IOU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.33Å | 1.34Å | Aromatic |
| N1 | C4 | doub | 1.31Å | 1.31Å | Aromatic |
| C2 | C3 | doub | 1.35Å | 1.35Å | Aromatic |
| C3 | N6 | sing | 1.36Å | 1.36Å | Aromatic |
| C3 | C11 | sing | 1.51Å | 1.52Å | |
| C4 | C5 | sing | 1.41Å | 1.37Å | Aromatic |
| C4 | C10 | sing | 1.51Å | 1.49Å | |
| C5 | N6 | sing | 1.37Å | 1.37Å | Aromatic |
| C5 | N9 | doub | 1.33Å | 1.35Å | Aromatic |
| N6 | N7 | sing | 1.40Å | 1.38Å | Aromatic |
| N7 | C8 | doub | 1.31Å | 1.31Å | Aromatic |
| C8 | N9 | sing | 1.33Å | 1.34Å | Aromatic |
| C8 | C12 | sing | 1.51Å | 1.46Å | |
| C12 | C13 | sing | 1.53Å | 1.47Å | |
| C13 | C14 | sing | 1.51Å | 1.48Å | |
| C14 | N15 | sing | 1.34Å | 1.38Å | Aromatic |
| C14 | N18 | doub | 1.31Å | 1.30Å | Aromatic |
| N15 | N16 | sing | 1.40Å | 1.40Å | Aromatic |
| N15 | C19 | sing | 1.47Å | 1.45Å | |
| N16 | C17 | doub | 1.31Å | 1.28Å | Aromatic |
| C17 | N18 | sing | 1.34Å | 1.32Å | Aromatic |
| C17 | N20 | sing | 1.40Å | 1.33Å | |
| N20 | C21 | sing | 1.48Å | 1.45Å | |
| N20 | C24 | sing | 1.49Å | 1.43Å | |
| C21 | C22 | sing | 1.54Å | 1.56Å | |
| C22 | C23 | sing | 1.55Å | 1.49Å | |
| C22 | C25 | sing | 1.53Å | 1.52Å | |
| C23 | C24 | sing | 1.55Å | 1.47Å | |
| C10 | H28 | sing | 1.09Å | 1.10Å | |
| C10 | H29 | sing | 1.09Å | 1.10Å | |
| C10 | H27 | sing | 1.09Å | 1.10Å | |
| C11 | H31 | sing | 1.09Å | 1.10Å | |
| C11 | H30 | sing | 1.09Å | 1.10Å | |
| C11 | H32 | sing | 1.09Å | 1.10Å | |
| C13 | H35 | sing | 1.09Å | 1.10Å | |
| C13 | H36 | sing | 1.09Å | 1.10Å | |
| C19 | H38 | sing | 1.09Å | 1.10Å | |
| C19 | H37 | sing | 1.09Å | 1.10Å | |
| C19 | H39 | sing | 1.09Å | 1.10Å | |
| C21 | H41 | sing | 1.09Å | 1.10Å | |
| C21 | H40 | sing | 1.09Å | 1.10Å | |
| C22 | H42 | sing | 1.09Å | 1.10Å | |
| C23 | H44 | sing | 1.09Å | 1.10Å | |
| C23 | H43 | sing | 1.09Å | 1.10Å | |
| C24 | H45 | sing | 1.09Å | 1.10Å | |
| C24 | H46 | sing | 1.09Å | 1.10Å | |
| C25 | H49 | sing | 1.09Å | 1.10Å | |
| C25 | H47 | sing | 1.09Å | 1.10Å | |
| C25 | H48 | sing | 1.09Å | 1.10Å | |
| C2 | H26 | sing | 1.08Å | 1.08Å | |
| C12 | H34 | sing | 1.09Å | 1.10Å | |
| C12 | H33 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C4 | 120.9° | 121.3° |
| N1 | C2 | C3 | 121.4° | 121.2° |
| N1 | C2 | H26 | 119.3° | 119.4° |
| N1 | C4 | C5 | 121.7° | 119.7° |
| N1 | C4 | C10 | 120.7° | 120.2° |
| C2 | C3 | N6 | 117.0° | 119.6° |
| C2 | C3 | C11 | 121.5° | 120.2° |
| C3 | C2 | H26 | 119.3° | 119.4° |
| N6 | C3 | C11 | 121.5° | 120.2° |
| C3 | N6 | C5 | 122.8° | 119.4° |
| C3 | N6 | N7 | 132.1° | 134.3° |
| C3 | C11 | H31 | 109.5° | 109.5° |
| C3 | C11 | H30 | 109.5° | 109.5° |
| C3 | C11 | H32 | 109.5° | 109.4° |
| C5 | C4 | C10 | 117.5° | 120.1° |
| C4 | C5 | N6 | 116.0° | 118.8° |
| C4 | C5 | N9 | 134.6° | 133.8° |
| C4 | C10 | H28 | 109.5° | 109.5° |
| C4 | C10 | H29 | 109.5° | 109.6° |
| C4 | C10 | H27 | 109.4° | 109.5° |
| N6 | C5 | N9 | 109.3° | 107.4° |
| C5 | N6 | N7 | 105.1° | 106.2° |
| C5 | N9 | C8 | 106.3° | 109.7° |
| N6 | N7 | C8 | 108.4° | 107.0° |
| N7 | C8 | N9 | 110.6° | 109.6° |
| N7 | C8 | C12 | 117.5° | 125.2° |
| N9 | C8 | C12 | 131.5° | 125.2° |
| C8 | C12 | C13 | 109.6° | 109.5° |
| C8 | C12 | H34 | 109.4° | 109.5° |
| C8 | C12 | H33 | 109.4° | 109.5° |
| C12 | C13 | C14 | 113.5° | 109.5° |
| C12 | C13 | H35 | 108.5° | 109.4° |
| C12 | C13 | H36 | 108.5° | 109.5° |
| C13 | C12 | H34 | 109.4° | 109.5° |
| C13 | C12 | H33 | 109.4° | 109.5° |
| C13 | C14 | N15 | 134.4° | 125.9° |
| C13 | C14 | N18 | 116.7° | 125.9° |
| C14 | C13 | H35 | 108.5° | 109.5° |
| C14 | C13 | H36 | 108.4° | 109.5° |
| N15 | C14 | N18 | 108.9° | 108.2° |
| C14 | N15 | N16 | 105.7° | 106.5° |
| C14 | N15 | C19 | 130.8° | 126.7° |
| C14 | N18 | C17 | 106.7° | 109.8° |
| N16 | N15 | C19 | 123.2° | 126.8° |
| N15 | N16 | C17 | 104.6° | 106.8° |
| N15 | C19 | H38 | 109.5° | 109.4° |
| N15 | C19 | H37 | 109.5° | 109.5° |
| N15 | C19 | H39 | 109.4° | 109.5° |
| N16 | C17 | N18 | 114.0° | 108.8° |
| N16 | C17 | N20 | 121.5° | 125.6° |
| N18 | C17 | N20 | 124.2° | 125.6° |
| C17 | N20 | C21 | 115.4° | 111.0° |
| C17 | N20 | C24 | 118.4° | 111.0° |
| C21 | N20 | C24 | 106.4° | 105.9° |
| N20 | C21 | C22 | 98.8° | 107.0° |
| N20 | C21 | H41 | 112.1° | 109.9° |
| N20 | C21 | H40 | 112.1° | 110.1° |
| N20 | C24 | C23 | 90.4° | 103.2° |
| N20 | C24 | H45 | 114.0° | 110.6° |
| N20 | C24 | H46 | 114.0° | 110.9° |
| C21 | C22 | C23 | 100.9° | 105.1° |
| C21 | C22 | C25 | 108.4° | 110.3° |
| C22 | C21 | H41 | 112.1° | 109.9° |
| C22 | C21 | H40 | 112.1° | 109.9° |
| C21 | C22 | H42 | 111.6° | 110.3° |
| C23 | C22 | C25 | 110.6° | 110.3° |
| C22 | C23 | C24 | 100.1° | 103.0° |
| C23 | C22 | H42 | 112.6° | 110.3° |
| C22 | C23 | H44 | 111.8° | 110.7° |
| C22 | C23 | H43 | 111.8° | 110.7° |
| C25 | C22 | H42 | 112.1° | 110.4° |
| C22 | C25 | H49 | 109.5° | 109.5° |
| C22 | C25 | H47 | 109.4° | 109.4° |
| C22 | C25 | H48 | 109.4° | 109.5° |
| C24 | C23 | H44 | 111.8° | 110.7° |
| C24 | C23 | H43 | 111.8° | 110.7° |
| C23 | C24 | H45 | 114.0° | 110.6° |
| C23 | C24 | H46 | 114.0° | 110.7° |
| H28 | C10 | H29 | 109.5° | 109.4° |
| H28 | C10 | H27 | 109.4° | 109.4° |
| H29 | C10 | H27 | 109.5° | 109.5° |
| H31 | C11 | H30 | 109.5° | 109.5° |
| H31 | C11 | H32 | 109.5° | 109.5° |
| H30 | C11 | H32 | 109.4° | 109.4° |
| H35 | C13 | H36 | 109.5° | 109.4° |
| H38 | C19 | H37 | 109.5° | 109.5° |
| H38 | C19 | H39 | 109.5° | 109.5° |
| H37 | C19 | H39 | 109.5° | 109.5° |
| H41 | C21 | H40 | 109.5° | 109.9° |
| H44 | C23 | H43 | 109.5° | 110.8° |
| H45 | C24 | H46 | 109.5° | 110.6° |
| H49 | C25 | H47 | 109.5° | 109.5° |
| H49 | C25 | H48 | 109.5° | 109.5° |
| H47 | C25 | H48 | 109.5° | 109.5° |
| H34 | C12 | H33 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | C3 | H26 | 180.0° | 179.9° |
| N1 | C2 | C3 | N6 | 0.4° | 0.1° |
| N1 | C2 | C3 | C11 | 179.9° | 180.0° |
| C2 | N1 | C4 | C5 | 0.8° | 0.1° |
| C2 | N1 | C4 | C10 | 178.2° | 180.0° |
| C4 | N1 | C2 | C3 | 2.2° | 0.1° |
| N1 | C4 | C5 | C10 | 177.5° | 180.0° |
| N1 | C4 | C5 | N6 | 3.0° | 0.1° |
| N1 | C4 | C5 | N9 | 178.9° | 180.0° |
| N1 | C4 | C10 | H28 | 0.0° | 0.1° |
| N1 | C4 | C10 | H29 | 120.0° | 120.0° |
| N1 | C4 | C10 | H27 | 120.0° | 120.0° |
| C4 | N1 | C2 | H26 | 177.9° | 180.0° |
| C2 | C3 | N6 | C11 | 179.7° | 179.9° |
| C2 | C3 | N6 | C5 | 4.4° | 0.1° |
| C2 | C3 | N6 | N7 | 178.3° | 180.0° |
| C2 | C3 | C11 | H31 | 89.8° | 0.0° |
| C2 | C3 | C11 | H30 | 150.1° | 120.0° |
| C2 | C3 | C11 | H32 | 30.2° | 120.1° |
| C3 | N6 | C5 | C4 | 5.6° | 0.1° |
| C3 | N6 | C5 | N7 | 177.9° | 179.9° |
| C3 | N6 | C5 | N9 | 177.5° | 180.0° |
| C3 | N6 | N7 | C8 | 173.7° | 179.9° |
| N6 | C3 | C11 | H31 | 89.9° | 180.0° |
| N6 | C3 | C11 | H30 | 30.2° | 60.0° |
| N6 | C3 | C11 | H32 | 150.1° | 60.0° |
| N6 | C3 | C2 | H26 | 179.6° | 180.0° |
| C11 | C3 | N6 | C5 | 175.9° | 180.0° |
| C11 | C3 | N6 | N7 | 1.4° | 0.0° |
| C3 | C11 | H31 | H30 | 120.0° | 120.0° |
| C3 | C11 | H31 | H32 | 120.0° | 120.0° |
| C3 | C11 | H30 | H32 | 120.0° | 120.0° |
| C11 | C3 | C2 | H26 | 0.1° | 0.1° |
| C4 | C5 | N6 | N9 | 176.9° | 180.0° |
| C4 | C5 | N6 | N7 | 176.4° | 180.0° |
| C4 | C5 | N9 | C8 | 179.1° | 180.0° |
| C5 | C4 | C10 | H28 | 177.5° | 180.0° |
| C5 | C4 | C10 | H29 | 62.4° | 60.0° |
| C5 | C4 | C10 | H27 | 57.5° | 60.1° |
| C10 | C4 | C5 | N6 | 174.5° | 180.0° |
| C10 | C4 | C5 | N9 | 1.4° | 0.0° |
| C4 | C10 | H28 | H29 | 120.0° | 120.1° |
| C4 | C10 | H28 | H27 | 120.0° | 120.0° |
| C4 | C10 | H29 | H27 | 120.0° | 120.1° |
| C5 | N6 | N7 | C8 | 3.9° | 0.0° |
| N6 | C5 | N9 | C8 | 3.0° | 0.0° |
| N9 | C5 | N6 | N7 | 0.5° | 0.0° |
| C5 | N9 | C8 | N7 | 5.7° | 0.0° |
| C5 | N9 | C8 | C12 | 178.4° | 180.0° |
| N6 | N7 | C8 | N9 | 6.1° | 0.0° |
| N6 | N7 | C8 | C12 | 179.9° | 180.0° |
| N7 | C8 | N9 | C12 | 172.7° | 180.0° |
| N7 | C8 | C12 | C13 | 120.8° | 90.0° |
| N7 | C8 | C12 | H34 | 119.2° | 30.1° |
| N7 | C8 | C12 | H33 | 0.8° | 150.0° |
| N9 | C8 | C12 | C13 | 51.6° | 90.0° |
| N9 | C8 | C12 | H34 | 68.4° | 149.9° |
| N9 | C8 | C12 | H33 | 171.6° | 30.0° |
| C8 | C12 | C13 | H34 | 120.0° | 120.0° |
| C8 | C12 | C13 | H33 | 120.0° | 120.0° |
| C8 | C12 | C13 | C14 | 167.8° | 180.0° |
| C8 | C12 | C13 | H35 | 47.2° | 60.0° |
| C8 | C12 | C13 | H36 | 71.6° | 60.0° |
| C8 | C12 | H34 | H33 | 119.9° | 119.9° |
| C12 | C13 | C14 | H35 | 120.6° | 120.0° |
| C12 | C13 | C14 | H36 | 120.6° | 120.1° |
| C12 | C13 | C14 | N15 | 96.4° | 89.9° |
| C12 | C13 | C14 | N18 | 85.1° | 89.6° |
| C12 | C13 | H35 | H36 | 118.2° | 120.0° |
| C13 | C12 | H34 | H33 | 120.0° | 120.0° |
| C13 | C14 | N15 | N18 | 178.6° | 179.6° |
| C13 | C14 | N15 | N16 | 178.9° | 180.0° |
| C13 | C14 | N15 | C19 | 6.8° | 0.1° |
| C13 | C14 | N18 | C17 | 179.5° | 180.0° |
| C14 | C13 | H35 | H36 | 118.1° | 120.0° |
| C14 | C13 | C12 | H34 | 72.2° | 59.9° |
| C14 | C13 | C12 | H33 | 47.8° | 60.0° |
| C14 | N15 | N16 | C19 | 174.8° | 179.9° |
| C14 | N15 | N16 | C17 | 2.4° | 0.3° |
| N15 | C14 | N18 | C17 | 1.6° | 0.4° |
| N15 | C14 | C13 | H35 | 24.2° | 30.1° |
| N15 | C14 | C13 | H36 | 143.0° | 150.0° |
| C14 | N15 | C19 | H38 | 173.4° | 90.0° |
| C14 | N15 | C19 | H37 | 66.6° | 150.1° |
| C14 | N15 | C19 | H39 | 53.4° | 30.0° |
| N18 | C14 | N15 | N16 | 2.5° | 0.4° |
| N18 | C14 | N15 | C19 | 171.8° | 179.6° |
| C14 | N18 | C17 | N16 | 0.0° | 0.2° |
| C14 | N18 | C17 | N20 | 173.9° | 180.0° |
| N18 | C14 | C13 | H35 | 154.3° | 150.5° |
| N18 | C14 | C13 | H36 | 35.5° | 30.5° |
| N15 | N16 | C17 | N18 | 1.5° | 0.0° |
| N15 | N16 | C17 | N20 | 172.5° | 179.7° |
| N16 | N15 | C19 | H38 | 0.0° | 90.0° |
| N16 | N15 | C19 | H37 | 120.0° | 30.0° |
| N16 | N15 | C19 | H39 | 120.0° | 150.0° |
| C19 | N15 | N16 | C17 | 172.4° | 179.8° |
| N15 | C19 | H38 | H37 | 120.0° | 120.0° |
| N15 | C19 | H38 | H39 | 120.0° | 120.0° |
| N15 | C19 | H37 | H39 | 120.0° | 120.0° |
| N16 | C17 | N18 | N20 | 173.9° | 179.8° |
| N16 | C17 | N20 | C21 | 30.9° | 0.3° |
| N16 | C17 | N20 | C24 | 158.6° | 117.1° |
| N18 | C17 | N20 | C21 | 155.7° | 180.0° |
| N18 | C17 | N20 | C24 | 28.0° | 62.6° |
| C17 | N20 | C21 | C24 | 133.5° | 120.5° |
| C17 | N20 | C21 | C22 | 168.6° | 145.8° |
| C17 | N20 | C24 | C23 | 167.7° | 159.7° |
| C17 | N20 | C21 | H41 | 50.4° | 94.8° |
| C17 | N20 | C21 | H40 | 73.1° | 26.4° |
| C17 | N20 | C24 | H45 | 51.0° | 41.3° |
| C17 | N20 | C24 | H46 | 75.7° | 81.8° |
| N20 | C21 | C22 | H41 | 118.2° | 119.3° |
| N20 | C21 | C22 | H40 | 118.2° | 119.5° |
| N20 | C21 | C22 | C23 | 5.3° | 1.2° |
| N20 | C21 | C22 | C25 | 121.6° | 117.7° |
| C21 | N20 | C24 | C23 | 60.5° | 39.2° |
| N20 | C21 | H41 | H40 | 125.0° | 121.3° |
| N20 | C21 | C22 | H42 | 114.5° | 120.1° |
| C21 | N20 | C24 | H45 | 177.1° | 79.2° |
| C21 | N20 | C24 | H46 | 56.2° | 157.8° |
| C24 | N20 | C21 | C22 | 35.1° | 25.3° |
| N20 | C24 | C23 | C22 | 60.8° | 37.4° |
| N20 | C24 | C23 | H45 | 116.7° | 118.4° |
| N20 | C24 | C23 | H46 | 116.7° | 118.7° |
| C24 | N20 | C21 | H41 | 83.1° | 144.7° |
| C24 | N20 | C21 | H40 | 153.3° | 94.1° |
| N20 | C24 | C23 | H44 | 179.3° | 155.8° |
| N20 | C24 | C23 | H43 | 57.6° | 81.0° |
| N20 | C24 | H45 | H46 | 129.0° | 123.2° |
| C21 | C22 | C23 | C25 | 114.6° | 118.9° |
| C21 | C22 | C23 | H42 | 119.1° | 118.9° |
| C21 | C22 | C25 | H42 | 123.6° | 122.2° |
| C21 | C22 | C23 | C24 | 42.0° | 21.9° |
| C22 | C21 | H41 | H40 | 125.0° | 121.1° |
| C21 | C22 | C23 | H44 | 160.5° | 140.3° |
| C21 | C22 | C23 | H43 | 76.4° | 96.4° |
| C21 | C22 | C25 | H49 | 180.0° | 60.0° |
| C21 | C22 | C25 | H47 | 60.0° | 180.0° |
| C21 | C22 | C25 | H48 | 60.0° | 60.0° |
| C23 | C22 | C25 | H42 | 126.6° | 122.1° |
| C22 | C23 | C24 | H44 | 118.5° | 118.4° |
| C22 | C23 | C24 | H43 | 118.5° | 118.4° |
| C23 | C22 | C21 | H41 | 123.5° | 120.6° |
| C23 | C22 | C21 | H40 | 112.9° | 118.3° |
| C22 | C23 | H44 | H43 | 124.4° | 123.2° |
| C22 | C23 | C24 | H45 | 177.5° | 81.0° |
| C22 | C23 | C24 | H46 | 55.9° | 156.1° |
| C23 | C22 | C25 | H49 | 70.2° | 55.7° |
| C23 | C22 | C25 | H47 | 169.8° | 64.3° |
| C23 | C22 | C25 | H48 | 49.8° | 175.7° |
| C25 | C22 | C23 | C24 | 156.7° | 140.9° |
| C25 | C22 | C21 | H41 | 120.2° | 1.7° |
| C25 | C22 | C21 | H40 | 3.4° | 122.8° |
| C25 | C22 | C23 | H44 | 84.9° | 100.8° |
| C25 | C22 | C23 | H43 | 38.2° | 22.5° |
| C22 | C25 | H49 | H47 | 120.0° | 120.0° |
| C22 | C25 | H49 | H48 | 120.0° | 120.0° |
| C22 | C25 | H47 | H48 | 120.0° | 120.0° |
| C24 | C23 | C22 | H42 | 77.0° | 96.9° |
| C24 | C23 | H44 | H43 | 124.4° | 123.2° |
| C23 | C24 | H45 | H46 | 129.0° | 123.0° |
| H28 | C10 | H29 | H27 | 120.0° | 119.9° |
| H31 | C11 | H30 | H32 | 120.0° | 120.0° |
| H35 | C13 | C12 | H34 | 167.2° | 60.1° |
| H35 | C13 | C12 | H33 | 72.8° | 180.0° |
| H36 | C13 | C12 | H34 | 48.4° | 180.0° |
| H36 | C13 | C12 | H33 | 168.4° | 60.1° |
| H38 | C19 | H37 | H39 | 120.0° | 120.0° |
| H41 | C21 | C22 | H42 | 3.8° | 120.5° |
| H40 | C21 | C22 | H42 | 127.3° | 0.6° |
| H42 | C22 | C23 | H44 | 41.4° | 21.4° |
| H42 | C22 | C23 | H43 | 164.5° | 144.7° |
| H42 | C22 | C25 | H49 | 56.4° | 177.8° |
| H42 | C22 | C25 | H47 | 63.6° | 57.8° |
| H42 | C22 | C25 | H48 | 176.4° | 62.1° |
| H44 | C23 | C24 | H45 | 64.1° | 37.4° |
| H44 | C23 | C24 | H46 | 62.6° | 85.6° |
| H43 | C23 | C24 | H45 | 59.0° | 160.7° |
| H43 | C23 | C24 | H46 | 174.3° | 37.7° |
| H49 | C25 | H47 | H48 | 120.0° | 120.0° |
