IE1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.35Å | 1.40Å | Aromatic |
| C2 | N3 | doub | 1.31Å | 1.38Å | Aromatic |
| N3 | C4 | sing | 1.34Å | 1.39Å | Aromatic |
| N1 | N5 | sing | 1.40Å | 1.34Å | Aromatic |
| C4 | N5 | doub | 1.31Å | 1.34Å | Aromatic |
| C4 | C6 | sing | 1.48Å | 1.42Å | |
| C6 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.37Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | C11 | sing | 1.39Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C12 | sing | 1.51Å | 1.47Å | |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| C13 | N14 | sing | 1.47Å | 1.40Å | |
| N1 | C15 | sing | 1.47Å | 1.43Å | |
| C16 | C17 | sing | 1.54Å | 1.57Å | |
| C17 | C18 | sing | 1.54Å | 1.52Å | |
| C16 | N19 | sing | 1.48Å | 1.47Å | |
| C18 | N19 | sing | 1.48Å | 1.45Å | |
| N19 | C20 | sing | 1.35Å | 1.38Å | |
| C20 | O21 | doub | 1.22Å | 1.23Å | |
| C20 | C22 | sing | 1.46Å | 1.44Å | |
| C22 | C23 | doub | 1.35Å | 1.40Å | |
| C23 | N24 | sing | 1.37Å | 1.36Å | |
| N24 | N25 | sing | 1.36Å | 1.30Å | |
| C22 | C26 | sing | 1.51Å | 1.40Å | |
| N25 | C26 | sing | 1.48Å | 1.32Å | |
| N24 | C27 | sing | 1.47Å | 1.42Å | |
| N14 | C28 | sing | 1.35Å | 1.34Å | |
| C23 | C28 | sing | 1.48Å | 1.48Å | |
| C28 | O29 | doub | 1.21Å | 1.23Å | |
| C10 | H33 | sing | 1.08Å | 1.08Å | |
| C11 | H34 | sing | 1.08Å | 1.08Å | |
| C13 | H38 | sing | 1.09Å | 1.10Å | |
| C13 | H37 | sing | 1.09Å | 1.10Å | |
| C15 | H41 | sing | 1.09Å | 1.10Å | |
| C15 | H40 | sing | 1.09Å | 1.10Å | |
| C15 | H42 | sing | 1.09Å | 1.10Å | |
| C16 | H44 | sing | 1.09Å | 1.10Å | |
| C16 | H43 | sing | 1.09Å | 1.10Å | |
| C17 | H46 | sing | 1.09Å | 1.10Å | |
| C17 | H45 | sing | 1.09Å | 1.10Å | |
| C18 | H47 | sing | 1.09Å | 1.10Å | |
| C18 | H48 | sing | 1.09Å | 1.10Å | |
| C26 | H49 | sing | 1.09Å | 1.10Å | |
| C26 | H1 | sing | 1.09Å | 1.10Å | |
| C27 | H51 | sing | 1.09Å | 1.10Å | |
| C27 | H50 | sing | 1.09Å | 1.10Å | |
| C27 | H52 | sing | 1.09Å | 1.10Å | |
| C7 | H30 | sing | 1.08Å | 1.08Å | |
| C8 | H31 | sing | 1.08Å | 1.08Å | |
| C9 | H32 | sing | 1.08Å | 1.08Å | |
| C12 | H35 | sing | 1.09Å | 1.10Å | |
| C12 | H36 | sing | 1.09Å | 1.10Å | |
| N14 | H39 | sing | 0.97Å | 1.00Å | |
| N25 | H2 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C2 | N3 | 110.2° | 108.3° |
| C2 | N1 | N5 | 108.3° | 106.5° |
| N1 | C2 | C12 | 122.8° | 125.9° |
| C2 | N1 | C15 | 127.9° | 126.7° |
| C2 | N3 | C4 | 101.2° | 109.7° |
| N3 | C2 | C12 | 127.0° | 125.9° |
| N3 | C4 | N5 | 114.6° | 108.8° |
| N3 | C4 | C6 | 125.6° | 125.6° |
| N1 | N5 | C4 | 105.8° | 106.7° |
| N5 | N1 | C15 | 123.8° | 126.7° |
| N5 | C4 | C6 | 119.8° | 125.6° |
| C4 | C6 | C7 | 117.6° | 120.1° |
| C4 | C6 | C11 | 119.9° | 120.1° |
| C6 | C7 | C8 | 117.2° | 119.9° |
| C7 | C6 | C11 | 122.4° | 119.8° |
| C6 | C7 | H30 | 121.4° | 120.1° |
| C7 | C8 | C9 | 121.3° | 120.1° |
| C8 | C7 | H30 | 121.4° | 120.0° |
| C7 | C8 | H31 | 119.4° | 119.9° |
| C8 | C9 | C10 | 119.8° | 120.2° |
| C9 | C8 | H31 | 119.4° | 120.0° |
| C8 | C9 | H32 | 120.1° | 119.9° |
| C9 | C10 | C11 | 120.5° | 120.1° |
| C9 | C10 | H33 | 119.8° | 119.9° |
| C10 | C9 | H32 | 120.1° | 119.9° |
| C6 | C11 | C10 | 118.8° | 119.9° |
| C6 | C11 | H34 | 120.6° | 120.1° |
| C11 | C10 | H33 | 119.8° | 120.0° |
| C10 | C11 | H34 | 120.6° | 120.0° |
| C2 | C12 | C13 | 115.3° | 109.5° |
| C2 | C12 | H35 | 108.0° | 109.4° |
| C2 | C12 | H36 | 108.0° | 109.4° |
| C12 | C13 | N14 | 118.8° | 109.5° |
| C12 | C13 | H38 | 107.1° | 109.5° |
| C12 | C13 | H37 | 107.1° | 109.5° |
| C13 | C12 | H35 | 108.0° | 109.5° |
| C13 | C12 | H36 | 108.0° | 109.5° |
| C13 | N14 | C28 | 120.6° | 120.0° |
| N14 | C13 | H38 | 107.1° | 109.5° |
| N14 | C13 | H37 | 107.1° | 109.4° |
| C13 | N14 | H39 | 119.7° | 120.0° |
| N1 | C15 | H41 | 109.5° | 109.4° |
| N1 | C15 | H40 | 109.5° | 109.5° |
| N1 | C15 | H42 | 109.5° | 109.5° |
| C16 | C17 | C18 | 87.0° | 86.2° |
| C17 | C16 | N19 | 88.3° | 86.1° |
| C17 | C16 | H44 | 114.5° | 113.8° |
| C17 | C16 | H43 | 114.5° | 113.8° |
| C16 | C17 | H46 | 114.7° | 113.8° |
| C16 | C17 | H45 | 114.8° | 113.8° |
| C17 | C18 | N19 | 91.2° | 86.1° |
| C18 | C17 | H46 | 114.8° | 113.8° |
| C18 | C17 | H45 | 114.8° | 113.7° |
| C17 | C18 | H47 | 113.8° | 113.8° |
| C17 | C18 | H48 | 113.9° | 113.8° |
| C16 | N19 | C18 | 93.5° | 91.0° |
| C16 | N19 | C20 | 129.0° | 134.5° |
| N19 | C16 | H44 | 114.5° | 113.8° |
| N19 | C16 | H43 | 114.5° | 113.8° |
| C18 | N19 | C20 | 125.0° | 134.5° |
| N19 | C18 | H47 | 113.8° | 113.8° |
| N19 | C18 | H48 | 113.8° | 113.8° |
| N19 | C20 | O21 | 120.8° | 120.0° |
| N19 | C20 | C22 | 118.5° | 120.0° |
| O21 | C20 | C22 | 120.7° | 120.0° |
| C20 | C22 | C23 | 132.4° | 126.9° |
| C20 | C22 | C26 | 122.4° | 126.9° |
| C22 | C23 | N24 | 104.8° | 111.2° |
| C23 | C22 | C26 | 105.3° | 106.3° |
| C22 | C23 | C28 | 132.4° | 124.4° |
| C23 | N24 | N25 | 112.6° | 111.6° |
| C23 | N24 | C27 | 127.5° | 124.2° |
| N24 | C23 | C28 | 122.7° | 124.4° |
| N24 | N25 | C26 | 107.7° | 106.7° |
| N25 | N24 | C27 | 119.5° | 124.2° |
| N24 | N25 | H2 | 109.9° | 111.0° |
| C22 | C26 | N25 | 109.3° | 104.3° |
| C22 | C26 | H49 | 109.5° | 110.5° |
| C22 | C26 | H1 | 109.5° | 110.4° |
| N25 | C26 | H49 | 109.5° | 110.5° |
| N25 | C26 | H1 | 109.5° | 110.6° |
| C26 | N25 | H2 | 109.9° | 111.0° |
| N24 | C27 | H51 | 109.5° | 109.5° |
| N24 | C27 | H50 | 109.5° | 109.4° |
| N24 | C27 | H52 | 109.5° | 109.4° |
| N14 | C28 | C23 | 115.2° | 120.0° |
| N14 | C28 | O29 | 121.1° | 120.0° |
| C28 | N14 | H39 | 119.7° | 120.0° |
| C23 | C28 | O29 | 123.7° | 120.0° |
| H38 | C13 | H37 | 109.5° | 109.5° |
| H41 | C15 | H40 | 109.5° | 109.5° |
| H41 | C15 | H42 | 109.4° | 109.5° |
| H40 | C15 | H42 | 109.5° | 109.5° |
| H44 | C16 | H43 | 109.5° | 113.0° |
| H46 | C17 | H45 | 109.5° | 113.0° |
| H47 | C18 | H48 | 109.5° | 113.0° |
| H49 | C26 | H1 | 109.5° | 110.4° |
| H51 | C27 | H50 | 109.5° | 109.5° |
| H51 | C27 | H52 | 109.5° | 109.5° |
| H50 | C27 | H52 | 109.5° | 109.5° |
| H35 | C12 | H36 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | N3 | C12 | 178.0° | 180.0° |
| N1 | C2 | N3 | C4 | 0.4° | 0.0° |
| C2 | N1 | N5 | C15 | 180.0° | 179.7° |
| C2 | N1 | N5 | C4 | 0.8° | 0.0° |
| N1 | C2 | C12 | C13 | 120.4° | 90.0° |
| C2 | N1 | C15 | H41 | 180.0° | 90.0° |
| C2 | N1 | C15 | H40 | 60.0° | 150.0° |
| C2 | N1 | C15 | H42 | 60.0° | 30.0° |
| N1 | C2 | C12 | H35 | 118.7° | 30.0° |
| N1 | C2 | C12 | H36 | 0.4° | 150.0° |
| N3 | C2 | N1 | N5 | 0.8° | 0.0° |
| C2 | N3 | C4 | N5 | 0.1° | 0.0° |
| C2 | N3 | C4 | C6 | 178.4° | 180.0° |
| N3 | C2 | C12 | C13 | 57.4° | 90.0° |
| N3 | C2 | N1 | C15 | 179.2° | 179.7° |
| N3 | C2 | C12 | H35 | 63.5° | 150.0° |
| N3 | C2 | C12 | H36 | 178.2° | 30.0° |
| N3 | C4 | N5 | N1 | 0.6° | 0.0° |
| N3 | C4 | N5 | C6 | 178.4° | 180.0° |
| N3 | C4 | C6 | C7 | 178.5° | 180.0° |
| N3 | C4 | C6 | C11 | 1.0° | 0.0° |
| C4 | N3 | C2 | C12 | 177.6° | 180.0° |
| N1 | N5 | C4 | C6 | 179.0° | 180.0° |
| N5 | N1 | C2 | C12 | 177.3° | 180.0° |
| N5 | N1 | C15 | H41 | 0.0° | 90.3° |
| N5 | N1 | C15 | H40 | 120.0° | 29.7° |
| N5 | N1 | C15 | H42 | 120.0° | 149.7° |
| N5 | C4 | C6 | C7 | 0.2° | 0.0° |
| N5 | C4 | C6 | C11 | 177.2° | 180.0° |
| C4 | N5 | N1 | C15 | 179.2° | 179.7° |
| C4 | C6 | C7 | C11 | 177.4° | 180.0° |
| C4 | C6 | C7 | C8 | 179.5° | 179.9° |
| C4 | C6 | C11 | C10 | 178.8° | 179.9° |
| C4 | C6 | C11 | H34 | 1.2° | 0.0° |
| C4 | C6 | C7 | H30 | 0.5° | 0.1° |
| C6 | C7 | C8 | H30 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 1.9° | 0.2° |
| C7 | C6 | C11 | C10 | 1.5° | 0.1° |
| C7 | C6 | C11 | H34 | 178.5° | 180.0° |
| C6 | C7 | C8 | H31 | 178.1° | 180.0° |
| C7 | C8 | C9 | H31 | 180.0° | 179.8° |
| C7 | C8 | C9 | C10 | 1.1° | 0.4° |
| C8 | C7 | C6 | C11 | 2.1° | 0.0° |
| C7 | C8 | C9 | H32 | 178.9° | 180.0° |
| C8 | C9 | C10 | H32 | 180.0° | 179.6° |
| C8 | C9 | C10 | C11 | 0.4° | 0.4° |
| C8 | C9 | C10 | H33 | 179.6° | 179.7° |
| C9 | C8 | C7 | H30 | 178.1° | 179.8° |
| C9 | C10 | C11 | C6 | 0.6° | 0.2° |
| C9 | C10 | C11 | H33 | 180.0° | 179.9° |
| C9 | C10 | C11 | H34 | 179.4° | 179.8° |
| C10 | C9 | C8 | H31 | 178.9° | 179.7° |
| C6 | C11 | C10 | H34 | 180.0° | 179.9° |
| C6 | C11 | C10 | H33 | 179.4° | 180.0° |
| C11 | C6 | C7 | H30 | 177.9° | 179.9° |
| C11 | C10 | C9 | H32 | 179.6° | 180.0° |
| C2 | C12 | C13 | H35 | 120.9° | 120.0° |
| C2 | C12 | C13 | H36 | 120.9° | 120.0° |
| C2 | C12 | C13 | N14 | 168.5° | 180.0° |
| C12 | C2 | N1 | C15 | 2.7° | 0.3° |
| C2 | C12 | C13 | H38 | 47.1° | 60.0° |
| C2 | C12 | C13 | H37 | 70.2° | 60.0° |
| C2 | C12 | H35 | H36 | 117.4° | 119.9° |
| C12 | C13 | N14 | H38 | 121.3° | 120.0° |
| C12 | C13 | N14 | H37 | 121.3° | 120.0° |
| C12 | C13 | N14 | C28 | 93.2° | 180.0° |
| C12 | C13 | H38 | H37 | 115.8° | 120.0° |
| C13 | C12 | H35 | H36 | 117.3° | 120.1° |
| C12 | C13 | N14 | H39 | 86.8° | 0.1° |
| C13 | N14 | C28 | H39 | 180.0° | 179.9° |
| C13 | N14 | C28 | C23 | 177.6° | 175.0° |
| C13 | N14 | C28 | O29 | 1.8° | 5.0° |
| N14 | C13 | H38 | H37 | 115.8° | 120.0° |
| N14 | C13 | C12 | H35 | 70.7° | 60.1° |
| N14 | C13 | C12 | H36 | 47.6° | 60.0° |
| N1 | C15 | H41 | H40 | 120.0° | 120.0° |
| N1 | C15 | H41 | H42 | 120.0° | 120.0° |
| N1 | C15 | H40 | H42 | 120.0° | 120.0° |
| C16 | C17 | C18 | H46 | 115.9° | 114.3° |
| C16 | C17 | C18 | H45 | 116.0° | 114.3° |
| C17 | C16 | N19 | H44 | 116.2° | 114.3° |
| C17 | C16 | N19 | H43 | 116.2° | 114.3° |
| C17 | C16 | N19 | C18 | 0.4° | 24.6° |
| C17 | C16 | N19 | C20 | 142.5° | 155.3° |
| C17 | C16 | H44 | H43 | 130.0° | 131.7° |
| C16 | C17 | H46 | H45 | 130.7° | 131.7° |
| C16 | C17 | C18 | H47 | 116.4° | 90.7° |
| C16 | C17 | C18 | H48 | 117.2° | 137.9° |
| C17 | C18 | N19 | H47 | 116.8° | 114.3° |
| C17 | C18 | N19 | H48 | 116.8° | 114.3° |
| C17 | C18 | N19 | C20 | 144.7° | 155.3° |
| C18 | C17 | C16 | H44 | 116.6° | 137.9° |
| C18 | C17 | C16 | H43 | 115.9° | 90.7° |
| C18 | C17 | H46 | H45 | 130.7° | 131.6° |
| C17 | C18 | H47 | H48 | 128.7° | 131.7° |
| C16 | N19 | C18 | C20 | 144.4° | 179.9° |
| C16 | N19 | C20 | O21 | 137.3° | 0.1° |
| C16 | N19 | C20 | C22 | 44.3° | 180.0° |
| N19 | C16 | H44 | H43 | 130.1° | 131.7° |
| N19 | C16 | C17 | H46 | 116.3° | 137.9° |
| N19 | C16 | C17 | H45 | 115.6° | 90.7° |
| C16 | N19 | C18 | H47 | 116.4° | 89.7° |
| C16 | N19 | C18 | H48 | 117.2° | 138.9° |
| C18 | N19 | C20 | O21 | 5.8° | 180.0° |
| C18 | N19 | C20 | C22 | 175.8° | 0.1° |
| C18 | N19 | C16 | H44 | 116.6° | 138.9° |
| C18 | N19 | C16 | H43 | 115.9° | 89.7° |
| N19 | C18 | C17 | H46 | 116.3° | 137.9° |
| N19 | C18 | C17 | H45 | 115.6° | 90.8° |
| N19 | C18 | H47 | H48 | 128.7° | 131.8° |
| N19 | C20 | O21 | C22 | 178.3° | 180.0° |
| N19 | C20 | C22 | C23 | 152.8° | 174.9° |
| N19 | C20 | C22 | C26 | 27.6° | 5.5° |
| C20 | N19 | C16 | H44 | 101.3° | 41.0° |
| C20 | N19 | C16 | H43 | 26.3° | 90.4° |
| C20 | N19 | C18 | H47 | 28.0° | 90.4° |
| C20 | N19 | C18 | H48 | 98.4° | 41.0° |
| O21 | C20 | C22 | C23 | 28.8° | 5.2° |
| O21 | C20 | C22 | C26 | 150.8° | 174.5° |
| C20 | C22 | C23 | C26 | 179.7° | 179.7° |
| C20 | C22 | C23 | N24 | 175.7° | 180.0° |
| C20 | C22 | C26 | N25 | 173.5° | 180.0° |
| C20 | C22 | C23 | C28 | 8.6° | 0.0° |
| C20 | C22 | C26 | H49 | 53.5° | 61.3° |
| C20 | C22 | C26 | H1 | 66.5° | 61.2° |
| C22 | C23 | N24 | C28 | 176.2° | 180.0° |
| C22 | C23 | N24 | N25 | 0.5° | 0.2° |
| C23 | C22 | C26 | N25 | 6.2° | 0.3° |
| C22 | C23 | N24 | C27 | 173.7° | 180.0° |
| C22 | C23 | C28 | N14 | 26.9° | 85.1° |
| C22 | C23 | C28 | O29 | 152.4° | 95.0° |
| C23 | C22 | C26 | H49 | 126.2° | 118.4° |
| C23 | C22 | C26 | H1 | 113.8° | 119.1° |
| C23 | N24 | N25 | C27 | 173.8° | 179.8° |
| N24 | C23 | C22 | C26 | 4.0° | 0.3° |
| C23 | N24 | N25 | C26 | 3.4° | 0.0° |
| N24 | C23 | C28 | N14 | 158.0° | 94.9° |
| N24 | C23 | C28 | O29 | 22.7° | 85.0° |
| C23 | N24 | C27 | H51 | 180.0° | 94.9° |
| C23 | N24 | C27 | H50 | 60.0° | 145.1° |
| C23 | N24 | C27 | H52 | 60.0° | 25.1° |
| C23 | N24 | N25 | H2 | 123.1° | 121.1° |
| N24 | N25 | C26 | C22 | 5.9° | 0.2° |
| N24 | N25 | C26 | H2 | 119.7° | 121.1° |
| N25 | N24 | C23 | C28 | 175.7° | 179.8° |
| N24 | N25 | C26 | H49 | 125.9° | 118.5° |
| N24 | N25 | C26 | H1 | 114.0° | 118.9° |
| N25 | N24 | C27 | H51 | 7.2° | 84.9° |
| N25 | N24 | C27 | H50 | 112.8° | 35.1° |
| N25 | N24 | C27 | H52 | 127.2° | 155.0° |
| C22 | C26 | N25 | H49 | 120.0° | 118.7° |
| C22 | C26 | N25 | H1 | 119.9° | 118.7° |
| C26 | C22 | C23 | C28 | 171.8° | 179.7° |
| C22 | C26 | H49 | H1 | 120.1° | 122.5° |
| C22 | C26 | N25 | H2 | 125.7° | 120.9° |
| C26 | N25 | N24 | C27 | 170.4° | 179.8° |
| N25 | C26 | H49 | H1 | 120.1° | 122.7° |
| C27 | N24 | C23 | C28 | 2.5° | 0.0° |
| N24 | C27 | H51 | H50 | 120.0° | 120.0° |
| N24 | C27 | H51 | H52 | 120.0° | 120.0° |
| N24 | C27 | H50 | H52 | 120.0° | 119.9° |
| C27 | N24 | N25 | H2 | 50.7° | 59.1° |
| N14 | C28 | C23 | O29 | 179.3° | 180.0° |
| C28 | N14 | C13 | H38 | 145.5° | 60.0° |
| C28 | N14 | C13 | H37 | 28.1° | 60.0° |
| C23 | C28 | N14 | H39 | 2.4° | 5.1° |
| O29 | C28 | N14 | H39 | 178.2° | 174.9° |
| H33 | C10 | C11 | H34 | 0.6° | 0.1° |
| H33 | C10 | C9 | H32 | 0.4° | 0.1° |
| H38 | C13 | C12 | H35 | 168.0° | 60.0° |
| H38 | C13 | C12 | H36 | 73.7° | 180.0° |
| H38 | C13 | N14 | H39 | 34.5° | 120.0° |
| H37 | C13 | C12 | H35 | 50.6° | NaN° |
| H37 | C13 | C12 | H36 | 168.9° | 59.9° |
| H37 | C13 | N14 | H39 | 151.9° | 120.1° |
| H41 | C15 | H40 | H42 | 119.9° | 120.0° |
| H44 | C16 | C17 | H46 | 127.4° | 107.8° |
| H44 | C16 | C17 | H45 | 0.6° | 23.6° |
| H43 | C16 | C17 | H46 | 0.1° | 23.6° |
| H43 | C16 | C17 | H45 | 128.2° | 155.0° |
| H46 | C17 | C18 | H47 | 0.5° | 23.6° |
| H46 | C17 | C18 | H48 | 126.9° | 107.7° |
| H45 | C17 | C18 | H47 | 127.6° | 154.9° |
| H45 | C17 | C18 | H48 | 1.2° | 23.6° |
| H49 | C26 | N25 | H2 | 114.4° | 120.4° |
| H1 | C26 | N25 | H2 | 5.7° | 2.2° |
| H51 | C27 | H50 | H52 | 120.0° | 120.1° |
| H30 | C7 | C8 | H31 | 1.9° | 0.0° |
| H31 | C8 | C9 | H32 | 1.1° | 0.1° |
