EI3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C2 | C3 | doub | 1.39Å | 1.38Å | Aromatic |
| C2 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.38Å | Aromatic |
| C5 | N6 | sing | 1.33Å | 1.36Å | Aromatic |
| C5 | C14 | sing | 1.48Å | 1.50Å | |
| N6 | C7 | doub | 1.32Å | 1.34Å | Aromatic |
| C14 | N15 | doub | 1.33Å | 1.35Å | Aromatic |
| C14 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| N15 | C16 | sing | 1.32Å | 1.32Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.38Å | Aromatic |
| C17 | C20 | sing | 1.51Å | 1.50Å | |
| C18 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| C20 | H20B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 119.3° | 120.3° |
| C1 | C2 | C7 | 121.4° | 120.3° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H1A | 109.5° | 109.5° |
| C2 | C1 | H1B | 109.4° | 109.5° |
| C3 | C2 | C7 | 119.3° | 119.4° |
| C2 | C3 | C4 | 120.6° | 118.5° |
| C2 | C3 | H3 | 119.7° | 120.8° |
| C2 | C7 | N6 | 119.4° | 120.9° |
| C2 | C7 | H7 | 120.3° | 119.5° |
| C3 | C4 | C5 | 118.6° | 119.1° |
| C4 | C3 | H3 | 119.7° | 120.7° |
| C3 | C4 | H4 | 120.7° | 120.4° |
| C4 | C5 | N6 | 119.2° | 120.6° |
| C4 | C5 | C14 | 121.7° | 119.8° |
| C5 | C4 | H4 | 120.7° | 120.5° |
| N6 | C5 | C14 | 119.1° | 119.7° |
| C5 | N6 | C7 | 122.9° | 121.6° |
| C5 | C14 | N15 | 118.9° | 119.7° |
| C5 | C14 | C19 | 121.6° | 119.8° |
| N6 | C7 | H7 | 120.3° | 119.6° |
| N15 | C14 | C19 | 119.4° | 120.6° |
| C14 | N15 | C16 | 122.2° | 121.6° |
| C14 | C19 | C18 | 119.7° | 119.1° |
| C14 | C19 | H19 | 120.2° | 120.5° |
| N15 | C16 | C17 | 120.2° | 120.9° |
| N15 | C16 | H16 | 119.9° | 119.6° |
| C16 | C17 | C18 | 119.3° | 119.4° |
| C16 | C17 | C20 | 121.6° | 120.3° |
| C17 | C16 | H16 | 119.9° | 119.5° |
| C18 | C17 | C20 | 119.1° | 120.3° |
| C17 | C18 | C19 | 119.2° | 118.5° |
| C17 | C18 | H18 | 120.4° | 120.8° |
| C17 | C20 | H20 | 109.5° | 109.5° |
| C17 | C20 | H20A | 109.5° | 109.5° |
| C17 | C20 | H20B | 109.4° | 109.5° |
| C19 | C18 | H18 | 120.4° | 120.7° |
| C18 | C19 | H19 | 120.2° | 120.4° |
| H1 | C1 | H1A | 109.5° | 109.4° |
| H1 | C1 | H1B | 109.5° | 109.5° |
| H1A | C1 | H1B | 109.5° | 109.5° |
| H20 | C20 | H20A | 109.4° | 109.4° |
| H20 | C20 | H20B | 109.5° | 109.4° |
| H20A | C20 | H20B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C7 | 178.9° | 179.7° |
| C1 | C2 | C3 | C4 | 179.7° | 180.0° |
| C1 | C2 | C7 | N6 | 179.0° | 179.7° |
| C2 | C1 | H1 | H1A | 120.0° | 120.0° |
| C2 | C1 | H1 | H1B | 120.0° | 120.1° |
| C2 | C1 | H1A | H1B | 120.0° | 120.1° |
| C1 | C2 | C3 | H3 | 0.3° | 0.1° |
| C1 | C2 | C7 | H7 | 0.9° | 0.1° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.6° | 0.0° |
| C3 | C2 | C7 | N6 | 0.1° | 0.5° |
| C3 | C2 | C1 | H1 | 89.5° | 90.0° |
| C3 | C2 | C1 | H1A | 150.5° | 150.0° |
| C3 | C2 | C1 | H1B | 30.5° | 30.0° |
| C2 | C3 | C4 | H4 | 179.4° | 180.0° |
| C3 | C2 | C7 | H7 | 179.8° | 179.8° |
| C7 | C2 | C3 | C4 | 0.8° | 0.3° |
| C2 | C7 | N6 | C5 | 0.8° | 0.5° |
| C2 | C7 | N6 | H7 | 180.0° | 179.7° |
| C7 | C2 | C1 | H1 | 89.4° | 90.2° |
| C7 | C2 | C1 | H1A | 30.6° | 29.7° |
| C7 | C2 | C1 | H1B | 150.6° | 149.7° |
| C7 | C2 | C3 | H3 | 179.2° | 179.8° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | N6 | 0.3° | 0.0° |
| C3 | C4 | C5 | C14 | 179.2° | 180.0° |
| C4 | C5 | N6 | C14 | 179.0° | 180.0° |
| C4 | C5 | N6 | C7 | 1.0° | 0.2° |
| C4 | C5 | C14 | N15 | 162.8° | 0.0° |
| C4 | C5 | C14 | C19 | 17.4° | 179.7° |
| C5 | C4 | C3 | H3 | 179.4° | 179.9° |
| N6 | C5 | C14 | N15 | 16.2° | 180.0° |
| N6 | C5 | C14 | C19 | 163.6° | 0.2° |
| N6 | C5 | C4 | H4 | 179.7° | 180.0° |
| C5 | N6 | C7 | H7 | 179.3° | 179.8° |
| C14 | C5 | N6 | C7 | 180.0° | 179.7° |
| C5 | C14 | N15 | C19 | 179.8° | 179.8° |
| C5 | C14 | N15 | C16 | 179.1° | 180.0° |
| C5 | C14 | C19 | C18 | 179.6° | 179.8° |
| C14 | C5 | C4 | H4 | 0.8° | 0.0° |
| C5 | C14 | C19 | H19 | 0.3° | 0.1° |
| C14 | N15 | C16 | C17 | 1.6° | 0.1° |
| N15 | C14 | C19 | C18 | 0.2° | 0.5° |
| C14 | N15 | C16 | H16 | 178.4° | 180.0° |
| N15 | C14 | C19 | H19 | 179.9° | 179.7° |
| C19 | C14 | N15 | C16 | 1.1° | 0.2° |
| C14 | C19 | C18 | C17 | 0.9° | 0.5° |
| C14 | C19 | C18 | H19 | 180.0° | 179.8° |
| C14 | C19 | C18 | H18 | 179.1° | 179.8° |
| N15 | C16 | C17 | H16 | 180.0° | 179.9° |
| N15 | C16 | C17 | C18 | 0.8° | 0.0° |
| N15 | C16 | C17 | C20 | 179.3° | 179.9° |
| C16 | C17 | C18 | C20 | 179.9° | 179.9° |
| C16 | C17 | C18 | C19 | 0.4° | 0.3° |
| C16 | C17 | C18 | H18 | 179.6° | 180.0° |
| C16 | C17 | C20 | H20 | 89.9° | 90.0° |
| C16 | C17 | C20 | H20A | 150.1° | 150.0° |
| C16 | C17 | C20 | H20B | 30.1° | 30.0° |
| C17 | C18 | C19 | H18 | 180.0° | 179.7° |
| C18 | C17 | C16 | H16 | 179.1° | 179.9° |
| C17 | C18 | C19 | H19 | 179.1° | 179.7° |
| C18 | C17 | C20 | H20 | 89.9° | 90.1° |
| C18 | C17 | C20 | H20A | 30.1° | 29.9° |
| C18 | C17 | C20 | H20B | 150.1° | 150.0° |
| C20 | C17 | C18 | C19 | 179.5° | 179.8° |
| C20 | C17 | C16 | H16 | 0.7° | 0.0° |
| C20 | C17 | C18 | H18 | 0.5° | 0.1° |
| C17 | C20 | H20 | H20A | 120.0° | 120.1° |
| C17 | C20 | H20 | H20B | 120.0° | 120.0° |
| C17 | C20 | H20A | H20B | 120.0° | 120.1° |
| H1 | C1 | H1A | H1B | 120.0° | 119.9° |
| H3 | C3 | C4 | H4 | 0.6° | 0.1° |
| H18 | C18 | C19 | H19 | 0.8° | 0.1° |
| H20 | C20 | H20A | H20B | 120.0° | 119.9° |
