JXI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.41Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.42Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | C7 | sing | 1.51Å | 1.43Å | |
| C7 | C8 | sing | 1.54Å | 1.42Å | |
| C8 | N9 | sing | 1.47Å | 1.39Å | |
| N9 | C10 | sing | 1.36Å | 1.43Å | |
| C7 | N11 | sing | 1.47Å | 1.38Å | |
| C10 | N11 | doub | 1.28Å | 1.36Å | |
| C10 | C12 | sing | 1.51Å | 1.46Å | |
| N9 | C13 | sing | 1.47Å | 1.43Å | |
| C12 | C14 | sing | 1.53Å | 1.46Å | |
| C14 | C15 | sing | 1.51Å | 1.49Å | |
| C15 | N16 | doub | 1.30Å | 1.31Å | |
| C15 | N17 | sing | 1.35Å | 1.44Å | |
| N17 | C18 | sing | 1.35Å | 1.41Å | |
| C18 | O19 | doub | 1.22Å | 1.24Å | |
| N16 | C20 | sing | 1.35Å | 1.36Å | |
| C18 | C21 | sing | 1.40Å | 1.42Å | |
| C20 | C21 | doub | 1.38Å | 1.42Å | |
| C21 | C22 | sing | 1.51Å | 1.39Å | |
| C22 | N23 | sing | 1.48Å | 1.33Å | |
| C20 | N24 | sing | 1.38Å | 1.34Å | |
| N23 | N24 | sing | 1.36Å | 1.35Å | |
| N24 | C25 | sing | 1.47Å | 1.43Å | |
| C2 | H26 | sing | 1.08Å | 1.08Å | |
| C3 | H27 | sing | 1.08Å | 1.08Å | |
| C4 | H28 | sing | 1.08Å | 1.08Å | |
| C5 | H29 | sing | 1.08Å | 1.08Å | |
| C6 | H30 | sing | 1.08Å | 1.08Å | |
| C7 | H1 | sing | 1.09Å | 1.10Å | |
| C8 | H31 | sing | 1.09Å | 1.10Å | |
| C8 | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H33 | sing | 1.09Å | 1.10Å | |
| C12 | H32 | sing | 1.09Å | 1.10Å | |
| C13 | H35 | sing | 1.09Å | 1.10Å | |
| C13 | H36 | sing | 1.09Å | 1.10Å | |
| C13 | H34 | sing | 1.09Å | 1.10Å | |
| C14 | H37 | sing | 1.09Å | 1.10Å | |
| C14 | H38 | sing | 1.09Å | 1.10Å | |
| N17 | H39 | sing | 0.97Å | 1.00Å | |
| C22 | H40 | sing | 1.09Å | 1.10Å | |
| C22 | H3 | sing | 1.09Å | 1.10Å | |
| N23 | H4 | sing | 1.01Å | 1.00Å | |
| C25 | H42 | sing | 1.09Å | 1.10Å | |
| C25 | H41 | sing | 1.09Å | 1.10Å | |
| C25 | H43 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 118.2° | 120.0° |
| C2 | C1 | C6 | 118.9° | 120.0° |
| C2 | C1 | C7 | 121.7° | 120.0° |
| C1 | C2 | H26 | 120.9° | 120.0° |
| C2 | C3 | C4 | 122.4° | 120.0° |
| C3 | C2 | H26 | 120.9° | 120.0° |
| C2 | C3 | H27 | 118.8° | 120.0° |
| C3 | C4 | C5 | 118.8° | 120.0° |
| C4 | C3 | H27 | 118.8° | 120.0° |
| C3 | C4 | H28 | 120.6° | 120.0° |
| C4 | C5 | C6 | 119.8° | 120.0° |
| C5 | C4 | H28 | 120.6° | 120.0° |
| C4 | C5 | H29 | 120.1° | 120.0° |
| C1 | C6 | C5 | 121.7° | 120.0° |
| C6 | C1 | C7 | 119.2° | 120.0° |
| C1 | C6 | H30 | 119.2° | 120.0° |
| C6 | C5 | H29 | 120.1° | 120.0° |
| C5 | C6 | H30 | 119.2° | 120.0° |
| C1 | C7 | C8 | 128.8° | 110.5° |
| C1 | C7 | N11 | 120.8° | 110.6° |
| C1 | C7 | H1 | 91.9° | 110.5° |
| C7 | C8 | N9 | 107.8° | 103.0° |
| C8 | C7 | N11 | 110.1° | 103.8° |
| C8 | C7 | H1 | 91.8° | 110.5° |
| C7 | C8 | H31 | 109.9° | 110.7° |
| C7 | C8 | H2 | 109.9° | 110.7° |
| C8 | N9 | C10 | 104.0° | 108.4° |
| C8 | N9 | C13 | 126.7° | 125.9° |
| N9 | C8 | H31 | 109.9° | 110.7° |
| N9 | C8 | H2 | 109.9° | 110.7° |
| N9 | C10 | N11 | 112.7° | 114.5° |
| N9 | C10 | C12 | 120.5° | 122.8° |
| C10 | N9 | C13 | 129.3° | 125.8° |
| C7 | N11 | C10 | 104.8° | 110.2° |
| N11 | C7 | H1 | 91.9° | 110.7° |
| N11 | C10 | C12 | 126.8° | 122.7° |
| C10 | C12 | C14 | 118.3° | 109.5° |
| C10 | C12 | H33 | 107.2° | 109.5° |
| C10 | C12 | H32 | 107.2° | 109.4° |
| N9 | C13 | H35 | 109.5° | 109.4° |
| N9 | C13 | H36 | 109.5° | 109.5° |
| N9 | C13 | H34 | 109.5° | 109.4° |
| C12 | C14 | C15 | 123.5° | 109.5° |
| C14 | C12 | H33 | 107.2° | 109.5° |
| C14 | C12 | H32 | 107.2° | 109.5° |
| C12 | C14 | H37 | 105.9° | 109.5° |
| C12 | C14 | H38 | 105.9° | 109.5° |
| C14 | C15 | N16 | 110.7° | 118.9° |
| C14 | C15 | N17 | 119.5° | 119.0° |
| C15 | C14 | H37 | 105.8° | 109.4° |
| C15 | C14 | H38 | 105.9° | 109.4° |
| N16 | C15 | N17 | 129.7° | 122.2° |
| C15 | N16 | C20 | 106.7° | 121.3° |
| C15 | N17 | C18 | 122.1° | 120.0° |
| C15 | N17 | H39 | 118.9° | 120.0° |
| N17 | C18 | O19 | 122.1° | 120.9° |
| N17 | C18 | C21 | 110.2° | 118.4° |
| C18 | N17 | H39 | 119.0° | 120.1° |
| O19 | C18 | C21 | 127.6° | 120.8° |
| N16 | C20 | C21 | 130.4° | 118.6° |
| N16 | C20 | N24 | 122.9° | 131.5° |
| C18 | C21 | C20 | 120.3° | 119.6° |
| C18 | C21 | C22 | 134.4° | 133.8° |
| C20 | C21 | C22 | 105.0° | 106.6° |
| C21 | C20 | N24 | 106.2° | 109.9° |
| C21 | C22 | N23 | 109.6° | 104.2° |
| C21 | C22 | H40 | 109.4° | 110.5° |
| C21 | C22 | H3 | 109.5° | 110.4° |
| C22 | N23 | N24 | 107.7° | 107.3° |
| N23 | C22 | H40 | 109.5° | 110.5° |
| N23 | C22 | H3 | 109.4° | 110.5° |
| C22 | N23 | H4 | 109.9° | 110.9° |
| C20 | N24 | N23 | 110.9° | 112.0° |
| C20 | N24 | C25 | 118.8° | 124.0° |
| N23 | N24 | C25 | 130.1° | 124.0° |
| N24 | N23 | H4 | 109.9° | 110.7° |
| N24 | C25 | H42 | 109.5° | 109.5° |
| N24 | C25 | H41 | 109.5° | 109.5° |
| N24 | C25 | H43 | 109.5° | 109.5° |
| H31 | C8 | H2 | 109.5° | 110.7° |
| H33 | C12 | H32 | 109.5° | 109.5° |
| H35 | C13 | H36 | 109.5° | 109.5° |
| H35 | C13 | H34 | 109.4° | 109.5° |
| H36 | C13 | H34 | 109.5° | 109.5° |
| H37 | C14 | H38 | 109.5° | 109.5° |
| H40 | C22 | H3 | 109.5° | 110.6° |
| H42 | C25 | H41 | 109.4° | 109.5° |
| H42 | C25 | H43 | 109.5° | 109.4° |
| H41 | C25 | H43 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H26 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.9° | 0.0° |
| C2 | C1 | C6 | C7 | 174.3° | 179.7° |
| C2 | C1 | C6 | C5 | 3.3° | 0.1° |
| C2 | C1 | C7 | C8 | 3.7° | 100.0° |
| C2 | C1 | C7 | N11 | 176.5° | 145.6° |
| C1 | C2 | C3 | H27 | 179.1° | 180.0° |
| C2 | C1 | C6 | H30 | 176.7° | 180.0° |
| C2 | C1 | C7 | H1 | 90.2° | 22.7° |
| C2 | C3 | C4 | H27 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 1.7° | 0.0° |
| C3 | C2 | C1 | C6 | 1.6° | 0.0° |
| C3 | C2 | C1 | C7 | 175.7° | 179.7° |
| C2 | C3 | C4 | H28 | 178.3° | 180.0° |
| C3 | C4 | C5 | H28 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.2° |
| C4 | C3 | C2 | H26 | 179.1° | 180.0° |
| C3 | C4 | C5 | H29 | 179.9° | 179.9° |
| C4 | C5 | C6 | C1 | 2.6° | 0.2° |
| C4 | C5 | C6 | H29 | 180.0° | 179.8° |
| C5 | C4 | C3 | H27 | 178.4° | 180.0° |
| C4 | C5 | C6 | H30 | 177.4° | 180.0° |
| C1 | C6 | C5 | H30 | 180.0° | 179.8° |
| C6 | C1 | C7 | C8 | 170.4° | 79.8° |
| C6 | C1 | C7 | N11 | 2.4° | 34.7° |
| C6 | C1 | C2 | H26 | 178.4° | 179.9° |
| C1 | C6 | C5 | H29 | 177.4° | 180.0° |
| C6 | C1 | C7 | H1 | 95.7° | 157.6° |
| C5 | C6 | C1 | C7 | 177.6° | 179.6° |
| C6 | C5 | C4 | H28 | 179.9° | 179.9° |
| C1 | C7 | C8 | N11 | 173.5° | 118.6° |
| C1 | C7 | C8 | H1 | 93.9° | 122.6° |
| C1 | C7 | C8 | N9 | 178.6° | 118.6° |
| C1 | C7 | N11 | H1 | 93.3° | 122.8° |
| C1 | C7 | N11 | C10 | 179.8° | 118.6° |
| C7 | C1 | C2 | H26 | 4.3° | 0.3° |
| C7 | C1 | C6 | H30 | 2.4° | 0.2° |
| C1 | C7 | C8 | H31 | 61.7° | 0.2° |
| C1 | C7 | C8 | H2 | 58.8° | 123.0° |
| C7 | C8 | N9 | H31 | 119.8° | 118.4° |
| C7 | C8 | N9 | H2 | 119.7° | 118.4° |
| C7 | C8 | N9 | C10 | 6.5° | 0.0° |
| C8 | C7 | N11 | H1 | 92.6° | 118.6° |
| C8 | C7 | N11 | C10 | 5.7° | 0.0° |
| C7 | C8 | N9 | C13 | 171.9° | 180.0° |
| C7 | C8 | H31 | H2 | 120.8° | 123.2° |
| C8 | N9 | C10 | C13 | 178.4° | 180.0° |
| N9 | C8 | C7 | N11 | 8.0° | 0.0° |
| C8 | N9 | C10 | N11 | 3.2° | 0.0° |
| C8 | N9 | C10 | C12 | 174.9° | 180.0° |
| N9 | C8 | C7 | H1 | 84.7° | 118.8° |
| N9 | C8 | H31 | H2 | 120.8° | 123.2° |
| C8 | N9 | C13 | H35 | 180.0° | 90.0° |
| C8 | N9 | C13 | H36 | 60.0° | 150.0° |
| C8 | N9 | C13 | H34 | 60.0° | 30.0° |
| N9 | C10 | N11 | C7 | 1.5° | 0.0° |
| N9 | C10 | N11 | C12 | 178.0° | 180.0° |
| N9 | C10 | C12 | C14 | 102.6° | 180.0° |
| C10 | N9 | C8 | H31 | 113.2° | 118.4° |
| C10 | N9 | C8 | H2 | 126.3° | 118.4° |
| N9 | C10 | C12 | H33 | 136.1° | 60.0° |
| N9 | C10 | C12 | H32 | 18.6° | 60.0° |
| C10 | N9 | C13 | H35 | 1.9° | 90.0° |
| C10 | N9 | C13 | H36 | 121.9° | 30.0° |
| C10 | N9 | C13 | H34 | 118.0° | 150.0° |
| C7 | N11 | C10 | C12 | 179.5° | 180.0° |
| N11 | C7 | C8 | H31 | 111.8° | 118.4° |
| N11 | C7 | C8 | H2 | 127.7° | 118.4° |
| N11 | C10 | N9 | C13 | 175.1° | 180.0° |
| N11 | C10 | C12 | C14 | 79.4° | 0.0° |
| C10 | N11 | C7 | H1 | 86.9° | 118.6° |
| N11 | C10 | C12 | H33 | 41.8° | 120.0° |
| N11 | C10 | C12 | H32 | 159.3° | 120.0° |
| C12 | C10 | N9 | C13 | 6.7° | 0.0° |
| C10 | C12 | C14 | H33 | 121.2° | 120.0° |
| C10 | C12 | C14 | H32 | 121.3° | 120.0° |
| C10 | C12 | C14 | C15 | 166.5° | 180.0° |
| C10 | C12 | H33 | H32 | 116.0° | 119.9° |
| C10 | C12 | C14 | H37 | 44.6° | 60.0° |
| C10 | C12 | C14 | H38 | 71.6° | 60.0° |
| C13 | N9 | C8 | H31 | 68.3° | 61.6° |
| C13 | N9 | C8 | H2 | 52.2° | 61.6° |
| N9 | C13 | H35 | H36 | 120.0° | 120.0° |
| N9 | C13 | H35 | H34 | 120.0° | 119.9° |
| N9 | C13 | H36 | H34 | 120.0° | 120.0° |
| C12 | C14 | C15 | H37 | 121.9° | 120.0° |
| C12 | C14 | C15 | H38 | 121.9° | 120.1° |
| C12 | C14 | C15 | N16 | 63.6° | 0.0° |
| C12 | C14 | C15 | N17 | 119.3° | 179.7° |
| C14 | C12 | H33 | H32 | 116.0° | 120.1° |
| C12 | C14 | H37 | H38 | 113.7° | 120.1° |
| C14 | C15 | N16 | N17 | 176.6° | 179.7° |
| C14 | C15 | N17 | C18 | 172.2° | 180.0° |
| C14 | C15 | N16 | C20 | 177.9° | 180.0° |
| C15 | C14 | C12 | H33 | 72.3° | 60.0° |
| C15 | C14 | C12 | H32 | 45.2° | 60.0° |
| C15 | C14 | H37 | H38 | 113.7° | 119.9° |
| C14 | C15 | N17 | H39 | 7.8° | 0.1° |
| N16 | C15 | N17 | C18 | 4.1° | 0.2° |
| C15 | N16 | C20 | C21 | 8.2° | 0.0° |
| C15 | N16 | C20 | N24 | 178.8° | 179.9° |
| N16 | C15 | C14 | H37 | 174.4° | 120.0° |
| N16 | C15 | C14 | H38 | 58.3° | 120.0° |
| N16 | C15 | N17 | H39 | 175.8° | 179.7° |
| C15 | N17 | C18 | H39 | 180.0° | 179.9° |
| C15 | N17 | C18 | O19 | 174.9° | 180.0° |
| N17 | C15 | N16 | C20 | 1.3° | 0.3° |
| C15 | N17 | C18 | C21 | 3.0° | 0.1° |
| N17 | C15 | C14 | H37 | 2.6° | 59.8° |
| N17 | C15 | C14 | H38 | 118.7° | 60.2° |
| N17 | C18 | O19 | C21 | 177.4° | 179.9° |
| N17 | C18 | C21 | C20 | 2.7° | 0.3° |
| N17 | C18 | C21 | C22 | 169.6° | 180.0° |
| O19 | C18 | C21 | C20 | 179.6° | 179.8° |
| O19 | C18 | C21 | C22 | 8.1° | 0.1° |
| O19 | C18 | N17 | H39 | 5.2° | 0.1° |
| N16 | C20 | C21 | C18 | 9.7° | 0.3° |
| N16 | C20 | C21 | N24 | 171.7° | 179.9° |
| N16 | C20 | C21 | C22 | 164.7° | 179.9° |
| N16 | C20 | N24 | N23 | 163.9° | 179.6° |
| N16 | C20 | N24 | C25 | 12.7° | 0.1° |
| C18 | C21 | C20 | C22 | 174.3° | 179.8° |
| C18 | C21 | C22 | N23 | 176.4° | 180.0° |
| C18 | C21 | C20 | N24 | 178.6° | 179.8° |
| C21 | C18 | N17 | H39 | 177.0° | 180.0° |
| C18 | C21 | C22 | H40 | 63.6° | 61.3° |
| C18 | C21 | C22 | H3 | 56.3° | 61.4° |
| C20 | C21 | C22 | N23 | 3.2° | 0.3° |
| C21 | C20 | N24 | N23 | 8.6° | 0.3° |
| C21 | C20 | N24 | C25 | 174.8° | 180.0° |
| C20 | C21 | C22 | H40 | 123.2° | 118.4° |
| C20 | C21 | C22 | H3 | 116.8° | 118.9° |
| C21 | C22 | N23 | H40 | 120.0° | 118.7° |
| C21 | C22 | N23 | H3 | 120.0° | 118.6° |
| C22 | C21 | C20 | N24 | 7.1° | 0.0° |
| C21 | C22 | N23 | N24 | 1.9° | 0.5° |
| C21 | C22 | H40 | H3 | 120.0° | 122.6° |
| C21 | C22 | N23 | H4 | 121.6° | 121.5° |
| C22 | N23 | N24 | C20 | 6.8° | 0.5° |
| C22 | N23 | N24 | H4 | 119.7° | 121.2° |
| C22 | N23 | N24 | C25 | 177.1° | 179.8° |
| N23 | C22 | H40 | H3 | 119.9° | 122.6° |
| C20 | N24 | N23 | C25 | 176.1° | 179.7° |
| C20 | N24 | N23 | H4 | 126.5° | 121.7° |
| C20 | N24 | C25 | H42 | 180.0° | 89.9° |
| C20 | N24 | C25 | H41 | 60.0° | 150.0° |
| C20 | N24 | C25 | H43 | 60.0° | 30.0° |
| N24 | N23 | C22 | H40 | 118.1° | 118.2° |
| N24 | N23 | C22 | H3 | 121.9° | 119.1° |
| N23 | N24 | C25 | H42 | 4.1° | 90.4° |
| N23 | N24 | C25 | H41 | 115.8° | 29.6° |
| N23 | N24 | C25 | H43 | 124.2° | 149.6° |
| C25 | N24 | N23 | H4 | 57.4° | 58.6° |
| N24 | C25 | H42 | H41 | 120.0° | 120.0° |
| N24 | C25 | H42 | H43 | 120.0° | 120.0° |
| N24 | C25 | H41 | H43 | 120.0° | 120.0° |
| H26 | C2 | C3 | H27 | 0.9° | 0.0° |
| H27 | C3 | C4 | H28 | 1.7° | 0.0° |
| H28 | C4 | C5 | H29 | 0.1° | 0.1° |
| H29 | C5 | C6 | H30 | 2.6° | 0.2° |
| H1 | C7 | C8 | H31 | 155.5° | 122.9° |
| H1 | C7 | C8 | H2 | 35.0° | 0.4° |
| H33 | C12 | C14 | H37 | 165.8° | 180.0° |
| H33 | C12 | C14 | H38 | 49.6° | 60.0° |
| H32 | C12 | C14 | H37 | 76.7° | 60.0° |
| H32 | C12 | C14 | H38 | 167.1° | 180.0° |
| H35 | C13 | H36 | H34 | 120.0° | 120.1° |
| H40 | C22 | N23 | H4 | 1.6° | 2.8° |
| H3 | C22 | N23 | H4 | 118.3° | 119.9° |
| H42 | C25 | H41 | H43 | 120.0° | 120.0° |
