IE7
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 | 1.34Å | Aromatic |
| N1 | C6 | sing | 1.47Å | 1.46Å | |
| C2 | C3 | doub | 1.39Å | 1.42Å | Aromatic |
| C2 | C7 | sing | 1.47Å | 1.49Å | |
| C3 | C4 | sing | 1.40Å | 1.45Å | Aromatic |
| C3 | C8 | sing | 1.48Å | 1.47Å | |
| C4 | N5 | doub | 1.31Å | 1.37Å | Aromatic |
| C7 | N9 | sing | 1.35Å | 1.38Å | |
| C7 | O10 | doub | 1.22Å | 1.24Å | |
| C8 | O11 | doub | 1.22Å | 1.25Å | |
| C8 | N12 | sing | 1.35Å | 1.36Å | |
| N9 | C16 | sing | 1.39Å | 1.40Å | |
| N12 | C13 | sing | 1.48Å | 1.48Å | |
| N12 | C15 | sing | 1.48Å | 1.46Å | |
| C13 | C14 | sing | 1.54Å | 1.56Å | |
| C14 | C15 | sing | 1.54Å | 1.57Å | |
| C16 | C17 | sing | 1.41Å | 1.44Å | Aromatic |
| C16 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C18 | doub | 1.35Å | 1.38Å | Aromatic |
| C18 | N21 | sing | 1.36Å | 1.39Å | Aromatic |
| C19 | C20 | sing | 1.41Å | 1.43Å | Aromatic |
| C20 | N21 | sing | 1.37Å | 1.46Å | Aromatic |
| C20 | N24 | doub | 1.33Å | 1.37Å | Aromatic |
| N21 | N22 | sing | 1.40Å | 1.36Å | Aromatic |
| N22 | C23 | doub | 1.32Å | 1.40Å | Aromatic |
| C23 | N24 | sing | 1.33Å | 1.41Å | Aromatic |
| C23 | C25 | sing | 1.48Å | 1.46Å | |
| C25 | C26 | doub | 1.39Å | 1.41Å | Aromatic |
| C25 | C30 | sing | 1.39Å | 1.42Å | Aromatic |
| C26 | C27 | sing | 1.38Å | 1.40Å | Aromatic |
| C27 | C28 | doub | 1.38Å | 1.41Å | Aromatic |
| C28 | C29 | sing | 1.38Å | 1.39Å | Aromatic |
| C29 | C30 | doub | 1.38Å | 1.40Å | Aromatic |
| 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 | 1.08Å | 1.08Å | |
| C27 | H9 | sing | 1.08Å | 1.08Å | |
| C28 | H10 | sing | 1.08Å | 1.08Å | |
| C4 | H11 | sing | 1.08Å | 1.08Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C6 | H13 | sing | 1.09Å | 1.10Å | |
| C6 | H14 | sing | 1.09Å | 1.10Å | |
| N9 | H15 | sing | 0.97Å | 1.00Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C29 | H18 | sing | 1.08Å | 1.08Å | |
| C30 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | N5 | 111.0° | 108.2° |
| C2 | N1 | C6 | 122.7° | 126.0° |
| N1 | C2 | C3 | 106.9° | 107.0° |
| N1 | C2 | C7 | 120.2° | 126.5° |
| N5 | N1 | C6 | 126.3° | 125.9° |
| N1 | N5 | C4 | 108.1° | 109.1° |
| N1 | C6 | H12 | 109.5° | 109.4° |
| N1 | C6 | H13 | 109.5° | 109.5° |
| N1 | C6 | H14 | 109.5° | 109.4° |
| C3 | C2 | C7 | 132.8° | 126.5° |
| C2 | C3 | C4 | 104.5° | 107.2° |
| C2 | C3 | C8 | 128.4° | 126.4° |
| C2 | C7 | N9 | 114.6° | 120.0° |
| C2 | C7 | O10 | 120.5° | 120.0° |
| C4 | C3 | C8 | 127.1° | 126.4° |
| C3 | C4 | N5 | 109.5° | 108.5° |
| C3 | C4 | H11 | 125.2° | 125.8° |
| C3 | C8 | O11 | 120.8° | 120.0° |
| C3 | C8 | N12 | 121.1° | 120.0° |
| N5 | C4 | H11 | 125.3° | 125.7° |
| N9 | C7 | O10 | 124.8° | 120.0° |
| C7 | N9 | C16 | 128.7° | 120.1° |
| C7 | N9 | H15 | 115.7° | 120.0° |
| O11 | C8 | N12 | 118.1° | 120.0° |
| C8 | N12 | C13 | 129.3° | 134.5° |
| C8 | N12 | C15 | 135.5° | 134.5° |
| N9 | C16 | C17 | 120.6° | 120.3° |
| N9 | C16 | C19 | 119.0° | 120.4° |
| C16 | N9 | H15 | 115.7° | 120.0° |
| C13 | N12 | C15 | 95.1° | 91.0° |
| N12 | C13 | C14 | 86.3° | 86.1° |
| N12 | C13 | H1 | 114.9° | 113.7° |
| N12 | C13 | H2 | 114.9° | 113.8° |
| N12 | C15 | C14 | 86.4° | 86.1° |
| N12 | C15 | H3 | 114.9° | 113.8° |
| N12 | C15 | H4 | 114.9° | 113.8° |
| C13 | C14 | C15 | 88.0° | 86.3° |
| C14 | C13 | H1 | 114.9° | 113.8° |
| C14 | C13 | H2 | 114.9° | 113.8° |
| C13 | C14 | H16 | 114.6° | 113.7° |
| C13 | C14 | H17 | 114.6° | 113.8° |
| C14 | C15 | H3 | 114.9° | 113.7° |
| C14 | C15 | H4 | 114.9° | 113.9° |
| C15 | C14 | H16 | 114.5° | 113.7° |
| C15 | C14 | H17 | 114.5° | 113.8° |
| C17 | C16 | C19 | 120.4° | 119.3° |
| C16 | C17 | C18 | 122.0° | 120.1° |
| C16 | C17 | H5 | 119.0° | 119.9° |
| C16 | C19 | C20 | 117.8° | 119.1° |
| C16 | C19 | H7 | 121.1° | 120.5° |
| C17 | C18 | N21 | 119.4° | 120.8° |
| C18 | C17 | H5 | 119.0° | 119.9° |
| C17 | C18 | H6 | 120.3° | 119.6° |
| C18 | N21 | C20 | 119.8° | 120.8° |
| C18 | N21 | N22 | 130.2° | 132.9° |
| N21 | C18 | H6 | 120.3° | 119.6° |
| C19 | C20 | N21 | 120.6° | 119.8° |
| C19 | C20 | N24 | 131.6° | 132.6° |
| C20 | C19 | H7 | 121.1° | 120.4° |
| N21 | C20 | N24 | 107.8° | 107.6° |
| C20 | N21 | N22 | 110.1° | 106.3° |
| C20 | N24 | C23 | 104.4° | 109.6° |
| N21 | N22 | C23 | 104.1° | 107.1° |
| N22 | C23 | N24 | 113.6° | 109.4° |
| N22 | C23 | C25 | 124.3° | 125.3° |
| N24 | C23 | C25 | 122.0° | 125.3° |
| C23 | C25 | C26 | 119.7° | 120.1° |
| C23 | C25 | C30 | 119.6° | 120.1° |
| C26 | C25 | C30 | 120.6° | 119.8° |
| C25 | C26 | C27 | 117.7° | 119.9° |
| C25 | C26 | H8 | 121.1° | 120.1° |
| C25 | C30 | C29 | 120.4° | 119.9° |
| C25 | C30 | H19 | 119.8° | 120.1° |
| C26 | C27 | C28 | 121.8° | 120.1° |
| C27 | C26 | H8 | 121.2° | 120.0° |
| C26 | C27 | H9 | 119.1° | 119.9° |
| C27 | C28 | C29 | 119.9° | 120.3° |
| C28 | C27 | H9 | 119.1° | 120.0° |
| C27 | C28 | H10 | 120.1° | 119.8° |
| C28 | C29 | C30 | 119.5° | 120.1° |
| C29 | C28 | H10 | 120.0° | 119.9° |
| C28 | C29 | H18 | 120.2° | 119.9° |
| C30 | C29 | H18 | 120.3° | 120.0° |
| C29 | C30 | H19 | 119.8° | 120.0° |
| H1 | C13 | H2 | 109.5° | 113.0° |
| H3 | C15 | H4 | 109.5° | 113.0° |
| H12 | C6 | H13 | 109.4° | 109.5° |
| H12 | C6 | H14 | 109.5° | 109.5° |
| H13 | C6 | H14 | 109.5° | 109.4° |
| H16 | C14 | H17 | 109.5° | 113.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | N5 | C6 | 179.0° | 179.7° |
| N1 | C2 | C3 | C7 | 177.0° | 179.9° |
| N1 | C2 | C3 | C4 | 0.8° | 0.1° |
| N1 | C2 | C3 | C8 | 178.7° | 180.0° |
| C2 | N1 | N5 | C4 | 0.6° | 0.0° |
| N1 | C2 | C7 | N9 | 145.8° | 80.0° |
| N1 | C2 | C7 | O10 | 30.9° | 99.9° |
| C2 | N1 | C6 | H12 | 178.9° | 95.0° |
| C2 | N1 | C6 | H13 | 58.9° | 144.9° |
| C2 | N1 | C6 | H14 | 61.1° | 25.0° |
| N5 | N1 | C2 | C3 | 0.9° | 0.1° |
| N5 | N1 | C2 | C7 | 178.4° | 180.0° |
| N1 | N5 | C4 | C3 | 0.1° | 0.0° |
| N1 | N5 | C4 | H11 | 179.9° | 180.0° |
| N5 | N1 | C6 | H12 | 0.0° | 85.4° |
| N5 | N1 | C6 | H13 | 120.0° | 34.7° |
| N5 | N1 | C6 | H14 | 120.0° | 154.6° |
| C6 | N1 | C2 | C3 | 180.0° | 179.8° |
| C6 | N1 | C2 | C7 | 2.6° | 0.3° |
| C6 | N1 | N5 | C4 | 179.6° | 179.7° |
| N1 | C6 | H12 | H13 | 120.0° | 120.1° |
| N1 | C6 | H12 | H14 | 120.0° | 119.9° |
| N1 | C6 | H13 | H14 | 120.0° | 119.9° |
| C2 | C3 | C4 | C8 | 179.5° | 179.9° |
| C2 | C3 | C4 | N5 | 0.5° | 0.1° |
| C3 | C2 | C7 | N9 | 30.8° | 99.9° |
| C3 | C2 | C7 | O10 | 152.4° | 80.2° |
| C2 | C3 | C8 | O11 | 39.0° | 0.1° |
| C2 | C3 | C8 | N12 | 141.1° | 179.9° |
| C2 | C3 | C4 | H11 | 179.5° | 180.0° |
| C7 | C2 | C3 | C4 | 177.8° | 180.0° |
| C7 | C2 | C3 | C8 | 1.7° | 0.1° |
| C2 | C7 | N9 | O10 | 176.6° | 179.9° |
| C2 | C7 | N9 | C16 | 179.8° | 174.0° |
| C2 | C7 | N9 | H15 | 0.2° | 5.9° |
| C3 | C4 | N5 | H11 | 180.0° | 180.0° |
| C4 | C3 | C8 | O11 | 140.4° | 180.0° |
| C4 | C3 | C8 | N12 | 39.5° | 0.0° |
| C8 | C3 | C4 | N5 | 179.0° | 180.0° |
| C3 | C8 | O11 | N12 | 179.9° | 180.0° |
| C3 | C8 | N12 | C13 | 178.4° | 180.0° |
| C3 | C8 | N12 | C15 | 3.3° | 0.0° |
| C8 | C3 | C4 | H11 | 1.0° | 0.0° |
| C7 | N9 | C16 | H15 | 180.0° | 179.9° |
| C7 | N9 | C16 | C17 | 159.3° | 7.2° |
| C7 | N9 | C16 | C19 | 21.9° | 172.5° |
| O10 | C7 | N9 | C16 | 3.2° | 5.9° |
| O10 | C7 | N9 | H15 | 176.8° | 174.2° |
| O11 | C8 | N12 | C13 | 1.6° | 0.0° |
| O11 | C8 | N12 | C15 | 176.8° | 180.0° |
| C8 | N12 | C13 | C15 | 176.6° | 180.0° |
| C8 | N12 | C13 | C14 | 160.6° | 155.4° |
| C8 | N12 | C15 | C14 | 160.4° | 155.4° |
| C8 | N12 | C13 | H1 | 83.5° | 90.3° |
| C8 | N12 | C13 | H2 | 44.9° | 41.0° |
| C8 | N12 | C15 | H3 | 44.6° | 41.1° |
| C8 | N12 | C15 | H4 | 83.7° | 90.2° |
| N9 | C16 | C17 | C19 | 178.8° | 179.7° |
| N9 | C16 | C17 | C18 | 178.6° | 179.7° |
| N9 | C16 | C19 | C20 | 178.9° | 179.7° |
| N9 | C16 | C17 | H5 | 1.4° | 0.3° |
| N9 | C16 | C19 | H7 | 1.1° | 0.3° |
| N12 | C13 | C14 | H1 | 115.8° | 114.3° |
| N12 | C13 | C14 | H2 | 115.8° | 114.4° |
| C13 | N12 | C15 | C14 | 15.8° | 24.6° |
| N12 | C13 | H1 | H2 | 131.1° | 131.8° |
| C13 | N12 | C15 | H3 | 131.7° | 138.9° |
| C13 | N12 | C15 | H4 | 100.0° | 89.8° |
| N12 | C13 | C14 | H16 | 130.9° | 137.9° |
| N12 | C13 | C14 | H17 | 101.4° | 90.7° |
| N12 | C15 | C14 | H3 | 115.8° | 114.3° |
| N12 | C15 | C14 | H4 | 115.8° | 114.3° |
| C15 | N12 | C13 | H1 | 99.9° | 89.7° |
| C15 | N12 | C13 | H2 | 131.7° | 139.0° |
| N12 | C15 | H3 | H4 | 131.0° | 131.7° |
| N12 | C15 | C14 | H16 | 131.1° | 137.9° |
| N12 | C15 | C14 | H17 | 101.2° | 90.7° |
| C13 | C14 | C15 | H16 | 116.2° | 114.3° |
| C13 | C14 | C15 | H17 | 116.2° | 114.4° |
| C14 | C13 | H1 | H2 | 131.0° | 131.7° |
| C13 | C14 | C15 | H3 | 130.8° | 137.9° |
| C13 | C14 | C15 | H4 | 100.9° | 90.7° |
| C13 | C14 | H16 | H17 | 130.3° | 131.7° |
| C15 | C14 | C13 | H1 | 101.0° | 90.7° |
| C15 | C14 | C13 | H2 | 130.6° | 138.0° |
| C14 | C15 | H3 | H4 | 131.0° | 131.8° |
| C15 | C14 | H16 | H17 | 130.2° | 131.7° |
| C16 | C17 | C18 | H5 | 180.0° | 180.0° |
| C16 | C17 | C18 | N21 | 0.2° | 0.1° |
| C17 | C16 | C19 | C20 | 0.1° | 0.0° |
| C16 | C17 | C18 | H6 | 179.8° | 180.0° |
| C17 | C16 | C19 | H7 | 179.9° | 180.0° |
| C17 | C16 | N9 | H15 | 20.8° | 172.8° |
| C19 | C16 | C17 | C18 | 0.2° | 0.0° |
| C16 | C19 | C20 | H7 | 180.0° | 180.0° |
| C16 | C19 | C20 | N21 | 0.3° | 0.0° |
| C16 | C19 | C20 | N24 | 179.9° | 180.0° |
| C19 | C16 | C17 | H5 | 179.9° | 180.0° |
| C19 | C16 | N9 | H15 | 158.0° | 7.5° |
| C17 | C18 | N21 | H6 | 180.0° | 179.9° |
| C17 | C18 | N21 | C20 | 0.0° | 0.1° |
| C17 | C18 | N21 | N22 | 179.5° | 179.9° |
| C18 | N21 | C20 | C19 | 0.3° | 0.0° |
| C18 | N21 | C20 | N22 | 179.6° | 180.0° |
| C18 | N21 | C20 | N24 | 179.9° | 180.0° |
| C18 | N21 | N22 | C23 | 179.8° | 180.0° |
| N21 | C18 | C17 | H5 | 179.8° | 180.0° |
| C19 | C20 | N21 | N24 | 179.8° | 180.0° |
| C19 | C20 | N21 | N22 | 179.4° | 179.9° |
| C19 | C20 | N24 | C23 | 179.7° | 179.9° |
| C20 | N21 | N22 | C23 | 0.6° | 0.0° |
| N21 | C20 | N24 | C23 | 0.1° | 0.1° |
| C20 | N21 | C18 | H6 | 180.0° | 180.0° |
| N21 | C20 | C19 | H7 | 179.7° | 180.0° |
| N24 | C20 | N21 | N22 | 0.5° | 0.0° |
| C20 | N24 | C23 | N22 | 0.3° | 0.1° |
| C20 | N24 | C23 | C25 | 177.0° | 180.0° |
| N24 | C20 | C19 | H7 | 0.1° | 0.1° |
| N21 | N22 | C23 | N24 | 0.6° | 0.0° |
| N21 | N22 | C23 | C25 | 177.2° | 180.0° |
| N22 | N21 | C18 | H6 | 0.4° | 0.0° |
| N22 | C23 | N24 | C25 | 176.6° | 179.9° |
| N22 | C23 | C25 | C26 | 1.9° | 0.1° |
| N22 | C23 | C25 | C30 | 174.2° | 179.7° |
| N24 | C23 | C25 | C26 | 178.2° | 180.0° |
| N24 | C23 | C25 | C30 | 2.1° | 0.2° |
| C23 | C25 | C26 | C30 | 176.0° | 179.8° |
| C23 | C25 | C26 | C27 | 178.9° | 180.0° |
| C23 | C25 | C30 | C29 | 178.3° | 179.7° |
| C23 | C25 | C26 | H8 | 1.1° | 0.0° |
| C23 | C25 | C30 | H19 | 1.7° | 0.0° |
| C25 | C26 | C27 | H8 | 180.0° | 180.0° |
| C25 | C26 | C27 | C28 | 2.1° | 0.0° |
| C26 | C25 | C30 | C29 | 2.3° | 0.5° |
| C25 | C26 | C27 | H9 | 177.9° | 180.0° |
| C26 | C25 | C30 | H19 | 177.8° | 179.8° |
| C30 | C25 | C26 | C27 | 2.9° | 0.2° |
| C25 | C30 | C29 | C28 | 0.7° | 0.6° |
| C25 | C30 | C29 | H19 | 180.0° | 179.7° |
| C30 | C25 | C26 | H8 | 177.1° | 179.8° |
| C25 | C30 | C29 | H18 | 179.3° | 179.7° |
| C26 | C27 | C28 | H9 | 180.0° | 180.0° |
| C26 | C27 | C28 | C29 | 0.6° | 0.0° |
| C26 | C27 | C28 | H10 | 179.4° | 180.0° |
| C27 | C28 | C29 | H10 | 180.0° | 180.0° |
| C27 | C28 | C29 | C30 | 0.1° | 0.3° |
| C28 | C27 | C26 | H8 | 177.9° | 180.0° |
| C27 | C28 | C29 | H18 | 179.9° | 180.0° |
| C28 | C29 | C30 | H18 | 180.0° | 179.7° |
| C29 | C28 | C27 | H9 | 179.4° | 180.0° |
| C28 | C29 | C30 | H19 | 179.3° | 179.7° |
| C30 | C29 | C28 | H10 | 179.9° | 179.7° |
| H1 | C13 | C14 | H16 | 15.1° | 23.7° |
| H1 | C13 | C14 | H17 | 142.8° | 155.0° |
| H2 | C13 | C14 | H16 | 113.3° | 107.7° |
| H2 | C13 | C14 | H17 | 14.4° | 23.6° |
| H3 | C15 | C14 | H16 | 113.1° | 107.7° |
| H3 | C15 | C14 | H17 | 14.6° | 23.6° |
| H4 | C15 | C14 | H16 | 15.3° | 23.6° |
| H4 | C15 | C14 | H17 | 142.9° | 154.9° |
| H5 | C17 | C18 | H6 | 0.2° | 0.0° |
| H8 | C26 | C27 | H9 | 2.1° | 0.0° |
| H9 | C27 | C28 | H10 | 0.6° | 0.0° |
| H10 | C28 | C29 | H18 | 0.1° | 0.0° |
| H12 | C6 | H13 | H14 | 120.0° | 120.1° |
| H18 | C29 | C30 | H19 | 0.7° | 0.0° |
