JXI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N23 | C22 | doub | 1.30Å | 1.33Å | Aromatic |
| N23 | N24 | sing | 1.40Å | 1.35Å | Aromatic |
| C22 | C21 | sing | 1.41Å | 1.39Å | Aromatic |
| C25 | N24 | sing | 1.47Å | 1.43Å | |
| N24 | C20 | sing | 1.36Å | 1.34Å | Aromatic |
| C21 | C20 | doub | 1.41Å | 1.42Å | Aromatic |
| C21 | C18 | sing | 1.46Å | 1.42Å | |
| C20 | N16 | sing | 1.34Å | 1.36Å | |
| O19 | C18 | doub | 1.22Å | 1.24Å | |
| C18 | N17 | sing | 1.35Å | 1.41Å | |
| N16 | C15 | doub | 1.32Å | 1.31Å | |
| N17 | C15 | sing | 1.37Å | 1.44Å | |
| C15 | C14 | sing | 1.46Å | 1.49Å | |
| C12 | C14 | doub | 1.35Å | 1.46Å | |
| C12 | C10 | sing | 1.47Å | 1.46Å | |
| C13 | N9 | sing | 1.47Å | 1.43Å | |
| C10 | N9 | sing | 1.37Å | 1.43Å | Aromatic |
| C10 | N11 | doub | 1.32Å | 1.36Å | Aromatic |
| N9 | C8 | sing | 1.36Å | 1.39Å | Aromatic |
| N11 | C7 | sing | 1.34Å | 1.38Å | Aromatic |
| C8 | C7 | doub | 1.36Å | 1.42Å | Aromatic |
| C7 | C1 | sing | 1.48Å | 1.43Å | |
| C1 | C6 | doub | 1.39Å | 1.42Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.41Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| N17 | H12 | sing | 0.97Å | 1.00Å | |
| C22 | H13 | sing | 1.08Å | 1.08Å | |
| C25 | H14 | sing | 1.09Å | 1.10Å | |
| C25 | H15 | sing | 1.09Å | 1.10Å | |
| C25 | H16 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C22 | N23 | N24 | 107.7° | 109.6° |
| N23 | C22 | C21 | 109.6° | 108.4° |
| N23 | C22 | H13 | 125.2° | 125.8° |
| N23 | N24 | C25 | 130.1° | 125.9° |
| N23 | N24 | C20 | 110.9° | 108.3° |
| C22 | C21 | C20 | 105.0° | 107.3° |
| C22 | C21 | C18 | 134.4° | 134.4° |
| C21 | C22 | H13 | 125.2° | 125.8° |
| C25 | N24 | C20 | 118.8° | 125.8° |
| N24 | C25 | H14 | 109.5° | 109.5° |
| N24 | C25 | H15 | 109.5° | 109.5° |
| N24 | C25 | H16 | 109.5° | 109.5° |
| N24 | C20 | C21 | 106.2° | 106.5° |
| N24 | C20 | N16 | 122.9° | 134.0° |
| C20 | C21 | C18 | 120.3° | 118.3° |
| C21 | C20 | N16 | 130.4° | 119.5° |
| C21 | C18 | O19 | 127.6° | 121.1° |
| C21 | C18 | N17 | 110.2° | 117.7° |
| C20 | N16 | C15 | 106.7° | 121.8° |
| O19 | C18 | N17 | 122.1° | 121.2° |
| C18 | N17 | C15 | 122.1° | 120.1° |
| C18 | N17 | H12 | 119.0° | 120.0° |
| N16 | C15 | N17 | 129.7° | 122.6° |
| N16 | C15 | C14 | 110.7° | 118.7° |
| N17 | C15 | C14 | 119.5° | 118.7° |
| C15 | N17 | H12 | 118.9° | 119.9° |
| C15 | C14 | C12 | 123.5° | 120.0° |
| C15 | C14 | H11 | 118.3° | 120.0° |
| C14 | C12 | C10 | 118.3° | 120.0° |
| C14 | C12 | H7 | 120.8° | 120.0° |
| C12 | C14 | H11 | 118.2° | 120.1° |
| C12 | C10 | N9 | 120.5° | 125.7° |
| C12 | C10 | N11 | 126.8° | 125.8° |
| C10 | C12 | H7 | 120.9° | 120.0° |
| C13 | N9 | C10 | 129.3° | 126.4° |
| C13 | N9 | C8 | 126.7° | 126.4° |
| N9 | C13 | H8 | 109.5° | 109.5° |
| N9 | C13 | H9 | 109.5° | 109.4° |
| N9 | C13 | H10 | 109.5° | 109.4° |
| N9 | C10 | N11 | 112.7° | 108.5° |
| C10 | N9 | C8 | 104.0° | 107.2° |
| C10 | N11 | C7 | 104.8° | 109.2° |
| N9 | C8 | C7 | 107.8° | 107.0° |
| N9 | C8 | H6 | 126.1° | 126.5° |
| N11 | C7 | C8 | 110.1° | 108.1° |
| N11 | C7 | C1 | 120.8° | 125.9° |
| C8 | C7 | C1 | 128.8° | 125.9° |
| C7 | C8 | H6 | 126.1° | 126.5° |
| C7 | C1 | C6 | 119.2° | 120.1° |
| C7 | C1 | C2 | 121.7° | 120.1° |
| C6 | C1 | C2 | 118.9° | 119.8° |
| C1 | C6 | C5 | 121.7° | 119.9° |
| C1 | C6 | H5 | 119.2° | 120.1° |
| C1 | C2 | C3 | 118.2° | 119.9° |
| C1 | C2 | H1 | 120.9° | 120.1° |
| C6 | C5 | C4 | 119.8° | 120.2° |
| C6 | C5 | H4 | 120.1° | 119.9° |
| C5 | C6 | H5 | 119.2° | 120.1° |
| C2 | C3 | C4 | 122.4° | 120.1° |
| C3 | C2 | H1 | 120.9° | 120.0° |
| C2 | C3 | H2 | 118.8° | 120.0° |
| C5 | C4 | C3 | 118.8° | 120.3° |
| C5 | C4 | H3 | 120.6° | 119.9° |
| C4 | C5 | H4 | 120.1° | 119.9° |
| C4 | C3 | H2 | 118.8° | 120.0° |
| C3 | C4 | H3 | 120.6° | 119.8° |
| H8 | C13 | H9 | 109.5° | 109.5° |
| H8 | C13 | H10 | 109.5° | 109.5° |
| H9 | C13 | H10 | 109.5° | 109.5° |
| H14 | C25 | H15 | 109.5° | 109.4° |
| H14 | C25 | H16 | 109.5° | 109.5° |
| H15 | C25 | H16 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N23 | C22 | C21 | H13 | 180.0° | 180.0° |
| C22 | N23 | N24 | C25 | 177.1° | 180.0° |
| C22 | N23 | N24 | C20 | 6.8° | 0.0° |
| N23 | C22 | C21 | C20 | 3.2° | 0.0° |
| N23 | C22 | C21 | C18 | 176.4° | 179.7° |
| N24 | N23 | C22 | C21 | 1.9° | 0.0° |
| N23 | N24 | C25 | C20 | 175.8° | 179.9° |
| N23 | N24 | C20 | C21 | 8.6° | 0.0° |
| N23 | N24 | C20 | N16 | 163.9° | 180.0° |
| N24 | N23 | C22 | H13 | 178.1° | 180.0° |
| N23 | N24 | C25 | H14 | 0.0° | 89.9° |
| N23 | N24 | C25 | H15 | 120.0° | 150.0° |
| N23 | N24 | C25 | H16 | 120.0° | 30.1° |
| C22 | C21 | C20 | N24 | 7.1° | 0.0° |
| C22 | C21 | C20 | C18 | 174.3° | 179.7° |
| C22 | C21 | C20 | N16 | 164.7° | 180.0° |
| C22 | C21 | C18 | O19 | 8.1° | 0.1° |
| C22 | C21 | C18 | N17 | 169.6° | 179.9° |
| C25 | N24 | C20 | C21 | 174.8° | 180.0° |
| C25 | N24 | C20 | N16 | 12.7° | 0.0° |
| N24 | C25 | H14 | H15 | 120.0° | 120.0° |
| N24 | C25 | H14 | H16 | 120.0° | 120.0° |
| N24 | C25 | H15 | H16 | 120.0° | 120.0° |
| N24 | C20 | C21 | N16 | 171.7° | 180.0° |
| N24 | C20 | C21 | C18 | 178.6° | 179.8° |
| N24 | C20 | N16 | C15 | 178.8° | 180.0° |
| C20 | N24 | C25 | H14 | 175.9° | 90.0° |
| C20 | N24 | C25 | H15 | 55.9° | 30.0° |
| C20 | N24 | C25 | H16 | 64.1° | 150.0° |
| C20 | C21 | C18 | O19 | 179.6° | 179.7° |
| C20 | C21 | C18 | N17 | 2.7° | 0.3° |
| C21 | C20 | N16 | C15 | 8.2° | 0.0° |
| C20 | C21 | C22 | H13 | 176.8° | 180.0° |
| C18 | C21 | C20 | N16 | 9.7° | 0.3° |
| C21 | C18 | O19 | N17 | 177.4° | 180.0° |
| C21 | C18 | N17 | C15 | 3.0° | 0.0° |
| C21 | C18 | N17 | H12 | 177.0° | 179.9° |
| C18 | C21 | C22 | H13 | 3.6° | 0.3° |
| C20 | N16 | C15 | N17 | 1.3° | 0.2° |
| C20 | N16 | C15 | C14 | 177.9° | 180.0° |
| O19 | C18 | N17 | C15 | 174.9° | 180.0° |
| O19 | C18 | N17 | H12 | 5.2° | 0.1° |
| C18 | N17 | C15 | N16 | 4.1° | 0.2° |
| C18 | N17 | C15 | H12 | 180.0° | 179.9° |
| C18 | N17 | C15 | C14 | 172.2° | 180.0° |
| N16 | C15 | N17 | C14 | 176.4° | 179.8° |
| N16 | C15 | C14 | C12 | 63.6° | 0.0° |
| N16 | C15 | C14 | H11 | 116.3° | 180.0° |
| N16 | C15 | N17 | H12 | 175.8° | 179.7° |
| N17 | C15 | C14 | C12 | 119.3° | 179.8° |
| N17 | C15 | C14 | H11 | 60.7° | 0.2° |
| C15 | C14 | C12 | H11 | 180.0° | 180.0° |
| C15 | C14 | C12 | C10 | 166.5° | 180.0° |
| C15 | C14 | C12 | H7 | 13.5° | 0.0° |
| C14 | C15 | N17 | H12 | 7.8° | 0.0° |
| C14 | C12 | C10 | H7 | 180.0° | 180.0° |
| C14 | C12 | C10 | N9 | 102.6° | 180.0° |
| C14 | C12 | C10 | N11 | 79.4° | 0.3° |
| C12 | C10 | N9 | C13 | 6.7° | 0.0° |
| C12 | C10 | N9 | N11 | 178.2° | 179.8° |
| C12 | C10 | N9 | C8 | 174.9° | 180.0° |
| C12 | C10 | N11 | C7 | 179.5° | 179.9° |
| C10 | C12 | C14 | H11 | 13.6° | 0.0° |
| C13 | N9 | C10 | C8 | 178.4° | 180.0° |
| C13 | N9 | C10 | N11 | 175.1° | 179.7° |
| C13 | N9 | C8 | C7 | 171.9° | 180.0° |
| C13 | N9 | C8 | H6 | 8.1° | 0.0° |
| N9 | C13 | H8 | H9 | 120.0° | 120.0° |
| N9 | C13 | H8 | H10 | 120.0° | 120.0° |
| N9 | C13 | H9 | H10 | 120.0° | 119.9° |
| N9 | C10 | N11 | C7 | 1.5° | 0.4° |
| C10 | N9 | C8 | C7 | 6.5° | 0.0° |
| C10 | N9 | C8 | H6 | 173.5° | 180.0° |
| N9 | C10 | C12 | H7 | 77.4° | 0.0° |
| C10 | N9 | C13 | H8 | 180.0° | 89.9° |
| C10 | N9 | C13 | H9 | 60.0° | 30.1° |
| C10 | N9 | C13 | H10 | 60.0° | 150.0° |
| N11 | C10 | N9 | C8 | 3.2° | 0.2° |
| C10 | N11 | C7 | C8 | 5.7° | 0.4° |
| C10 | N11 | C7 | C1 | 179.8° | 179.9° |
| N11 | C10 | C12 | H7 | 100.6° | 179.7° |
| N9 | C8 | C7 | N11 | 8.0° | 0.3° |
| N9 | C8 | C7 | H6 | 180.0° | 180.0° |
| N9 | C8 | C7 | C1 | 178.6° | 180.0° |
| C8 | N9 | C13 | H8 | 2.0° | 90.0° |
| C8 | N9 | C13 | H9 | 118.0° | 150.0° |
| C8 | N9 | C13 | H10 | 122.0° | 30.0° |
| N11 | C7 | C8 | C1 | 173.5° | 179.7° |
| N11 | C7 | C1 | C6 | 2.4° | 0.3° |
| N11 | C7 | C1 | C2 | 176.5° | 180.0° |
| N11 | C7 | C8 | H6 | 172.0° | 179.8° |
| C8 | C7 | C1 | C6 | 170.4° | 180.0° |
| C8 | C7 | C1 | C2 | 3.7° | 0.3° |
| C7 | C1 | C6 | C2 | 174.3° | 179.7° |
| C7 | C1 | C6 | C5 | 177.6° | 179.8° |
| C7 | C1 | C2 | C3 | 175.7° | 179.7° |
| C7 | C1 | C2 | H1 | 4.3° | 0.3° |
| C7 | C1 | C6 | H5 | 2.4° | 0.3° |
| C1 | C7 | C8 | H6 | 1.4° | 0.0° |
| C1 | C6 | C5 | H5 | 180.0° | 180.0° |
| C6 | C1 | C2 | C3 | 1.6° | 0.0° |
| C1 | C6 | C5 | C4 | 2.6° | 0.0° |
| C6 | C1 | C2 | H1 | 178.4° | 180.0° |
| C1 | C6 | C5 | H4 | 177.4° | 180.0° |
| C2 | C1 | C6 | C5 | 3.3° | 0.0° |
| C1 | C2 | C3 | H1 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.9° | 0.0° |
| C1 | C2 | C3 | H2 | 179.1° | 180.0° |
| C2 | C1 | C6 | H5 | 176.7° | 180.0° |
| C6 | C5 | C4 | H4 | 180.0° | 179.9° |
| C6 | C5 | C4 | C3 | 0.1° | 0.0° |
| C6 | C5 | C4 | H3 | 179.9° | 180.0° |
| C2 | C3 | C4 | C5 | 1.7° | 0.0° |
| C2 | C3 | C4 | H2 | 180.0° | 179.9° |
| C2 | C3 | C4 | H3 | 178.3° | 179.9° |
| C5 | C4 | C3 | H3 | 180.0° | 180.0° |
| C5 | C4 | C3 | H2 | 178.4° | 180.0° |
| C4 | C5 | C6 | H5 | 177.4° | 180.0° |
| C4 | C3 | C2 | H1 | 179.1° | 179.9° |
| C3 | C4 | C5 | H4 | 179.9° | 179.9° |
| H1 | C2 | C3 | H2 | 0.9° | 0.0° |
| H2 | C3 | C4 | H3 | 1.7° | 0.0° |
| H3 | C4 | C5 | H4 | 0.1° | 0.1° |
| H4 | C5 | C6 | H5 | 2.6° | 0.1° |
| H7 | C12 | C14 | H11 | 166.4° | 180.0° |
| H8 | C13 | H9 | H10 | 120.0° | 120.1° |
| H14 | C25 | H15 | H16 | 120.0° | 120.0° |
