# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Sep 24 04:03:25 2022
#   Inital geometry file: a 198 line input string
#   Ligand name: [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-(propylamino)propyl]amino}butyl dihydrogen diphosphate (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
#
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
 0T1  0T1  "[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl][(3R)-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanylidene-3-(propylamino)propyl]amino]butyl] hydrogen phosphate"  ligand  86  48  .  2022-11-17  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_0T1
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
 0T1  N1A  N  N     0  -0.469  27.1306  10.9714  -30.3796
 0T1  C2A  C  CR16  0   0.044  28.1420  11.8082  -30.5926
 0T1  N3A  N  N     0  -0.456  28.2866  13.0498  -30.1608
 0T1  C4A  C  CR56  0   0.495  27.2415  13.4417  -29.4382
 0T1  C5M  C  CR56  0  -0.001  26.1163  12.6934  -29.1420
 0T1  C6A  C  CR6   0   0.461  26.0905  11.3796  -29.6441
 0T1  N6A  N  NH2   0  -0.817  25.0852  10.5365  -29.4077
 0T1  N7A  N  N     0  -0.442  25.2469  13.4103  -28.3599
 0T1  C8A  C  CR15  0   0.111  25.8314  14.5554  -28.1864
 0T1  N9A  N  NR5   0  -0.555  27.0443  14.6511  -28.8254
 0T1  C1B  C  CH1   0   0.203  28.0328  15.6899  -28.7429
 0T1  C2B  C  CH1   0  -0.005  27.4674  17.1167  -28.7224
 0T1  O2B  O  OH1   0  -0.668  27.2866  17.6459  -30.0088
 0T1  C3B  C  CH1   0  -0.096  28.5497  17.8562  -27.9391
 0T1  O3B  O  O2    0  -0.596  29.6260  18.1687  -28.8161
 0T1  P3B  P  P     0   1.445  29.8129  19.6319  -29.4629
 0T1  O7A  O  OH1   0  -0.737  30.0423  20.6387  -28.2446
 0T1  O8A  O  O     0  -0.685  30.8732  19.5889  -30.4836
 0T1  O9A  O  OH1   0  -0.763  28.3642  20.1078  -29.9007
 0T1  C4B  C  CH1   0  -0.007  29.0369  16.7965  -26.9503
 0T1  O4B  O  O2    0  -0.478  28.7760  15.5401  -27.5591
 0T1  C5B  C  CH2   0  -0.202  28.3877  16.8674  -25.5855
 0T1  O5B  O  O2    0  -0.599  26.9842  16.6630  -25.7534
 0T1  P1A  P  P     0   1.509  25.7756  17.1407  -24.8446
 0T1  O1A  O  O     0  -0.657  24.6127  17.5417  -25.6463
 0T1  O2A  O  OH1   0  -0.728  26.3478  18.1471  -23.7598
 0T1  O3A  O  O2    0  -0.683  25.4113  15.8693  -23.9209
 0T1  P2A  P  P     0   1.506  26.1888  14.8204  -22.9671
 0T1  O4A  O  OH1   0  -0.710  27.1048  15.6723  -22.0023
 0T1  O5A  O  O     0  -0.679  25.1772  13.9204  -22.3728
 0T1  O6A  O  O2    0  -0.584  27.3238  14.1708  -23.8476
 0T1  CBP  C  CT    0  -0.136  27.5217  11.8908  -24.7557
 0T1  CCP  C  CH2   0  -0.192  27.0390  13.3218  -24.9850
 0T1  CDP  C  CH3   0  -0.666  27.2109  11.1312  -26.0478
 0T1  CEP  C  CH3   0  -0.646  29.0334  11.9083  -24.5174
 0T1  CAP  C  CH1   0  -0.051  26.7556  11.2778  -23.5520
 0T1  OAP  O  OH1   0  -0.700  25.3683  11.4655  -23.6823
 0T1  C9P  C  C     0   0.508  27.0460   9.7865  -23.3746
 0T1  O9P  O  O     0  -0.491  28.1588   9.3816  -23.0630
 0T1  N8P  N  NH1   0  -0.622  26.0000   8.9769  -23.5743
 0T1  C7P  C  CH2   0  -0.289  26.0345   7.5509  -23.3374
 0T1  C6P  C  CH2   0  -0.585  26.2154   7.1816  -21.8629
 0T1  C5P  C  C     0   0.540  25.3085   8.0279  -20.9952
 0T1  O5P  O  O     0  -0.498  24.1012   8.0790  -21.1921
 0T1  N4P  N  NH1   0  -0.619  25.9282   8.7177  -20.0234
 0T1  C3P  C  CH2   0  -0.301  25.2639   9.6881  -19.1800
 0T1  C2P  C  CH2   0  -0.432  25.3237  11.1058  -19.7432
 0T1  C1P  C  CH3   0  -0.681  26.7338  11.6783  -19.7771
 0T1  H1   H  HCR6  0   0.252  28.9528  11.4155  -31.1970
 0T1  H2   H  HNH2  0   0.403  25.1077   9.6028  -29.7804
 0T1  H3   H  HNH2  0   0.412  24.2918  10.8129  -28.8563
 0T1  H4   H  HCR5  0   0.294  25.4151  15.3671  -27.6110
 0T1  H5   H  HCH1  0   0.271  28.6794  15.5678  -29.6175
 0T1  H6   H  HCH1  0   0.282  26.5413  17.1700  -28.1466
 0T1  H7   H  HOH1  0   0.487  26.3988  17.4371  -30.3225
 0T1  H8   H  HCH1  0   0.309  28.1703  18.7458  -27.4284
 0T1  H9   H  HOH1  0   0.497  30.9684  20.7354  -27.9847
 0T1  H10  H  HOH1  0   0.497  27.7823  19.3552  -30.1502
 0T1  H11  H  HCH1  0   0.290  30.1136  16.9126  -26.7903
 0T1  H12  H  HCH2  0   0.271  28.7962  16.0918  -24.9366
 0T1  H13  H  HCH2  0   0.269  28.6003  17.8404  -25.1381
 0T1  H14  H  HOH1  0   0.511  26.3642  19.0776  -24.0281
 0T1  H15  H  HOH1  0   0.512  26.6512  16.0777  -21.2488
 0T1  H16  H  HCH2  0   0.265  27.5854  13.7552  -25.8222
 0T1  H17  H  HCH2  0   0.260  25.9762  13.3467  -25.2348
 0T1  H18  H  HCH3  0   0.236  26.1408  11.0850  -26.2529
 0T1  H19  H  HCH3  0   0.242  27.6884  11.6178  -26.9002
 0T1  H20  H  HCH3  0   0.246  27.5937  10.1111  -26.0053
 0T1  H21  H  HCH3  0   0.231  29.2942  12.3770  -23.5678
 0T1  H22  H  HCH3  0   0.244  29.4476  10.9039  -24.5137
 0T1  H23  H  HCH3  0   0.225  29.5267  12.4684  -25.3144
 0T1  H24  H  HCH1  0   0.263  27.1263  11.7547  -22.6356
 0T1  H25  H  HOH1  0   0.471  25.1114  12.2433  -23.1607
 0T1  H26  H  HNH1  0   0.406  25.1065   9.4124  -23.7363
 0T1  H27  H  HCH2  0   0.256  25.0932   7.1505  -23.7074
 0T1  H28  H  HCH2  0   0.256  26.8302   7.0896  -23.9239
 0T1  H29  H  HCH2  0   0.275  25.9502   6.1295  -21.7327
 0T1  H30  H  HCH2  0   0.254  27.2602   7.2838  -21.5709
 0T1  H31  H  HNH1  0   0.400  26.9304   8.6489  -19.9584
 0T1  H32  H  HCH2  0   0.249  24.2285   9.3775  -19.0464
 0T1  H33  H  HCH2  0   0.241  25.7352   9.6592  -18.1956
 0T1  H34  H  HCH2  0   0.223  24.8898  11.1105  -20.7463
 0T1  H35  H  HCH2  0   0.226  24.6851  11.7438  -19.1269
 0T1  H36  H  HCH3  0   0.233  26.7383  12.6827  -20.2004
 0T1  H37  H  HCH3  0   0.225  27.1585  11.7374  -18.7732
 0T1  H38  H  HCH3  0   0.219  27.4049  11.0678  -20.3837

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
 0T1  N1A  C2A  aromatic  1.330  0.020  1.330
 0T1  N1A  C6A  aromatic  1.338  0.020  1.338
 0T1  C2A  N3A  aromatic  1.322  0.020  1.322
 0T1  N6A  C6A  single    1.333  0.020  1.333
 0T1  C6A  C5M  aromatic  1.407  0.020  1.407
 0T1  N3A  C4A  aromatic  1.330  0.020  1.330
 0T1  C5M  C4A  aromatic  1.383  0.020  1.383
 0T1  C5M  N7A  aromatic  1.372  0.020  1.372
 0T1  C4A  N9A  aromatic  1.370  0.020  1.370
 0T1  O2B  C2B  single    1.403  0.020  1.403
 0T1  N7A  C8A  aromatic  1.297  0.020  1.297
 0T1  O8A  P3B  double    1.472  0.020  1.472
 0T1  N9A  C8A  aromatic  1.374  0.020  1.374
 0T1  N9A  C1B  single    1.436  0.020  1.436
 0T1  C1B  C2B  single    1.535  0.020  1.535
 0T1  C1B  O4B  single    1.406  0.020  1.406
 0T1  C2B  C3B  single    1.527  0.020  1.527
 0T1  O3B  P3B  single    1.611  0.020  1.611
 0T1  O3B  C3B  single    1.423  0.020  1.423
 0T1  P3B  O9A  single    1.586  0.020  1.586
 0T1  P3B  O7A  single    1.597  0.020  1.597
 0T1  C3B  C4B  single    1.529  0.020  1.529
 0T1  O4B  C4B  single    1.420  0.020  1.420
 0T1  C4B  C5B  single    1.513  0.020  1.513
 0T1  O1A  P1A  double    1.468  0.020  1.468
 0T1  O5B  C5B  single    1.428  0.020  1.428
 0T1  O5B  P1A  single    1.586  0.020  1.586
 0T1  P1A  O2A  single    1.586  0.020  1.586
 0T1  P1A  O3A  single    1.613  0.020  1.613
 0T1  CDP  CBP  single    1.531  0.020  1.531
 0T1  CEP  CBP  single    1.530  0.020  1.530
 0T1  O3A  P2A  single    1.617  0.020  1.617
 0T1  CCP  CBP  single    1.528  0.020  1.528
 0T1  CCP  O6A  single    1.448  0.020  1.448
 0T1  CBP  CAP  single    1.553  0.020  1.553
 0T1  O6A  P2A  single    1.577  0.020  1.577
 0T1  P2A  O5A  double    1.479  0.020  1.479
 0T1  P2A  O4A  single    1.580  0.020  1.580
 0T1  CAP  C9P  single    1.530  0.020  1.530
 0T1  CAP  OAP  single    1.406  0.020  1.406
 0T1  C9P  O9P  double    1.224  0.020  1.224
 0T1  C9P  N8P  single    1.338  0.020  1.338
 0T1  N8P  C7P  single    1.446  0.020  1.446
 0T1  C7P  C6P  single    1.531  0.020  1.531
 0T1  C6P  C5P  single    1.514  0.020  1.514
 0T1  O5P  C5P  double    1.224  0.020  1.224
 0T1  C5P  N4P  single    1.343  0.020  1.343
 0T1  N4P  C3P  single    1.447  0.020  1.447
 0T1  C3P  C2P  single    1.527  0.020  1.527
 0T1  C2P  C1P  single    1.522  0.020  1.522
 0T1  C2A  H1   single    0.930  0.020  1.080
 0T1  N6A  H2   single    0.860  0.020  1.020
 0T1  N6A  H3   single    0.860  0.020  1.020
 0T1  C8A  H4   single    0.930  0.020  1.080
 0T1  C1B  H5   single    0.970  0.020  1.090
 0T1  C2B  H6   single    0.970  0.020  1.090
 0T1  O2B  H7   single    0.850  0.020  0.980
 0T1  C3B  H8   single    0.970  0.020  1.090
 0T1  O7A  H9   single    0.850  0.020  0.980
 0T1  O9A  H10  single    0.850  0.020  0.980
 0T1  C4B  H11  single    0.970  0.020  1.090
 0T1  C5B  H12  single    0.970  0.020  1.090
 0T1  C5B  H13  single    0.970  0.020  1.090
 0T1  O2A  H14  single    0.850  0.020  0.980
 0T1  O4A  H15  single    0.850  0.020  0.980
 0T1  CCP  H16  single    0.970  0.020  1.090
 0T1  CCP  H17  single    0.970  0.020  1.090
 0T1  CDP  H18  single    0.970  0.020  1.090
 0T1  CDP  H19  single    0.970  0.020  1.090
 0T1  CDP  H20  single    0.970  0.020  1.090
 0T1  CEP  H21  single    0.970  0.020  1.090
 0T1  CEP  H22  single    0.970  0.020  1.090
 0T1  CEP  H23  single    0.970  0.020  1.090
 0T1  CAP  H24  single    0.970  0.020  1.090
 0T1  OAP  H25  single    0.850  0.020  0.980
 0T1  N8P  H26  single    0.860  0.020  1.020
 0T1  C7P  H27  single    0.970  0.020  1.090
 0T1  C7P  H28  single    0.970  0.020  1.090
 0T1  C6P  H29  single    0.970  0.020  1.090
 0T1  C6P  H30  single    0.970  0.020  1.090
 0T1  N4P  H31  single    0.860  0.020  1.020
 0T1  C3P  H32  single    0.970  0.020  1.090
 0T1  C3P  H33  single    0.970  0.020  1.090
 0T1  C2P  H34  single    0.970  0.020  1.090
 0T1  C2P  H35  single    0.970  0.020  1.090
 0T1  C1P  H36  single    0.970  0.020  1.090
 0T1  C1P  H37  single    0.970  0.020  1.090
 0T1  C1P  H38  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
 0T1  C6A  N1A  C2A  119.17  3.000
 0T1  H1   C2A  N3A  116.11  3.000
 0T1  H1   C2A  N1A  115.46  3.000
 0T1  N3A  C2A  N1A  128.43  3.000
 0T1  C4A  N3A  C2A  111.61  3.000
 0T1  N9A  C4A  C5M  105.35  3.000
 0T1  N9A  C4A  N3A  128.05  3.000
 0T1  C5M  C4A  N3A  126.60  3.000
 0T1  N7A  C5M  C6A  132.84  3.000
 0T1  N7A  C5M  C4A  110.79  3.000
 0T1  C6A  C5M  C4A  116.34  3.000
 0T1  N6A  C6A  C5M  122.77  3.000
 0T1  C5M  C6A  N1A  117.84  3.000
 0T1  N6A  C6A  N1A  119.39  3.000
 0T1  H3   N6A  H2   118.45  3.000
 0T1  H3   N6A  C6A  121.24  3.000
 0T1  H2   N6A  C6A  120.30  3.000
 0T1  C8A  N7A  C5M  104.60  3.000
 0T1  H4   C8A  N9A  122.43  3.000
 0T1  H4   C8A  N7A  124.18  3.000
 0T1  N9A  C8A  N7A  113.39  3.000
 0T1  C1B  N9A  C8A  129.13  3.000
 0T1  C1B  N9A  C4A  124.41  3.000
 0T1  C8A  N9A  C4A  105.87  3.000
 0T1  H5   C1B  O4B  110.41  3.000
 0T1  H5   C1B  C2B  109.39  3.000
 0T1  O4B  C1B  C2B  106.42  3.000
 0T1  H5   C1B  N9A  106.26  3.000
 0T1  O4B  C1B  N9A  109.58  3.000
 0T1  C2B  C1B  N9A  114.81  3.000
 0T1  H6   C2B  C3B  107.88  3.000
 0T1  H6   C2B  O2B  110.85  3.000
 0T1  C3B  C2B  O2B  112.28  3.000
 0T1  H6   C2B  C1B  111.40  3.000
 0T1  C3B  C2B  C1B  101.30  3.000
 0T1  O2B  C2B  C1B  112.70  3.000
 0T1  H7   O2B  C2B  109.59  3.000
 0T1  H8   C3B  C4B  111.85  3.000
 0T1  H8   C3B  O3B  111.81  3.000
 0T1  C4B  C3B  O3B  108.04  3.000
 0T1  H8   C3B  C2B  112.80  3.000
 0T1  C4B  C3B  C2B  102.82  3.000
 0T1  O3B  C3B  C2B  109.04  3.000
 0T1  P3B  O3B  C3B  122.33  3.000
 0T1  O9A  P3B  O8A  118.36  3.000
 0T1  O9A  P3B  O7A   98.78  3.000
 0T1  O8A  P3B  O7A  116.35  3.000
 0T1  O7A  P3B  O3B  106.44  3.000
 0T1  O9A  P3B  O3B  106.10  3.000
 0T1  O8A  P3B  O3B  109.60  3.000
 0T1  H9   O7A  P3B  113.94  3.000
 0T1  H10  O9A  P3B  112.38  3.000
 0T1  H11  C4B  C5B  106.57  3.000
 0T1  H11  C4B  O4B  109.70  3.000
 0T1  C5B  C4B  O4B  110.45  3.000
 0T1  H11  C4B  C3B  109.53  3.000
 0T1  C5B  C4B  C3B  114.47  3.000
 0T1  O4B  C4B  C3B  106.10  3.000
 0T1  C4B  O4B  C1B  111.33  3.000
 0T1  H13  C5B  H12  108.48  3.000
 0T1  H13  C5B  O5B  111.54  3.000
 0T1  H12  C5B  O5B  109.64  3.000
 0T1  H13  C5B  C4B  109.14  3.000
 0T1  H12  C5B  C4B  110.04  3.000
 0T1  O5B  C5B  C4B  107.99  3.000
 0T1  P1A  O5B  C5B  129.67  3.000
 0T1  O3A  P1A  O2A  100.95  3.000
 0T1  O3A  P1A  O1A  110.43  3.000
 0T1  O2A  P1A  O1A  119.07  3.000
 0T1  O3A  P1A  O5B  105.24  3.000
 0T1  O2A  P1A  O5B  107.94  3.000
 0T1  O1A  P1A  O5B  111.90  3.000
 0T1  H14  O2A  P1A  115.22  3.000
 0T1  P2A  O3A  P1A  137.77  3.000
 0T1  O6A  P2A  O5A  117.78  3.000
 0T1  O5A  P2A  O4A  118.65  3.000
 0T1  O6A  P2A  O4A   98.38  3.000
 0T1  O4A  P2A  O3A  106.82  3.000
 0T1  O5A  P2A  O3A  107.63  3.000
 0T1  O6A  P2A  O3A  106.50  3.000
 0T1  H15  O4A  P2A  115.42  3.000
 0T1  CCP  O6A  P2A  122.60  3.000
 0T1  CAP  CBP  CEP  111.79  3.000
 0T1  CAP  CBP  CDP  110.99  3.000
 0T1  CEP  CBP  CDP  109.73  3.000
 0T1  CAP  CBP  CCP  109.28  3.000
 0T1  CEP  CBP  CCP  108.96  3.000
 0T1  CDP  CBP  CCP  105.90  3.000
 0T1  H17  CCP  H16  107.65  3.000
 0T1  H17  CCP  CBP  111.30  3.000
 0T1  H16  CCP  CBP  109.23  3.000
 0T1  H17  CCP  O6A  110.97  3.000
 0T1  H16  CCP  O6A  105.77  3.000
 0T1  CBP  CCP  O6A  111.67  3.000
 0T1  H20  CDP  H19  107.09  3.000
 0T1  H20  CDP  H18  108.20  3.000
 0T1  H19  CDP  H18  107.53  3.000
 0T1  H20  CDP  CBP  111.11  3.000
 0T1  H19  CDP  CBP  110.43  3.000
 0T1  H18  CDP  CBP  112.27  3.000
 0T1  H23  CEP  H22  107.73  3.000
 0T1  H23  CEP  H21  107.89  3.000
 0T1  H22  CEP  H21  107.64  3.000
 0T1  H23  CEP  CBP  109.78  3.000
 0T1  H22  CEP  CBP  111.50  3.000
 0T1  H21  CEP  CBP  112.12  3.000
 0T1  H24  CAP  C9P  105.23  3.000
 0T1  H24  CAP  OAP  110.65  3.000
 0T1  C9P  CAP  OAP  109.16  3.000
 0T1  H24  CAP  CBP  108.00  3.000
 0T1  OAP  CAP  CBP  111.24  3.000
 0T1  C9P  CAP  CBP  112.40  3.000
 0T1  H25  OAP  CAP  108.56  3.000
 0T1  N8P  C9P  O9P  123.26  3.000
 0T1  N8P  C9P  CAP  115.11  3.000
 0T1  O9P  C9P  CAP  121.63  3.000
 0T1  H26  N8P  C7P  118.29  3.000
 0T1  H26  N8P  C9P  117.13  3.000
 0T1  C7P  N8P  C9P  123.63  3.000
 0T1  H28  C7P  H27  107.01  3.000
 0T1  H28  C7P  C6P  109.25  3.000
 0T1  H27  C7P  C6P  109.94  3.000
 0T1  H28  C7P  N8P  110.26  3.000
 0T1  H27  C7P  N8P  106.66  3.000
 0T1  C6P  C7P  N8P  113.49  3.000
 0T1  H30  C6P  H29  106.92  3.000
 0T1  H30  C6P  C5P  111.62  3.000
 0T1  H29  C6P  C5P  108.94  3.000
 0T1  H30  C6P  C7P  110.41  3.000
 0T1  H29  C6P  C7P  108.57  3.000
 0T1  C5P  C6P  C7P  110.27  3.000
 0T1  N4P  C5P  O5P  123.36  3.000
 0T1  N4P  C5P  C6P  115.18  3.000
 0T1  O5P  C5P  C6P  121.46  3.000
 0T1  H31  N4P  C3P  117.73  3.000
 0T1  H31  N4P  C5P  118.09  3.000
 0T1  C3P  N4P  C5P  123.66  3.000
 0T1  H33  C3P  H32  106.98  3.000
 0T1  H33  C3P  C2P  109.90  3.000
 0T1  H32  C3P  C2P  110.32  3.000
 0T1  H33  C3P  N4P  108.04  3.000
 0T1  H32  C3P  N4P  108.46  3.000
 0T1  C2P  C3P  N4P  112.94  3.000
 0T1  H35  C2P  H34  106.44  3.000
 0T1  H35  C2P  C1P  109.53  3.000
 0T1  H34  C2P  C1P  110.22  3.000
 0T1  H35  C2P  C3P  108.13  3.000
 0T1  H34  C2P  C3P  109.09  3.000
 0T1  C1P  C2P  C3P  113.19  3.000
 0T1  H38  C1P  H37  107.59  3.000
 0T1  H38  C1P  H36  107.28  3.000
 0T1  H37  C1P  H36  107.80  3.000
 0T1  H38  C1P  C2P  111.82  3.000
 0T1  H37  C1P  C2P  111.11  3.000
 0T1  H36  C1P  C2P  111.04  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
 0T1  CONST_01  C4A  N3A  C2A  N1A     0.00   0.0  0
 0T1  CONST_02  C4A  C5M  C6A  N1A     0.00   0.0  0
 0T1  CONST_03  N7A  C5M  C6A  N1A   180.00   0.0  0
 0T1  CONST_04  C5M  C6A  N1A  C2A     0.00   0.0  0
 0T1  CONST_05  C5M  C4A  N3A  C2A     0.00   0.0  0
 0T1  CONST_06  N9A  C4A  N3A  C2A   180.00   0.0  0
 0T1  CONST_07  C6A  N1A  C2A  N3A     0.00   0.0  0
 0T1  CONST_08  C6A  C5M  C4A  N3A     0.00   0.0  0
 0T1  CONST_09  N7A  C5M  C4A  N3A   180.00   0.0  0
 0T1  CONST_10  C8A  N9A  C4A  N3A   180.00   0.0  0
 0T1  CONST_11  C8A  N7A  C5M  C4A     0.00   0.0  0
 0T1  CONST_12  N7A  C8A  N9A  C4A     0.00   0.0  0
 0T1  CONST_13  C8A  N9A  C4A  C5M     0.00   0.0  0
 0T1  CONST_14  N9A  C8A  N7A  C5M     0.00   0.0  0
 0T1  CONST_15  N9A  C4A  C5M  C6A   180.00   0.0  0
 0T1  CONST_16  C8A  N7A  C5M  C6A   180.00   0.0  0
 0T1  CONST_17  N9A  C4A  C5M  N7A     0.00   0.0  0
 0T1  CONST_18  C1B  N9A  C4A  N3A     0.00   0.0  0
 0T1  CONST_19  C1B  N9A  C4A  C5M   180.00   0.0  0
 0T1  CONST_20  C1B  N9A  C8A  N7A   180.00   0.0  0
 0T1  CONST_21  N6A  C6A  N1A  C2A   180.00   0.0  0
 0T1  CONST_22  N6A  C6A  C5M  C4A   180.00   0.0  0
 0T1  CONST_23  N7A  C5M  C6A  N6A     0.00   0.0  0
 0T1  CONST_24  H1   C2A  N3A  C4A   180.00   0.0  0
 0T1  CONST_25  H4   C8A  N9A  C4A   180.00   0.0  0
 0T1  CONST_26  H4   C8A  N7A  C5M   180.00   0.0  0
 0T1  CONST_27  H1   C2A  N1A  C6A   180.00   0.0  0
 0T1  CONST_28  H4   C8A  N9A  C1B     0.00   0.0  0
 0T1  CONST_29  H2   N6A  C6A  N1A     0.00   0.0  0
 0T1  CONST_30  H3   N6A  C6A  N1A   180.00   0.0  0
 0T1  CONST_31  H2   N6A  C6A  C5M   180.00   0.0  0
 0T1  CONST_32  H3   N6A  C6A  C5M     0.00   0.0  0
 0T1  CONST_33  C7P  N8P  C9P  CAP   180.00   0.0  0
 0T1  CONST_34  C7P  N8P  C9P  O9P     0.00   0.0  0
 0T1  CONST_35  C3P  N4P  C5P  C6P   180.00   0.0  0
 0T1  CONST_36  C3P  N4P  C5P  O5P     0.00   0.0  0
 0T1  CONST_37  H26  N8P  C9P  CAP     0.00   0.0  0
 0T1  CONST_38  H26  N8P  C9P  O9P   180.00   0.0  0
 0T1  CONST_39  H31  N4P  C5P  C6P     0.00   0.0  0
 0T1  CONST_40  H31  N4P  C5P  O5P   180.00   0.0  0
 0T1  Var_01    O8A  P3B  O3B  C3B  -170.91  30.0  3
 0T1  Var_02    O9A  P3B  O3B  C3B   -42.03  30.0  3
 0T1  Var_03    O7A  P3B  O3B  C3B    62.49  30.0  3
 0T1  Var_04    P1A  O5B  C5B  C4B  -154.53  30.0  1
 0T1  Var_05    O1A  P1A  O5B  C5B   142.34  30.0  3
 0T1  Var_06    O2A  P1A  O5B  C5B     9.45  30.0  3
 0T1  Var_07    O3A  P1A  O5B  C5B   -97.71  30.0  3
 0T1  Var_08    P2A  O3A  P1A  O5B    49.82  30.0  3
 0T1  Var_09    O6A  P2A  O3A  P1A   -55.19  30.0  3
 0T1  Var_10    O5A  P2A  O3A  P1A   177.63  30.0  3
 0T1  Var_11    O4A  P2A  O3A  P1A    49.19  30.0  3
 0T1  Var_12    P2A  O3A  P1A  O1A   170.75  30.0  3
 0T1  Var_13    P2A  O3A  P1A  O2A   -62.38  30.0  3
 0T1  Var_14    CCP  O6A  P2A  O3A   -65.83  30.0  1
 0T1  Var_15    CBP  CCP  O6A  P2A  -114.99  30.0  2
 0T1  Var_16    CCP  O6A  P2A  O4A  -176.23  30.0  1
 0T1  Var_17    CCP  O6A  P2A  O5A    55.05  30.0  1
 0T1  Var_18    CDP  CBP  CCP  O6A  -177.68  30.0  3
 0T1  Var_19    CEP  CBP  CCP  O6A   -59.71  30.0  3
 0T1  Var_20    CAP  CBP  CCP  O6A    62.70  30.0  3
 0T1  Var_21    C6P  C7P  N8P  C9P    65.97  30.0  3
 0T1  Var_22    C5P  C6P  C7P  N8P    44.87  30.0  3
 0T1  Var_23    O5P  C5P  C6P  C7P    54.71  30.0  3
 0T1  Var_24    N4P  C5P  C6P  C7P  -124.44  30.0  3
 0T1  Var_25    C2P  C3P  N4P  C5P   -90.91  30.0  3
 0T1  Var_26    C1P  C2P  C3P  N4P   -66.36  30.0  3
 0T1  Var_27    H12  C5B  O5B  P1A    85.57  30.0  3
 0T1  Var_28    H13  C5B  O5B  P1A   -34.61  30.0  3
 0T1  Var_29    H16  CCP  O6A  P2A   126.29  30.0  2
 0T1  Var_30    H17  CCP  O6A  P2A     9.82  30.0  2
 0T1  Var_31    H18  CDP  CBP  CCP   -63.11  30.0  3
 0T1  Var_32    H19  CDP  CBP  CCP    56.89  30.0  3
 0T1  Var_33    H20  CDP  CBP  CCP   175.57  30.0  3
 0T1  Var_34    H21  CEP  CBP  CCP    68.67  30.0  3
 0T1  Var_35    H22  CEP  CBP  CCP  -170.54  30.0  3
 0T1  Var_36    H23  CEP  CBP  CCP   -51.23  30.0  3
 0T1  Var_37    H21  CEP  CBP  CDP  -175.79  30.0  3
 0T1  Var_38    H22  CEP  CBP  CDP   -55.01  30.0  3
 0T1  Var_39    H23  CEP  CBP  CDP    64.30  30.0  3
 0T1  Var_40    H16  CCP  CBP  CDP   -61.04  30.0  1
 0T1  Var_41    H17  CCP  CBP  CDP    57.69  30.0  1
 0T1  Var_42    H18  CDP  CBP  CEP   179.44  30.0  3
 0T1  Var_43    H19  CDP  CBP  CEP   -60.56  30.0  3
 0T1  Var_44    H20  CDP  CBP  CEP    58.12  30.0  3
 0T1  Var_45    H16  CCP  CBP  CEP    56.93  30.0  1
 0T1  Var_46    H17  CCP  CBP  CEP   175.66  30.0  1
 0T1  Var_47    H18  CDP  CBP  CAP    55.39  30.0  3
 0T1  Var_48    H19  CDP  CBP  CAP   175.39  30.0  3
 0T1  Var_49    H20  CDP  CBP  CAP   -65.93  30.0  3
 0T1  Var_50    H21  CEP  CBP  CAP   -52.21  30.0  3
 0T1  Var_51    H22  CEP  CBP  CAP    68.58  30.0  3
 0T1  Var_52    H23  CEP  CBP  CAP  -172.11  30.0  3
 0T1  Var_53    H16  CCP  CBP  CAP   179.34  30.0  1
 0T1  Var_54    H17  CCP  CBP  CAP   -61.93  30.0  1
 0T1  Var_55    H27  C7P  N8P  C9P  -172.81  30.0  3
 0T1  Var_56    H28  C7P  N8P  C9P   -56.96  30.0  3
 0T1  Var_57    H29  C6P  C7P  N8P   164.14  30.0  3
 0T1  Var_58    H30  C6P  C7P  N8P   -78.95  30.0  3
 0T1  Var_59    H26  N8P  C7P  C6P  -102.53  30.0  1
 0T1  Var_60    H27  C7P  C6P  C5P   -74.49  30.0  1
 0T1  Var_61    H28  C7P  C6P  C5P   168.35  30.0  1
 0T1  Var_62    H32  C3P  N4P  C5P    31.70  30.0  3
 0T1  Var_63    H33  C3P  N4P  C5P   147.33  30.0  3
 0T1  Var_64    H29  C6P  C5P  O5P   -64.34  30.0  2
 0T1  Var_65    H30  C6P  C5P  O5P   177.82  30.0  2
 0T1  Var_66    H29  C6P  C5P  N4P   116.51  30.0  2
 0T1  Var_67    H30  C6P  C5P  N4P    -1.32  30.0  2
 0T1  Var_68    H34  C2P  C3P  N4P    56.75  30.0  3
 0T1  Var_69    H35  C2P  C3P  N4P   172.12  30.0  3
 0T1  Var_70    H36  C1P  C2P  C3P   179.01  30.0  3
 0T1  Var_71    H37  C1P  C2P  C3P   -61.01  30.0  3
 0T1  Var_72    H38  C1P  C2P  C3P    59.22  30.0  3
 0T1  Var_73    H31  N4P  C3P  C2P    80.61  30.0  2
 0T1  Var_74    H32  C3P  C2P  C1P   172.08  30.0  2
 0T1  Var_75    H33  C3P  C2P  C1P    54.35  30.0  2

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
 0T1  chir_01  C1B  N9A  C2B  O4B  negativ
 0T1  chir_02  C2B  O2B  C3B  C1B  positiv
 0T1  chir_03  C3B  O3B  C4B  C2B  positiv
 0T1  chir_04  C4B  O4B  C3B  C5B  negativ
 0T1  chir_07  CAP  CBP  C9P  OAP  positiv
 0T1  chir_08  P1A  O5B  O2A  O3A  both
 0T1  chir_09  P2A  O6A  O5A  O4A  both

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
 0T1  plan-1  N1A  0.020
 0T1  plan-1  C2A  0.020
 0T1  plan-1  N3A  0.020
 0T1  plan-1  C4A  0.020
 0T1  plan-1  C5M  0.020
 0T1  plan-1  C6A  0.020
 0T1  plan-1  N6A  0.020
 0T1  plan-1  N7A  0.020
 0T1  plan-1  C8A  0.020
 0T1  plan-1  N9A  0.020
 0T1  plan-1  C1B  0.020
 0T1  plan-1  H1   0.020
 0T1  plan-1  H4   0.020
 0T1  plan-2  C6P  0.020
 0T1  plan-2  C5P  0.020
 0T1  plan-2  O5P  0.020
 0T1  plan-2  N4P  0.020
 0T1  plan-2  C3P  0.020
 0T1  plan-2  H31  0.020
 0T1  plan-3  C6A  0.020
 0T1  plan-3  N6A  0.020
 0T1  plan-3  H2   0.020
 0T1  plan-3  H3   0.020
 0T1  plan-4  CAP  0.020
 0T1  plan-4  C9P  0.020
 0T1  plan-4  O9P  0.020
 0T1  plan-4  N8P  0.020
 0T1  plan-4  C7P  0.020
 0T1  plan-4  H26  0.020

