IWC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N2 | doub | 1.33Å | 1.38Å | Aromatic |
| C1 | N4 | sing | 1.39Å | 1.40Å | |
| C1 | C5 | sing | 1.40Å | 1.43Å | Aromatic |
| N2 | C3 | sing | 1.33Å | 1.37Å | Aromatic |
| C3 | N6 | doub | 1.33Å | 1.36Å | Aromatic |
| C3 | C7 | sing | 1.47Å | 1.48Å | |
| N4 | C13 | sing | 1.48Å | 1.44Å | |
| N4 | C14 | sing | 1.48Å | 1.47Å | |
| C5 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
| N6 | C8 | sing | 1.32Å | 1.37Å | Aromatic |
| C7 | C9 | doub | 1.34Å | 1.33Å | |
| C8 | C15 | sing | 1.51Å | 1.50Å | |
| C9 | C10 | sing | 1.47Å | 1.46Å | |
| C10 | C11 | doub | 1.41Å | 1.45Å | Aromatic |
| C10 | N16 | sing | 1.32Å | 1.32Å | Aromatic |
| C11 | C12 | sing | 1.36Å | 1.37Å | Aromatic |
| C12 | C19 | doub | 1.41Å | 1.42Å | Aromatic |
| C13 | C17 | sing | 1.54Å | 1.54Å | |
| C14 | C18 | sing | 1.55Å | 1.53Å | |
| N16 | C20 | doub | 1.33Å | 1.37Å | Aromatic |
| C17 | C18 | sing | 1.55Å | 1.54Å | |
| C19 | C20 | sing | 1.42Å | 1.42Å | Aromatic |
| C19 | C24 | sing | 1.40Å | 1.42Å | Aromatic |
| C20 | C23 | sing | 1.41Å | 1.43Å | Aromatic |
| C21 | C22 | sing | 1.39Å | 1.41Å | Aromatic |
| C21 | C23 | doub | 1.36Å | 1.36Å | Aromatic |
| C22 | C24 | doub | 1.36Å | 1.37Å | Aromatic |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C9 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C21 | H17 | sing | 1.08Å | 1.08Å | |
| C22 | H18 | sing | 1.08Å | 1.08Å | |
| C23 | H19 | sing | 1.08Å | 1.08Å | |
| C24 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C1 | N4 | 119.7° | 120.5° |
| N2 | C1 | C5 | 122.8° | 119.0° |
| C1 | N2 | C3 | 114.9° | 120.6° |
| N4 | C1 | C5 | 117.4° | 120.5° |
| C1 | N4 | C13 | 122.7° | 111.0° |
| C1 | N4 | C14 | 119.3° | 111.0° |
| C1 | C5 | C8 | 116.7° | 118.6° |
| C1 | C5 | H1 | 121.6° | 120.7° |
| N2 | C3 | N6 | 126.1° | 121.6° |
| N2 | C3 | C7 | 117.3° | 119.2° |
| N6 | C3 | C7 | 116.6° | 119.2° |
| C3 | N6 | C8 | 117.9° | 120.9° |
| C3 | C7 | C9 | 121.2° | 120.0° |
| C3 | C7 | H2 | 119.4° | 120.0° |
| C13 | N4 | C14 | 111.9° | 108.6° |
| N4 | C13 | C17 | 104.1° | 107.2° |
| N4 | C13 | H6 | 110.8° | 109.8° |
| N4 | C13 | H7 | 110.8° | 109.9° |
| N4 | C14 | C18 | 106.6° | 104.8° |
| N4 | C14 | H8 | 110.2° | 110.4° |
| N4 | C14 | H9 | 110.2° | 110.3° |
| C5 | C8 | N6 | 121.6° | 119.3° |
| C5 | C8 | C15 | 118.9° | 120.3° |
| C8 | C5 | H1 | 121.7° | 120.7° |
| N6 | C8 | C15 | 119.5° | 120.3° |
| C7 | C9 | C10 | 124.7° | 120.0° |
| C9 | C7 | H2 | 119.4° | 120.0° |
| C7 | C9 | H3 | 117.7° | 120.0° |
| C8 | C15 | H10 | 109.5° | 109.5° |
| C8 | C15 | H11 | 109.5° | 109.5° |
| C8 | C15 | H12 | 109.5° | 109.4° |
| C9 | C10 | C11 | 116.6° | 119.3° |
| C9 | C10 | N16 | 119.7° | 119.2° |
| C10 | C9 | H3 | 117.6° | 120.0° |
| C11 | C10 | N16 | 123.7° | 121.4° |
| C10 | C11 | C12 | 117.9° | 119.9° |
| C10 | C11 | H4 | 121.0° | 120.1° |
| C10 | N16 | C20 | 118.1° | 121.2° |
| C11 | C12 | C19 | 119.8° | 118.3° |
| C12 | C11 | H4 | 121.1° | 120.1° |
| C11 | C12 | H5 | 120.1° | 120.8° |
| C12 | C19 | C20 | 118.2° | 119.2° |
| C12 | C19 | C24 | 122.7° | 121.3° |
| C19 | C12 | H5 | 120.1° | 120.9° |
| C13 | C17 | C18 | 105.8° | 103.1° |
| C17 | C13 | H6 | 110.8° | 109.9° |
| C17 | C13 | H7 | 110.8° | 109.9° |
| C13 | C17 | H13 | 110.4° | 110.7° |
| C13 | C17 | H14 | 110.4° | 110.7° |
| C14 | C18 | C17 | 104.1° | 101.6° |
| C18 | C14 | H8 | 110.2° | 110.4° |
| C18 | C14 | H9 | 110.2° | 110.4° |
| C14 | C18 | H15 | 110.8° | 110.9° |
| C14 | C18 | H16 | 110.8° | 111.0° |
| N16 | C20 | C19 | 122.5° | 120.0° |
| N16 | C20 | C23 | 118.6° | 121.0° |
| C18 | C17 | H13 | 110.4° | 110.6° |
| C18 | C17 | H14 | 110.4° | 110.7° |
| C17 | C18 | H15 | 110.8° | 111.0° |
| C17 | C18 | H16 | 110.8° | 111.0° |
| C20 | C19 | C24 | 119.1° | 119.6° |
| C19 | C20 | C23 | 119.0° | 119.0° |
| C19 | C24 | C22 | 120.4° | 119.7° |
| C19 | C24 | H20 | 119.8° | 120.1° |
| C20 | C23 | C21 | 120.2° | 119.8° |
| C20 | C23 | H19 | 119.9° | 120.1° |
| C22 | C21 | C23 | 120.7° | 121.0° |
| C21 | C22 | C24 | 120.6° | 120.9° |
| C22 | C21 | H17 | 119.6° | 119.5° |
| C21 | C22 | H18 | 119.7° | 119.5° |
| C23 | C21 | H17 | 119.7° | 119.5° |
| C21 | C23 | H19 | 119.9° | 120.1° |
| C24 | C22 | H18 | 119.7° | 119.6° |
| C22 | C24 | H20 | 119.8° | 120.2° |
| H6 | C13 | H7 | 109.5° | 110.1° |
| H8 | C14 | H9 | 109.4° | 110.4° |
| H10 | C15 | H11 | 109.5° | 109.5° |
| H10 | C15 | H12 | 109.5° | 109.5° |
| H11 | C15 | H12 | 109.4° | 109.5° |
| H13 | C17 | H14 | 109.5° | 110.8° |
| H15 | C18 | H16 | 109.5° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C1 | N4 | C5 | 177.3° | 179.8° |
| C1 | N2 | C3 | N6 | 1.3° | 0.0° |
| C1 | N2 | C3 | C7 | 178.7° | 180.0° |
| N2 | C1 | N4 | C13 | 22.1° | 0.0° |
| N2 | C1 | N4 | C14 | 172.4° | 120.8° |
| N2 | C1 | C5 | C8 | 1.9° | 0.1° |
| N2 | C1 | C5 | H1 | 178.1° | 180.0° |
| N4 | C1 | N2 | C3 | 179.6° | 180.0° |
| C1 | N4 | C13 | C14 | 152.3° | 122.3° |
| N4 | C1 | C5 | C8 | 179.1° | 179.7° |
| C1 | N4 | C13 | C17 | 170.8° | 123.2° |
| C1 | N4 | C14 | C18 | 156.1° | 146.4° |
| N4 | C1 | C5 | H1 | 0.9° | 0.2° |
| C1 | N4 | C13 | H6 | 70.0° | 117.4° |
| C1 | N4 | C13 | H7 | 51.7° | 3.9° |
| C1 | N4 | C14 | H8 | 36.5° | 27.5° |
| C1 | N4 | C14 | H9 | 84.3° | 94.8° |
| C5 | C1 | N2 | C3 | 2.4° | 0.3° |
| C5 | C1 | N4 | C13 | 160.6° | 179.8° |
| C5 | C1 | N4 | C14 | 10.3° | 58.9° |
| C1 | C5 | C8 | H1 | 180.0° | 179.9° |
| C1 | C5 | C8 | N6 | 0.1° | 0.6° |
| C1 | C5 | C8 | C15 | 179.8° | 180.0° |
| N2 | C3 | N6 | C7 | 180.0° | 180.0° |
| N2 | C3 | N6 | C8 | 0.3° | 0.6° |
| N2 | C3 | C7 | C9 | 39.8° | 180.0° |
| N2 | C3 | C7 | H2 | 140.2° | 0.0° |
| C3 | N6 | C8 | C5 | 0.9° | 0.9° |
| N6 | C3 | C7 | C9 | 140.2° | 0.0° |
| C3 | N6 | C8 | C15 | 179.1° | 179.7° |
| N6 | C3 | C7 | H2 | 39.8° | 180.0° |
| C7 | C3 | N6 | C8 | 179.7° | 179.4° |
| C3 | C7 | C9 | H2 | 180.0° | 180.0° |
| C3 | C7 | C9 | C10 | 179.0° | 180.0° |
| C3 | C7 | C9 | H3 | 1.0° | 0.0° |
| N4 | C13 | C17 | H6 | 119.1° | 119.3° |
| N4 | C13 | C17 | H7 | 119.2° | 119.3° |
| C13 | N4 | C14 | C18 | 2.8° | 24.1° |
| N4 | C13 | C17 | C18 | 26.9° | 22.3° |
| N4 | C13 | H6 | H7 | 122.5° | 121.1° |
| C13 | N4 | C14 | H8 | 116.8° | 94.8° |
| C13 | N4 | C14 | H9 | 122.3° | 142.9° |
| N4 | C13 | C17 | H13 | 92.5° | 140.6° |
| N4 | C13 | C17 | H14 | 146.3° | 96.1° |
| C14 | N4 | C13 | C17 | 18.5° | 1.0° |
| N4 | C14 | C18 | H8 | 119.6° | 118.9° |
| N4 | C14 | C18 | H9 | 119.6° | 118.8° |
| N4 | C14 | C18 | C17 | 14.2° | 37.1° |
| C14 | N4 | C13 | H6 | 137.7° | 120.4° |
| C14 | N4 | C13 | H7 | 100.6° | 118.4° |
| N4 | C14 | H8 | H9 | 121.3° | 122.2° |
| N4 | C14 | C18 | H15 | 104.9° | 155.2° |
| N4 | C14 | C18 | H16 | 133.4° | 81.0° |
| C5 | C8 | N6 | C15 | 179.9° | 179.4° |
| C5 | C8 | C15 | H10 | 179.9° | 90.0° |
| C5 | C8 | C15 | H11 | 60.1° | 150.0° |
| C5 | C8 | C15 | H12 | 59.9° | 30.0° |
| N6 | C8 | C5 | H1 | 179.9° | 179.5° |
| N6 | C8 | C15 | H10 | 0.0° | 90.6° |
| N6 | C8 | C15 | H11 | 120.0° | 29.4° |
| N6 | C8 | C15 | H12 | 120.0° | 149.4° |
| C7 | C9 | C10 | H3 | 180.0° | 180.0° |
| C7 | C9 | C10 | C11 | 82.5° | 180.0° |
| C7 | C9 | C10 | N16 | 99.2° | 0.3° |
| C15 | C8 | C5 | H1 | 0.2° | 0.0° |
| C8 | C15 | H10 | H11 | 120.0° | 120.0° |
| C8 | C15 | H10 | H12 | 120.0° | 120.0° |
| C8 | C15 | H11 | H12 | 120.0° | 120.0° |
| C9 | C10 | C11 | N16 | 178.3° | 179.7° |
| C9 | C10 | C11 | C12 | 179.3° | 180.0° |
| C9 | C10 | N16 | C20 | 179.8° | 180.0° |
| C10 | C9 | C7 | H2 | 1.0° | 0.0° |
| C9 | C10 | C11 | H4 | 0.7° | 0.0° |
| C10 | C11 | C12 | H4 | 180.0° | 180.0° |
| C10 | C11 | C12 | C19 | 0.1° | 0.0° |
| C11 | C10 | N16 | C20 | 1.6° | 0.2° |
| C11 | C10 | C9 | H3 | 97.5° | 0.0° |
| C10 | C11 | C12 | H5 | 179.9° | 180.0° |
| N16 | C10 | C11 | C12 | 1.0° | 0.3° |
| C10 | N16 | C20 | C19 | 1.1° | 0.0° |
| C10 | N16 | C20 | C23 | 179.4° | 180.0° |
| N16 | C10 | C9 | H3 | 80.9° | 179.8° |
| N16 | C10 | C11 | H4 | 179.0° | 179.7° |
| C11 | C12 | C19 | H5 | 180.0° | 180.0° |
| C11 | C12 | C19 | C20 | 0.5° | 0.3° |
| C11 | C12 | C19 | C24 | 179.7° | 180.0° |
| C12 | C19 | C20 | N16 | 0.0° | 0.3° |
| C12 | C19 | C20 | C24 | 179.8° | 179.7° |
| C12 | C19 | C20 | C23 | 179.6° | 179.7° |
| C12 | C19 | C24 | C22 | 179.6° | 180.0° |
| C19 | C12 | C11 | H4 | 179.9° | 180.0° |
| C12 | C19 | C24 | H20 | 0.4° | 0.1° |
| C13 | C17 | C18 | C14 | 25.2° | 35.7° |
| C13 | C17 | C18 | H13 | 119.4° | 118.4° |
| C13 | C17 | C18 | H14 | 119.4° | 118.4° |
| C17 | C13 | H6 | H7 | 122.5° | 121.2° |
| C13 | C17 | H13 | H14 | 121.7° | 123.2° |
| C13 | C17 | C18 | H15 | 93.9° | 153.7° |
| C13 | C17 | C18 | H16 | 144.3° | 82.4° |
| C14 | C18 | C17 | H15 | 119.1° | 118.0° |
| C14 | C18 | C17 | H16 | 119.1° | 118.1° |
| C18 | C14 | H8 | H9 | 121.3° | 122.3° |
| C14 | C18 | C17 | H13 | 94.2° | 154.1° |
| C14 | C18 | C17 | H14 | 144.6° | 82.7° |
| C14 | C18 | H15 | H16 | 122.5° | 123.9° |
| N16 | C20 | C19 | C23 | 179.6° | 180.0° |
| N16 | C20 | C19 | C24 | 179.8° | 180.0° |
| N16 | C20 | C23 | C21 | 179.9° | 180.0° |
| N16 | C20 | C23 | H19 | 0.1° | 0.1° |
| C18 | C17 | C13 | H6 | 146.0° | 97.0° |
| C18 | C17 | C13 | H7 | 92.3° | 141.7° |
| C17 | C18 | C14 | H8 | 133.8° | 81.8° |
| C17 | C18 | C14 | H9 | 105.4° | 155.9° |
| C18 | C17 | H13 | H14 | 121.7° | 123.2° |
| C17 | C18 | H15 | H16 | 122.5° | 123.9° |
| C19 | C20 | C23 | C21 | 0.5° | 0.0° |
| C20 | C19 | C24 | C22 | 0.2° | 0.3° |
| C20 | C19 | C12 | H5 | 179.5° | 179.8° |
| C19 | C20 | C23 | H19 | 179.5° | 180.0° |
| C20 | C19 | C24 | H20 | 179.8° | 179.8° |
| C24 | C19 | C20 | C23 | 0.2° | 0.0° |
| C19 | C24 | C22 | C21 | 0.4° | 0.5° |
| C19 | C24 | C22 | H20 | 180.0° | 179.9° |
| C24 | C19 | C12 | H5 | 0.3° | 0.1° |
| C19 | C24 | C22 | H18 | 179.6° | 180.0° |
| C20 | C23 | C21 | C22 | 0.7° | 0.3° |
| C20 | C23 | C21 | H19 | 180.0° | 179.9° |
| C20 | C23 | C21 | H17 | 179.3° | 179.8° |
| C22 | C21 | C23 | H17 | 180.0° | 179.5° |
| C21 | C22 | C24 | H18 | 180.0° | 179.4° |
| C22 | C21 | C23 | H19 | 179.3° | 179.8° |
| C21 | C22 | C24 | H20 | 179.6° | 179.5° |
| C23 | C21 | C22 | C24 | 0.6° | 0.5° |
| C23 | C21 | C22 | H18 | 179.3° | 180.0° |
| C24 | C22 | C21 | H17 | 179.3° | 180.0° |
| H2 | C7 | C9 | H3 | 179.0° | 180.0° |
| H4 | C11 | C12 | H5 | 0.1° | 0.0° |
| H6 | C13 | C17 | H13 | 26.6° | 21.3° |
| H6 | C13 | C17 | H14 | 94.6° | 144.5° |
| H7 | C13 | C17 | H13 | 148.3° | 100.0° |
| H7 | C13 | C17 | H14 | 27.1° | 23.2° |
| H8 | C14 | C18 | H15 | 14.6° | 36.3° |
| H8 | C14 | C18 | H16 | 107.1° | 160.1° |
| H9 | C14 | C18 | H15 | 135.5° | 86.0° |
| H9 | C14 | C18 | H16 | 13.8° | 37.8° |
| H10 | C15 | H11 | H12 | 120.0° | 120.0° |
| H13 | C17 | C18 | H15 | 146.6° | 87.9° |
| H13 | C17 | C18 | H16 | 24.9° | 36.0° |
| H14 | C17 | C18 | H15 | 25.4° | 35.3° |
| H14 | C17 | C18 | H16 | 96.3° | 159.2° |
| H17 | C21 | C22 | H18 | 0.7° | 0.6° |
| H17 | C21 | C23 | H19 | 0.7° | 0.3° |
| H18 | C22 | C24 | H20 | 0.4° | 0.1° |
