89T
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CBC | OBB | sing | 1.43Å | 1.41Å | |
| OBB | CAZ | sing | 1.43Å | 1.42Å | |
| CAZ | CAY | sing | 1.53Å | 1.52Å | |
| CAY | CBA | sing | 1.53Å | 1.53Å | |
| CAY | NAX | sing | 1.46Å | 1.50Å | |
| NAX | CAA | sing | 1.39Å | 1.33Å | |
| CAA | CAF | doub | 1.39Å | 1.39Å | Aromatic |
| CAA | NAB | sing | 1.32Å | 1.36Å | Aromatic |
| CAF | CAE | sing | 1.39Å | 1.37Å | Aromatic |
| NAB | CAC | doub | 1.32Å | 1.32Å | Aromatic |
| NAW | NAV | sing | 1.40Å | 1.35Å | Aromatic |
| NAW | CAS | sing | 1.37Å | 1.35Å | Aromatic |
| NAV | NAU | doub | 1.29Å | 1.34Å | Aromatic |
| CAS | CAT | sing | 1.39Å | 1.35Å | Aromatic |
| CAS | CAR | doub | 1.41Å | 1.33Å | Aromatic |
| CAE | CAD | doub | 1.39Å | 1.41Å | Aromatic |
| CAT | CAO | doub | 1.38Å | 1.40Å | Aromatic |
| CAC | CAD | sing | 1.39Å | 1.40Å | Aromatic |
| CAC | NAN | sing | 1.39Å | 1.34Å | |
| NAU | CAR | sing | 1.35Å | 1.35Å | Aromatic |
| CAR | CAQ | sing | 1.40Å | 1.34Å | Aromatic |
| CAD | NAG | sing | 1.40Å | 1.31Å | |
| CAO | NAN | sing | 1.40Å | 1.34Å | |
| CAO | CAP | sing | 1.40Å | 1.40Å | Aromatic |
| CAQ | CAP | doub | 1.36Å | 1.40Å | Aromatic |
| NAG | SAH | sing | 1.66Å | 1.68Å | |
| CAM | NAI | sing | 1.47Å | 1.47Å | |
| NAI | SAH | sing | 1.66Å | 1.74Å | |
| NAI | CAL | sing | 1.46Å | 1.49Å | |
| OAK | SAH | doub | 1.42Å | 1.54Å | |
| SAH | OAJ | doub | 1.42Å | 1.51Å | |
| CBC | H1 | sing | 1.09Å | 1.10Å | |
| CBC | H2 | sing | 1.09Å | 1.10Å | |
| CBC | H3 | sing | 1.09Å | 1.10Å | |
| CAZ | H4 | sing | 1.09Å | 1.10Å | |
| CAZ | H5 | sing | 1.09Å | 1.10Å | |
| CAY | H6 | sing | 1.09Å | 1.10Å | |
| CBA | H7 | sing | 1.09Å | 1.10Å | |
| CBA | H8 | sing | 1.09Å | 1.10Å | |
| CBA | H9 | sing | 1.09Å | 1.10Å | |
| NAX | H10 | sing | 0.97Å | 1.00Å | |
| CAF | H11 | sing | 1.08Å | 1.08Å | |
| CAE | H12 | sing | 1.08Å | 1.08Å | |
| NAG | H13 | sing | 0.97Å | 1.00Å | |
| CAL | H14 | sing | 1.09Å | 1.10Å | |
| CAL | H15 | sing | 1.09Å | 1.10Å | |
| CAL | H16 | sing | 1.09Å | 1.10Å | |
| CAM | H17 | sing | 1.09Å | 1.10Å | |
| CAM | H18 | sing | 1.09Å | 1.10Å | |
| CAM | H19 | sing | 1.09Å | 1.10Å | |
| NAN | H20 | sing | 0.97Å | 1.00Å | |
| CAT | H21 | sing | 1.08Å | 1.08Å | |
| NAW | H22 | sing | 0.97Å | 1.00Å | |
| CAQ | H23 | sing | 1.08Å | 1.08Å | |
| CAP | H24 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CBC | OBB | CAZ | 106.5° | 114.0° |
| OBB | CBC | H1 | 109.5° | 109.5° |
| OBB | CBC | H2 | 109.5° | 109.4° |
| OBB | CBC | H3 | 109.5° | 109.4° |
| OBB | CAZ | CAY | 113.4° | 109.4° |
| OBB | CAZ | H4 | 108.5° | 109.5° |
| OBB | CAZ | H5 | 108.5° | 109.5° |
| CAZ | CAY | CBA | 105.1° | 109.5° |
| CAZ | CAY | NAX | 113.6° | 109.5° |
| CAY | CAZ | H4 | 108.5° | 109.5° |
| CAY | CAZ | H5 | 108.5° | 109.4° |
| CAZ | CAY | H6 | 108.5° | 109.4° |
| CBA | CAY | NAX | 112.3° | 109.5° |
| CBA | CAY | H6 | 108.4° | 109.5° |
| CAY | CBA | H7 | 109.5° | 109.5° |
| CAY | CBA | H8 | 109.5° | 109.5° |
| CAY | CBA | H9 | 109.5° | 109.5° |
| CAY | NAX | CAA | 119.2° | 120.0° |
| NAX | CAY | H6 | 108.7° | 109.5° |
| CAY | NAX | H10 | 107.0° | 120.0° |
| NAX | CAA | CAF | 122.0° | 119.6° |
| NAX | CAA | NAB | 116.4° | 119.6° |
| CAA | NAX | H10 | 107.0° | 120.0° |
| CAF | CAA | NAB | 121.6° | 120.8° |
| CAA | CAF | CAE | 117.4° | 119.3° |
| CAA | CAF | H11 | 121.3° | 120.3° |
| CAA | NAB | CAC | 122.9° | 121.6° |
| CAF | CAE | CAD | 119.3° | 118.5° |
| CAE | CAF | H11 | 121.3° | 120.4° |
| CAF | CAE | H12 | 120.3° | 120.7° |
| NAB | CAC | CAD | 117.4° | 120.6° |
| NAB | CAC | NAN | 124.8° | 119.7° |
| NAV | NAW | CAS | 110.6° | 106.5° |
| NAW | NAV | NAU | 105.3° | 109.4° |
| NAV | NAW | H22 | 124.7° | 126.7° |
| NAW | CAS | CAT | 132.1° | 133.9° |
| NAW | CAS | CAR | 105.7° | 106.1° |
| CAS | NAW | H22 | 124.7° | 126.8° |
| NAV | NAU | CAR | 109.1° | 110.3° |
| CAT | CAS | CAR | 122.1° | 120.0° |
| CAS | CAT | CAO | 121.2° | 119.6° |
| CAS | CAT | H21 | 119.4° | 120.2° |
| CAS | CAR | NAU | 109.2° | 107.6° |
| CAS | CAR | CAQ | 119.7° | 119.4° |
| CAE | CAD | CAC | 121.2° | 119.2° |
| CAE | CAD | NAG | 123.4° | 120.4° |
| CAD | CAE | H12 | 120.3° | 120.8° |
| CAT | CAO | NAN | 127.9° | 119.9° |
| CAT | CAO | CAP | 116.2° | 120.2° |
| CAO | CAT | H21 | 119.4° | 120.1° |
| CAD | CAC | NAN | 117.8° | 119.7° |
| CAC | CAD | NAG | 115.3° | 120.4° |
| CAC | NAN | CAO | 124.4° | 120.0° |
| CAC | NAN | H20 | 117.8° | 120.0° |
| NAU | CAR | CAQ | 131.1° | 133.0° |
| CAR | CAQ | CAP | 120.8° | 120.0° |
| CAR | CAQ | H23 | 119.6° | 120.0° |
| CAD | NAG | SAH | 124.7° | 120.0° |
| CAD | NAG | H13 | 105.5° | 120.0° |
| NAN | CAO | CAP | 115.9° | 119.9° |
| CAO | NAN | H20 | 117.8° | 120.0° |
| CAO | CAP | CAQ | 119.9° | 120.7° |
| CAO | CAP | H24 | 120.1° | 119.6° |
| CAP | CAQ | H23 | 119.6° | 120.0° |
| CAQ | CAP | H24 | 120.1° | 119.7° |
| NAG | SAH | NAI | 108.0° | 107.2° |
| NAG | SAH | OAK | 108.0° | 106.4° |
| NAG | SAH | OAJ | 102.6° | 106.4° |
| SAH | NAG | H13 | 105.6° | 120.0° |
| CAM | NAI | SAH | 111.0° | 120.0° |
| CAM | NAI | CAL | 118.4° | 120.0° |
| NAI | CAM | H17 | 109.5° | 109.5° |
| NAI | CAM | H18 | 109.5° | 109.4° |
| NAI | CAM | H19 | 109.5° | 109.5° |
| SAH | NAI | CAL | 114.6° | 120.0° |
| NAI | SAH | OAK | 117.9° | 106.4° |
| NAI | SAH | OAJ | 104.1° | 106.4° |
| NAI | CAL | H14 | 109.5° | 109.5° |
| NAI | CAL | H15 | 109.5° | 109.5° |
| NAI | CAL | H16 | 109.5° | 109.4° |
| OAK | SAH | OAJ | 115.0° | 123.1° |
| H1 | CBC | H2 | 109.5° | 109.5° |
| H1 | CBC | H3 | 109.5° | 109.5° |
| H2 | CBC | H3 | 109.4° | 109.5° |
| H4 | CAZ | H5 | 109.5° | 109.5° |
| H7 | CBA | H8 | 109.4° | 109.5° |
| H7 | CBA | H9 | 109.5° | 109.4° |
| H8 | CBA | H9 | 109.5° | 109.4° |
| H14 | CAL | H15 | 109.4° | 109.5° |
| H14 | CAL | H16 | 109.5° | 109.5° |
| H15 | CAL | H16 | 109.5° | 109.4° |
| H17 | CAM | H18 | 109.5° | 109.5° |
| H17 | CAM | H19 | 109.5° | 109.5° |
| H18 | CAM | H19 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CBC | OBB | CAZ | CAY | 114.3° | 180.0° |
| OBB | CBC | H1 | H2 | 120.0° | 120.0° |
| OBB | CBC | H1 | H3 | 120.0° | 120.0° |
| OBB | CBC | H2 | H3 | 120.0° | 119.9° |
| CBC | OBB | CAZ | H4 | 125.1° | 60.0° |
| CBC | OBB | CAZ | H5 | 6.3° | 60.1° |
| OBB | CAZ | CAY | H4 | 120.6° | 120.0° |
| OBB | CAZ | CAY | H5 | 120.6° | 120.0° |
| OBB | CAZ | CAY | CBA | 171.2° | 55.0° |
| OBB | CAZ | CAY | NAX | 65.6° | 65.0° |
| CAZ | OBB | CBC | H1 | 180.0° | 60.0° |
| CAZ | OBB | CBC | H2 | 60.0° | 180.0° |
| CAZ | OBB | CBC | H3 | 60.0° | 60.1° |
| OBB | CAZ | H4 | H5 | 118.2° | 120.1° |
| OBB | CAZ | CAY | H6 | 55.4° | 175.0° |
| CAZ | CAY | CBA | NAX | 124.0° | 120.0° |
| CAZ | CAY | CBA | H6 | 115.9° | 120.0° |
| CAZ | CAY | NAX | H6 | 121.0° | 120.0° |
| CAZ | CAY | NAX | CAA | 146.6° | 155.0° |
| CAY | CAZ | H4 | H5 | 118.2° | 120.0° |
| CAZ | CAY | CBA | H7 | 180.0° | 180.0° |
| CAZ | CAY | CBA | H8 | 60.0° | 60.0° |
| CAZ | CAY | CBA | H9 | 60.0° | 60.0° |
| CAZ | CAY | NAX | H10 | 25.3° | 25.1° |
| CBA | CAY | NAX | H6 | 119.9° | 120.0° |
| CBA | CAY | NAX | CAA | 94.3° | 85.0° |
| CBA | CAY | CAZ | H4 | 68.2° | 65.0° |
| CBA | CAY | CAZ | H5 | 50.6° | 175.0° |
| CAY | CBA | H7 | H8 | 120.0° | 120.1° |
| CAY | CBA | H7 | H9 | 120.0° | 120.0° |
| CAY | CBA | H8 | H9 | 120.0° | 120.1° |
| CBA | CAY | NAX | H10 | 144.4° | 95.0° |
| CAY | NAX | CAA | H10 | 121.3° | 179.9° |
| CAY | NAX | CAA | CAF | 174.1° | 0.0° |
| CAY | NAX | CAA | NAB | 6.0° | 179.7° |
| NAX | CAY | CAZ | H4 | 54.9° | 175.0° |
| NAX | CAY | CAZ | H5 | 173.8° | 55.0° |
| NAX | CAY | CBA | H7 | 56.0° | 60.0° |
| NAX | CAY | CBA | H8 | 64.0° | 60.0° |
| NAX | CAY | CBA | H9 | 176.0° | 180.0° |
| NAX | CAA | CAF | NAB | 179.9° | 179.7° |
| NAX | CAA | CAF | CAE | 178.3° | 180.0° |
| NAX | CAA | NAB | CAC | 178.0° | 180.0° |
| CAA | NAX | CAY | H6 | 25.7° | 35.0° |
| NAX | CAA | CAF | H11 | 1.7° | 0.0° |
| CAA | CAF | CAE | H11 | 180.0° | 179.9° |
| CAF | CAA | NAB | CAC | 1.9° | 0.3° |
| CAA | CAF | CAE | CAD | 0.2° | 0.0° |
| CAF | CAA | NAX | H10 | 52.7° | 180.0° |
| CAA | CAF | CAE | H12 | 179.8° | 180.0° |
| NAB | CAA | CAF | CAE | 1.6° | 0.3° |
| CAA | NAB | CAC | CAD | 0.6° | 0.0° |
| CAA | NAB | CAC | NAN | 179.8° | 180.0° |
| NAB | CAA | NAX | H10 | 127.4° | 0.3° |
| NAB | CAA | CAF | H11 | 178.4° | 179.7° |
| CAF | CAE | CAD | H12 | 180.0° | 180.0° |
| CAF | CAE | CAD | CAC | 1.0° | 0.3° |
| CAF | CAE | CAD | NAG | 177.0° | 180.0° |
| NAB | CAC | CAD | CAE | 0.8° | 0.3° |
| NAB | CAC | CAD | NAN | 179.2° | 180.0° |
| NAB | CAC | CAD | NAG | 177.1° | 180.0° |
| NAB | CAC | NAN | CAO | 33.5° | 5.6° |
| NAB | CAC | NAN | H20 | 146.5° | 174.3° |
| NAV | NAW | CAS | H22 | 180.0° | 180.0° |
| NAV | NAW | CAS | CAT | 178.3° | 180.0° |
| NAV | NAW | CAS | CAR | 0.3° | 0.0° |
| NAW | NAV | NAU | CAR | 1.3° | 0.0° |
| CAS | NAW | NAV | NAU | 0.6° | 0.0° |
| NAW | CAS | CAT | CAR | 177.7° | 180.0° |
| NAW | CAS | CAT | CAO | 179.4° | 180.0° |
| NAW | CAS | CAR | NAU | 1.2° | 0.0° |
| NAW | CAS | CAR | CAQ | 179.7° | 180.0° |
| NAW | CAS | CAT | H21 | 0.6° | 0.1° |
| NAV | NAU | CAR | CAS | 1.6° | 0.0° |
| NAV | NAU | CAR | CAQ | 179.4° | 180.0° |
| NAU | NAV | NAW | H22 | 179.4° | 180.0° |
| CAS | CAT | CAO | H21 | 180.0° | 179.9° |
| CAT | CAS | CAR | NAU | 179.4° | 179.9° |
| CAT | CAS | CAR | CAQ | 1.5° | 0.0° |
| CAS | CAT | CAO | NAN | 179.9° | 180.0° |
| CAS | CAT | CAO | CAP | 0.1° | 0.2° |
| CAT | CAS | NAW | H22 | 1.7° | 0.1° |
| CAR | CAS | CAT | CAO | 1.8° | 0.1° |
| CAS | CAR | NAU | CAQ | 179.0° | 179.9° |
| CAS | CAR | CAQ | CAP | 0.5° | 0.3° |
| CAR | CAS | CAT | H21 | 178.3° | 180.0° |
| CAR | CAS | NAW | H22 | 179.7° | 180.0° |
| CAS | CAR | CAQ | H23 | 179.4° | 180.0° |
| CAE | CAD | CAC | NAG | 176.3° | 179.7° |
| CAE | CAD | CAC | NAN | 178.4° | 179.7° |
| CAE | CAD | NAG | SAH | 71.7° | 35.1° |
| CAD | CAE | CAF | H11 | 179.8° | 180.0° |
| CAE | CAD | NAG | H13 | 166.2° | 145.0° |
| CAT | CAO | NAN | CAC | 12.8° | 38.1° |
| CAT | CAO | NAN | CAP | 179.8° | 179.8° |
| CAT | CAO | CAP | CAQ | 2.1° | 0.5° |
| CAT | CAO | NAN | H20 | 167.2° | 141.9° |
| CAT | CAO | CAP | H24 | 177.9° | 179.8° |
| CAD | CAC | NAN | CAO | 147.4° | 174.4° |
| CAC | CAD | NAG | SAH | 112.1° | 145.2° |
| CAC | CAD | CAE | H12 | 179.0° | 179.7° |
| CAC | CAD | NAG | H13 | 10.0° | 34.7° |
| CAD | CAC | NAN | H20 | 32.6° | 5.7° |
| NAN | CAC | CAD | NAG | 2.1° | 0.0° |
| CAC | NAN | CAO | H20 | 180.0° | 180.0° |
| CAC | NAN | CAO | CAP | 167.3° | 142.1° |
| NAU | CAR | CAQ | CAP | 178.3° | 179.8° |
| NAU | CAR | CAQ | H23 | 1.7° | 0.0° |
| CAR | CAQ | CAP | CAO | 2.4° | 0.6° |
| CAR | CAQ | CAP | H23 | 180.0° | 179.7° |
| CAR | CAQ | CAP | H24 | 177.6° | 179.7° |
| CAD | NAG | SAH | H13 | 122.0° | 179.9° |
| CAD | NAG | SAH | NAI | 69.5° | 65.0° |
| CAD | NAG | SAH | OAK | 59.0° | 48.6° |
| CAD | NAG | SAH | OAJ | 179.1° | 178.5° |
| NAG | CAD | CAE | H12 | 3.0° | 0.0° |
| NAN | CAO | CAP | CAQ | 178.1° | 179.7° |
| NAN | CAO | CAT | H21 | 0.0° | 0.0° |
| NAN | CAO | CAP | H24 | 1.9° | 0.0° |
| CAO | CAP | CAQ | H24 | 180.0° | 179.7° |
| CAP | CAO | NAN | H20 | 12.7° | 37.8° |
| CAP | CAO | CAT | H21 | 179.9° | 179.7° |
| CAO | CAP | CAQ | H23 | 177.6° | 179.7° |
| NAG | SAH | NAI | CAM | 91.9° | 90.0° |
| NAG | SAH | NAI | OAK | 122.7° | 113.6° |
| NAG | SAH | NAI | OAJ | 108.6° | 113.5° |
| NAG | SAH | NAI | CAL | 130.6° | 90.0° |
| NAG | SAH | OAK | OAJ | 113.9° | 122.9° |
| CAM | NAI | SAH | CAL | 137.5° | 180.0° |
| CAM | NAI | SAH | OAK | 30.8° | 23.6° |
| CAM | NAI | SAH | OAJ | 159.5° | 156.4° |
| CAM | NAI | CAL | H14 | 180.0° | 90.0° |
| CAM | NAI | CAL | H15 | 60.0° | 30.0° |
| CAM | NAI | CAL | H16 | 60.0° | 150.0° |
| NAI | CAM | H17 | H18 | 120.0° | 120.0° |
| NAI | CAM | H17 | H19 | 120.0° | 120.1° |
| NAI | CAM | H18 | H19 | 120.0° | 120.0° |
| NAI | SAH | OAK | OAJ | 123.4° | 122.9° |
| NAI | SAH | NAG | H13 | 168.5° | 115.0° |
| SAH | NAI | CAL | H14 | 45.9° | 90.0° |
| SAH | NAI | CAL | H15 | 165.9° | 150.0° |
| SAH | NAI | CAL | H16 | 74.1° | 30.0° |
| SAH | NAI | CAM | H17 | 180.0° | 90.0° |
| SAH | NAI | CAM | H18 | 60.0° | 150.0° |
| SAH | NAI | CAM | H19 | 60.0° | 30.1° |
| CAL | NAI | SAH | OAK | 106.7° | 156.4° |
| CAL | NAI | SAH | OAJ | 22.0° | 23.5° |
| NAI | CAL | H14 | H15 | 120.0° | 120.0° |
| NAI | CAL | H14 | H16 | 120.0° | 120.0° |
| NAI | CAL | H15 | H16 | 120.0° | 120.0° |
| CAL | NAI | CAM | H17 | 44.4° | 90.0° |
| CAL | NAI | CAM | H18 | 164.4° | 30.0° |
| CAL | NAI | CAM | H19 | 75.7° | 149.9° |
| OAK | SAH | NAG | H13 | 63.0° | 131.4° |
| OAJ | SAH | NAG | H13 | 58.9° | 1.4° |
| H1 | CBC | H2 | H3 | 120.0° | 120.1° |
| H4 | CAZ | CAY | H6 | 176.0° | 55.0° |
| H5 | CAZ | CAY | H6 | 65.1° | 65.0° |
| H6 | CAY | CBA | H7 | 64.1° | 60.0° |
| H6 | CAY | CBA | H8 | 175.9° | 180.0° |
| H6 | CAY | CBA | H9 | 55.9° | 60.0° |
| H6 | CAY | NAX | H10 | 95.7° | 145.0° |
| H7 | CBA | H8 | H9 | 120.0° | 119.9° |
| H11 | CAF | CAE | H12 | 0.2° | 0.1° |
| H14 | CAL | H15 | H16 | 120.0° | 120.0° |
| H17 | CAM | H18 | H19 | 120.0° | 120.0° |
| H23 | CAQ | CAP | H24 | 2.4° | 0.0° |
