2O2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OBG | PBD | doub | 1.48Å | 1.62Å | |
| O4 | C4 | doub | 1.22Å | 1.22Å | |
| PBD | OBF | sing | 1.61Å | 1.66Å | |
| PBD | OBE | sing | 1.61Å | 1.52Å | |
| PBD | CAS | sing | 1.81Å | 1.72Å | |
| CAR | C5 | sing | 1.48Å | 1.43Å | |
| CAR | CAS | doub | 1.33Å | 1.37Å | |
| C4 | C5 | sing | 1.47Å | 1.38Å | |
| C4 | N3 | sing | 1.35Å | 1.38Å | |
| C5 | C6 | doub | 1.37Å | 1.39Å | |
| N3 | C2 | sing | 1.34Å | 1.32Å | |
| C6 | N1 | sing | 1.36Å | 1.45Å | |
| C2 | O2 | doub | 1.22Å | 1.23Å | |
| C2 | N1 | sing | 1.34Å | 1.32Å | |
| N1 | CAJ | sing | 1.46Å | 1.49Å | |
| CAJ | CAI | sing | 1.55Å | 1.58Å | |
| CAJ | OAF | sing | 1.43Å | 1.31Å | |
| CAI | CAG | sing | 1.55Å | 1.53Å | |
| CAW | CAV | doub | 1.38Å | 1.37Å | Aromatic |
| CAW | CAX | sing | 1.38Å | 1.38Å | Aromatic |
| OAF | CAE | sing | 1.44Å | 1.43Å | |
| CAV | CAU | sing | 1.38Å | 1.39Å | Aromatic |
| CAG | OAH | sing | 1.41Å | 1.41Å | |
| CAG | CAE | sing | 1.54Å | 1.44Å | |
| CAX | CAY | doub | 1.38Å | 1.39Å | Aromatic |
| OAH | CAB | sing | 1.43Å | 1.43Å | |
| CAE | CAC | sing | 1.53Å | 1.41Å | |
| CAU | CAB | sing | 1.51Å | 1.54Å | |
| CAU | CAZ | doub | 1.38Å | 1.40Å | Aromatic |
| CAY | CAZ | sing | 1.38Å | 1.40Å | Aromatic |
| CAB | OAD | sing | 1.43Å | 1.40Å | |
| CAB | PAA | sing | 1.82Å | 1.87Å | |
| OAD | CAC | sing | 1.43Å | 1.45Å | |
| OBA | PAA | doub | 1.48Å | 1.49Å | |
| PAA | OBC | sing | 1.61Å | 1.59Å | |
| PAA | OBB | sing | 1.61Å | 1.56Å | |
| CAV | H1 | sing | 1.08Å | 1.08Å | |
| CAW | H2 | sing | 1.08Å | 1.08Å | |
| CAX | H3 | sing | 1.08Å | 1.08Å | |
| CAY | H4 | sing | 1.08Å | 1.08Å | |
| CAZ | H5 | sing | 1.08Å | 1.08Å | |
| OBB | H6 | sing | 0.97Å | 0.95Å | |
| OBC | H7 | sing | 0.97Å | 0.95Å | |
| CAC | H8 | sing | 1.09Å | 1.10Å | |
| CAC | H9 | sing | 1.09Å | 1.10Å | |
| CAE | H10 | sing | 1.09Å | 1.10Å | |
| CAG | H11 | sing | 1.09Å | 1.10Å | |
| CAI | H12 | sing | 1.09Å | 1.10Å | |
| CAI | H13 | sing | 1.09Å | 1.10Å | |
| CAJ | H14 | sing | 1.09Å | 1.10Å | |
| C6 | H15 | sing | 1.08Å | 1.08Å | |
| N3 | H16 | sing | 0.97Å | 1.00Å | |
| CAR | H17 | sing | 1.08Å | 1.08Å | |
| CAS | H18 | sing | 1.08Å | 1.08Å | |
| OBF | H19 | sing | 0.97Å | 0.95Å | |
| OBE | H20 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OBG | PBD | OBF | 105.4° | 109.5° |
| OBG | PBD | OBE | 109.7° | 109.5° |
| OBG | PBD | CAS | 112.7° | 109.5° |
| O4 | C4 | C5 | 122.3° | 120.7° |
| O4 | C4 | N3 | 116.0° | 120.7° |
| OBF | PBD | OBE | 111.2° | 109.4° |
| OBF | PBD | CAS | 104.6° | 109.5° |
| PBD | OBF | H19 | 109.5° | 114.0° |
| OBE | PBD | CAS | 112.9° | 109.5° |
| PBD | OBE | H20 | 109.5° | 114.0° |
| PBD | CAS | CAR | 124.9° | 120.0° |
| PBD | CAS | H18 | 117.5° | 120.0° |
| C5 | CAR | CAS | 126.4° | 120.0° |
| CAR | C5 | C4 | 115.9° | 120.9° |
| CAR | C5 | C6 | 127.8° | 120.9° |
| C5 | CAR | H17 | 116.8° | 120.0° |
| CAS | CAR | H17 | 116.8° | 120.0° |
| CAR | CAS | H18 | 117.6° | 120.0° |
| C5 | C4 | N3 | 121.6° | 118.6° |
| C4 | C5 | C6 | 116.3° | 118.3° |
| C4 | N3 | C2 | 121.4° | 120.3° |
| C4 | N3 | H16 | 119.3° | 119.8° |
| C5 | C6 | N1 | 120.2° | 119.5° |
| C5 | C6 | H15 | 119.9° | 120.3° |
| N3 | C2 | O2 | 118.5° | 119.0° |
| N3 | C2 | N1 | 121.7° | 121.9° |
| C2 | N3 | H16 | 119.3° | 119.9° |
| C6 | N1 | C2 | 118.7° | 121.4° |
| C6 | N1 | CAJ | 123.3° | 119.4° |
| N1 | C6 | H15 | 119.9° | 120.2° |
| O2 | C2 | N1 | 119.7° | 119.0° |
| C2 | N1 | CAJ | 118.0° | 119.3° |
| N1 | CAJ | CAI | 110.6° | 109.9° |
| N1 | CAJ | OAF | 106.8° | 109.8° |
| N1 | CAJ | H14 | 111.0° | 109.9° |
| CAI | CAJ | OAF | 104.4° | 107.5° |
| CAJ | CAI | CAG | 103.8° | 101.8° |
| CAJ | CAI | H12 | 110.9° | 110.9° |
| CAJ | CAI | H13 | 110.9° | 111.0° |
| CAI | CAJ | H14 | 109.7° | 109.8° |
| CAJ | OAF | CAE | 111.7° | 109.7° |
| OAF | CAJ | H14 | 114.1° | 109.8° |
| CAI | CAG | OAH | 109.9° | 111.8° |
| CAI | CAG | CAE | 102.1° | 101.4° |
| CAI | CAG | H11 | 110.2° | 110.9° |
| CAG | CAI | H12 | 110.9° | 111.0° |
| CAG | CAI | H13 | 110.8° | 111.0° |
| CAV | CAW | CAX | 117.9° | 120.0° |
| CAW | CAV | CAU | 121.7° | 120.0° |
| CAW | CAV | H1 | 119.2° | 120.0° |
| CAV | CAW | H2 | 121.0° | 120.0° |
| CAW | CAX | CAY | 122.1° | 120.0° |
| CAX | CAW | H2 | 121.0° | 120.0° |
| CAW | CAX | H3 | 118.9° | 120.0° |
| OAF | CAE | CAG | 105.7° | 104.2° |
| OAF | CAE | CAC | 108.8° | 107.1° |
| OAF | CAE | H10 | 107.8° | 111.6° |
| CAV | CAU | CAB | 116.9° | 120.0° |
| CAV | CAU | CAZ | 120.3° | 120.0° |
| CAU | CAV | H1 | 119.2° | 120.0° |
| OAH | CAG | CAE | 110.8° | 112.5° |
| CAG | OAH | CAB | 118.8° | 116.0° |
| OAH | CAG | H11 | 112.0° | 110.0° |
| CAG | CAE | CAC | 118.5° | 110.0° |
| CAG | CAE | H10 | 107.6° | 112.3° |
| CAE | CAG | H11 | 111.5° | 110.0° |
| CAX | CAY | CAZ | 119.8° | 120.0° |
| CAY | CAX | H3 | 118.9° | 120.0° |
| CAX | CAY | H4 | 120.1° | 120.0° |
| OAH | CAB | CAU | 104.4° | 109.7° |
| OAH | CAB | OAD | 109.1° | 108.1° |
| OAH | CAB | PAA | 113.9° | 109.8° |
| CAE | CAC | OAD | 113.5° | 110.3° |
| CAE | CAC | H8 | 108.4° | 109.3° |
| CAE | CAC | H9 | 108.4° | 109.2° |
| CAC | CAE | H10 | 107.9° | 111.4° |
| CAB | CAU | CAZ | 122.7° | 120.0° |
| CAU | CAB | OAD | 109.5° | 109.7° |
| CAU | CAB | PAA | 108.4° | 109.7° |
| CAU | CAZ | CAY | 118.1° | 120.0° |
| CAU | CAZ | H5 | 121.0° | 120.0° |
| CAZ | CAY | H4 | 120.1° | 120.0° |
| CAY | CAZ | H5 | 120.9° | 120.0° |
| OAD | CAB | PAA | 111.4° | 109.8° |
| CAB | OAD | CAC | 114.8° | 112.7° |
| CAB | PAA | OBA | 111.0° | 109.5° |
| CAB | PAA | OBC | 109.7° | 109.4° |
| CAB | PAA | OBB | 103.0° | 109.4° |
| OAD | CAC | H8 | 108.5° | 109.3° |
| OAD | CAC | H9 | 108.5° | 109.3° |
| OBA | PAA | OBC | 112.0° | 109.5° |
| OBA | PAA | OBB | 106.0° | 109.5° |
| OBC | PAA | OBB | 114.8° | 109.4° |
| PAA | OBC | H7 | 109.5° | 114.0° |
| PAA | OBB | H6 | 109.5° | 114.0° |
| H8 | CAC | H9 | 109.5° | 109.4° |
| H12 | CAI | H13 | 109.5° | 110.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OBG | PBD | OBF | OBE | 118.8° | 120.0° |
| OBG | PBD | OBF | CAS | 119.0° | 120.0° |
| OBG | PBD | OBE | CAS | 126.6° | 120.0° |
| OBG | PBD | CAS | CAR | 0.1° | 120.0° |
| OBG | PBD | CAS | H18 | 179.9° | 60.0° |
| OBG | PBD | OBF | H19 | 0.0° | 180.0° |
| OBG | PBD | OBE | H20 | 0.0° | 59.9° |
| O4 | C4 | C5 | CAR | 2.0° | 0.3° |
| O4 | C4 | C5 | N3 | 177.7° | 179.7° |
| O4 | C4 | C5 | C6 | 177.3° | 180.0° |
| O4 | C4 | N3 | C2 | 179.2° | 180.0° |
| O4 | C4 | N3 | H16 | 0.8° | 0.0° |
| OBF | PBD | OBE | CAS | 117.3° | 120.0° |
| OBF | PBD | CAS | CAR | 114.0° | 0.0° |
| OBF | PBD | CAS | H18 | 66.0° | 180.0° |
| OBF | PBD | OBE | H20 | 116.1° | 60.0° |
| OBE | PBD | CAS | CAR | 124.9° | 120.0° |
| OBE | PBD | CAS | H18 | 55.2° | 60.0° |
| OBE | PBD | OBF | H19 | 118.8° | 60.0° |
| PBD | CAS | CAR | C5 | 174.2° | 174.8° |
| PBD | CAS | CAR | H18 | 180.0° | 180.0° |
| PBD | CAS | CAR | H17 | 5.8° | 5.2° |
| CAS | PBD | OBF | H19 | 119.0° | 60.0° |
| CAS | PBD | OBE | H20 | 126.6° | 180.0° |
| C5 | CAR | CAS | H17 | 180.0° | 180.0° |
| CAR | C5 | C4 | C6 | 179.3° | 179.7° |
| CAR | C5 | C4 | N3 | 179.6° | 180.0° |
| CAR | C5 | C6 | N1 | 179.7° | 179.8° |
| CAR | C5 | C6 | H15 | 0.2° | 0.2° |
| C5 | CAR | CAS | H18 | 5.8° | 5.2° |
| CAS | CAR | C5 | C4 | 131.9° | 5.1° |
| CAS | CAR | C5 | C6 | 48.9° | 174.6° |
| C5 | C4 | N3 | C2 | 1.4° | 0.3° |
| C4 | C5 | C6 | N1 | 0.6° | 0.0° |
| C4 | C5 | C6 | H15 | 179.4° | 179.9° |
| C5 | C4 | N3 | H16 | 178.6° | 179.7° |
| C4 | C5 | CAR | H17 | 48.1° | 174.9° |
| N3 | C4 | C5 | C6 | 0.3° | 0.3° |
| C4 | N3 | C2 | H16 | 180.0° | 180.0° |
| C4 | N3 | C2 | O2 | 180.0° | 180.0° |
| C4 | N3 | C2 | N1 | 3.0° | 0.0° |
| C5 | C6 | N1 | H15 | 180.0° | 180.0° |
| C5 | C6 | N1 | C2 | 0.9° | 0.2° |
| C5 | C6 | N1 | CAJ | 177.0° | 179.9° |
| C6 | C5 | CAR | H17 | 131.1° | 5.4° |
| N3 | C2 | N1 | C6 | 2.7° | 0.3° |
| N3 | C2 | O2 | N1 | 177.0° | 180.0° |
| N3 | C2 | N1 | CAJ | 175.3° | 180.0° |
| C6 | N1 | C2 | O2 | 179.6° | 179.7° |
| C6 | N1 | C2 | CAJ | 178.0° | 179.7° |
| C6 | N1 | CAJ | CAI | 15.9° | 104.4° |
| C6 | N1 | CAJ | OAF | 97.1° | 13.7° |
| C6 | N1 | CAJ | H14 | 137.9° | 134.6° |
| O2 | C2 | N1 | CAJ | 1.6° | 0.0° |
| O2 | C2 | N3 | H16 | 0.0° | 0.0° |
| C2 | N1 | CAJ | CAI | 162.0° | 75.3° |
| C2 | N1 | CAJ | OAF | 84.9° | 166.6° |
| C2 | N1 | CAJ | H14 | 40.0° | 45.7° |
| C2 | N1 | C6 | H15 | 179.1° | 179.8° |
| N1 | C2 | N3 | H16 | 177.0° | 180.0° |
| N1 | CAJ | CAI | OAF | 114.6° | 119.5° |
| N1 | CAJ | CAI | H14 | 122.7° | 121.0° |
| N1 | CAJ | OAF | H14 | 123.0° | 121.0° |
| N1 | CAJ | CAI | CAG | 117.3° | 140.3° |
| N1 | CAJ | OAF | CAE | 141.0° | 116.2° |
| N1 | CAJ | CAI | H12 | 123.6° | 22.2° |
| N1 | CAJ | CAI | H13 | 1.7° | 101.5° |
| CAJ | N1 | C6 | H15 | 3.0° | 0.1° |
| CAI | CAJ | OAF | H14 | 119.7° | 119.5° |
| CAJ | CAI | CAG | H12 | 119.1° | 118.1° |
| CAJ | CAI | CAG | H13 | 119.1° | 118.2° |
| CAI | CAJ | OAF | CAE | 23.7° | 3.4° |
| CAJ | CAI | CAG | OAH | 99.7° | 155.1° |
| CAJ | CAI | CAG | CAE | 17.9° | 35.1° |
| CAJ | CAI | CAG | H11 | 136.4° | 81.7° |
| CAJ | CAI | H12 | H13 | 122.7° | 123.8° |
| OAF | CAJ | CAI | CAG | 2.8° | 20.8° |
| CAJ | OAF | CAE | CAG | 37.4° | 26.4° |
| CAJ | OAF | CAE | CAC | 165.7° | 90.1° |
| CAJ | OAF | CAE | H10 | 77.4° | 147.8° |
| OAF | CAJ | CAI | H12 | 121.8° | 97.4° |
| OAF | CAJ | CAI | H13 | 116.3° | 139.0° |
| CAI | CAG | CAE | OAF | 31.6° | 38.3° |
| CAI | CAG | OAH | CAE | 112.1° | 113.3° |
| CAI | CAG | OAH | H11 | 122.8° | 123.6° |
| CAI | CAG | CAE | H11 | 117.6° | 117.4° |
| CAI | CAG | OAH | CAB | 157.0° | 63.4° |
| CAI | CAG | CAE | CAC | 153.9° | 76.1° |
| CAI | CAG | CAE | H10 | 83.4° | 159.2° |
| CAG | CAI | H12 | H13 | 122.6° | 123.8° |
| CAG | CAI | CAJ | H14 | 119.9° | 98.7° |
| CAV | CAW | CAX | H2 | 180.0° | 179.9° |
| CAW | CAV | CAU | H1 | 180.0° | 179.8° |
| CAV | CAW | CAX | CAY | 0.7° | 0.1° |
| CAW | CAV | CAU | CAB | 178.4° | 179.8° |
| CAW | CAV | CAU | CAZ | 2.0° | 0.1° |
| CAV | CAW | CAX | H3 | 179.3° | 180.0° |
| CAX | CAW | CAV | CAU | 1.6° | 0.1° |
| CAW | CAX | CAY | H3 | 180.0° | 179.9° |
| CAW | CAX | CAY | CAZ | 0.1° | 0.1° |
| CAX | CAW | CAV | H1 | 178.4° | 179.7° |
| CAW | CAX | CAY | H4 | 179.9° | 179.9° |
| OAF | CAE | CAG | OAH | 85.4° | 157.8° |
| OAF | CAE | CAG | CAC | 122.3° | 114.5° |
| OAF | CAE | CAG | H10 | 115.0° | 120.9° |
| OAF | CAE | CAC | H10 | 116.7° | 122.2° |
| OAF | CAE | CAC | OAD | 82.3° | 160.9° |
| OAF | CAE | CAC | H8 | 38.3° | 78.9° |
| OAF | CAE | CAC | H9 | 157.1° | 40.7° |
| OAF | CAE | CAG | H11 | 149.2° | 79.1° |
| CAE | OAF | CAJ | H14 | 96.0° | 122.9° |
| CAV | CAU | CAB | OAH | 27.1° | 130.0° |
| CAV | CAU | CAB | CAZ | 179.6° | 179.7° |
| CAV | CAU | CAZ | CAY | 1.4° | 0.1° |
| CAV | CAU | CAB | OAD | 143.7° | 11.4° |
| CAV | CAU | CAB | PAA | 94.6° | 109.3° |
| CAU | CAV | CAW | H2 | 178.4° | 180.0° |
| CAV | CAU | CAZ | H5 | 178.6° | 180.0° |
| OAH | CAG | CAE | H11 | 125.4° | 123.0° |
| OAH | CAG | CAE | CAC | 37.0° | 43.4° |
| CAG | OAH | CAB | CAU | 170.1° | 61.7° |
| CAG | OAH | CAB | OAD | 53.2° | 57.9° |
| CAG | OAH | CAB | PAA | 71.9° | 177.6° |
| OAH | CAG | CAE | H10 | 159.6° | 81.3° |
| OAH | CAG | CAI | H12 | 141.2° | 37.0° |
| OAH | CAG | CAI | H13 | 19.3° | 86.6° |
| CAE | CAG | OAH | CAB | 44.9° | 50.0° |
| CAG | CAE | CAC | H10 | 122.5° | 125.2° |
| CAG | CAE | CAC | OAD | 38.4° | 48.3° |
| CAG | CAE | CAC | H8 | 159.0° | 168.5° |
| CAG | CAE | CAC | H9 | 82.2° | 71.8° |
| CAE | CAG | CAI | H12 | 101.2° | 83.0° |
| CAE | CAG | CAI | H13 | 137.0° | 153.3° |
| CAX | CAY | CAZ | CAU | 0.5° | 0.1° |
| CAX | CAY | CAZ | H4 | 180.0° | 180.0° |
| CAY | CAX | CAW | H2 | 179.3° | 180.0° |
| CAX | CAY | CAZ | H5 | 179.5° | 180.0° |
| OAH | CAB | CAU | OAD | 116.6° | 118.7° |
| OAH | CAB | CAU | PAA | 121.7° | 120.7° |
| OAH | CAB | CAU | CAZ | 152.5° | 50.3° |
| OAH | CAB | OAD | PAA | 126.6° | 119.7° |
| OAH | CAB | OAD | CAC | 51.5° | 62.8° |
| OAH | CAB | PAA | OBA | 72.2° | 60.7° |
| OAH | CAB | PAA | OBC | 52.0° | 59.4° |
| OAH | CAB | PAA | OBB | 174.7° | 179.3° |
| CAB | OAH | CAG | H11 | 80.2° | 173.0° |
| CAE | CAC | OAD | CAB | 46.3° | 60.1° |
| CAE | CAC | OAD | H8 | 120.6° | 120.2° |
| CAE | CAC | OAD | H9 | 120.6° | 120.1° |
| CAE | CAC | H8 | H9 | 118.1° | 119.5° |
| CAC | CAE | CAG | H11 | 88.5° | 166.4° |
| CAB | CAU | CAZ | CAY | 179.1° | 179.8° |
| CAU | CAB | OAD | PAA | 119.8° | 120.6° |
| CAU | CAB | OAD | CAC | 165.1° | 56.8° |
| CAU | CAB | PAA | OBA | 43.4° | 60.0° |
| CAU | CAB | PAA | OBC | 167.7° | 180.0° |
| CAU | CAB | PAA | OBB | 69.6° | 60.0° |
| CAB | CAU | CAV | H1 | 1.6° | 0.0° |
| CAB | CAU | CAZ | H5 | 0.9° | 0.3° |
| CAU | CAZ | CAY | H5 | 180.0° | 180.0° |
| CAZ | CAU | CAB | OAD | 35.8° | 168.9° |
| CAZ | CAU | CAB | PAA | 85.8° | 70.4° |
| CAZ | CAU | CAV | H1 | 178.0° | 179.7° |
| CAU | CAZ | CAY | H4 | 179.5° | 179.9° |
| CAZ | CAY | CAX | H3 | 179.8° | 180.0° |
| OAD | CAB | PAA | OBA | 163.9° | 179.4° |
| OAD | CAB | PAA | OBC | 71.8° | 59.3° |
| OAD | CAB | PAA | OBB | 50.9° | 60.6° |
| CAB | OAD | CAC | H8 | 166.9° | 179.6° |
| CAB | OAD | CAC | H9 | 74.3° | 59.9° |
| PAA | CAB | OAD | CAC | 75.1° | 177.4° |
| CAB | PAA | OBA | OBC | 122.9° | 120.0° |
| CAB | PAA | OBA | OBB | 111.1° | 120.0° |
| CAB | PAA | OBC | OBB | 115.4° | 119.9° |
| CAB | PAA | OBB | H6 | 116.7° | 60.0° |
| CAB | PAA | OBC | H7 | 123.7° | 180.0° |
| OAD | CAC | H8 | H9 | 118.2° | 119.7° |
| OAD | CAC | CAE | H10 | 160.9° | 76.8° |
| OBA | PAA | OBC | OBB | 121.0° | 120.0° |
| OBA | PAA | OBB | H6 | 0.0° | 180.0° |
| OBA | PAA | OBC | H7 | 0.0° | 59.9° |
| OBC | PAA | OBB | H6 | 124.2° | 60.0° |
| OBB | PAA | OBC | H7 | 121.0° | 60.1° |
| H1 | CAV | CAW | H2 | 1.6° | 0.2° |
| H2 | CAW | CAX | H3 | 0.7° | 0.1° |
| H3 | CAX | CAY | H4 | 0.2° | 0.0° |
| H4 | CAY | CAZ | H5 | 0.5° | 0.0° |
| H8 | CAC | CAE | H10 | 78.5° | 43.3° |
| H9 | CAC | CAE | H10 | 40.3° | 163.0° |
| H10 | CAE | CAG | H11 | 34.2° | 41.7° |
| H11 | CAG | CAI | H12 | 17.4° | 160.2° |
| H11 | CAG | CAI | H13 | 104.5° | 36.5° |
| H12 | CAI | CAJ | H14 | 0.9° | 143.2° |
| H13 | CAI | CAJ | H14 | 121.0° | 19.5° |
| H17 | CAR | CAS | H18 | 174.2° | 174.8° |
