9O2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAJ | CAH | sing | 1.53Å | 1.50Å | |
| CAH | CAG | sing | 1.51Å | 1.54Å | |
| NAQ | CBD | sing | 1.39Å | 1.30Å | |
| OAI | CAG | doub | 1.21Å | 1.24Å | |
| CAG | NAF | sing | 1.35Å | 1.33Å | |
| CBD | CBC | doub | 1.38Å | 1.42Å | Aromatic |
| CBD | CBE | sing | 1.40Å | 1.39Å | Aromatic |
| CBC | C4 | sing | 1.40Å | 1.39Å | Aromatic |
| NAF | CAN | sing | 1.40Å | 1.33Å | |
| CBE | CAZ | doub | 1.36Å | 1.42Å | Aromatic |
| C4 | N3 | doub | 1.34Å | 1.36Å | Aromatic |
| C4 | C5 | sing | 1.42Å | 1.41Å | Aromatic |
| N3 | C2 | sing | 1.32Å | 1.33Å | Aromatic |
| CAO | CAN | doub | 1.39Å | 1.39Å | Aromatic |
| CAO | CAP | sing | 1.39Å | 1.39Å | Aromatic |
| CAN | CAM | sing | 1.39Å | 1.38Å | Aromatic |
| CAZ | C5 | sing | 1.40Å | 1.42Å | Aromatic |
| C5 | C6 | doub | 1.42Å | 1.38Å | Aromatic |
| C2 | CAP | sing | 1.48Å | 1.40Å | |
| C2 | N1 | doub | 1.33Å | 1.35Å | Aromatic |
| CAP | CAK | doub | 1.39Å | 1.37Å | Aromatic |
| CAM | CAL | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | N1 | sing | 1.33Å | 1.33Å | Aromatic |
| C6 | NAS | sing | 1.38Å | 1.31Å | |
| CAK | CAL | sing | 1.38Å | 1.39Å | Aromatic |
| NAS | CAU | sing | 1.47Å | 1.40Å | |
| CAU | CAR | sing | 1.53Å | 1.46Å | |
| CAR | CAT | sing | 1.51Å | 1.43Å | |
| CAA | CAT | doub | 1.38Å | 1.40Å | Aromatic |
| CAA | CAB | sing | 1.38Å | 1.40Å | Aromatic |
| CAT | CAE | sing | 1.38Å | 1.40Å | Aromatic |
| CAB | CAC | doub | 1.38Å | 1.39Å | Aromatic |
| CAE | CAD | doub | 1.38Å | 1.40Å | Aromatic |
| CAC | CAD | sing | 1.38Å | 1.37Å | Aromatic |
| CAJ | H1 | sing | 1.09Å | 1.10Å | |
| CAJ | H2 | sing | 1.09Å | 1.10Å | |
| CAJ | H3 | sing | 1.09Å | 1.10Å | |
| CAH | H4 | sing | 1.09Å | 1.10Å | |
| CAH | H5 | sing | 1.09Å | 1.10Å | |
| NAF | H6 | sing | 0.97Å | 1.00Å | |
| CAO | H7 | sing | 1.08Å | 1.08Å | |
| CAM | H8 | sing | 1.08Å | 1.08Å | |
| CAL | H9 | sing | 1.08Å | 1.08Å | |
| CAK | H10 | sing | 1.08Å | 1.08Å | |
| CBC | H11 | sing | 1.08Å | 1.08Å | |
| NAQ | H12 | sing | 0.97Å | 1.00Å | |
| NAQ | H13 | sing | 0.97Å | 1.00Å | |
| CBE | H14 | sing | 1.08Å | 1.08Å | |
| CAZ | H15 | sing | 1.08Å | 1.08Å | |
| NAS | H16 | sing | 0.97Å | 1.00Å | |
| CAU | H17 | sing | 1.09Å | 1.10Å | |
| CAU | H18 | sing | 1.09Å | 1.10Å | |
| CAR | H19 | sing | 1.09Å | 1.10Å | |
| CAR | H20 | sing | 1.09Å | 1.10Å | |
| CAA | H21 | sing | 1.08Å | 1.08Å | |
| CAB | H22 | sing | 1.08Å | 1.08Å | |
| CAC | H23 | sing | 1.08Å | 1.08Å | |
| CAD | H24 | sing | 1.08Å | 1.08Å | |
| CAE | H25 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAJ | CAH | CAG | 104.2° | 109.5° |
| CAH | CAJ | H1 | 109.5° | 109.5° |
| CAH | CAJ | H2 | 109.4° | 109.5° |
| CAH | CAJ | H3 | 109.4° | 109.4° |
| CAJ | CAH | H4 | 110.8° | 109.5° |
| CAJ | CAH | H5 | 110.8° | 109.5° |
| CAH | CAG | OAI | 123.1° | 120.0° |
| CAH | CAG | NAF | 112.0° | 120.0° |
| CAG | CAH | H4 | 110.8° | 109.5° |
| CAG | CAH | H5 | 110.8° | 109.5° |
| NAQ | CBD | CBC | 118.9° | 119.7° |
| NAQ | CBD | CBE | 118.3° | 119.6° |
| CBD | NAQ | H12 | 109.5° | 120.0° |
| CBD | NAQ | H13 | 109.4° | 120.0° |
| OAI | CAG | NAF | 124.9° | 120.0° |
| CAG | NAF | CAN | 123.0° | 120.0° |
| CAG | NAF | H6 | 118.5° | 120.0° |
| CBC | CBD | CBE | 122.7° | 120.7° |
| CBD | CBC | C4 | 120.9° | 119.5° |
| CBD | CBC | H11 | 119.5° | 120.3° |
| CBD | CBE | CAZ | 116.4° | 120.8° |
| CBD | CBE | H14 | 121.8° | 119.5° |
| CBC | C4 | N3 | 121.8° | 121.8° |
| CBC | C4 | C5 | 117.3° | 119.4° |
| C4 | CBC | H11 | 119.5° | 120.3° |
| NAF | CAN | CAO | 123.7° | 120.0° |
| NAF | CAN | CAM | 115.6° | 120.0° |
| CAN | NAF | H6 | 118.5° | 120.0° |
| CBE | CAZ | C5 | 120.9° | 119.8° |
| CAZ | CBE | H14 | 121.8° | 119.6° |
| CBE | CAZ | H15 | 119.6° | 120.1° |
| N3 | C4 | C5 | 120.9° | 118.8° |
| C4 | N3 | C2 | 120.6° | 120.4° |
| C4 | C5 | CAZ | 121.7° | 119.9° |
| C4 | C5 | C6 | 115.7° | 118.3° |
| N3 | C2 | CAP | 122.8° | 118.6° |
| N3 | C2 | N1 | 118.9° | 122.7° |
| CAN | CAO | CAP | 121.3° | 119.8° |
| CAO | CAN | CAM | 120.5° | 120.0° |
| CAN | CAO | H7 | 119.4° | 120.1° |
| CAO | CAP | C2 | 123.3° | 120.1° |
| CAO | CAP | CAK | 117.2° | 119.9° |
| CAP | CAO | H7 | 119.3° | 120.1° |
| CAN | CAM | CAL | 118.8° | 120.2° |
| CAN | CAM | H8 | 120.6° | 119.9° |
| CAZ | C5 | C6 | 122.6° | 121.9° |
| C5 | CAZ | H15 | 119.5° | 120.1° |
| C5 | C6 | N1 | 121.2° | 118.3° |
| C5 | C6 | NAS | 117.7° | 120.8° |
| CAP | C2 | N1 | 118.1° | 118.7° |
| C2 | CAP | CAK | 119.2° | 120.0° |
| C2 | N1 | C6 | 122.6° | 121.5° |
| CAP | CAK | CAL | 122.2° | 120.0° |
| CAP | CAK | H10 | 118.9° | 120.0° |
| CAM | CAL | CAK | 119.8° | 120.2° |
| CAL | CAM | H8 | 120.6° | 119.9° |
| CAM | CAL | H9 | 120.1° | 119.9° |
| N1 | C6 | NAS | 121.1° | 120.9° |
| C6 | NAS | CAU | 116.9° | 120.0° |
| C6 | NAS | H16 | 107.6° | 120.0° |
| CAK | CAL | H9 | 120.1° | 119.9° |
| CAL | CAK | H10 | 118.9° | 120.0° |
| NAS | CAU | CAR | 101.4° | 109.5° |
| CAU | NAS | H16 | 107.6° | 120.0° |
| NAS | CAU | H17 | 111.4° | 109.5° |
| NAS | CAU | H18 | 111.4° | 109.4° |
| CAU | CAR | CAT | 108.7° | 109.5° |
| CAR | CAU | H17 | 111.5° | 109.5° |
| CAR | CAU | H18 | 111.4° | 109.5° |
| CAU | CAR | H19 | 109.7° | 109.4° |
| CAU | CAR | H20 | 109.7° | 109.4° |
| CAR | CAT | CAA | 127.0° | 120.0° |
| CAR | CAT | CAE | 117.3° | 120.0° |
| CAT | CAR | H19 | 109.6° | 109.5° |
| CAT | CAR | H20 | 109.7° | 109.5° |
| CAT | CAA | CAB | 120.2° | 120.0° |
| CAA | CAT | CAE | 115.7° | 120.0° |
| CAT | CAA | H21 | 119.9° | 120.0° |
| CAA | CAB | CAC | 122.4° | 120.0° |
| CAB | CAA | H21 | 119.9° | 120.0° |
| CAA | CAB | H22 | 118.8° | 120.0° |
| CAT | CAE | CAD | 124.6° | 120.0° |
| CAT | CAE | H25 | 117.7° | 120.0° |
| CAB | CAC | CAD | 118.4° | 120.0° |
| CAC | CAB | H22 | 118.8° | 120.0° |
| CAB | CAC | H23 | 120.8° | 120.0° |
| CAE | CAD | CAC | 118.7° | 120.0° |
| CAE | CAD | H24 | 120.7° | 120.0° |
| CAD | CAE | H25 | 117.7° | 120.0° |
| CAD | CAC | H23 | 120.8° | 120.0° |
| CAC | CAD | H24 | 120.6° | 120.0° |
| H1 | CAJ | H2 | 109.5° | 109.5° |
| H1 | CAJ | H3 | 109.5° | 109.4° |
| H2 | CAJ | H3 | 109.5° | 109.4° |
| H4 | CAH | H5 | 109.5° | 109.5° |
| H12 | NAQ | H13 | 109.5° | 120.0° |
| H17 | CAU | H18 | 109.5° | 109.4° |
| H19 | CAR | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAJ | CAH | CAG | H4 | 119.2° | 120.0° |
| CAJ | CAH | CAG | H5 | 119.1° | 120.0° |
| CAJ | CAH | CAG | OAI | 32.4° | 0.0° |
| CAJ | CAH | CAG | NAF | 147.9° | 180.0° |
| CAH | CAJ | H1 | H2 | 120.0° | 120.1° |
| CAH | CAJ | H1 | H3 | 120.0° | 120.0° |
| CAH | CAJ | H2 | H3 | 120.0° | 120.0° |
| CAJ | CAH | H4 | H5 | 122.4° | 120.0° |
| CAH | CAG | OAI | NAF | 179.6° | 180.0° |
| CAH | CAG | NAF | CAN | 179.6° | 175.3° |
| CAG | CAH | CAJ | H1 | 180.0° | 60.0° |
| CAG | CAH | CAJ | H2 | 60.0° | 60.0° |
| CAG | CAH | CAJ | H3 | 60.0° | 180.0° |
| CAG | CAH | H4 | H5 | 122.4° | 120.0° |
| CAH | CAG | NAF | H6 | 0.4° | 4.6° |
| NAQ | CBD | CBC | CBE | 176.6° | 179.9° |
| NAQ | CBD | CBC | C4 | 179.0° | 180.0° |
| NAQ | CBD | CBE | CAZ | 178.6° | 179.7° |
| NAQ | CBD | CBC | H11 | 0.9° | 0.1° |
| CBD | NAQ | H12 | H13 | 120.0° | 180.0° |
| NAQ | CBD | CBE | H14 | 1.4° | 0.1° |
| OAI | CAG | NAF | CAN | 0.8° | 4.7° |
| OAI | CAG | CAH | H4 | 86.8° | 120.0° |
| OAI | CAG | CAH | H5 | 151.5° | 120.0° |
| OAI | CAG | NAF | H6 | 179.3° | 175.4° |
| CAG | NAF | CAN | H6 | 180.0° | 179.9° |
| CAG | NAF | CAN | CAO | 56.8° | 35.4° |
| CAG | NAF | CAN | CAM | 127.7° | 144.9° |
| NAF | CAG | CAH | H4 | 92.9° | 60.0° |
| NAF | CAG | CAH | H5 | 28.8° | 60.0° |
| CBD | CBC | C4 | H11 | 180.0° | 179.9° |
| CBC | CBD | CBE | CAZ | 2.0° | 0.4° |
| CBD | CBC | C4 | N3 | 178.6° | 180.0° |
| CBD | CBC | C4 | C5 | 1.4° | 0.2° |
| CBC | CBD | NAQ | H12 | 180.0° | 0.1° |
| CBC | CBD | NAQ | H13 | 60.0° | 180.0° |
| CBC | CBD | CBE | H14 | 178.0° | 180.0° |
| CBE | CBD | CBC | C4 | 2.5° | 0.1° |
| CBD | CBE | CAZ | H14 | 180.0° | 179.6° |
| CBD | CBE | CAZ | C5 | 0.7° | 0.4° |
| CBE | CBD | CBC | H11 | 177.5° | 180.0° |
| CBE | CBD | NAQ | H12 | 3.3° | 180.0° |
| CBE | CBD | NAQ | H13 | 123.3° | 0.1° |
| CBD | CBE | CAZ | H15 | 179.4° | 180.0° |
| CBC | C4 | N3 | C5 | 180.0° | 179.8° |
| CBC | C4 | N3 | C2 | 178.1° | 179.7° |
| CBC | C4 | C5 | CAZ | 0.1° | 0.2° |
| CBC | C4 | C5 | C6 | 179.0° | 179.7° |
| NAF | CAN | CAO | CAM | 175.3° | 179.7° |
| NAF | CAN | CAO | CAP | 179.6° | 179.9° |
| NAF | CAN | CAM | CAL | 179.5° | 180.0° |
| NAF | CAN | CAO | H7 | 0.4° | 0.0° |
| NAF | CAN | CAM | H8 | 0.5° | 0.1° |
| CBE | CAZ | C5 | C4 | 0.3° | 0.1° |
| CBE | CAZ | C5 | H15 | 180.0° | 179.6° |
| CBE | CAZ | C5 | C6 | 179.3° | 179.9° |
| N3 | C4 | C5 | CAZ | 179.9° | 180.0° |
| N3 | C4 | C5 | C6 | 1.0° | 0.0° |
| C4 | N3 | C2 | CAP | 177.5° | 180.0° |
| C4 | N3 | C2 | N1 | 1.8° | 0.0° |
| N3 | C4 | CBC | H11 | 1.5° | 0.1° |
| C5 | C4 | N3 | C2 | 2.0° | 0.0° |
| C4 | C5 | CAZ | C6 | 179.0° | 180.0° |
| C4 | C5 | C6 | N1 | 0.1° | 0.0° |
| C4 | C5 | C6 | NAS | 179.5° | 180.0° |
| C5 | C4 | CBC | H11 | 178.6° | 179.7° |
| C4 | C5 | CAZ | H15 | 179.7° | 179.7° |
| N3 | C2 | CAP | CAO | 5.6° | 0.0° |
| N3 | C2 | CAP | N1 | 175.7° | 180.0° |
| N3 | C2 | CAP | CAK | 179.7° | 180.0° |
| N3 | C2 | N1 | C6 | 0.7° | 0.0° |
| CAN | CAO | CAP | H7 | 180.0° | 180.0° |
| CAN | CAO | CAP | C2 | 178.7° | 180.0° |
| CAN | CAO | CAP | CAK | 3.9° | 0.0° |
| CAO | CAN | CAM | CAL | 3.9° | 0.3° |
| CAO | CAN | NAF | H6 | 123.2° | 144.7° |
| CAO | CAN | CAM | H8 | 176.1° | 179.8° |
| CAP | CAO | CAN | CAM | 4.4° | 0.2° |
| CAO | CAP | C2 | CAK | 174.7° | 180.0° |
| CAO | CAP | C2 | N1 | 170.1° | 180.0° |
| CAO | CAP | CAK | CAL | 3.2° | 0.3° |
| CAO | CAP | CAK | H10 | 176.8° | 180.0° |
| CAN | CAM | CAL | H8 | 180.0° | 180.0° |
| CAN | CAM | CAL | CAK | 3.1° | 0.0° |
| CAM | CAN | NAF | H6 | 52.3° | 35.0° |
| CAM | CAN | CAO | H7 | 175.6° | 179.7° |
| CAN | CAM | CAL | H9 | 176.9° | 180.0° |
| CAZ | C5 | C6 | N1 | 179.0° | 180.0° |
| CAZ | C5 | C6 | NAS | 0.4° | 0.0° |
| C5 | CAZ | CBE | H14 | 179.4° | 180.0° |
| C5 | C6 | N1 | C2 | 0.2° | 0.0° |
| C5 | C6 | N1 | NAS | 179.4° | 180.0° |
| C5 | C6 | NAS | CAU | 113.2° | 180.0° |
| C6 | C5 | CAZ | H15 | 0.6° | 0.3° |
| C5 | C6 | NAS | H16 | 125.7° | 0.0° |
| CAP | C2 | N1 | C6 | 176.6° | 180.0° |
| C2 | CAP | CAK | CAL | 178.2° | 179.7° |
| C2 | CAP | CAO | H7 | 1.3° | 0.0° |
| C2 | CAP | CAK | H10 | 1.8° | 0.0° |
| N1 | C2 | CAP | CAK | 4.6° | 0.0° |
| C2 | N1 | C6 | NAS | 179.6° | 180.0° |
| CAP | CAK | CAL | CAM | 2.9° | 0.2° |
| CAP | CAK | CAL | H10 | 180.0° | 179.8° |
| CAK | CAP | CAO | H7 | 176.1° | 180.0° |
| CAP | CAK | CAL | H9 | 177.2° | 179.8° |
| CAM | CAL | CAK | H9 | 180.0° | 180.0° |
| CAM | CAL | CAK | H10 | 177.1° | 180.0° |
| N1 | C6 | NAS | CAU | 66.2° | 0.0° |
| N1 | C6 | NAS | H16 | 54.9° | 180.0° |
| C6 | NAS | CAU | H16 | 121.1° | 180.0° |
| C6 | NAS | CAU | CAR | 113.0° | 180.0° |
| C6 | NAS | CAU | H17 | 128.3° | 59.9° |
| C6 | NAS | CAU | H18 | 5.6° | 60.0° |
| CAK | CAL | CAM | H8 | 176.9° | 180.0° |
| NAS | CAU | CAR | H17 | 118.7° | 120.0° |
| NAS | CAU | CAR | H18 | 118.7° | 120.0° |
| NAS | CAU | CAR | CAT | 179.0° | 180.0° |
| NAS | CAU | H17 | H18 | 123.7° | 119.9° |
| NAS | CAU | CAR | H19 | 59.1° | 60.0° |
| NAS | CAU | CAR | H20 | 61.1° | 60.0° |
| CAU | CAR | CAT | H19 | 119.9° | 120.0° |
| CAU | CAR | CAT | H20 | 119.9° | 120.0° |
| CAU | CAR | CAT | CAA | 14.3° | 89.7° |
| CAU | CAR | CAT | CAE | 165.0° | 90.0° |
| CAR | CAU | NAS | H16 | 8.1° | 0.0° |
| CAR | CAU | H17 | H18 | 123.7° | 120.0° |
| CAU | CAR | H19 | H20 | 120.4° | 119.9° |
| CAR | CAT | CAA | CAE | 179.3° | 179.7° |
| CAR | CAT | CAA | CAB | 179.1° | 179.9° |
| CAR | CAT | CAE | CAD | 179.4° | 179.8° |
| CAT | CAR | CAU | H17 | 62.3° | 60.0° |
| CAT | CAR | CAU | H18 | 60.3° | 60.0° |
| CAT | CAR | H19 | H20 | 120.3° | 120.1° |
| CAR | CAT | CAA | H21 | 0.9° | 0.1° |
| CAR | CAT | CAE | H25 | 0.5° | 0.0° |
| CAT | CAA | CAB | H21 | 180.0° | 179.9° |
| CAT | CAA | CAB | CAC | 0.4° | 0.1° |
| CAA | CAT | CAE | CAD | 0.0° | 0.5° |
| CAA | CAT | CAR | H19 | 105.6° | 150.3° |
| CAA | CAT | CAR | H20 | 134.2° | 30.3° |
| CAT | CAA | CAB | H22 | 179.6° | 179.9° |
| CAA | CAT | CAE | H25 | 179.9° | 179.8° |
| CAB | CAA | CAT | CAE | 0.3° | 0.4° |
| CAA | CAB | CAC | H22 | 180.0° | 180.0° |
| CAA | CAB | CAC | CAD | 0.1° | 0.0° |
| CAA | CAB | CAC | H23 | 179.8° | 180.0° |
| CAT | CAE | CAD | H25 | 180.0° | 179.7° |
| CAT | CAE | CAD | CAC | 0.2° | 0.4° |
| CAE | CAT | CAR | H19 | 75.1° | 30.0° |
| CAE | CAT | CAR | H20 | 45.1° | 150.0° |
| CAE | CAT | CAA | H21 | 179.7° | 179.8° |
| CAT | CAE | CAD | H24 | 179.8° | 179.7° |
| CAB | CAC | CAD | CAE | 0.1° | 0.1° |
| CAB | CAC | CAD | H23 | 180.0° | 180.0° |
| CAC | CAB | CAA | H21 | 179.6° | 179.9° |
| CAB | CAC | CAD | H24 | 179.9° | 180.0° |
| CAE | CAD | CAC | H24 | 180.0° | 179.9° |
| CAE | CAD | CAC | H23 | 179.9° | 179.8° |
| CAD | CAC | CAB | H22 | 179.8° | 179.9° |
| CAC | CAD | CAE | H25 | 179.7° | 179.9° |
| H1 | CAJ | H2 | H3 | 120.0° | 120.0° |
| H1 | CAJ | CAH | H4 | 60.8° | 60.0° |
| H1 | CAJ | CAH | H5 | 60.8° | 180.0° |
| H2 | CAJ | CAH | H4 | 59.2° | 180.0° |
| H2 | CAJ | CAH | H5 | 179.1° | 60.0° |
| H3 | CAJ | CAH | H4 | 179.1° | 60.0° |
| H3 | CAJ | CAH | H5 | 59.2° | 60.0° |
| H8 | CAM | CAL | H9 | 3.1° | 0.0° |
| H9 | CAL | CAK | H10 | 2.9° | 0.0° |
| H14 | CBE | CAZ | H15 | 0.6° | 0.4° |
| H16 | NAS | CAU | H17 | 110.7° | 120.1° |
| H16 | NAS | CAU | H18 | 126.7° | 120.0° |
| H17 | CAU | CAR | H19 | 177.8° | 180.0° |
| H17 | CAU | CAR | H20 | 57.6° | 60.0° |
| H18 | CAU | CAR | H19 | 59.5° | 60.0° |
| H18 | CAU | CAR | H20 | 179.8° | 180.0° |
| H21 | CAA | CAB | H22 | 0.4° | 0.1° |
| H22 | CAB | CAC | H23 | 0.2° | 0.0° |
| H23 | CAC | CAD | H24 | 0.1° | 0.1° |
| H24 | CAD | CAE | H25 | 0.3° | 0.0° |
