EHI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C22 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | C18 | doub | 1.39Å | 1.40Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.40Å | Aromatic |
| C18 | C16 | sing | 1.48Å | 1.49Å | |
| C15 | C16 | doub | 1.36Å | 1.38Å | Aromatic |
| C15 | N14 | sing | 1.37Å | 1.34Å | Aromatic |
| C16 | N17 | sing | 1.35Å | 1.35Å | Aromatic |
| N14 | C24 | sing | 1.47Å | 1.49Å | |
| N14 | C13 | sing | 1.35Å | 1.34Å | Aromatic |
| N17 | C13 | doub | 1.30Å | 1.35Å | Aromatic |
| C13 | C12 | sing | 1.51Å | 1.51Å | |
| C12 | C11 | sing | 1.53Å | 1.52Å | |
| C11 | C8 | sing | 1.51Å | 1.51Å | |
| C8 | N7 | doub | 1.31Å | 1.36Å | Aromatic |
| C8 | N9 | sing | 1.32Å | 1.36Å | Aromatic |
| N7 | N2 | sing | 1.40Å | 1.39Å | Aromatic |
| N9 | C3 | doub | 1.33Å | 1.35Å | Aromatic |
| N2 | C3 | sing | 1.37Å | 1.33Å | Aromatic |
| N2 | C1 | sing | 1.36Å | 1.34Å | Aromatic |
| C3 | C4 | sing | 1.41Å | 1.39Å | Aromatic |
| C1 | C6 | doub | 1.35Å | 1.40Å | Aromatic |
| C4 | C10 | sing | 1.51Å | 1.51Å | |
| C4 | C5 | doub | 1.36Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.08Å | 1.08Å | |
| C24 | H11 | sing | 1.09Å | 1.10Å | |
| C24 | H12 | sing | 1.09Å | 1.10Å | |
| C24 | H13 | sing | 1.09Å | 1.10Å | |
| C23 | H14 | sing | 1.08Å | 1.08Å | |
| C22 | H15 | sing | 1.08Å | 1.08Å | |
| C21 | H16 | sing | 1.08Å | 1.08Å | |
| C20 | H17 | sing | 1.08Å | 1.08Å | |
| C19 | H18 | sing | 1.08Å | 1.08Å | |
| C1 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | C22 | C23 | 120.2° | 120.1° |
| C22 | C21 | C20 | 120.0° | 120.2° |
| C21 | C22 | H15 | 119.9° | 119.9° |
| C22 | C21 | H16 | 120.0° | 119.9° |
| C22 | C23 | C18 | 120.0° | 119.9° |
| C22 | C23 | H14 | 120.0° | 120.1° |
| C23 | C22 | H15 | 119.9° | 120.0° |
| C21 | C20 | C19 | 119.9° | 120.1° |
| C20 | C21 | H16 | 120.0° | 119.8° |
| C21 | C20 | H17 | 120.0° | 119.9° |
| C23 | C18 | C19 | 119.8° | 119.7° |
| C23 | C18 | C16 | 120.4° | 120.1° |
| C18 | C23 | H14 | 120.0° | 120.1° |
| C20 | C19 | C18 | 120.2° | 119.9° |
| C19 | C20 | H17 | 120.0° | 120.0° |
| C20 | C19 | H18 | 119.9° | 120.0° |
| C19 | C18 | C16 | 119.9° | 120.2° |
| C18 | C19 | H18 | 119.9° | 120.1° |
| C18 | C16 | C15 | 126.9° | 126.2° |
| C18 | C16 | N17 | 126.1° | 126.1° |
| C16 | C15 | N14 | 107.7° | 106.7° |
| C15 | C16 | N17 | 107.0° | 107.7° |
| C16 | C15 | H10 | 126.1° | 126.6° |
| C15 | N14 | C24 | 125.5° | 126.3° |
| C15 | N14 | C13 | 108.5° | 107.4° |
| N14 | C15 | H10 | 126.2° | 126.7° |
| C16 | N17 | C13 | 108.2° | 109.2° |
| C24 | N14 | C13 | 126.0° | 126.3° |
| N14 | C24 | H11 | 109.5° | 109.4° |
| N14 | C24 | H12 | 109.5° | 109.5° |
| N14 | C24 | H13 | 109.4° | 109.4° |
| N14 | C13 | N17 | 108.6° | 109.0° |
| N14 | C13 | C12 | 126.2° | 125.5° |
| N17 | C13 | C12 | 125.2° | 125.5° |
| C13 | C12 | C11 | 109.9° | 109.5° |
| C13 | C12 | H8 | 109.4° | 109.5° |
| C13 | C12 | H9 | 109.4° | 109.4° |
| C12 | C11 | C8 | 108.7° | 109.5° |
| C12 | C11 | H4 | 109.7° | 109.5° |
| C12 | C11 | H5 | 109.7° | 109.5° |
| C11 | C12 | H8 | 109.4° | 109.5° |
| C11 | C12 | H9 | 109.4° | 109.5° |
| C11 | C8 | N7 | 125.8° | 125.2° |
| C11 | C8 | N9 | 124.7° | 125.2° |
| C8 | C11 | H4 | 109.7° | 109.5° |
| C8 | C11 | H5 | 109.7° | 109.5° |
| N7 | C8 | N9 | 109.4° | 109.6° |
| C8 | N7 | N2 | 102.7° | 107.1° |
| C8 | N9 | C3 | 109.7° | 109.7° |
| N7 | N2 | C3 | 113.5° | 106.2° |
| N7 | N2 | C1 | 124.1° | 133.2° |
| N9 | C3 | N2 | 104.6° | 107.4° |
| N9 | C3 | C4 | 134.3° | 132.9° |
| C3 | N2 | C1 | 122.4° | 120.6° |
| N2 | C3 | C4 | 121.1° | 119.8° |
| N2 | C1 | C6 | 119.2° | 120.6° |
| N2 | C1 | H19 | 120.4° | 119.7° |
| C3 | C4 | C10 | 120.1° | 120.4° |
| C3 | C4 | C5 | 118.7° | 119.2° |
| C1 | C6 | C5 | 119.7° | 120.2° |
| C1 | C6 | H7 | 120.1° | 119.9° |
| C6 | C1 | H19 | 120.4° | 119.7° |
| C10 | C4 | C5 | 121.3° | 120.4° |
| C4 | C10 | H1 | 109.5° | 109.5° |
| C4 | C10 | H2 | 109.5° | 109.5° |
| C4 | C10 | H3 | 109.5° | 109.5° |
| C4 | C5 | C6 | 118.9° | 119.6° |
| C4 | C5 | H6 | 120.6° | 120.1° |
| C6 | C5 | H6 | 120.5° | 120.2° |
| C5 | C6 | H7 | 120.1° | 119.9° |
| H1 | C10 | H2 | 109.4° | 109.4° |
| H1 | C10 | H3 | 109.5° | 109.5° |
| H2 | C10 | H3 | 109.4° | 109.5° |
| H4 | C11 | H5 | 109.5° | 109.4° |
| H8 | C12 | H9 | 109.5° | 109.5° |
| H11 | C24 | H12 | 109.5° | 109.5° |
| H11 | C24 | H13 | 109.4° | 109.5° |
| H12 | C24 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C21 | C22 | C23 | H15 | 180.0° | 180.0° |
| C22 | C21 | C20 | H16 | 180.0° | 180.0° |
| C21 | C22 | C23 | C18 | 0.2° | 0.0° |
| C22 | C21 | C20 | C19 | 0.2° | 0.0° |
| C21 | C22 | C23 | H14 | 179.8° | 179.9° |
| C22 | C21 | C20 | H17 | 179.8° | 180.0° |
| C23 | C22 | C21 | C20 | 0.3° | 0.0° |
| C22 | C23 | C18 | H14 | 180.0° | 179.9° |
| C22 | C23 | C18 | C19 | 0.0° | 0.1° |
| C22 | C23 | C18 | C16 | 179.9° | 179.8° |
| C23 | C22 | C21 | H16 | 179.7° | 180.0° |
| C21 | C20 | C19 | H17 | 180.0° | 180.0° |
| C21 | C20 | C19 | C18 | 0.1° | 0.1° |
| C20 | C21 | C22 | H15 | 179.7° | 180.0° |
| C21 | C20 | C19 | H18 | 179.9° | 179.7° |
| C23 | C18 | C19 | C20 | 0.0° | 0.1° |
| C23 | C18 | C19 | C16 | 179.8° | 179.7° |
| C23 | C18 | C16 | C15 | 1.3° | 0.2° |
| C23 | C18 | C16 | N17 | 178.9° | 179.6° |
| C18 | C23 | C22 | H15 | 179.8° | 180.0° |
| C23 | C18 | C19 | H18 | 180.0° | 179.7° |
| C20 | C19 | C18 | H18 | 180.0° | 179.8° |
| C20 | C19 | C18 | C16 | 179.9° | 179.8° |
| C19 | C20 | C21 | H16 | 179.7° | 180.0° |
| C19 | C18 | C16 | C15 | 178.5° | 179.8° |
| C19 | C18 | C16 | N17 | 1.3° | 0.0° |
| C19 | C18 | C23 | H14 | 179.9° | 180.0° |
| C18 | C19 | C20 | H17 | 179.9° | 179.9° |
| C18 | C16 | C15 | N17 | 179.8° | 179.8° |
| C18 | C16 | C15 | N14 | 179.9° | 179.8° |
| C18 | C16 | N17 | C13 | 179.8° | 180.0° |
| C18 | C16 | C15 | H10 | 0.1° | 0.1° |
| C16 | C18 | C23 | H14 | 0.1° | 0.3° |
| C16 | C18 | C19 | H18 | 0.2° | 0.0° |
| C16 | C15 | N14 | H10 | 180.0° | 179.9° |
| C16 | C15 | N14 | C24 | 179.9° | 179.9° |
| C16 | C15 | N14 | C13 | 0.1° | 0.2° |
| C15 | C16 | N17 | C13 | 0.0° | 0.1° |
| N14 | C15 | C16 | N17 | 0.1° | 0.0° |
| C15 | N14 | C24 | C13 | 180.0° | 180.0° |
| C15 | N14 | C13 | N17 | 0.1° | 0.3° |
| C15 | N14 | C13 | C12 | 180.0° | 179.9° |
| C15 | N14 | C24 | H11 | 180.0° | 89.9° |
| C15 | N14 | C24 | H12 | 60.0° | 150.1° |
| C15 | N14 | C24 | H13 | 60.0° | 30.1° |
| C16 | N17 | C13 | N14 | 0.1° | 0.3° |
| C16 | N17 | C13 | C12 | 179.9° | 180.0° |
| N17 | C16 | C15 | H10 | 179.9° | 179.9° |
| C24 | N14 | C13 | N17 | 179.9° | 179.8° |
| C24 | N14 | C13 | C12 | 0.1° | 0.0° |
| C24 | N14 | C15 | H10 | 0.1° | 0.0° |
| N14 | C24 | H11 | H12 | 120.0° | 120.0° |
| N14 | C24 | H11 | H13 | 120.0° | 119.9° |
| N14 | C24 | H12 | H13 | 120.0° | 120.0° |
| N14 | C13 | N17 | C12 | 179.8° | 179.8° |
| N14 | C13 | C12 | C11 | 101.8° | 90.0° |
| N14 | C13 | C12 | H8 | 138.1° | 30.1° |
| N14 | C13 | C12 | H9 | 18.2° | 150.0° |
| C13 | N14 | C15 | H10 | 179.9° | 180.0° |
| C13 | N14 | C24 | H11 | 0.0° | 90.0° |
| C13 | N14 | C24 | H12 | 120.0° | 30.0° |
| C13 | N14 | C24 | H13 | 120.0° | 150.0° |
| N17 | C13 | C12 | C11 | 78.3° | 90.3° |
| N17 | C13 | C12 | H8 | 41.7° | 149.7° |
| N17 | C13 | C12 | H9 | 161.6° | 29.7° |
| C13 | C12 | C11 | H8 | 120.0° | 120.0° |
| C13 | C12 | C11 | H9 | 120.0° | 120.0° |
| C13 | C12 | C11 | C8 | 172.0° | 180.0° |
| C13 | C12 | C11 | H4 | 52.1° | 60.0° |
| C13 | C12 | C11 | H5 | 68.1° | 59.9° |
| C13 | C12 | H8 | H9 | 119.8° | 119.9° |
| C12 | C11 | C8 | H4 | 119.9° | 120.0° |
| C12 | C11 | C8 | H5 | 119.9° | 120.0° |
| C12 | C11 | C8 | N7 | 131.1° | 90.0° |
| C12 | C11 | C8 | N9 | 48.7° | 89.7° |
| C12 | C11 | H4 | H5 | 120.3° | 120.0° |
| C11 | C12 | H8 | H9 | 119.8° | 120.0° |
| C11 | C8 | N7 | N9 | 179.8° | 179.7° |
| C11 | C8 | N7 | N2 | 179.9° | 180.0° |
| C11 | C8 | N9 | C3 | 179.8° | 179.8° |
| C8 | C11 | H4 | H5 | 120.4° | 120.0° |
| C8 | C11 | C12 | H8 | 68.0° | 60.0° |
| C8 | C11 | C12 | H9 | 51.9° | 60.0° |
| N7 | C8 | N9 | C3 | 0.0° | 0.5° |
| C8 | N7 | N2 | C3 | 0.0° | 0.0° |
| C8 | N7 | N2 | C1 | 180.0° | 179.9° |
| N7 | C8 | C11 | H4 | 11.2° | 30.1° |
| N7 | C8 | C11 | H5 | 109.0° | 150.0° |
| N9 | C8 | N7 | N2 | 0.0° | 0.3° |
| C8 | N9 | C3 | N2 | 0.0° | 0.4° |
| C8 | N9 | C3 | C4 | 179.9° | 179.9° |
| N9 | C8 | C11 | H4 | 168.6° | 150.3° |
| N9 | C8 | C11 | H5 | 71.2° | 30.3° |
| N7 | N2 | C3 | N9 | 0.0° | 0.2° |
| N7 | N2 | C3 | C1 | 179.9° | 180.0° |
| N7 | N2 | C3 | C4 | 179.9° | 180.0° |
| N7 | N2 | C1 | C6 | 180.0° | 180.0° |
| N7 | N2 | C1 | H19 | 0.0° | 0.0° |
| N9 | C3 | N2 | C4 | 180.0° | 179.7° |
| N9 | C3 | N2 | C1 | 180.0° | 179.8° |
| N9 | C3 | C4 | C10 | 0.2° | 0.4° |
| N9 | C3 | C4 | C5 | 179.9° | 179.6° |
| C3 | N2 | C1 | C6 | 0.0° | 0.1° |
| N2 | C3 | C4 | C10 | 179.8° | 180.0° |
| N2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C3 | N2 | C1 | H19 | 180.0° | 180.0° |
| C1 | N2 | C3 | C4 | 0.0° | 0.0° |
| N2 | C1 | C6 | H19 | 180.0° | 179.9° |
| N2 | C1 | C6 | C5 | 0.0° | 0.0° |
| N2 | C1 | C6 | H7 | 180.0° | 180.0° |
| C3 | C4 | C10 | C5 | 179.7° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C3 | C4 | C10 | H1 | 90.2° | 90.0° |
| C3 | C4 | C10 | H2 | 149.9° | 150.0° |
| C3 | C4 | C10 | H3 | 29.9° | 30.0° |
| C3 | C4 | C5 | H6 | 179.8° | 179.9° |
| C1 | C6 | C5 | C4 | 0.1° | 0.0° |
| C1 | C6 | C5 | H7 | 180.0° | 180.0° |
| C1 | C6 | C5 | H6 | 179.9° | 179.9° |
| C10 | C4 | C5 | C6 | 179.9° | 179.9° |
| C4 | C10 | H1 | H2 | 120.0° | 120.0° |
| C4 | C10 | H1 | H3 | 120.0° | 120.1° |
| C4 | C10 | H2 | H3 | 120.0° | 120.0° |
| C10 | C4 | C5 | H6 | 0.1° | 0.1° |
| C4 | C5 | C6 | H6 | 180.0° | 179.9° |
| C5 | C4 | C10 | H1 | 90.1° | 90.0° |
| C5 | C4 | C10 | H2 | 29.9° | 30.0° |
| C5 | C4 | C10 | H3 | 149.8° | 150.0° |
| C4 | C5 | C6 | H7 | 179.9° | 180.0° |
| C5 | C6 | C1 | H19 | 180.0° | 180.0° |
| H1 | C10 | H2 | H3 | 120.0° | 120.0° |
| H4 | C11 | C12 | H8 | 172.1° | 60.0° |
| H4 | C11 | C12 | H9 | 67.9° | 180.0° |
| H5 | C11 | C12 | H8 | 51.9° | 180.0° |
| H5 | C11 | C12 | H9 | 171.8° | 60.0° |
| H6 | C5 | C6 | H7 | 0.1° | 0.1° |
| H7 | C6 | C1 | H19 | 0.0° | 0.0° |
| H11 | C24 | H12 | H13 | 120.0° | 120.1° |
| H14 | C23 | C22 | H15 | 0.2° | 0.1° |
| H15 | C22 | C21 | H16 | 0.3° | 0.0° |
| H16 | C21 | C20 | H17 | 0.3° | 0.0° |
| H17 | C20 | C19 | H18 | 0.1° | 0.3° |
