32  single    0.970  0.020  1.090
 DT0  C34  H33  single    0.970  0.020  1.090
 DT0  C35  H34  single    0.970  0.020  1.090
 DT0  C35  H35  single    0.970  0.020  1.090
 DT0  C36  H36  single    0.970  0.020  1.090
 DT0  C36  H37  single    0.970  0.020  1.090
 DT0  C41  H38  single    0.970  0.020  1.090
 DT0  C41  H39  single    0.970  0.020  1.090
 DT0  C43  H40  single    0.930  0.020  1.080
 DT0  C44  H41  single    0.930  0.020  1.080
 DT0  C45  H42  single    0.930  0.020  1.080
 DT0  N04  H43  single    0.860  0.020  1.020
 DT0  N09  H44  single    0.860  0.020  1.020
 DT0  N14  H45  single    0.890  0.020  1.040
 DT0  N14  H46  single    0.890  0.020  1.040
 DT0  N15  H47  single    0.890  0.020  1.040
 DT0  N20  H48  single    0.860  0.020  1.020
 DT0  N28  H49  single    0.890  0.020  1.040
 DT0  N28  H50  single    0.890  0.020  1.040
 DT0  N29  H52  single    0.860  0.020  1.020
 DT0  N37  H53  single    0.890  0.020  1.040
 DT0  N37  H54  single    0.890  0.020  1.040
 DT0  N38  H56  single    0.860  0.020  1.020
 DT0  C19  H23  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
 DT0  O46  C10  N09  123.00  3.000
 DT0  O46  C10  C11  121.87  3.000
 DT0  N09  C10  C11  115.12  3.000
 DT0  H1   N12  C11  115.22  3.000
 DT0  H1   N12  C13  111.19  3.000
 DT0  C11  N12  C13  123.84  3.000
 DT0  N15  C13  N14  125.25  3.000
 DT0  N14  C13  N12  116.47  3.000
 DT0  N15  C13  N12  118.11  3.000
 DT0  H3   C17  H2   106.14  3.000
 DT0  H3   C17  C18  109.32  3.000
 DT0  H2   C17  C18  109.05  3.000
 DT0  H3   C17  C16  109.51  3.000
 DT0  H2   C17  C16  109.23  3.000
 DT0  C18  C17  C16  113.33  3.000
 DT0  O22  C21  N20  124.10  3.000
 DT0  O22  C21  C23  122.09  3.000
 DT0  N20  C21  C23  113.81  3.000
 DT0  H5   C24  H4   106.36  3.000
 DT0  H5   C24  C25  109.84  3.000
 DT0  H4   C24  C25  109.18  3.000
 DT0  H5   C24  C23  108.25  3.000
 DT0  H4   C24  C23  109.47  3.000
 DT0  C25  C24  C23  113.49  3.000
 DT0  H7   C26  H6   106.29  3.000
 DT0  H7   C26  C27  108.33  3.000
 DT0  H6   C26  C27  109.48  3.000
 DT0  H7   C26  C25  110.99  3.000
 DT0  H6   C26  C25  109.17  3.000
 DT0  C27  C26  C25  112.39  3.000
 DT0  H8   C01  C45  119.89  3.000
 DT0  H8   C01  C02  119.74  3.000
 DT0  C45  C01  C02  120.37  3.000
 DT0  C43  C02  C03  121.13  3.000
 DT0  C43  C02  C01  118.86  3.000
 DT0  C03  C02  C01  120.00  3.000
 DT0  H10  C03  H9   106.72  3.000
 DT0  H10  C03  N04  107.96  3.000
 DT0  H9   C03  N04  110.02  3.000
 DT0  H10  C03  C02  109.94  3.000
 DT0  H9   C03  C02  109.12  3.000
 DT0  N04  C03  C02  112.89  3.000
 DT0  O47  C05  N04  123.75  3.000
 DT0  O47  C05  C06  121.05  3.000
 DT0  N04  C05  C06  115.20  3.000
 DT0  H12  C06  H11  106.16  3.000
 DT0  H12  C06  C07  108.70  3.000
 DT0  H11  C06  C07  111.09  3.000
 DT0  H12  C06  C05  107.73  3.000
 DT0  H11  C06  C05  111.31  3.000
 DT0  C07  C06  C05  111.61  3.000
 DT0  H14  C07  H13  106.29  3.000
 DT0  H14  C07  C08  109.53  3.000
 DT0  H13  C07  C08  108.13  3.000
 DT0  H14  C07  C06  108.71  3.000
 DT0  H13  C07  C06  109.75  3.000
 DT0  C08  C07  C06  114.14  3.000
 DT0  H16  C08  H15  106.60  3.000
 DT0  H16  C08  N09  110.78  3.000
 DT0  H15  C08  N09  109.12  3.000
 DT0  H16  C08  C07  109.26  3.000
 DT0  H15  C08  C07  110.47  3.000
 DT0  N09  C08  C07  110.54  3.000
 DT0  H17  C11  C16  107.16  3.000
 DT0  H17  C11  N12  109.95  3.000
 DT0  C16  C11  N12  109.14  3.000
 DT0  H17  C11  C10  105.68  3.000
 DT0  C16  C11  C10  111.09  3.000
 DT0  N12  C11  C10  113.59  3.000
 DT0  H19  C16  H18  106.46  3.000
 DT0  H19  C16  C11  107.28  3.000
 DT0  H18  C16  C11  110.09  3.000
 DT0  H19  C16  C17  110.41  3.000
 DT0  H18  C16  C17  109.66  3.000
 DT0  C11  C16  C17  112.73  3.000
 DT0  H21  C18  H20  106.44  3.000
 DT0  H21  C18  C19  109.97  3.000
 DT0  H20  C18  C19  107.76  3.000
 DT0  H21  C18  C17  109.46  3.000
 DT0  H20  C18  C17  110.58  3.000
 DT0  C19  C18  C17  112.45  3.000
 DT0  H23  C19  H22  107.13  3.000
 DT0  H23  C19  N20  108.76  3.000
 DT0  H22  C19  N20  107.85  3.000
 DT0  H23  C19  C18  110.21  3.000
 DT0  H22  C19  C18  109.87  3.000
 DT0  N20  C19  C18  112.83  3.000
 DT0  H24  C23  N29  106.88  3.000
 DT0  H24  C23  C24  109.57  3.000
 DT0  N29  C23  C24  110.52  3.000
 DT0  H24  C23  C21  107.73  3.000
 DT0  C24  C23  C21  112.67  3.000
 DT0  N29  C23  C21  109.26  3.000
 DT0  H26  C25  H25  105.50  3.000
 DT0  H26  C25  C26  109.07  3.000
 DT0  H25  C25  C26  109.57  3.000
 DT0  H26  C25  C24  108.08  3.000
 DT0  H25  C25  C24  109.38  3.000
 DT0  C26  C25  C24  114.82  3.000
 DT0  H28  C27  H27  106.06  3.000
 DT0  H28  C27  N28  113.56  3.000
 DT0  H27  C27  N28  108.08  3.000
 DT0  H28  C27  C26  109.11  3.000
 DT0  H27  C27  C26  108.84  3.000
 DT0  N28  C27  C26  110.99  3.000
 DT0  O31  C30  N29  123.50  3.000
 DT0  N29  C30  C32  116.49  3.000
 DT0  O31  C30  C32  119.98  3.000
 DT0  H29  C32  N38  107.05  3.000
 DT0  H29  C32  C33  108.53  3.000
 DT0  N38  C32  C33  111.47  3.000
 DT0  H29  C32  C30  107.14  3.000
 DT0  C33  C32  C30  109.19  3.000
 DT0  N38  C32  C30  113.25  3.000
 DT0  H31  C33  H30  106.51  3.000
 DT0  H31  C33  C34  109.64  3.000
 DT0  H30  C33  C34  109.67  3.000
 DT0  H31  C33  C32  108.09  3.000
 DT0  H30  C33  C32  109.63  3.000
 DT0  C34  C33  C32  113.07  3.000
 DT0  H33  C34  H32  106.28  3.000
 DT0  H33  C34  C35  109.17  3.000
 DT0  H32  C34  C35  109.60  3.000
 DT0  H33  C34  C33  109.93  3.000
 DT0  H32  C34  C33  109.62  3.000
 DT0  C35  C34  C33  112.09  3.000
 DT0  H35  C35  H34  106.48  3.000
 DT0  H35  C35  C36  109.20  3.000
 DT0  H34  C35  C36  109.07  3.000
 DT0  H35  C35  C34  109.90  3.000
 DT0  H34  C35  C34  109.38  3.000
 DT0  C36  C35  C34  112.63  3.000
 DT0  H37  C36  H36  106.19  3.000
 DT0  H37  C36  N37  113.52  3.000
 DT0  H36  C36  N37  108.26  3.000
 DT0  H37  C36  C35  108.65  3.000
 DT0  H36  C36  C35  109.11  3.000
 DT0  N37  C36  C35  110.94  3.000
 DT0  O40  C39  N38  122.49  3.000
 DT0  N38  C39  C41  113.68  3.000
 DT0  O40  C39  C41  123.82  3.000
 DT0  H39  C41  H38  106.19  3.000
 DT0  H39  C41  C42  110.46  3.000
 DT0  H38  C41  C42  109.95  3.000
 DT0  H39  C41  C39  108.00  3.000
 DT0  H38  C41  C39  108.02  3.000
 DT0  C42  C41  C39  113.89  3.000
 DT0  C44  C42  C43  118.90  3.000
 DT0  C44  C42  C41  120.18  3.000
 DT0  C43  C42  C41  120.91  3.000
 DT0  H40  C43  C42  118.99  3.000
 DT0  H40  C43  C02  119.65  3.000
 DT0  C42  C43  C02  121.37  3.000
 DT0  H41  C44  C45  119.66  3.000
 DT0  H41  C44  C42  119.95  3.000
 DT0  C45  C44  C42  120.39  3.000
 DT0  H42  C45  C44  120.02  3.000
 DT0  H42  C45  C01  119.88  3.000
 DT0  C44  C45  C01  120.10  3.000
 DT0  H43  N04  C05  118.86  3.000
 DT0  H43  N04  C03  117.32  3.000
 DT0  C05  N04  C03  123.77  3.000
 DT0  H44  N09  C08  117.25  3.000
 DT0  H44  N09  C10  118.79  3.000
 DT0  C08  N09  C10  123.93  3.000
 DT0  H46  N14  H45  112.41  3.000
 DT0  H46  N14  C13  115.88  3.000
 DT0  H45  N14  C13  121.43  3.000
 DT0  H47  N15  C13  110.38  3.000
 DT0  H48  N20  C19  117.00  3.000
 DT0  H48  N20  C21  117.94  3.000
 DT0  C19  N20  C21  123.91  3.000
 DT0  H50  N28  H49  105.53  3.000
 DT0  H50  N28  C27  109.21  3.000
 DT0  H49  N28  C27  109.57  3.000
 DT0  H52  N29  C30  118.22  3.000
 DT0  H52  N29  C23  117.87  3.000
 DT0  C30  N29  C23  123.54  3.000
 DT0  H54  N37  H53  105.44  3.000
 DT0  H54  N37  C36  109.10  3.000
 DT0  H53  N37  C36  109.49  3.000
 DT0  H56  N38  C39  116.88  3.000
 DT0  H56  N38  C32  117.42  3.000
 DT0  C39  N38  C32  123.38  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
 DT0  CONST_01  C42  C43  C02  C01     0.00   0.0  0
 DT0  CONST_02  C42  C44  C45  C01     0.00   0.0  0
 DT0  CONST_03  C44  C45  C01  C02     0.00   0.0  0
 DT0  CONST_04  C44  C42  C43  C02     0.00   0.0  0
 DT0  CONST_05  C45  C01  C02  C43     0.00   0.0  0
 DT0  CONST_06  C45  C44  C42  C43     0.00   0.0  0
 DT0  CONST_07  C06  C05  N04  C03   180.00   0.0  0
 DT0  CONST_08  C11  C10  N09  C08   180.00   0.0  0
 DT0  CONST_09  C23  C21  N20  C19   180.00   0.0  0
 DT0  CONST_10  C32  C30  N29  C23   180.00   0.0  0
 DT0  CONST_11  C41  C39  N38  C32   180.00   0.0  0
 DT0  CONST_12  O47  C05  N04  C03     0.00   0.0  0
 DT0  CONST_13  O46  C10  N09  C08     0.00   0.0  0
 DT0  CONST_14  O22  C21  N20  C19     0.00   0.0  0
 DT0  CONST_15  O31  C30  N29  C23     0.00   0.0  0
 DT0  CONST_16  O40  C39  N38  C32     0.00   0.0  0
 DT0  CONST_17  H40  C43  C02  C01   180.00   0.0  0
 DT0  CONST_18  H41  C44  C45  C01   180.00   0.0  0
 DT0  CONST_19  H42  C45  C01  C02   180.00   0.0  0
 DT0  CONST_20  H8   C01  C02  C03     0.00   0.0  0
 DT0  CONST_21  H43  N04  C05  C06     0.00   0.0  0
 DT0  CONST_22  H44  N09  C10  C11     0.00   0.0  0
 DT0  CONST_23  H48  N20  C21  C23     0.00   0.0  0
 DT0  CONST_24  H52  N29  C30  C32     0.00   0.0  0
 DT0  CONST_25  H56  N38  C39  C41     0.00   0.0  0
 DT0  CONST_28  H47  N15  C13  N12   180.00   0.0  0
 DT0  CONST_31  H1   N12  C13  N14   180.00   0.0  0
 DT0  Var_01    C07  C08  N09  C10   166.69  30.0  1
 DT0  Var_02    N20  C19  C18  C17   -51.65  30.0  1
 DT0  Var_03    C18  C19  N20  C21    99.23  30.0  1
 DT0  Var_04    N04  C03  C02  C01   126.77  30.0  1
 DT0  Var_05    C05  N04  C03  C02   129.10  30.0  1
 DT0  Var_06    C08  C07  C06  C05   -59.01  30.0  1
 DT0  Var_07    N09  C08  C07  C06   -56.57  30.0  1
 DT0  Var_08    N04  C05  C06  C07   119.72  30.0  1
 DT0  Var_09    C18  C17  C16  C11  -163.74  30.0  1
 DT0  Var_10    C19  C18  C17  C16  -171.39  30.0  1
 DT0  Var_11    C43  C42  C41  C39   114.94  30.0  1
 DT0  Var_12    N38  C39  C41  C42   174.58  30.0  1
 DT0  Var_13    C23  C24  C25  C26   -60.72  30.0  2
 DT0  Var_14    C35  C34  C33  C32  -174.31  30.0  3
 DT0  Var_15    C27  C26  C25  C24   177.23  30.0  3
 DT0  Var_16    N28  C27  C26  C25   178.26  30.0  3
 DT0  Var_17    C36  C35  C34  C33  -175.64  30.0  3
 DT0  Var_18    N37  C36  C35  C34  -178.27  30.0  3
 DT0  Var_19    H49  N28  C27  C26   176.10  30.0  3
 DT0  Var_20    H53  N37  C36  C35  -179.72  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
 DT0  chir_01  C11  N12  C16  C10  positiv
 DT0  chir_02  C23  C21  N29  C24  negativ
 DT0  chir_03  C32  N38  C33  C30  negativ

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
 DT0  plan-1  C01  0.020
 DT0  plan-1  C02  0.020
 DT0  plan-1  C03  0.020
 DT0  plan-1  C41  0.020
 DT0  plan-1  C42  0.020
 DT0  plan-1  C43  0.020
 DT0  plan-1  C44  0.020
 DT0  plan-1  C45  0.020
 DT0  plan-1  H8   0.020
 DT0  plan-1  H40  0.020
 DT0  plan-1  H41  0.020
 DT0  plan-1  H42  0.020
 DT0  plan-2  N12  0.020
 DT0  plan-2  C13  0.020
 DT0  plan-2  C11  0.020
 DT0  plan-2  N14  0.020
 DT0  plan-2  N15  0.020
 DT0  plan-2  H1   0.020
 DT0  plan-2  H45  0.020
 DT0  plan-2  H46  0.020
 DT0  plan-2  H47  0.020
 DT0  plan-3  C10  0.020
 DT0  plan-3  C08  0.020
 DT0  plan-3  C11  0.020
 DT0  plan-3  N09  0.020
 DT0  plan-3  O46  0.020
 DT0  plan-3  H44  0.020
 DT0  plan-4  C21  0.020
 DT0  plan-4  C19  0.020
 DT0  plan-4  C23  0.020
 DT0  plan-4  N20  0.020
 DT0  plan-4  O22  0.020
 DT0  plan-4  H48  0.020
 DT0  plan-5  C03  0.020
 DT0  plan-5  C05  0.020
 DT0  plan-5  C06  0.020
 DT0  plan-5  N04  0.020
 DT0  plan-5  O47  0.020
 DT0  plan-5  H43  0.020
 DT0  plan-6  C23  0.020
 DT0  plan-6  C30  0.020
 DT0  plan-6  C32  0.020
 DT0  plan-6  N29  0.020
 DT0  plan-6  O31  0.020
 DT0  plan-6  H52  0.020
 DT0  plan-7  C32  0.020
 DT0  plan-7  C39  0.020
 DT0  plan-7  C41  0.020
 DT0  plan-7  N38  0.020
 DT0  plan-7  O40  0.020
 DT0  plan-7  H56  0.020

