IIX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N2 | sing | 1.35Å | 1.35Å | |
| C1 | O3 | doub | 1.21Å | 1.23Å | |
| C1 | C5 | sing | 1.48Å | 1.50Å | |
| N2 | C26 | sing | 1.48Å | 1.49Å | |
| N2 | C25 | sing | 1.48Å | 1.48Å | |
| C4 | C6 | sing | 1.47Å | 1.48Å | |
| C4 | C5 | doub | 1.39Å | 1.42Å | Aromatic |
| C4 | N9 | sing | 1.36Å | 1.37Å | Aromatic |
| C5 | C14 | sing | 1.41Å | 1.40Å | Aromatic |
| C6 | N13 | sing | 1.35Å | 1.33Å | |
| C6 | O17 | doub | 1.22Å | 1.21Å | |
| C7 | C8 | sing | 1.40Å | 1.39Å | Aromatic |
| C7 | C12 | doub | 1.37Å | 1.44Å | Aromatic |
| C8 | N13 | sing | 1.40Å | 1.41Å | |
| C8 | N15 | doub | 1.31Å | 1.37Å | Aromatic |
| N9 | N10 | sing | 1.40Å | 1.38Å | Aromatic |
| N9 | C19 | sing | 1.47Å | 1.47Å | |
| N10 | C14 | doub | 1.31Å | 1.30Å | Aromatic |
| N11 | C12 | sing | 1.36Å | 1.30Å | Aromatic |
| N11 | N15 | sing | 1.40Å | 1.41Å | Aromatic |
| C12 | C16 | sing | 1.48Å | 1.49Å | |
| C16 | C21 | doub | 1.39Å | 1.42Å | Aromatic |
| C16 | N18 | sing | 1.33Å | 1.34Å | Aromatic |
| N18 | C20 | doub | 1.32Å | 1.33Å | Aromatic |
| C20 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C23 | sing | 1.38Å | 1.40Å | Aromatic |
| C22 | C23 | doub | 1.39Å | 1.41Å | Aromatic |
| C24 | C25 | sing | 1.54Å | 1.55Å | |
| C24 | C26 | sing | 1.54Å | 1.54Å | |
| C19 | H1 | sing | 1.09Å | 1.10Å | |
| C19 | H2 | sing | 1.09Å | 1.10Å | |
| C19 | H3 | sing | 1.09Å | 1.10Å | |
| C20 | H4 | sing | 1.08Å | 1.08Å | |
| C21 | H5 | sing | 1.08Å | 1.08Å | |
| C22 | H6 | sing | 1.08Å | 1.08Å | |
| C23 | H7 | sing | 1.08Å | 1.08Å | |
| C24 | H8 | sing | 1.09Å | 1.10Å | |
| C24 | H9 | sing | 1.09Å | 1.10Å | |
| C25 | H10 | sing | 1.09Å | 1.10Å | |
| C25 | H11 | sing | 1.09Å | 1.10Å | |
| C26 | H12 | sing | 1.09Å | 1.10Å | |
| C26 | H13 | sing | 1.09Å | 1.10Å | |
| C7 | H14 | sing | 1.08Å | 1.08Å | |
| N11 | H15 | sing | 0.97Å | 1.00Å | |
| N13 | H16 | sing | 0.97Å | 1.00Å | |
| C14 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C1 | O3 | 117.5° | 120.0° |
| N2 | C1 | C5 | 120.1° | 120.0° |
| C1 | N2 | C26 | 133.3° | 134.5° |
| C1 | N2 | C25 | 135.5° | 134.5° |
| O3 | C1 | C5 | 122.4° | 120.0° |
| C1 | C5 | C4 | 131.8° | 126.4° |
| C1 | C5 | C14 | 122.6° | 126.4° |
| C26 | N2 | C25 | 91.2° | 91.0° |
| N2 | C26 | C24 | 85.6° | 86.1° |
| N2 | C26 | H12 | 115.1° | 113.8° |
| N2 | C26 | H13 | 115.1° | 113.9° |
| N2 | C25 | C24 | 85.4° | 86.1° |
| N2 | C25 | H10 | 115.1° | 113.8° |
| N2 | C25 | H11 | 115.1° | 113.9° |
| C6 | C4 | C5 | 129.5° | 126.5° |
| C6 | C4 | N9 | 123.3° | 126.5° |
| C4 | C6 | N13 | 120.1° | 120.0° |
| C4 | C6 | O17 | 121.0° | 120.0° |
| C5 | C4 | N9 | 107.2° | 107.0° |
| C4 | C5 | C14 | 105.6° | 107.2° |
| C4 | N9 | N10 | 107.5° | 108.2° |
| C4 | N9 | C19 | 127.0° | 126.0° |
| C5 | C14 | N10 | 109.4° | 108.5° |
| C5 | C14 | H17 | 125.3° | 125.7° |
| N13 | C6 | O17 | 118.9° | 120.0° |
| C6 | N13 | C8 | 124.9° | 120.0° |
| C6 | N13 | H16 | 117.5° | 120.0° |
| C8 | C7 | C12 | 106.2° | 107.8° |
| C7 | C8 | N13 | 132.6° | 125.8° |
| C7 | C8 | N15 | 107.4° | 108.4° |
| C8 | C7 | H14 | 126.9° | 126.0° |
| C7 | C12 | N11 | 109.4° | 107.4° |
| C7 | C12 | C16 | 131.6° | 126.3° |
| C12 | C7 | H14 | 126.9° | 126.1° |
| N13 | C8 | N15 | 120.0° | 125.7° |
| C8 | N13 | H16 | 117.6° | 120.0° |
| C8 | N15 | N11 | 108.6° | 108.4° |
| N10 | N9 | C19 | 125.5° | 125.9° |
| N9 | N10 | C14 | 110.3° | 109.2° |
| N9 | C19 | H1 | 109.5° | 109.4° |
| N9 | C19 | H2 | 109.5° | 109.5° |
| N9 | C19 | H3 | 109.5° | 109.4° |
| N10 | C14 | H17 | 125.3° | 125.8° |
| C12 | N11 | N15 | 108.3° | 107.9° |
| N11 | C12 | C16 | 118.8° | 126.3° |
| C12 | N11 | H15 | 125.8° | 126.0° |
| N15 | N11 | H15 | 125.8° | 126.1° |
| C12 | C16 | C21 | 118.0° | 119.7° |
| C12 | C16 | N18 | 120.6° | 119.7° |
| C21 | C16 | N18 | 121.3° | 120.5° |
| C16 | C21 | C23 | 118.7° | 119.0° |
| C16 | C21 | H5 | 120.6° | 120.5° |
| C16 | N18 | C20 | 121.1° | 121.6° |
| N18 | C20 | C22 | 120.9° | 120.9° |
| N18 | C20 | H4 | 119.5° | 119.6° |
| C20 | C22 | C23 | 120.1° | 119.4° |
| C22 | C20 | H4 | 119.6° | 119.5° |
| C20 | C22 | H6 | 119.9° | 120.3° |
| C21 | C23 | C22 | 117.8° | 118.5° |
| C23 | C21 | H5 | 120.6° | 120.5° |
| C21 | C23 | H7 | 121.1° | 120.7° |
| C23 | C22 | H6 | 120.0° | 120.3° |
| C22 | C23 | H7 | 121.1° | 120.8° |
| C25 | C24 | C26 | 86.5° | 86.3° |
| C25 | C24 | H8 | 114.9° | 113.7° |
| C25 | C24 | H9 | 114.9° | 113.8° |
| C24 | C25 | H10 | 115.1° | 113.7° |
| C24 | C25 | H11 | 115.1° | 113.8° |
| C26 | C24 | H8 | 114.9° | 113.7° |
| C26 | C24 | H9 | 114.9° | 113.7° |
| C24 | C26 | H12 | 115.0° | 113.8° |
| C24 | C26 | H13 | 115.1° | 113.8° |
| H1 | C19 | H2 | 109.4° | 109.5° |
| H1 | C19 | H3 | 109.5° | 109.5° |
| H2 | C19 | H3 | 109.5° | 109.5° |
| H8 | C24 | H9 | 109.5° | 113.1° |
| H10 | C25 | H11 | 109.5° | 112.9° |
| H12 | C26 | H13 | 109.5° | 113.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C1 | O3 | C5 | 178.9° | 180.0° |
| C1 | N2 | C26 | C25 | 177.4° | 180.0° |
| N2 | C1 | C5 | C4 | 147.9° | 180.0° |
| N2 | C1 | C5 | C14 | 32.7° | 0.0° |
| C1 | N2 | C25 | C24 | 151.7° | 155.3° |
| C1 | N2 | C26 | C24 | 151.6° | 155.3° |
| C1 | N2 | C25 | H10 | 36.1° | 41.0° |
| C1 | N2 | C25 | H11 | 92.7° | 90.3° |
| C1 | N2 | C26 | H12 | 92.7° | 90.4° |
| C1 | N2 | C26 | H13 | 35.9° | 41.0° |
| O3 | C1 | N2 | C26 | 2.2° | 0.0° |
| O3 | C1 | N2 | C25 | 178.5° | 180.0° |
| O3 | C1 | C5 | C4 | 33.3° | 0.0° |
| O3 | C1 | C5 | C14 | 146.1° | 180.0° |
| C5 | C1 | N2 | C26 | 178.9° | 180.0° |
| C5 | C1 | N2 | C25 | 2.6° | 0.0° |
| C1 | C5 | C4 | C6 | 0.1° | 0.0° |
| C1 | C5 | C4 | C14 | 179.5° | 180.0° |
| C1 | C5 | C4 | N9 | 179.0° | 179.7° |
| C1 | C5 | C14 | N10 | 178.1° | 179.8° |
| C1 | C5 | C14 | H17 | 1.9° | 0.0° |
| C26 | N2 | C25 | C24 | 25.5° | 24.7° |
| N2 | C26 | C24 | H12 | 115.7° | 114.3° |
| N2 | C26 | C24 | H13 | 115.7° | 114.4° |
| N2 | C26 | C24 | H8 | 91.3° | 137.9° |
| N2 | C26 | C24 | H9 | 140.3° | 90.7° |
| C26 | N2 | C25 | H10 | 141.2° | 138.9° |
| C26 | N2 | C25 | H11 | 90.1° | 89.7° |
| N2 | C26 | H12 | H13 | 131.4° | 131.8° |
| N2 | C25 | C24 | H10 | 115.6° | 114.3° |
| N2 | C25 | C24 | H11 | 115.6° | 114.4° |
| N2 | C25 | C24 | H8 | 91.2° | 137.9° |
| N2 | C25 | C24 | H9 | 140.5° | 90.7° |
| N2 | C25 | H10 | H11 | 131.5° | 131.8° |
| C25 | N2 | C26 | H12 | 89.9° | 89.7° |
| C25 | N2 | C26 | H13 | 141.4° | 138.9° |
| C6 | C4 | C5 | N9 | 179.2° | 179.7° |
| C6 | C4 | C5 | C14 | 179.6° | 180.0° |
| C4 | C6 | N13 | O17 | 178.7° | 179.9° |
| C4 | C6 | N13 | C8 | 180.0° | 174.8° |
| C6 | C4 | N9 | N10 | 178.6° | 180.0° |
| C6 | C4 | N9 | C19 | 0.1° | 0.1° |
| C4 | C6 | N13 | H16 | 0.0° | 5.1° |
| C5 | C4 | C6 | N13 | 32.5° | 100.0° |
| C5 | C4 | C6 | O17 | 148.8° | 80.1° |
| C5 | C4 | N9 | N10 | 0.6° | 0.3° |
| C5 | C4 | N9 | C19 | 179.4° | 179.8° |
| C4 | C5 | C14 | N10 | 1.4° | 0.2° |
| C4 | C5 | C14 | H17 | 178.6° | 180.0° |
| N9 | C4 | C5 | C14 | 0.4° | 0.3° |
| N9 | C4 | C6 | N13 | 146.5° | 79.7° |
| N9 | C4 | C6 | O17 | 32.1° | 100.2° |
| C4 | N9 | N10 | C19 | 178.8° | 179.9° |
| C4 | N9 | N10 | C14 | 1.6° | 0.2° |
| C4 | N9 | C19 | H1 | 178.5° | 85.0° |
| C4 | N9 | C19 | H2 | 61.5° | 155.0° |
| C4 | N9 | C19 | H3 | 58.5° | 35.0° |
| C5 | C14 | N10 | N9 | 1.9° | 0.0° |
| C5 | C14 | N10 | H17 | 180.0° | 179.8° |
| C6 | N13 | C8 | C7 | 21.5° | 0.1° |
| C6 | N13 | C8 | H16 | 180.0° | 179.9° |
| C6 | N13 | C8 | N15 | 161.7° | 180.0° |
| O17 | C6 | N13 | C8 | 1.4° | 5.3° |
| O17 | C6 | N13 | H16 | 178.7° | 174.8° |
| C8 | C7 | C12 | H14 | 180.0° | 179.8° |
| C7 | C8 | N13 | N15 | 176.7° | 179.9° |
| C8 | C7 | C12 | N11 | 3.5° | 0.0° |
| C7 | C8 | N15 | N11 | 1.0° | 0.0° |
| C8 | C7 | C12 | C16 | 177.4° | 180.0° |
| C7 | C8 | N13 | H16 | 158.5° | 180.0° |
| C12 | C7 | C8 | N13 | 179.6° | 179.9° |
| C12 | C7 | C8 | N15 | 2.6° | 0.1° |
| C7 | C12 | N11 | C16 | 174.8° | 180.0° |
| C7 | C12 | N11 | N15 | 2.9° | 0.0° |
| C7 | C12 | C16 | C21 | 170.9° | 180.0° |
| C7 | C12 | C16 | N18 | 5.5° | 0.3° |
| C7 | C12 | N11 | H15 | 177.1° | 180.0° |
| N13 | C8 | N15 | N11 | 178.5° | 179.9° |
| N13 | C8 | C7 | H14 | 0.4° | 0.1° |
| C8 | N15 | N11 | C12 | 1.2° | 0.0° |
| N15 | C8 | C7 | H14 | 177.4° | 179.8° |
| C8 | N15 | N11 | H15 | 178.8° | 179.9° |
| N15 | C8 | N13 | H16 | 18.3° | 0.1° |
| N10 | N9 | C19 | H1 | 0.0° | 95.1° |
| N10 | N9 | C19 | H2 | 120.0° | 25.0° |
| N10 | N9 | C19 | H3 | 120.0° | 145.0° |
| N9 | N10 | C14 | H17 | 178.1° | 179.8° |
| C19 | N9 | N10 | C14 | 179.6° | 179.9° |
| N9 | C19 | H1 | H2 | 120.0° | 120.1° |
| N9 | C19 | H1 | H3 | 120.0° | 119.9° |
| N9 | C19 | H2 | H3 | 120.0° | 119.9° |
| C12 | N11 | N15 | H15 | 180.0° | 180.0° |
| N11 | C12 | C16 | C21 | 2.6° | 0.0° |
| N11 | C12 | C16 | N18 | 179.0° | 179.8° |
| N11 | C12 | C7 | H14 | 176.5° | 179.8° |
| N15 | N11 | C12 | C16 | 177.7° | 180.0° |
| C12 | C16 | C21 | N18 | 176.3° | 179.7° |
| C12 | C16 | N18 | C20 | 177.3° | 179.7° |
| C12 | C16 | C21 | C23 | 177.7° | 179.7° |
| C12 | C16 | C21 | H5 | 2.3° | 0.3° |
| C16 | C12 | C7 | H14 | 2.6° | 0.2° |
| C16 | C12 | N11 | H15 | 2.3° | 0.1° |
| C21 | C16 | N18 | C20 | 1.1° | 0.0° |
| C16 | C21 | C23 | H5 | 180.0° | 180.0° |
| C16 | C21 | C23 | C22 | 0.8° | 0.1° |
| C16 | C21 | C23 | H7 | 179.2° | 180.0° |
| C16 | N18 | C20 | C22 | 0.3° | 0.0° |
| N18 | C16 | C21 | C23 | 1.3° | 0.0° |
| C16 | N18 | C20 | H4 | 179.7° | 179.9° |
| N18 | C16 | C21 | H5 | 178.7° | 180.0° |
| N18 | C20 | C22 | H4 | 180.0° | 179.9° |
| N18 | C20 | C22 | C23 | 0.2° | 0.0° |
| N18 | C20 | C22 | H6 | 179.8° | 180.0° |
| C20 | C22 | C23 | C21 | 0.1° | 0.1° |
| C20 | C22 | C23 | H6 | 180.0° | 180.0° |
| C20 | C22 | C23 | H7 | 179.9° | 180.0° |
| C21 | C23 | C22 | H7 | 180.0° | 179.9° |
| C21 | C23 | C22 | H6 | 179.9° | 180.0° |
| C23 | C22 | C20 | H4 | 179.8° | 180.0° |
| C22 | C23 | C21 | H5 | 179.2° | 180.0° |
| C25 | C24 | C26 | H8 | 115.9° | 114.3° |
| C25 | C24 | C26 | H9 | 115.8° | 114.4° |
| C25 | C24 | H8 | H9 | 131.0° | 131.8° |
| C24 | C25 | H10 | H11 | 131.5° | 131.7° |
| C25 | C24 | C26 | H12 | 91.2° | 90.7° |
| C25 | C24 | C26 | H13 | 140.2° | 138.0° |
| C26 | C24 | H8 | H9 | 131.0° | 131.6° |
| C26 | C24 | C25 | H10 | 140.2° | 137.9° |
| C26 | C24 | C25 | H11 | 91.0° | 90.8° |
| C24 | C26 | H12 | H13 | 131.4° | 131.7° |
| H1 | C19 | H2 | H3 | 120.0° | 120.0° |
| H4 | C20 | C22 | H6 | 0.2° | 0.1° |
| H5 | C21 | C23 | H7 | 0.8° | 0.1° |
| H6 | C22 | C23 | H7 | 0.1° | 0.1° |
| H8 | C24 | C25 | H10 | 24.4° | 107.8° |
| H8 | C24 | C25 | H11 | 153.1° | 23.5° |
| H8 | C24 | C26 | H12 | 153.0° | 23.6° |
| H8 | C24 | C26 | H13 | 24.3° | 107.7° |
| H9 | C24 | C25 | H10 | 103.9° | 23.6° |
| H9 | C24 | C25 | H11 | 24.8° | 154.9° |
| H9 | C24 | C26 | H12 | 24.7° | 155.0° |
| H9 | C24 | C26 | H13 | 104.0° | 23.7° |
