IFI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.36Å | 1.40Å | Aromatic |
| N1 | N5 | sing | 1.40Å | 1.32Å | Aromatic |
| N1 | C6 | sing | 1.46Å | 1.45Å | |
| C2 | C3 | doub | 1.39Å | 1.41Å | Aromatic |
| C2 | C7 | sing | 1.47Å | 1.49Å | |
| C3 | C4 | sing | 1.40Å | 1.41Å | Aromatic |
| C3 | C8 | sing | 1.48Å | 1.47Å | |
| C4 | N5 | doub | 1.31Å | 1.35Å | Aromatic |
| C7 | N9 | sing | 1.35Å | 1.36Å | |
| C7 | O10 | doub | 1.22Å | 1.24Å | |
| C8 | O11 | doub | 1.22Å | 1.24Å | |
| C8 | N12 | sing | 1.35Å | 1.38Å | |
| N9 | C16 | sing | 1.39Å | 1.39Å | |
| N12 | C13 | sing | 1.48Å | 1.47Å | |
| N12 | C15 | sing | 1.48Å | 1.48Å | |
| C13 | C14 | sing | 1.54Å | 1.57Å | |
| C14 | C15 | sing | 1.54Å | 1.56Å | |
| C16 | C17 | sing | 1.41Å | 1.45Å | Aromatic |
| C16 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | doub | 1.35Å | 1.37Å | Aromatic |
| C18 | N21 | sing | 1.36Å | 1.37Å | Aromatic |
| C19 | C20 | sing | 1.40Å | 1.44Å | Aromatic |
| C20 | N21 | sing | 1.37Å | 1.45Å | Aromatic |
| C20 | N24 | doub | 1.33Å | 1.37Å | Aromatic |
| N21 | N22 | sing | 1.40Å | 1.33Å | Aromatic |
| N22 | C23 | doub | 1.32Å | 1.38Å | Aromatic |
| C23 | N24 | sing | 1.33Å | 1.41Å | Aromatic |
| C23 | N25 | sing | 1.39Å | 1.38Å | |
| N25 | C26 | sing | 1.47Å | 1.46Å | |
| N25 | C30 | sing | 1.47Å | 1.45Å | |
| C26 | C27 | sing | 1.53Å | 1.54Å | |
| C27 | O28 | sing | 1.43Å | 1.43Å | |
| O28 | C29 | sing | 1.43Å | 1.43Å | |
| C29 | C30 | sing | 1.53Å | 1.54Å | |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C17 | H5 | sing | 1.08Å | 1.08Å | |
| C18 | H6 | sing | 1.08Å | 1.08Å | |
| C19 | H7 | sing | 1.08Å | 1.08Å | |
| C26 | H8 | sing | 1.09Å | 1.10Å | |
| C26 | H9 | sing | 1.09Å | 1.10Å | |
| C27 | H10 | sing | 1.09Å | 1.10Å | |
| C27 | H11 | sing | 1.09Å | 1.10Å | |
| C4 | H12 | sing | 1.08Å | 1.08Å | |
| C6 | H13 | sing | 1.09Å | 1.10Å | |
| C6 | H14 | sing | 1.09Å | 1.10Å | |
| C6 | H15 | sing | 1.09Å | 1.10Å | |
| N9 | H16 | sing | 0.97Å | 1.00Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C29 | H19 | sing | 1.09Å | 1.10Å | |
| C29 | H20 | sing | 1.09Å | 1.10Å | |
| C30 | H21 | sing | 1.09Å | 1.10Å | |
| C30 | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | N5 | 111.0° | 108.2° |
| C2 | N1 | C6 | 124.7° | 125.9° |
| N1 | C2 | C3 | 106.0° | 106.9° |
| N1 | C2 | C7 | 121.9° | 126.5° |
| N5 | N1 | C6 | 124.2° | 126.0° |
| N1 | N5 | C4 | 107.8° | 109.2° |
| N1 | C6 | H13 | 109.5° | 109.5° |
| N1 | C6 | H14 | 109.4° | 109.5° |
| N1 | C6 | H15 | 109.5° | 109.5° |
| C3 | C2 | C7 | 132.1° | 126.5° |
| C2 | C3 | C4 | 104.7° | 107.2° |
| C2 | C3 | C8 | 131.2° | 126.4° |
| C2 | C7 | N9 | 113.4° | 120.0° |
| C2 | C7 | O10 | 124.1° | 120.0° |
| C4 | C3 | C8 | 124.1° | 126.4° |
| C3 | C4 | N5 | 110.4° | 108.5° |
| C3 | C4 | H12 | 124.8° | 125.7° |
| C3 | C8 | O11 | 121.7° | 120.0° |
| C3 | C8 | N12 | 119.5° | 120.0° |
| N5 | C4 | H12 | 124.8° | 125.7° |
| N9 | C7 | O10 | 122.5° | 120.0° |
| C7 | N9 | C16 | 125.8° | 120.0° |
| C7 | N9 | H16 | 117.1° | 120.0° |
| O11 | C8 | N12 | 118.8° | 120.0° |
| C8 | N12 | C13 | 125.8° | 134.5° |
| C8 | N12 | C15 | 129.6° | 134.5° |
| N9 | C16 | C17 | 119.7° | 120.4° |
| N9 | C16 | C19 | 119.0° | 120.3° |
| C16 | N9 | H16 | 117.1° | 120.1° |
| C13 | N12 | C15 | 94.8° | 91.0° |
| N12 | C13 | C14 | 88.6° | 86.1° |
| N12 | C13 | H1 | 114.4° | 113.8° |
| N12 | C13 | H2 | 114.4° | 113.8° |
| N12 | C15 | C14 | 88.8° | 86.1° |
| N12 | C15 | H3 | 114.4° | 113.8° |
| N12 | C15 | H4 | 114.4° | 113.8° |
| C13 | C14 | C15 | 87.8° | 86.3° |
| C14 | C13 | H1 | 114.4° | 113.7° |
| C14 | C13 | H2 | 114.4° | 113.8° |
| C13 | C14 | H17 | 114.6° | 113.7° |
| C13 | C14 | H18 | 114.6° | 113.7° |
| C14 | C15 | H3 | 114.3° | 113.7° |
| C14 | C15 | H4 | 114.4° | 113.9° |
| C15 | C14 | H17 | 114.6° | 113.7° |
| C15 | C14 | H18 | 114.6° | 113.8° |
| C17 | C16 | C19 | 121.2° | 119.3° |
| C16 | C17 | C18 | 122.3° | 120.1° |
| C16 | C17 | H5 | 118.8° | 120.0° |
| C16 | C19 | C20 | 116.3° | 119.1° |
| C16 | C19 | H7 | 121.8° | 120.5° |
| C17 | C18 | N21 | 117.8° | 120.8° |
| C18 | C17 | H5 | 118.9° | 119.9° |
| C17 | C18 | H6 | 121.1° | 119.6° |
| C18 | N21 | C20 | 122.0° | 120.9° |
| C18 | N21 | N22 | 126.9° | 132.8° |
| N21 | C18 | H6 | 121.1° | 119.6° |
| C19 | C20 | N21 | 120.2° | 119.8° |
| C19 | C20 | N24 | 131.1° | 132.7° |
| C20 | C19 | H7 | 121.9° | 120.5° |
| N21 | C20 | N24 | 108.6° | 107.5° |
| C20 | N21 | N22 | 110.9° | 106.3° |
| C20 | N24 | C23 | 101.9° | 109.6° |
| N21 | N22 | C23 | 102.8° | 107.1° |
| N22 | C23 | N24 | 115.7° | 109.5° |
| N22 | C23 | N25 | 120.9° | 125.3° |
| N24 | C23 | N25 | 123.4° | 125.2° |
| C23 | N25 | C26 | 115.7° | 111.0° |
| C23 | N25 | C30 | 116.3° | 111.0° |
| C26 | N25 | C30 | 118.1° | 110.7° |
| N25 | C26 | C27 | 106.7° | 109.3° |
| N25 | C26 | H8 | 110.2° | 109.5° |
| N25 | C26 | H9 | 110.2° | 109.6° |
| N25 | C30 | C29 | 111.8° | 109.3° |
| N25 | C30 | H21 | 108.9° | 109.5° |
| N25 | C30 | H22 | 108.9° | 109.5° |
| C26 | C27 | O28 | 113.5° | 109.2° |
| C27 | C26 | H8 | 110.1° | 109.5° |
| C27 | C26 | H9 | 110.1° | 109.5° |
| C26 | C27 | H10 | 108.4° | 109.5° |
| C26 | C27 | H11 | 108.4° | 109.5° |
| C27 | O28 | C29 | 114.6° | 113.7° |
| O28 | C27 | H10 | 108.4° | 109.5° |
| O28 | C27 | H11 | 108.5° | 109.5° |
| O28 | C29 | C30 | 110.7° | 109.3° |
| O28 | C29 | H19 | 109.1° | 109.5° |
| O28 | C29 | H20 | 109.2° | 109.5° |
| C30 | C29 | H19 | 109.2° | 109.5° |
| C30 | C29 | H20 | 109.1° | 109.5° |
| C29 | C30 | H21 | 108.9° | 109.5° |
| C29 | C30 | H22 | 108.9° | 109.5° |
| H1 | C13 | H2 | 109.5° | 113.0° |
| H3 | C15 | H4 | 109.5° | 113.0° |
| H8 | C26 | H9 | 109.5° | 109.5° |
| H10 | C27 | H11 | 109.5° | 109.5° |
| H13 | C6 | H14 | 109.4° | 109.5° |
| H13 | C6 | H15 | 109.5° | 109.4° |
| H14 | C6 | H15 | 109.5° | 109.5° |
| H17 | C14 | H18 | 109.5° | 113.1° |
| H19 | C29 | H20 | 109.5° | 109.5° |
| H21 | C30 | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | N5 | C6 | 179.1° | 179.7° |
| N1 | C2 | C3 | C7 | 179.0° | 179.9° |
| N1 | C2 | C3 | C4 | 2.5° | 0.0° |
| N1 | C2 | C3 | C8 | 176.7° | 179.9° |
| C2 | N1 | N5 | C4 | 0.3° | 0.0° |
| N1 | C2 | C7 | N9 | 141.7° | 80.0° |
| N1 | C2 | C7 | O10 | 38.2° | 99.9° |
| C2 | N1 | C6 | H13 | 178.9° | 95.0° |
| C2 | N1 | C6 | H14 | 58.9° | 145.0° |
| C2 | N1 | C6 | H15 | 61.0° | 25.0° |
| N5 | N1 | C2 | C3 | 1.8° | 0.0° |
| N5 | N1 | C2 | C7 | 179.0° | 179.9° |
| N1 | N5 | C4 | C3 | 1.3° | 0.0° |
| N1 | N5 | C4 | H12 | 178.7° | 179.9° |
| N5 | N1 | C6 | H13 | 0.0° | 85.3° |
| N5 | N1 | C6 | H14 | 120.0° | 34.7° |
| N5 | N1 | C6 | H15 | 120.0° | 154.7° |
| C6 | N1 | C2 | C3 | 179.1° | 179.7° |
| C6 | N1 | C2 | C7 | 0.0° | 0.4° |
| C6 | N1 | N5 | C4 | 179.4° | 179.7° |
| N1 | C6 | H13 | H14 | 120.0° | 120.0° |
| N1 | C6 | H13 | H15 | 120.0° | 120.0° |
| N1 | C6 | H14 | H15 | 120.0° | 120.0° |
| C2 | C3 | C4 | C8 | 179.3° | 179.9° |
| C2 | C3 | C4 | N5 | 2.4° | 0.0° |
| C3 | C2 | C7 | N9 | 37.2° | 99.9° |
| C3 | C2 | C7 | O10 | 143.0° | 80.1° |
| C2 | C3 | C8 | O11 | 30.2° | 0.0° |
| C2 | C3 | C8 | N12 | 149.5° | 180.0° |
| C2 | C3 | C4 | H12 | 177.6° | 179.9° |
| C7 | C2 | C3 | C4 | 178.5° | 179.9° |
| C7 | C2 | C3 | C8 | 2.3° | 0.0° |
| C2 | C7 | N9 | O10 | 179.9° | 180.0° |
| C2 | C7 | N9 | C16 | 179.4° | 174.1° |
| C2 | C7 | N9 | H16 | 0.6° | 6.0° |
| C3 | C4 | N5 | H12 | 180.0° | 179.9° |
| C4 | C3 | C8 | O11 | 148.9° | 180.0° |
| C4 | C3 | C8 | N12 | 31.4° | 0.1° |
| C8 | C3 | C4 | N5 | 176.9° | 179.9° |
| C3 | C8 | O11 | N12 | 179.7° | 180.0° |
| C3 | C8 | N12 | C13 | 172.0° | 180.0° |
| C3 | C8 | N12 | C15 | 35.1° | 0.1° |
| C8 | C3 | C4 | H12 | 3.1° | 0.0° |
| C7 | N9 | C16 | H16 | 180.0° | 179.9° |
| C7 | N9 | C16 | C17 | 174.8° | 7.2° |
| C7 | N9 | C16 | C19 | 6.0° | 172.6° |
| O10 | C7 | N9 | C16 | 0.8° | 5.9° |
| O10 | C7 | N9 | H16 | 179.2° | 174.1° |
| O11 | C8 | N12 | C13 | 7.7° | 0.0° |
| O11 | C8 | N12 | C15 | 144.6° | 180.0° |
| C8 | N12 | C13 | C15 | 148.1° | 179.9° |
| C8 | N12 | C13 | C14 | 149.6° | 155.4° |
| C8 | N12 | C15 | C14 | 147.7° | 155.4° |
| C8 | N12 | C13 | H1 | 94.1° | 90.4° |
| C8 | N12 | C13 | H2 | 33.3° | 41.1° |
| C8 | N12 | C15 | H3 | 31.4° | 41.2° |
| C8 | N12 | C15 | H4 | 96.0° | 90.2° |
| N9 | C16 | C17 | C19 | 179.2° | 179.8° |
| N9 | C16 | C17 | C18 | 178.7° | 179.8° |
| N9 | C16 | C19 | C20 | 179.6° | 179.8° |
| N9 | C16 | C17 | H5 | 1.3° | 0.3° |
| N9 | C16 | C19 | H7 | 0.4° | 0.2° |
| N12 | C13 | C14 | H1 | 116.3° | 114.3° |
| N12 | C13 | C14 | H2 | 116.3° | 114.4° |
| C13 | N12 | C15 | C14 | 1.5° | 24.7° |
| N12 | C13 | H1 | H2 | 129.9° | 131.8° |
| C13 | N12 | C15 | H3 | 114.8° | 138.9° |
| C13 | N12 | C15 | H4 | 117.8° | 89.7° |
| N12 | C13 | C14 | H17 | 114.8° | 137.9° |
| N12 | C13 | C14 | H18 | 117.5° | 90.7° |
| N12 | C15 | C14 | H3 | 116.3° | 114.3° |
| N12 | C15 | C14 | H4 | 116.3° | 114.4° |
| C15 | N12 | C13 | H1 | 117.8° | 89.6° |
| C15 | N12 | C13 | H2 | 114.8° | 139.0° |
| N12 | C15 | H3 | H4 | 129.8° | 131.8° |
| N12 | C15 | C14 | H17 | 114.7° | 138.0° |
| N12 | C15 | C14 | H18 | 117.5° | 90.7° |
| C13 | C14 | C15 | H17 | 116.1° | 114.3° |
| C13 | C14 | C15 | H18 | 116.1° | 114.3° |
| C14 | C13 | H1 | H2 | 129.9° | 131.7° |
| C13 | C14 | C15 | H3 | 114.9° | 137.9° |
| C13 | C14 | C15 | H4 | 117.7° | 90.7° |
| C13 | C14 | H17 | H18 | 130.3° | 131.6° |
| C15 | C14 | C13 | H1 | 117.6° | 90.7° |
| C15 | C14 | C13 | H2 | 114.9° | 138.0° |
| C14 | C15 | H3 | H4 | 129.8° | 131.8° |
| C15 | C14 | H17 | H18 | 130.3° | 131.7° |
| C16 | C17 | C18 | H5 | 180.0° | 179.9° |
| C16 | C17 | C18 | N21 | 1.2° | 0.0° |
| C17 | C16 | C19 | C20 | 0.4° | 0.0° |
| C16 | C17 | C18 | H6 | 178.8° | 180.0° |
| C17 | C16 | C19 | H7 | 179.6° | 179.9° |
| C17 | C16 | N9 | H16 | 5.2° | 172.9° |
| C19 | C16 | C17 | C18 | 2.2° | 0.0° |
| C16 | C19 | C20 | H7 | 180.0° | 179.9° |
| C16 | C19 | C20 | N21 | 2.0° | 0.0° |
| C16 | C19 | C20 | N24 | 176.1° | 179.9° |
| C19 | C16 | C17 | H5 | 177.8° | 179.9° |
| C19 | C16 | N9 | H16 | 174.0° | 7.4° |
| C17 | C18 | N21 | H6 | 180.0° | 179.9° |
| C17 | C18 | N21 | C20 | 1.3° | 0.1° |
| C17 | C18 | N21 | N22 | 177.6° | 180.0° |
| C18 | N21 | C20 | C19 | 3.0° | 0.0° |
| C18 | N21 | C20 | N22 | 176.9° | 180.0° |
| C18 | N21 | C20 | N24 | 175.5° | 179.9° |
| C18 | N21 | N22 | C23 | 175.4° | 180.0° |
| N21 | C18 | C17 | H5 | 178.8° | 179.9° |
| C19 | C20 | N21 | N24 | 178.5° | 179.9° |
| C19 | C20 | N21 | N22 | 179.8° | 180.0° |
| C19 | C20 | N24 | C23 | 179.0° | 179.9° |
| C20 | N21 | N22 | C23 | 1.3° | 0.0° |
| N21 | C20 | N24 | C23 | 0.7° | 0.2° |
| C20 | N21 | C18 | H6 | 178.7° | 180.0° |
| N21 | C20 | C19 | H7 | 178.0° | 179.9° |
| N24 | C20 | N21 | N22 | 1.3° | 0.1° |
| C20 | N24 | C23 | N22 | 0.1° | 0.2° |
| C20 | N24 | C23 | N25 | 178.5° | 180.0° |
| N24 | C20 | C19 | H7 | 3.9° | 0.0° |
| N21 | N22 | C23 | N24 | 0.9° | 0.1° |
| N21 | N22 | C23 | N25 | 179.4° | 180.0° |
| N22 | N21 | C18 | H6 | 2.4° | 0.1° |
| N22 | C23 | N24 | N25 | 178.4° | 179.8° |
| N22 | C23 | N25 | C26 | 4.7° | 0.2° |
| N22 | C23 | N25 | C30 | 149.8° | 123.8° |
| N24 | C23 | N25 | C26 | 176.9° | 180.0° |
| N24 | C23 | N25 | C30 | 31.8° | 56.4° |
| C23 | N25 | C26 | C30 | 144.5° | 123.8° |
| C23 | N25 | C26 | C27 | 165.4° | 177.6° |
| C23 | N25 | C30 | C29 | 165.9° | 177.7° |
| C23 | N25 | C26 | H8 | 75.0° | 57.7° |
| C23 | N25 | C26 | H9 | 45.9° | 62.4° |
| C23 | N25 | C30 | H21 | 45.6° | 57.7° |
| C23 | N25 | C30 | H22 | 73.7° | 62.4° |
| N25 | C26 | C27 | H8 | 119.6° | 119.9° |
| N25 | C26 | C27 | H9 | 119.6° | 120.1° |
| N25 | C26 | C27 | O28 | 51.6° | 56.9° |
| C26 | N25 | C30 | C29 | 49.9° | 58.6° |
| N25 | C26 | H8 | H9 | 121.3° | 120.2° |
| N25 | C26 | C27 | H10 | 172.2° | 176.8° |
| N25 | C26 | C27 | H11 | 69.0° | 63.1° |
| C26 | N25 | C30 | H21 | 170.2° | 178.6° |
| C26 | N25 | C30 | H22 | 70.5° | 61.3° |
| C30 | N25 | C26 | C27 | 50.1° | 58.6° |
| N25 | C30 | C29 | O28 | 47.3° | 56.8° |
| N25 | C30 | C29 | H21 | 120.3° | 120.0° |
| N25 | C30 | C29 | H22 | 120.3° | 119.9° |
| C30 | N25 | C26 | H8 | 69.5° | 178.5° |
| C30 | N25 | C26 | H9 | 169.6° | 61.4° |
| N25 | C30 | C29 | H19 | 167.4° | 176.8° |
| N25 | C30 | C29 | H20 | 72.9° | 63.1° |
| N25 | C30 | H21 | H22 | 118.9° | 120.1° |
| C26 | C27 | O28 | H10 | 120.6° | 119.9° |
| C26 | C27 | O28 | H11 | 120.6° | 120.0° |
| C26 | C27 | O28 | C29 | 57.0° | 58.7° |
| C27 | C26 | H8 | H9 | 121.2° | 120.0° |
| C26 | C27 | H10 | H11 | 118.1° | 120.1° |
| C27 | O28 | C29 | C30 | 52.7° | 58.6° |
| O28 | C27 | C26 | H8 | 67.9° | 176.8° |
| O28 | C27 | C26 | H9 | 171.2° | 63.2° |
| O28 | C27 | H10 | H11 | 118.2° | 120.1° |
| C27 | O28 | C29 | H19 | 172.9° | 178.6° |
| C27 | O28 | C29 | H20 | 67.5° | 61.3° |
| O28 | C29 | C30 | H19 | 120.2° | 120.0° |
| O28 | C29 | C30 | H20 | 120.2° | 119.9° |
| C29 | O28 | C27 | H10 | 177.6° | 178.6° |
| C29 | O28 | C27 | H11 | 63.6° | 61.3° |
| O28 | C29 | H19 | H20 | 119.4° | 120.1° |
| O28 | C29 | C30 | H21 | 167.6° | 176.8° |
| O28 | C29 | C30 | H22 | 73.1° | 63.1° |
| C30 | C29 | H19 | H20 | 119.4° | 120.0° |
| C29 | C30 | H21 | H22 | 119.0° | 120.1° |
| H1 | C13 | C14 | H17 | 1.5° | 23.7° |
| H1 | C13 | C14 | H18 | 126.2° | 155.0° |
| H2 | C13 | C14 | H17 | 129.0° | 107.7° |
| H2 | C13 | C14 | H18 | 1.2° | 23.6° |
| H3 | C15 | C14 | H17 | 129.0° | 107.7° |
| H3 | C15 | C14 | H18 | 1.2° | 23.6° |
| H4 | C15 | C14 | H17 | 1.6° | 23.6° |
| H4 | C15 | C14 | H18 | 126.2° | 155.0° |
| H5 | C17 | C18 | H6 | 1.2° | 0.0° |
| H8 | C26 | C27 | H10 | 52.6° | 63.3° |
| H8 | C26 | C27 | H11 | 171.4° | 56.8° |
| H9 | C26 | C27 | H10 | 68.2° | 56.7° |
| H9 | C26 | C27 | H11 | 50.6° | 176.9° |
| H13 | C6 | H14 | H15 | 120.0° | 120.0° |
| H19 | C29 | C30 | H21 | 72.2° | 63.2° |
| H19 | C29 | C30 | H22 | 47.1° | 56.9° |
| H20 | C29 | C30 | H21 | 47.4° | 56.8° |
| H20 | C29 | C30 | H22 | 166.7° | 177.0° |
