E8I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N8 | C1 | sing | 1.39Å | 1.45Å | |
| N9 | C1 | doub | 1.32Å | 1.39Å | Aromatic |
| N9 | C3 | sing | 1.33Å | 1.40Å | Aromatic |
| C39 | C38 | doub | 1.38Å | 1.38Å | Aromatic |
| C39 | C40 | sing | 1.38Å | 1.41Å | Aromatic |
| C1 | N10 | sing | 1.33Å | 1.39Å | Aromatic |
| C38 | C37 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | N7 | sing | 1.37Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.41Å | 1.39Å | Aromatic |
| N7 | C6 | sing | 1.37Å | 1.39Å | Aromatic |
| C40 | C35 | doub | 1.38Å | 1.39Å | Aromatic |
| N10 | C2 | doub | 1.33Å | 1.39Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C21 | sing | 1.39Å | 1.40Å | Aromatic |
| C23 | C18 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | C2 | sing | 1.40Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.46Å | 1.40Å | Aromatic |
| C2 | O17 | sing | 1.35Å | 1.38Å | |
| C6 | C5 | doub | 1.34Å | 1.39Å | Aromatic |
| N24 | C21 | sing | 1.40Å | 1.44Å | |
| N24 | C25 | sing | 1.35Å | 1.44Å | |
| C37 | C36 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C20 | doub | 1.39Å | 1.40Å | Aromatic |
| C35 | C36 | sing | 1.38Å | 1.40Å | Aromatic |
| C35 | C34 | sing | 1.51Å | 1.53Å | |
| C31 | C34 | sing | 1.53Å | 1.51Å | |
| C31 | C28 | sing | 1.53Å | 1.53Å | |
| C18 | O17 | sing | 1.36Å | 1.37Å | |
| C18 | C19 | doub | 1.39Å | 1.40Å | Aromatic |
| N27 | C25 | sing | 1.35Å | 1.44Å | |
| N27 | C28 | sing | 1.47Å | 1.44Å | |
| C25 | O26 | doub | 1.22Å | 1.21Å | |
| C28 | C30 | sing | 1.51Å | 1.53Å | |
| C20 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| O33 | C30 | doub | 1.21Å | 1.26Å | |
| C30 | O32 | sing | 1.34Å | 1.26Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| N7 | H3 | sing | 0.97Å | 1.00Å | |
| N8 | H4 | sing | 0.97Å | 1.00Å | |
| N8 | H5 | sing | 0.97Å | 1.00Å | |
| C19 | H6 | sing | 1.08Å | 1.08Å | |
| C20 | H7 | sing | 1.08Å | 1.08Å | |
| C22 | H8 | sing | 1.08Å | 1.08Å | |
| C23 | H9 | sing | 1.08Å | 1.08Å | |
| C28 | H10 | sing | 1.09Å | 1.10Å | |
| C31 | H11 | sing | 1.09Å | 1.10Å | |
| C31 | H12 | sing | 1.09Å | 1.10Å | |
| C34 | H13 | sing | 1.09Å | 1.10Å | |
| C34 | H14 | sing | 1.09Å | 1.10Å | |
| C36 | H15 | sing | 1.08Å | 1.08Å | |
| C37 | H16 | sing | 1.08Å | 1.08Å | |
| C38 | H17 | sing | 1.08Å | 1.08Å | |
| C39 | H18 | sing | 1.08Å | 1.08Å | |
| C40 | H19 | sing | 1.08Å | 1.08Å | |
| N24 | H20 | sing | 0.97Å | 1.00Å | |
| N27 | H21 | sing | 0.97Å | 1.00Å | |
| O32 | H22 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N8 | C1 | N9 | 121.0° | 118.7° |
| N8 | C1 | N10 | 118.9° | 118.8° |
| C1 | N8 | H4 | 109.5° | 120.0° |
| C1 | N8 | H5 | 109.4° | 120.0° |
| C1 | N9 | C3 | 121.0° | 120.6° |
| N9 | C1 | N10 | 120.1° | 122.5° |
| N9 | C3 | N7 | 134.4° | 134.2° |
| N9 | C3 | C4 | 119.1° | 118.6° |
| C38 | C39 | C40 | 119.9° | 120.0° |
| C39 | C38 | C37 | 119.6° | 120.0° |
| C39 | C38 | H17 | 120.2° | 120.0° |
| C38 | C39 | H18 | 120.1° | 120.0° |
| C39 | C40 | C35 | 120.3° | 120.0° |
| C40 | C39 | H18 | 120.0° | 120.0° |
| C39 | C40 | H19 | 119.8° | 119.9° |
| C1 | N10 | C2 | 118.6° | 121.0° |
| C38 | C37 | C36 | 120.7° | 120.0° |
| C38 | C37 | H16 | 119.6° | 120.0° |
| C37 | C38 | H17 | 120.2° | 120.0° |
| N7 | C3 | C4 | 106.5° | 107.2° |
| C3 | N7 | C6 | 109.8° | 110.0° |
| C3 | N7 | H3 | 125.1° | 125.0° |
| C3 | C4 | C2 | 119.3° | 118.8° |
| C3 | C4 | C5 | 109.0° | 106.2° |
| N7 | C6 | C5 | 107.1° | 109.8° |
| N7 | C6 | H2 | 126.4° | 125.0° |
| C6 | N7 | H3 | 125.1° | 125.0° |
| C40 | C35 | C36 | 119.8° | 120.0° |
| C40 | C35 | C34 | 120.2° | 120.0° |
| C35 | C40 | H19 | 119.8° | 120.0° |
| N10 | C2 | C4 | 121.8° | 118.5° |
| N10 | C2 | O17 | 122.7° | 120.7° |
| C23 | C22 | C21 | 120.2° | 120.0° |
| C22 | C23 | C18 | 118.0° | 120.0° |
| C23 | C22 | H8 | 119.9° | 120.0° |
| C22 | C23 | H9 | 121.0° | 119.9° |
| C22 | C21 | N24 | 116.1° | 120.0° |
| C22 | C21 | C20 | 122.1° | 120.0° |
| C21 | C22 | H8 | 119.9° | 120.0° |
| C23 | C18 | O17 | 119.8° | 120.0° |
| C23 | C18 | C19 | 121.9° | 120.0° |
| C18 | C23 | H9 | 121.0° | 120.0° |
| C2 | C4 | C5 | 131.7° | 135.0° |
| C4 | C2 | O17 | 115.4° | 120.8° |
| C4 | C5 | C6 | 107.6° | 106.8° |
| C4 | C5 | H1 | 126.2° | 126.6° |
| C2 | O17 | C18 | 117.5° | 118.0° |
| C6 | C5 | H1 | 126.2° | 126.6° |
| C5 | C6 | H2 | 126.5° | 125.1° |
| C21 | N24 | C25 | 117.5° | 120.0° |
| N24 | C21 | C20 | 121.8° | 120.0° |
| C21 | N24 | H20 | 121.3° | 120.0° |
| N24 | C25 | N27 | 118.3° | 120.0° |
| N24 | C25 | O26 | 120.4° | 120.0° |
| C25 | N24 | H20 | 121.3° | 120.0° |
| C37 | C36 | C35 | 119.5° | 120.0° |
| C37 | C36 | H15 | 120.2° | 120.0° |
| C36 | C37 | H16 | 119.6° | 120.0° |
| C21 | C20 | C19 | 117.6° | 119.9° |
| C21 | C20 | H7 | 121.2° | 120.0° |
| C36 | C35 | C34 | 120.0° | 120.0° |
| C35 | C36 | H15 | 120.2° | 119.9° |
| C35 | C34 | C31 | 113.3° | 109.5° |
| C35 | C34 | H13 | 108.5° | 109.4° |
| C35 | C34 | H14 | 108.5° | 109.5° |
| C34 | C31 | C28 | 111.5° | 109.4° |
| C34 | C31 | H11 | 109.0° | 109.5° |
| C34 | C31 | H12 | 109.0° | 109.5° |
| C31 | C34 | H13 | 108.5° | 109.5° |
| C31 | C34 | H14 | 108.5° | 109.5° |
| C31 | C28 | N27 | 107.7° | 109.5° |
| C31 | C28 | C30 | 111.0° | 109.5° |
| C31 | C28 | H10 | 108.8° | 109.5° |
| C28 | C31 | H11 | 109.0° | 109.5° |
| C28 | C31 | H12 | 109.0° | 109.5° |
| O17 | C18 | C19 | 118.2° | 120.0° |
| C18 | C19 | C20 | 120.1° | 120.1° |
| C18 | C19 | H6 | 120.0° | 120.0° |
| C25 | N27 | C28 | 119.6° | 120.0° |
| N27 | C25 | O26 | 121.3° | 120.0° |
| C25 | N27 | H21 | 120.2° | 120.1° |
| N27 | C28 | C30 | 110.4° | 109.4° |
| N27 | C28 | H10 | 110.1° | 109.5° |
| C28 | N27 | H21 | 120.2° | 120.0° |
| C28 | C30 | O33 | 120.7° | 120.1° |
| C28 | C30 | O32 | 118.0° | 120.0° |
| C30 | C28 | H10 | 108.8° | 109.5° |
| C20 | C19 | H6 | 119.9° | 119.9° |
| C19 | C20 | H7 | 121.2° | 120.1° |
| O33 | C30 | O32 | 121.3° | 120.0° |
| C30 | O32 | H22 | 109.5° | 117.0° |
| H4 | N8 | H5 | 109.5° | 120.1° |
| H11 | C31 | H12 | 109.4° | 109.5° |
| H13 | C34 | H14 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N8 | C1 | N9 | N10 | 178.7° | 179.7° |
| N8 | C1 | N9 | C3 | 179.9° | 179.7° |
| N8 | C1 | N10 | C2 | 179.9° | 180.0° |
| C1 | N8 | H4 | H5 | 120.0° | 180.0° |
| C1 | N9 | C3 | N7 | 179.8° | 179.5° |
| C1 | N9 | C3 | C4 | 0.3° | 0.5° |
| N9 | C1 | N10 | C2 | 1.4° | 0.3° |
| N9 | C1 | N8 | H4 | 0.0° | 179.7° |
| N9 | C1 | N8 | H5 | 120.0° | 0.3° |
| C3 | N9 | C1 | N10 | 1.2° | 0.0° |
| N9 | C3 | N7 | C4 | 179.6° | 179.1° |
| N9 | C3 | N7 | C6 | 179.9° | 179.1° |
| N9 | C3 | C4 | C2 | 0.5° | 0.7° |
| N9 | C3 | C4 | C5 | 179.7° | 179.2° |
| N9 | C3 | N7 | H3 | 0.1° | 1.0° |
| C38 | C39 | C40 | H18 | 180.0° | 179.8° |
| C39 | C38 | C37 | H17 | 180.0° | 180.0° |
| C38 | C39 | C40 | C35 | 0.4° | 0.5° |
| C39 | C38 | C37 | C36 | 1.2° | 0.0° |
| C39 | C38 | C37 | H16 | 178.8° | 180.0° |
| C38 | C39 | C40 | H19 | 179.7° | 180.0° |
| C40 | C39 | C38 | C37 | 0.9° | 0.3° |
| C39 | C40 | C35 | H19 | 180.0° | 179.4° |
| C39 | C40 | C35 | C36 | 0.1° | 0.5° |
| C39 | C40 | C35 | C34 | 179.9° | 179.7° |
| C40 | C39 | C38 | H17 | 179.2° | 179.8° |
| C1 | N10 | C2 | C4 | 0.6° | 0.0° |
| C1 | N10 | C2 | O17 | 178.5° | 180.0° |
| N10 | C1 | N8 | H4 | 178.7° | 0.0° |
| N10 | C1 | N8 | H5 | 61.3° | 180.0° |
| C38 | C37 | C36 | H16 | 180.0° | 180.0° |
| C38 | C37 | C36 | C35 | 1.0° | 0.0° |
| C38 | C37 | C36 | H15 | 179.1° | 180.0° |
| C37 | C38 | C39 | H18 | 179.1° | 180.0° |
| C3 | N7 | C6 | H3 | 180.0° | 180.0° |
| N7 | C3 | C4 | C2 | 179.2° | 180.0° |
| N7 | C3 | C4 | C5 | 0.0° | 0.0° |
| C3 | N7 | C6 | C5 | 0.8° | 0.0° |
| C3 | N7 | C6 | H2 | 179.2° | 180.0° |
| C4 | C3 | N7 | C6 | 0.5° | 0.0° |
| C3 | C4 | C2 | N10 | 0.3° | 0.5° |
| C3 | C4 | C2 | C5 | 179.0° | 179.9° |
| C3 | C4 | C2 | O17 | 179.4° | 179.5° |
| C3 | C4 | C5 | C6 | 0.5° | 0.0° |
| C3 | C4 | C5 | H1 | 179.6° | 179.9° |
| C4 | C3 | N7 | H3 | 179.5° | 179.9° |
| N7 | C6 | C5 | C4 | 0.8° | 0.0° |
| N7 | C6 | C5 | H2 | 180.0° | 180.0° |
| N7 | C6 | C5 | H1 | 179.3° | 179.9° |
| C40 | C35 | C36 | C37 | 0.4° | 0.2° |
| C40 | C35 | C36 | C34 | 179.7° | 179.8° |
| C40 | C35 | C34 | C31 | 30.7° | 90.2° |
| C40 | C35 | C34 | H13 | 151.3° | 149.8° |
| C40 | C35 | C34 | H14 | 89.9° | 29.7° |
| C40 | C35 | C36 | H15 | 179.6° | 179.7° |
| C35 | C40 | C39 | H18 | 179.6° | 179.7° |
| N10 | C2 | C4 | O17 | 179.1° | 180.0° |
| N10 | C2 | C4 | C5 | 179.3° | 179.4° |
| N10 | C2 | O17 | C18 | 24.5° | 5.0° |
| C23 | C22 | C21 | H8 | 180.0° | 179.6° |
| C22 | C23 | C18 | H9 | 180.0° | 179.5° |
| C23 | C22 | C21 | N24 | 179.2° | 179.8° |
| C23 | C22 | C21 | C20 | 0.9° | 0.2° |
| C22 | C23 | C18 | O17 | 178.0° | 179.8° |
| C22 | C23 | C18 | C19 | 1.5° | 0.5° |
| C21 | C22 | C23 | C18 | 0.3° | 0.5° |
| C22 | C21 | N24 | C20 | 178.3° | 180.0° |
| C22 | C21 | N24 | C25 | 117.8° | 144.9° |
| C22 | C21 | C20 | C19 | 0.8° | 0.0° |
| C22 | C21 | C20 | H7 | 179.1° | 180.0° |
| C21 | C22 | C23 | H9 | 179.7° | 180.0° |
| C22 | C21 | N24 | H20 | 62.2° | 35.0° |
| C23 | C18 | O17 | C2 | 60.7° | 105.2° |
| C23 | C18 | O17 | C19 | 176.6° | 179.7° |
| C23 | C18 | C19 | C20 | 1.5° | 0.3° |
| C23 | C18 | C19 | H6 | 178.5° | 179.8° |
| C18 | C23 | C22 | H8 | 179.7° | 179.9° |
| C2 | C4 | C5 | C6 | 179.6° | 180.0° |
| C4 | C2 | O17 | C18 | 156.3° | 175.0° |
| C2 | C4 | C5 | H1 | 0.5° | 0.1° |
| C5 | C4 | C2 | O17 | 1.5° | 0.6° |
| C4 | C5 | C6 | H1 | 180.0° | 179.9° |
| C4 | C5 | C6 | H2 | 179.2° | 179.9° |
| C2 | O17 | C18 | C19 | 122.7° | 75.1° |
| C5 | C6 | N7 | H3 | 179.2° | 180.0° |
| C21 | N24 | C25 | H20 | 180.0° | 179.9° |
| C21 | N24 | C25 | N27 | 178.8° | 175.4° |
| C21 | N24 | C25 | O26 | 1.9° | 4.6° |
| N24 | C21 | C20 | C19 | 179.1° | 180.0° |
| N24 | C21 | C20 | H7 | 0.9° | 0.0° |
| N24 | C21 | C22 | H8 | 0.8° | 0.2° |
| C25 | N24 | C21 | C20 | 60.5° | 35.1° |
| N24 | C25 | N27 | O26 | 179.3° | 180.0° |
| N24 | C25 | N27 | C28 | 179.5° | 180.0° |
| N24 | C25 | N27 | H21 | 0.5° | 0.1° |
| C37 | C36 | C35 | H15 | 180.0° | 180.0° |
| C37 | C36 | C35 | C34 | 179.8° | 180.0° |
| C36 | C37 | C38 | H17 | 178.8° | 180.0° |
| C21 | C20 | C19 | C18 | 0.3° | 0.0° |
| C21 | C20 | C19 | H7 | 180.0° | 180.0° |
| C21 | C20 | C19 | H6 | 179.7° | 180.0° |
| C20 | C21 | C22 | H8 | 179.1° | 179.8° |
| C20 | C21 | N24 | H20 | 119.5° | 144.9° |
| C36 | C35 | C34 | C31 | 149.0° | 90.0° |
| C36 | C35 | C34 | H13 | 28.5° | 30.0° |
| C36 | C35 | C34 | H14 | 90.4° | 150.0° |
| C35 | C36 | C37 | H16 | 179.0° | 180.0° |
| C36 | C35 | C40 | H19 | 179.9° | 180.0° |
| C35 | C34 | C31 | H13 | 120.6° | 120.0° |
| C35 | C34 | C31 | H14 | 120.6° | 120.0° |
| C35 | C34 | C31 | C28 | 165.0° | 180.0° |
| C35 | C34 | C31 | H11 | 74.6° | 60.0° |
| C35 | C34 | C31 | H12 | 44.7° | 60.0° |
| C35 | C34 | H13 | H14 | 118.3° | 120.0° |
| C34 | C35 | C36 | H15 | 0.1° | 0.0° |
| C34 | C35 | C40 | H19 | 0.1° | 0.2° |
| C34 | C31 | C28 | H11 | 120.3° | 120.0° |
| C34 | C31 | C28 | H12 | 120.3° | 120.0° |
| C34 | C31 | C28 | N27 | 178.6° | 65.1° |
| C34 | C31 | C28 | C30 | 60.4° | 175.0° |
| C34 | C31 | C28 | H10 | 59.3° | 55.0° |
| C34 | C31 | H11 | H12 | 119.1° | 120.0° |
| C31 | C34 | H13 | H14 | 118.2° | 120.0° |
| C31 | C28 | N27 | C25 | 141.4° | 155.0° |
| C31 | C28 | N27 | C30 | 121.3° | 119.9° |
| C31 | C28 | N27 | H10 | 118.5° | 120.1° |
| C31 | C28 | C30 | H10 | 119.7° | 120.0° |
| C31 | C28 | C30 | O33 | 90.2° | 119.9° |
| C31 | C28 | C30 | O32 | 88.9° | 60.1° |
| C28 | C31 | H11 | H12 | 119.1° | 120.0° |
| C28 | C31 | C34 | H13 | 44.4° | 60.0° |
| C28 | C31 | C34 | H14 | 74.4° | 60.0° |
| C31 | C28 | N27 | H21 | 38.6° | 24.9° |
| O17 | C18 | C19 | C20 | 178.1° | 180.0° |
| O17 | C18 | C19 | H6 | 1.9° | 0.1° |
| O17 | C18 | C23 | H9 | 2.0° | 0.3° |
| C18 | C19 | C20 | H6 | 180.0° | 179.9° |
| C18 | C19 | C20 | H7 | 179.7° | 179.9° |
| C19 | C18 | C23 | H9 | 178.5° | 180.0° |
| C25 | N27 | C28 | H21 | 180.0° | 179.9° |
| C25 | N27 | C28 | C30 | 97.3° | 85.1° |
| C25 | N27 | C28 | H10 | 22.9° | 34.9° |
| N27 | C25 | N24 | H20 | 1.2° | 4.5° |
| C28 | N27 | C25 | O26 | 1.1° | 0.1° |
| N27 | C28 | C30 | H10 | 121.0° | 120.0° |
| N27 | C28 | C30 | O33 | 29.1° | 0.0° |
| N27 | C28 | C30 | O32 | 151.7° | 180.0° |
| N27 | C28 | C31 | H11 | 61.1° | 54.9° |
| N27 | C28 | C31 | H12 | 58.3° | 175.0° |
| O26 | C25 | N24 | H20 | 178.1° | 175.5° |
| O26 | C25 | N27 | H21 | 178.9° | 180.0° |
| C28 | C30 | O33 | O32 | 179.1° | 180.0° |
| C30 | C28 | C31 | H11 | 59.9° | 65.0° |
| C30 | C28 | C31 | H12 | 179.3° | 55.1° |
| C30 | C28 | N27 | H21 | 82.7° | 95.0° |
| C28 | C30 | O32 | H22 | 179.1° | 180.0° |
| O33 | C30 | C28 | H10 | 150.1° | 120.0° |
| O33 | C30 | O32 | H22 | 0.0° | 0.0° |
| O32 | C30 | C28 | H10 | 30.8° | 60.0° |
| H1 | C5 | C6 | H2 | 0.8° | 0.0° |
| H2 | C6 | N7 | H3 | 0.8° | 0.0° |
| H6 | C19 | C20 | H7 | 0.3° | 0.0° |
| H8 | C22 | C23 | H9 | 0.3° | 0.4° |
| H10 | C28 | C31 | H11 | 179.6° | 175.0° |
| H10 | C28 | C31 | H12 | 61.0° | 65.0° |
| H10 | C28 | N27 | H21 | 157.1° | 145.0° |
| H11 | C31 | C34 | H13 | 164.8° | 179.9° |
| H11 | C31 | C34 | H14 | 46.0° | 60.0° |
| H12 | C31 | C34 | H13 | 75.9° | 59.9° |
| H12 | C31 | C34 | H14 | 165.3° | 180.0° |
| H15 | C36 | C37 | H16 | 1.0° | 0.0° |
| H16 | C37 | C38 | H17 | 1.2° | 0.0° |
| H17 | C38 | C39 | H18 | 0.9° | 0.0° |
| H18 | C39 | C40 | H19 | 0.4° | 0.2° |
