OLO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C | sing | 1.36Å | 1.38Å | Aromatic |
| N | C7A | sing | 1.37Å | 1.39Å | Aromatic |
| N | C3 | sing | 1.47Å | 1.48Å | |
| C | N1 | doub | 1.30Å | 1.39Å | Aromatic |
| C | H | sing | 1.08Å | 1.10Å | |
| N1 | C3A | sing | 1.36Å | 1.38Å | Aromatic |
| C3A | C7A | doub | 1.40Å | 1.44Å | Aromatic |
| C3A | C1 | sing | 1.41Å | 1.44Å | Aromatic |
| C7A | N3 | sing | 1.33Å | 1.43Å | Aromatic |
| C1 | N2 | doub | 1.33Å | 1.42Å | Aromatic |
| C1 | N5 | sing | 1.38Å | 1.46Å | |
| N2 | C2 | sing | 1.33Å | 1.41Å | Aromatic |
| C2 | N3 | doub | 1.32Å | 1.41Å | Aromatic |
| C2 | N4 | sing | 1.39Å | 1.45Å | |
| C3 | H31 | sing | 1.09Å | 1.12Å | |
| C3 | H32 | sing | 1.09Å | 1.12Å | |
| C3 | H33 | sing | 1.09Å | 1.12Å | |
| N4 | C4 | sing | 1.46Å | 1.47Å | |
| N4 | HN4 | sing | 0.97Å | 1.02Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C4 | H41 | sing | 1.09Å | 1.12Å | |
| C4 | H42 | sing | 1.09Å | 1.11Å | |
| C5 | O | sing | 1.43Å | 1.42Å | |
| C5 | H51 | sing | 1.09Å | 1.12Å | |
| C5 | H52 | sing | 1.09Å | 1.11Å | |
| O | HO | sing | 0.97Å | 0.95Å | |
| N5 | C6 | sing | 1.46Å | 1.49Å | |
| N5 | HN5 | sing | 0.97Å | 1.02Å | |
| C6 | C12 | sing | 1.51Å | 1.53Å | |
| C6 | H61 | sing | 1.09Å | 1.11Å | |
| C6 | H62 | sing | 1.09Å | 1.12Å | |
| C7 | C8 | doub | 1.38Å | 1.41Å | Aromatic |
| C7 | C12 | sing | 1.38Å | 1.44Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| C8 | C9 | sing | 1.38Å | 1.42Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| C9 | C10 | doub | 1.38Å | 1.42Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.10Å | |
| C10 | C11 | sing | 1.38Å | 1.42Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.10Å | |
| C11 | C12 | doub | 1.38Å | 1.42Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | N | C7A | 98.0° | 107.5° |
| C | N | C3 | 130.1° | 126.2° |
| N | C | N1 | 122.1° | 109.9° |
| N | C | H | 118.8° | 125.1° |
| C7A | N | C3 | 131.8° | 126.3° |
| N | C7A | C3A | 110.8° | 106.0° |
| N | C7A | N3 | 129.2° | 134.8° |
| N | C3 | H31 | 130.2° | 109.4° |
| N | C3 | H32 | 105.1° | 109.5° |
| N | C3 | H33 | 105.1° | 109.5° |
| N1 | C | H | 119.1° | 125.0° |
| C | N1 | C3A | 98.5° | 109.5° |
| N1 | C3A | C7A | 110.6° | 107.1° |
| N1 | C3A | C1 | 129.4° | 134.6° |
| C7A | C3A | C1 | 120.1° | 118.3° |
| C3A | C7A | N3 | 120.0° | 119.1° |
| C3A | C1 | N2 | 117.8° | 118.5° |
| C3A | C1 | N5 | 119.0° | 120.7° |
| C7A | N3 | C2 | 119.7° | 120.5° |
| N2 | C1 | N5 | 123.1° | 120.8° |
| C1 | N2 | C2 | 122.7° | 121.2° |
| C1 | N5 | C6 | 132.7° | 120.0° |
| C1 | N5 | HN5 | 104.2° | 120.0° |
| N2 | C2 | N3 | 119.6° | 122.3° |
| N2 | C2 | N4 | 120.0° | 118.9° |
| N3 | C2 | N4 | 120.4° | 118.8° |
| C2 | N4 | C4 | 128.6° | 120.0° |
| C2 | N4 | HN4 | 105.5° | 120.0° |
| H31 | C3 | H32 | 105.0° | 109.4° |
| H31 | C3 | H33 | 105.0° | 109.4° |
| H32 | C3 | H33 | 104.1° | 109.6° |
| C4 | N4 | HN4 | 105.6° | 120.0° |
| N4 | C4 | C5 | 112.7° | 109.5° |
| N4 | C4 | H41 | 111.0° | 109.5° |
| N4 | C4 | H42 | 111.0° | 109.5° |
| C5 | C4 | H41 | 111.1° | 109.5° |
| C5 | C4 | H42 | 111.1° | 109.5° |
| C4 | C5 | O | 111.1° | 109.5° |
| C4 | C5 | H51 | 111.6° | 109.5° |
| C4 | C5 | H52 | 111.6° | 109.5° |
| H41 | C4 | H42 | 99.4° | 109.4° |
| O | C5 | H51 | 111.6° | 109.5° |
| O | C5 | H52 | 111.7° | 109.4° |
| C5 | O | HO | 111.0° | 106.8° |
| H51 | C5 | H52 | 98.7° | 109.5° |
| C6 | N5 | HN5 | 104.2° | 120.0° |
| N5 | C6 | C12 | 118.6° | 109.4° |
| N5 | C6 | H61 | 108.9° | 109.5° |
| N5 | C6 | H62 | 108.9° | 109.5° |
| C12 | C6 | H61 | 108.9° | 109.5° |
| C12 | C6 | H62 | 109.0° | 109.5° |
| C6 | C12 | C7 | 118.7° | 120.0° |
| C6 | C12 | C11 | 121.8° | 120.0° |
| H61 | C6 | H62 | 101.2° | 109.5° |
| C8 | C7 | C12 | 120.4° | 120.0° |
| C8 | C7 | H7 | 118.9° | 120.0° |
| C7 | C8 | C9 | 119.8° | 120.0° |
| C7 | C8 | H8 | 119.8° | 120.0° |
| C12 | C7 | H7 | 120.6° | 120.0° |
| C7 | C12 | C11 | 119.5° | 120.0° |
| C9 | C8 | H8 | 120.4° | 120.0° |
| C8 | C9 | C10 | 120.1° | 120.0° |
| C8 | C9 | H9 | 119.8° | 120.0° |
| C10 | C9 | H9 | 120.0° | 120.0° |
| C9 | C10 | C11 | 120.3° | 120.0° |
| C9 | C10 | H10 | 119.9° | 120.0° |
| C11 | C10 | H10 | 119.8° | 120.0° |
| C10 | C11 | C12 | 119.9° | 120.0° |
| C10 | C11 | H11 | 120.1° | 120.0° |
| C12 | C11 | H11 | 120.1° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | N | C7A | C3 | 179.9° | 179.8° |
| N | C | N1 | H | 180.0° | 179.9° |
| N | C | N1 | C3A | 0.0° | 0.1° |
| C | N | C7A | C3A | 0.0° | 0.3° |
| C | N | C7A | N3 | 179.9° | 179.5° |
| C | N | C3 | H31 | 180.0° | 90.0° |
| C | N | C3 | H32 | 54.7° | 150.0° |
| C | N | C3 | H33 | 54.7° | 29.9° |
| C7A | N | C | N1 | 0.0° | 0.2° |
| C7A | N | C | H | 180.0° | 179.8° |
| N | C7A | C3A | N1 | 0.1° | 0.3° |
| N | C7A | C3A | N3 | 179.9° | 179.4° |
| N | C7A | C3A | C1 | 179.6° | 179.8° |
| N | C7A | N3 | C2 | 179.6° | 179.6° |
| C7A | N | C3 | H31 | 0.2° | 90.2° |
| C7A | N | C3 | H32 | 125.1° | 29.7° |
| C7A | N | C3 | H33 | 125.4° | 149.8° |
| C3 | N | C | N1 | 179.9° | 179.9° |
| C3 | N | C | H | 0.1° | 0.0° |
| C3 | N | C7A | C3A | 179.8° | 179.9° |
| C3 | N | C7A | N3 | 0.1° | 0.7° |
| N | C3 | H31 | H32 | 125.3° | 120.0° |
| N | C3 | H31 | H33 | 125.3° | 120.0° |
| N | C3 | H32 | H33 | 110.2° | 120.1° |
| C | N1 | C3A | C7A | 0.1° | 0.3° |
| C | N1 | C3A | C1 | 179.5° | 179.9° |
| H | C | N1 | C3A | 180.0° | 180.0° |
| N1 | C3A | C7A | C1 | 179.6° | 179.8° |
| N1 | C3A | C7A | N3 | 180.0° | 179.7° |
| N1 | C3A | C1 | N2 | 179.6° | 179.9° |
| N1 | C3A | C1 | N5 | 0.1° | 0.0° |
| C7A | C3A | C1 | N2 | 0.1° | 0.2° |
| C7A | C3A | C1 | N5 | 179.7° | 179.8° |
| C3A | C7A | N3 | C2 | 0.2° | 0.5° |
| C1 | C3A | C7A | N3 | 0.3° | 0.4° |
| C3A | C1 | N2 | N5 | 179.7° | 179.9° |
| C3A | C1 | N2 | C2 | 0.3° | 0.1° |
| C3A | C1 | N5 | C6 | 177.0° | 180.0° |
| C3A | C1 | N5 | HN5 | 51.7° | 0.0° |
| C7A | N3 | C2 | N2 | 0.1° | 0.2° |
| C7A | N3 | C2 | N4 | 179.9° | 179.7° |
| C1 | N2 | C2 | N3 | 0.4° | 0.1° |
| C1 | N2 | C2 | N4 | 179.7° | 180.0° |
| N2 | C1 | N5 | C6 | 2.8° | 0.0° |
| N2 | C1 | N5 | HN5 | 128.0° | 179.9° |
| N5 | C1 | N2 | C2 | 179.9° | 180.0° |
| C1 | N5 | C6 | HN5 | 125.3° | 179.9° |
| C1 | N5 | C6 | C12 | 4.6° | 180.0° |
| C1 | N5 | C6 | H61 | 120.7° | 60.0° |
| C1 | N5 | C6 | H62 | 129.9° | 60.0° |
| N2 | C2 | N3 | N4 | 179.9° | 179.9° |
| N2 | C2 | N4 | C4 | 24.2° | 0.1° |
| N2 | C2 | N4 | HN4 | 149.4° | 180.0° |
| N3 | C2 | N4 | C4 | 155.9° | 180.0° |
| N3 | C2 | N4 | HN4 | 30.6° | 0.1° |
| C2 | N4 | C4 | HN4 | 125.2° | 179.9° |
| C2 | N4 | C4 | C5 | 146.2° | 180.0° |
| C2 | N4 | C4 | H41 | 88.6° | 59.9° |
| C2 | N4 | C4 | H42 | 20.9° | 60.0° |
| H31 | C3 | H32 | H33 | 110.1° | 119.9° |
| N4 | C4 | C5 | H41 | 125.2° | 120.1° |
| N4 | C4 | C5 | H42 | 125.2° | 120.0° |
| N4 | C4 | H41 | H42 | 116.9° | 120.0° |
| N4 | C4 | C5 | O | 85.7° | 60.0° |
| N4 | C4 | C5 | H51 | 39.6° | 180.0° |
| N4 | C4 | C5 | H52 | 149.0° | 60.0° |
| HN4 | N4 | C4 | C5 | 88.6° | 0.0° |
| HN4 | N4 | C4 | H41 | 36.7° | 120.0° |
| HN4 | N4 | C4 | H42 | 146.1° | 120.0° |
| C5 | C4 | H41 | H42 | 117.0° | 120.0° |
| C4 | C5 | O | H51 | 125.2° | 120.0° |
| C4 | C5 | O | H52 | 125.3° | 120.0° |
| C4 | C5 | H51 | H52 | 117.5° | 120.0° |
| C4 | C5 | O | HO | 179.9° | 180.0° |
| H41 | C4 | C5 | O | 149.1° | 60.1° |
| H41 | C4 | C5 | H51 | 85.7° | 59.9° |
| H41 | C4 | C5 | H52 | 23.8° | 180.0° |
| H42 | C4 | C5 | O | 39.5° | 180.0° |
| H42 | C4 | C5 | H51 | 164.8° | 60.0° |
| H42 | C4 | C5 | H52 | 85.8° | 60.1° |
| O | C5 | H51 | H52 | 117.6° | 119.9° |
| H51 | C5 | O | HO | 54.7° | 60.0° |
| H52 | C5 | O | HO | 54.8° | 60.0° |
| N5 | C6 | C12 | H61 | 125.2° | 120.0° |
| N5 | C6 | C12 | H62 | 125.3° | 120.0° |
| N5 | C6 | H61 | H62 | 114.6° | 120.0° |
| N5 | C6 | C12 | C7 | 77.6° | 90.0° |
| N5 | C6 | C12 | C11 | 102.9° | 90.3° |
| HN5 | N5 | C6 | C12 | 120.7° | 0.1° |
| HN5 | N5 | C6 | H61 | 114.1° | 119.9° |
| HN5 | N5 | C6 | H62 | 4.6° | 120.1° |
| C12 | C6 | H61 | H62 | 114.7° | 120.0° |
| C6 | C12 | C7 | C8 | 179.6° | 179.9° |
| C6 | C12 | C7 | C11 | 179.5° | 179.7° |
| C6 | C12 | C7 | H7 | 0.4° | 0.0° |
| C6 | C12 | C11 | C10 | 179.6° | 179.8° |
| C6 | C12 | C11 | H11 | 0.5° | 0.3° |
| H61 | C6 | C12 | C7 | 157.2° | 29.9° |
| H61 | C6 | C12 | C11 | 22.3° | 149.8° |
| H62 | C6 | C12 | C7 | 47.6° | 150.0° |
| H62 | C6 | C12 | C11 | 131.8° | 29.7° |
| C8 | C7 | C12 | H7 | 180.0° | 179.9° |
| C7 | C8 | C9 | H8 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 0.0° | 0.1° |
| C7 | C8 | C9 | H9 | 180.0° | 179.9° |
| C8 | C7 | C12 | C11 | 0.1° | 0.2° |
| C12 | C7 | C8 | C9 | 0.1° | 0.0° |
| C12 | C7 | C8 | H8 | 179.9° | 179.9° |
| C7 | C12 | C11 | C10 | 0.1° | 0.5° |
| C7 | C12 | C11 | H11 | 179.9° | 180.0° |
| H7 | C7 | C8 | C9 | 179.9° | 180.0° |
| H7 | C7 | C8 | H8 | 0.1° | 0.1° |
| H7 | C7 | C12 | C11 | 179.9° | 179.7° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.0° | 0.1° |
| C8 | C9 | C10 | H10 | 179.9° | 180.0° |
| H8 | C8 | C9 | C10 | 180.0° | 180.0° |
| H8 | C8 | C9 | H9 | 0.0° | 0.1° |
| C9 | C10 | C11 | H10 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 0.0° | 0.4° |
| C9 | C10 | C11 | H11 | 180.0° | 180.0° |
| H9 | C9 | C10 | C11 | 180.0° | 179.8° |
| H9 | C9 | C10 | H10 | 0.0° | 0.0° |
| C10 | C11 | C12 | H11 | 180.0° | 179.5° |
| H10 | C10 | C11 | C12 | 179.9° | 179.7° |
| H10 | C10 | C11 | H11 | 0.1° | 0.2° |
