ZOI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C27 | N7 | sing | 1.47Å | 1.43Å | |
| C3 | N2 | doub | 1.32Å | 1.35Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.38Å | Aromatic |
| N2 | C1 | sing | 1.33Å | 1.35Å | Aromatic |
| N7 | C4 | sing | 1.38Å | 1.37Å | Aromatic |
| N7 | C8 | sing | 1.36Å | 1.36Å | Aromatic |
| C4 | C5 | doub | 1.41Å | 1.39Å | Aromatic |
| C1 | N10 | sing | 1.40Å | 1.39Å | |
| C1 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| N10 | C12 | sing | 1.35Å | 1.36Å | |
| C8 | C9 | doub | 1.36Å | 1.37Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | C9 | sing | 1.47Å | 1.43Å | Aromatic |
| N13 | C12 | sing | 1.35Å | 1.36Å | |
| C12 | O14 | doub | 1.22Å | 1.22Å | |
| C9 | C11 | sing | 1.48Å | 1.44Å | |
| C11 | C19 | doub | 1.40Å | 1.39Å | Aromatic |
| C11 | N15 | sing | 1.33Å | 1.34Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| N15 | C16 | doub | 1.32Å | 1.35Å | Aromatic |
| C18 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C24 | C20 | sing | 1.55Å | 1.53Å | |
| C24 | O23 | sing | 1.44Å | 1.44Å | |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C20 | sing | 1.51Å | 1.52Å | |
| C26 | O25 | sing | 1.43Å | 1.42Å | |
| C20 | O25 | sing | 1.43Å | 1.44Å | |
| C20 | C21 | sing | 1.55Å | 1.53Å | |
| O23 | C22 | sing | 1.44Å | 1.44Å | |
| C21 | C22 | sing | 1.54Å | 1.52Å | |
| C17 | H34 | sing | 1.08Å | 1.08Å | |
| C18 | H35 | sing | 1.08Å | 1.08Å | |
| C19 | H36 | sing | 1.08Å | 1.08Å | |
| C21 | H37 | sing | 1.09Å | 1.10Å | |
| C21 | H38 | sing | 1.09Å | 1.10Å | |
| C22 | H39 | sing | 1.09Å | 1.10Å | |
| C22 | H40 | sing | 1.09Å | 1.10Å | |
| C24 | H42 | sing | 1.09Å | 1.10Å | |
| C24 | H41 | sing | 1.09Å | 1.10Å | |
| C26 | H43 | sing | 1.09Å | 1.10Å | |
| C26 | H44 | sing | 1.09Å | 1.10Å | |
| C26 | H45 | sing | 1.09Å | 1.10Å | |
| C27 | H46 | sing | 1.09Å | 1.10Å | |
| C27 | H48 | sing | 1.09Å | 1.10Å | |
| C27 | H47 | sing | 1.09Å | 1.10Å | |
| C3 | H28 | sing | 1.08Å | 1.08Å | |
| C6 | H29 | sing | 1.08Å | 1.08Å | |
| C8 | H30 | sing | 1.08Å | 1.08Å | |
| N10 | H31 | sing | 0.97Å | 1.00Å | |
| N13 | H32 | sing | 0.97Å | 1.00Å | |
| N13 | H33 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C27 | N7 | C4 | 125.2° | 124.9° |
| C27 | N7 | C8 | 124.3° | 124.9° |
| N7 | C27 | H46 | 109.5° | 109.5° |
| N7 | C27 | H48 | 109.5° | 109.5° |
| N7 | C27 | H47 | 109.5° | 109.5° |
| N2 | C3 | C4 | 118.9° | 120.5° |
| C3 | N2 | C1 | 120.1° | 122.5° |
| N2 | C3 | H28 | 120.5° | 119.7° |
| C3 | C4 | N7 | 130.9° | 134.1° |
| C3 | C4 | C5 | 121.8° | 118.6° |
| C4 | C3 | H28 | 120.5° | 119.7° |
| N2 | C1 | N10 | 114.7° | 119.6° |
| N2 | C1 | C6 | 123.9° | 120.9° |
| C4 | N7 | C8 | 110.5° | 110.3° |
| N7 | C4 | C5 | 107.3° | 107.2° |
| N7 | C8 | C9 | 107.8° | 109.8° |
| N7 | C8 | H30 | 126.1° | 125.1° |
| C4 | C5 | C6 | 118.9° | 118.8° |
| C4 | C5 | C9 | 106.4° | 106.1° |
| N10 | C1 | C6 | 121.4° | 119.5° |
| C1 | N10 | C12 | 127.7° | 120.0° |
| C1 | N10 | H31 | 116.1° | 120.0° |
| C1 | C6 | C5 | 116.3° | 118.5° |
| C1 | C6 | H29 | 121.9° | 120.8° |
| N10 | C12 | N13 | 106.8° | 120.0° |
| N10 | C12 | O14 | 130.1° | 120.0° |
| C12 | N10 | H31 | 116.2° | 120.0° |
| C8 | C9 | C5 | 107.9° | 106.7° |
| C8 | C9 | C11 | 120.6° | 126.7° |
| C9 | C8 | H30 | 126.1° | 125.1° |
| C6 | C5 | C9 | 134.3° | 135.1° |
| C5 | C6 | H29 | 121.9° | 120.7° |
| C5 | C9 | C11 | 131.4° | 126.7° |
| N13 | C12 | O14 | 122.2° | 120.0° |
| C12 | N13 | H32 | 120.0° | 120.0° |
| C12 | N13 | H33 | 120.0° | 120.0° |
| C9 | C11 | C19 | 121.0° | 119.7° |
| C9 | C11 | N15 | 116.1° | 119.7° |
| C19 | C11 | N15 | 122.9° | 120.6° |
| C11 | C19 | C18 | 118.5° | 119.0° |
| C11 | C19 | H36 | 120.8° | 120.5° |
| C11 | N15 | C16 | 117.2° | 121.6° |
| C19 | C18 | C17 | 119.6° | 118.5° |
| C19 | C18 | H35 | 120.2° | 120.8° |
| C18 | C19 | H36 | 120.7° | 120.5° |
| N15 | C16 | C17 | 124.2° | 120.9° |
| N15 | C16 | C20 | 114.0° | 119.6° |
| C18 | C17 | C16 | 117.6° | 119.4° |
| C18 | C17 | H34 | 121.2° | 120.3° |
| C17 | C18 | H35 | 120.2° | 120.7° |
| C20 | C24 | O23 | 106.8° | 103.5° |
| C24 | C20 | C16 | 113.3° | 110.9° |
| C24 | C20 | O25 | 112.4° | 110.9° |
| C24 | C20 | C21 | 99.9° | 102.1° |
| C20 | C24 | H42 | 110.1° | 110.6° |
| C20 | C24 | H41 | 110.1° | 110.6° |
| C24 | O23 | C22 | 108.4° | 107.0° |
| O23 | C24 | H42 | 110.2° | 110.7° |
| O23 | C24 | H41 | 110.1° | 110.6° |
| C17 | C16 | C20 | 121.8° | 119.6° |
| C16 | C17 | H34 | 121.2° | 120.3° |
| C16 | C20 | O25 | 111.8° | 110.8° |
| C16 | C20 | C21 | 114.4° | 110.9° |
| C26 | O25 | C20 | 112.3° | 114.0° |
| O25 | C26 | H43 | 109.5° | 109.5° |
| O25 | C26 | H44 | 109.5° | 109.5° |
| O25 | C26 | H45 | 109.5° | 109.4° |
| O25 | C20 | C21 | 104.3° | 110.9° |
| C20 | C21 | C22 | 102.1° | 104.2° |
| C20 | C21 | H37 | 111.3° | 110.5° |
| C20 | C21 | H38 | 111.3° | 110.5° |
| O23 | C22 | C21 | 106.6° | 107.3° |
| O23 | C22 | H39 | 110.2° | 109.9° |
| O23 | C22 | H40 | 110.2° | 110.0° |
| C22 | C21 | H37 | 111.3° | 110.5° |
| C22 | C21 | H38 | 111.3° | 110.5° |
| C21 | C22 | H39 | 110.2° | 109.9° |
| C21 | C22 | H40 | 110.1° | 109.9° |
| H37 | C21 | H38 | 109.5° | 110.6° |
| H39 | C22 | H40 | 109.5° | 109.9° |
| H42 | C24 | H41 | 109.4° | 110.7° |
| H43 | C26 | H44 | 109.5° | 109.5° |
| H43 | C26 | H45 | 109.5° | 109.5° |
| H44 | C26 | H45 | 109.4° | 109.5° |
| H46 | C27 | H48 | 109.5° | 109.5° |
| H46 | C27 | H47 | 109.4° | 109.5° |
| H48 | C27 | H47 | 109.5° | 109.5° |
| H32 | N13 | H33 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C27 | N7 | C4 | C3 | 3.7° | 0.0° |
| C27 | N7 | C4 | C8 | 178.6° | 179.9° |
| C27 | N7 | C4 | C5 | 177.3° | 179.8° |
| C27 | N7 | C8 | C9 | 179.5° | 179.8° |
| N7 | C27 | H46 | H48 | 120.0° | 120.0° |
| N7 | C27 | H46 | H47 | 120.0° | 120.0° |
| N7 | C27 | H48 | H47 | 120.0° | 120.0° |
| C27 | N7 | C8 | H30 | 0.5° | 0.0° |
| N2 | C3 | C4 | H28 | 180.0° | 180.0° |
| N2 | C3 | C4 | N7 | 179.7° | 180.0° |
| N2 | C3 | C4 | C5 | 1.4° | 0.3° |
| C3 | N2 | C1 | N10 | 177.2° | 180.0° |
| C3 | N2 | C1 | C6 | 0.7° | 0.2° |
| C4 | C3 | N2 | C1 | 2.7° | 0.1° |
| C3 | C4 | N7 | C5 | 179.1° | 179.8° |
| C3 | C4 | N7 | C8 | 177.7° | 179.9° |
| C3 | C4 | C5 | C6 | 1.9° | 0.3° |
| C3 | C4 | C5 | C9 | 176.2° | 180.0° |
| N2 | C1 | N10 | C6 | 177.9° | 179.8° |
| N2 | C1 | N10 | C12 | 176.1° | 4.9° |
| N2 | C1 | C6 | C5 | 2.6° | 0.2° |
| C1 | N2 | C3 | H28 | 177.3° | 180.0° |
| N2 | C1 | C6 | H29 | 177.4° | 179.8° |
| N2 | C1 | N10 | H31 | 3.9° | 175.1° |
| C4 | N7 | C8 | C9 | 0.9° | 0.3° |
| N7 | C4 | C5 | C6 | 177.3° | 179.9° |
| N7 | C4 | C5 | C9 | 3.0° | 0.2° |
| C4 | N7 | C27 | H46 | 180.0° | 90.0° |
| C4 | N7 | C27 | H48 | 60.0° | 150.0° |
| C4 | N7 | C27 | H47 | 60.0° | 30.0° |
| N7 | C4 | C3 | H28 | 0.3° | 0.0° |
| C4 | N7 | C8 | H30 | 179.1° | 179.9° |
| C8 | N7 | C4 | C5 | 1.4° | 0.3° |
| N7 | C8 | C9 | H30 | 180.0° | 179.8° |
| N7 | C8 | C9 | C5 | 2.7° | 0.2° |
| N7 | C8 | C9 | C11 | 175.0° | 179.8° |
| C8 | N7 | C27 | H46 | 1.5° | 90.1° |
| C8 | N7 | C27 | H48 | 121.6° | 29.9° |
| C8 | N7 | C27 | H47 | 118.4° | 149.9° |
| C4 | C5 | C6 | C1 | 3.7° | 0.0° |
| C4 | C5 | C9 | C8 | 3.5° | 0.0° |
| C4 | C5 | C6 | C9 | 172.3° | 179.6° |
| C4 | C5 | C9 | C11 | 173.9° | 180.0° |
| C5 | C4 | C3 | H28 | 178.6° | 179.7° |
| C4 | C5 | C6 | H29 | 176.3° | 180.0° |
| C1 | N10 | C12 | H31 | 180.0° | 180.0° |
| N10 | C1 | C6 | C5 | 179.7° | 180.0° |
| C1 | N10 | C12 | N13 | 179.5° | 174.8° |
| C1 | N10 | C12 | O14 | 10.1° | 5.2° |
| N10 | C1 | C6 | H29 | 0.3° | 0.0° |
| C6 | C1 | N10 | C12 | 5.9° | 174.8° |
| C1 | C6 | C5 | H29 | 180.0° | 180.0° |
| C1 | C6 | C5 | C9 | 176.1° | 179.6° |
| C6 | C1 | N10 | H31 | 174.0° | 5.2° |
| N10 | C12 | N13 | O14 | 170.4° | 180.0° |
| N10 | C12 | N13 | H32 | 170.4° | 180.0° |
| N10 | C12 | N13 | H33 | 9.6° | 0.0° |
| C8 | C9 | C5 | C6 | 176.5° | 179.7° |
| C8 | C9 | C5 | C11 | 177.4° | 179.9° |
| C8 | C9 | C11 | C19 | 2.4° | 5.0° |
| C8 | C9 | C11 | N15 | 178.9° | 174.8° |
| C6 | C5 | C9 | C11 | 0.9° | 0.4° |
| C5 | C9 | C11 | C19 | 179.5° | 175.0° |
| C5 | C9 | C11 | N15 | 1.8° | 5.3° |
| C9 | C5 | C6 | H29 | 3.9° | 0.4° |
| C5 | C9 | C8 | H30 | 177.3° | 180.0° |
| N13 | C12 | N10 | H31 | 0.5° | 5.2° |
| C12 | N13 | H32 | H33 | 180.0° | 180.0° |
| O14 | C12 | N10 | H31 | 169.9° | 174.8° |
| O14 | C12 | N13 | H32 | 0.0° | 0.0° |
| O14 | C12 | N13 | H33 | 180.0° | 180.0° |
| C9 | C11 | C19 | N15 | 178.6° | 179.7° |
| C9 | C11 | C19 | C18 | 177.3° | 179.7° |
| C9 | C11 | N15 | C16 | 177.4° | 179.7° |
| C9 | C11 | C19 | H36 | 2.7° | 0.3° |
| C11 | C9 | C8 | H30 | 5.0° | 0.0° |
| C11 | C19 | C18 | H36 | 180.0° | 180.0° |
| C19 | C11 | N15 | C16 | 1.3° | 0.0° |
| C11 | C19 | C18 | C17 | 0.4° | 0.0° |
| C11 | C19 | C18 | H35 | 179.6° | 179.9° |
| N15 | C11 | C19 | C18 | 1.3° | 0.0° |
| C11 | N15 | C16 | C17 | 0.4° | 0.0° |
| C11 | N15 | C16 | C20 | 179.0° | 180.0° |
| N15 | C11 | C19 | H36 | 178.6° | 180.0° |
| C19 | C18 | C17 | H35 | 180.0° | 179.9° |
| C19 | C18 | C17 | C16 | 0.5° | 0.1° |
| C19 | C18 | C17 | H34 | 179.5° | 180.0° |
| N15 | C16 | C17 | C18 | 0.5° | 0.1° |
| N15 | C16 | C20 | C24 | 33.4° | 115.5° |
| N15 | C16 | C17 | C20 | 179.4° | 179.9° |
| N15 | C16 | C20 | O25 | 94.8° | 120.9° |
| N15 | C16 | C20 | C21 | 147.0° | 2.7° |
| N15 | C16 | C17 | H34 | 179.5° | 180.0° |
| C18 | C17 | C16 | H34 | 180.0° | 179.9° |
| C18 | C17 | C16 | C20 | 179.9° | 180.0° |
| C17 | C18 | C19 | H36 | 179.6° | 180.0° |
| C20 | C24 | O23 | H42 | 119.6° | 118.5° |
| C20 | C24 | O23 | H41 | 119.6° | 118.4° |
| C24 | C20 | C16 | C17 | 147.2° | 64.6° |
| C24 | C20 | C16 | O25 | 128.2° | 123.6° |
| C24 | C20 | C16 | C21 | 113.6° | 112.8° |
| C24 | C20 | O25 | C26 | 75.4° | 178.6° |
| C24 | C20 | O25 | C21 | 107.3° | 112.7° |
| C20 | C24 | O23 | C22 | 16.1° | 40.0° |
| C24 | C20 | C21 | C22 | 38.8° | 20.8° |
| C24 | C20 | C21 | H37 | 80.0° | 97.8° |
| C24 | C20 | C21 | H38 | 157.6° | 139.5° |
| C20 | C24 | H42 | H41 | 121.2° | 122.9° |
| O23 | C24 | C20 | C16 | 156.7° | 155.2° |
| O23 | C24 | C20 | O25 | 75.5° | 81.3° |
| O23 | C24 | C20 | C21 | 34.6° | 36.9° |
| C24 | O23 | C22 | C21 | 9.8° | 26.5° |
| C24 | O23 | C22 | H39 | 109.8° | 92.9° |
| C24 | O23 | C22 | H40 | 129.3° | 146.0° |
| O23 | C24 | H42 | H41 | 121.2° | 123.0° |
| C17 | C16 | C20 | O25 | 84.6° | 59.0° |
| C17 | C16 | C20 | C21 | 33.6° | 177.4° |
| C16 | C17 | C18 | H35 | 179.5° | 180.0° |
| C16 | C20 | O25 | C26 | 53.3° | 55.0° |
| C16 | C20 | O25 | C21 | 124.1° | 123.7° |
| C16 | C20 | C21 | C22 | 160.2° | 139.0° |
| C20 | C16 | C17 | H34 | 0.1° | 0.1° |
| C16 | C20 | C21 | H37 | 41.4° | 20.4° |
| C16 | C20 | C21 | H38 | 81.0° | 102.3° |
| C16 | C20 | C24 | H42 | 83.7° | 86.3° |
| C16 | C20 | C24 | H41 | 37.1° | 36.8° |
| C26 | O25 | C20 | C21 | 177.3° | 68.7° |
| O25 | C26 | H43 | H44 | 120.0° | 120.0° |
| O25 | C26 | H43 | H45 | 120.0° | 119.9° |
| O25 | C26 | H44 | H45 | 120.0° | 120.0° |
| O25 | C20 | C21 | C22 | 77.5° | 97.3° |
| O25 | C20 | C21 | H37 | 163.7° | 144.0° |
| O25 | C20 | C21 | H38 | 41.3° | 21.3° |
| O25 | C20 | C24 | H42 | 44.2° | 37.3° |
| O25 | C20 | C24 | H41 | 164.9° | 160.3° |
| C20 | O25 | C26 | H43 | 180.0° | 175.0° |
| C20 | O25 | C26 | H44 | 60.0° | 55.0° |
| C20 | O25 | C26 | H45 | 60.0° | 65.1° |
| C20 | C21 | C22 | O23 | 31.3° | 2.1° |
| C20 | C21 | C22 | H37 | 118.8° | 118.7° |
| C20 | C21 | C22 | H38 | 118.8° | 118.7° |
| C20 | C21 | H37 | H38 | 123.4° | 122.6° |
| C20 | C21 | C22 | H39 | 88.3° | 117.4° |
| C20 | C21 | C22 | H40 | 150.8° | 121.6° |
| C21 | C20 | C24 | H42 | 154.2° | 155.5° |
| C21 | C20 | C24 | H41 | 85.1° | 81.5° |
| O23 | C22 | C21 | H39 | 119.6° | 119.4° |
| O23 | C22 | C21 | H40 | 119.5° | 119.6° |
| O23 | C22 | C21 | H37 | 87.5° | 120.7° |
| O23 | C22 | C21 | H38 | 150.1° | 116.6° |
| O23 | C22 | H39 | H40 | 121.3° | 121.2° |
| C22 | O23 | C24 | H42 | 135.7° | 158.5° |
| C22 | O23 | C24 | H41 | 103.5° | 78.4° |
| C22 | C21 | H37 | H38 | 123.5° | 122.6° |
| C21 | C22 | H39 | H40 | 121.3° | 121.0° |
| H34 | C17 | C18 | H35 | 0.5° | 0.1° |
| H35 | C18 | C19 | H36 | 0.4° | 0.1° |
| H37 | C21 | C22 | H39 | 152.9° | 1.3° |
| H37 | C21 | C22 | H40 | 32.1° | 119.7° |
| H38 | C21 | C22 | H39 | 30.5° | 123.9° |
| H38 | C21 | C22 | H40 | 90.3° | 2.9° |
| H43 | C26 | H44 | H45 | 120.0° | 120.0° |
| H46 | C27 | H48 | H47 | 120.0° | 120.0° |
