EHH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N22 | C21 | sing | 1.47Å | 1.49Å | |
| C21 | C16 | sing | 1.51Å | 1.50Å | |
| C16 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C19 | sing | 1.51Å | 1.51Å | |
| C14 | C8 | doub | 1.40Å | 1.42Å | Aromatic |
| C18 | C8 | sing | 1.39Å | 1.41Å | Aromatic |
| C18 | C20 | sing | 1.51Å | 1.51Å | |
| C8 | C3 | sing | 1.48Å | 1.49Å | |
| C3 | N4 | sing | 1.35Å | 1.39Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| N4 | C5 | doub | 1.30Å | 1.31Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C7 | sing | 1.40Å | 1.39Å | Aromatic |
| C10 | N11 | sing | 1.32Å | 1.34Å | Aromatic |
| C2 | C7 | sing | 1.48Å | 1.48Å | |
| C2 | N1 | sing | 1.38Å | 1.41Å | Aromatic |
| C7 | C13 | doub | 1.40Å | 1.39Å | Aromatic |
| N11 | C12 | doub | 1.32Å | 1.34Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | N1 | sing | 1.35Å | 1.35Å | Aromatic |
| N1 | C6 | sing | 1.46Å | 1.46Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| C17 | H8 | sing | 1.08Å | 1.08Å | |
| C20 | H9 | sing | 1.09Å | 1.10Å | |
| C20 | H10 | sing | 1.09Å | 1.10Å | |
| C20 | H11 | sing | 1.09Å | 1.10Å | |
| C21 | H12 | sing | 1.09Å | 1.10Å | |
| C21 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.08Å | 1.08Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| C9 | H18 | sing | 1.08Å | 1.08Å | |
| N22 | H19 | sing | 1.01Å | 1.00Å | |
| N22 | H20 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N22 | C21 | C16 | 112.2° | 109.5° |
| N22 | C21 | H12 | 108.8° | 109.4° |
| N22 | C21 | H13 | 108.8° | 109.5° |
| C21 | N22 | H19 | 109.5° | 111.0° |
| C21 | N22 | H20 | 109.5° | 111.0° |
| C21 | C16 | C15 | 120.7° | 119.9° |
| C21 | C16 | C17 | 121.1° | 119.8° |
| C16 | C21 | H12 | 108.8° | 109.5° |
| C16 | C21 | H13 | 108.8° | 109.5° |
| C15 | C16 | C17 | 118.3° | 120.3° |
| C16 | C15 | C14 | 122.3° | 120.1° |
| C16 | C15 | H7 | 118.8° | 119.9° |
| C16 | C17 | C18 | 122.2° | 120.1° |
| C16 | C17 | H8 | 118.9° | 120.0° |
| C15 | C14 | C19 | 118.1° | 120.1° |
| C15 | C14 | C8 | 118.5° | 119.8° |
| C14 | C15 | H7 | 118.9° | 119.9° |
| C17 | C18 | C8 | 118.5° | 119.9° |
| C17 | C18 | C20 | 118.4° | 120.0° |
| C18 | C17 | H8 | 118.9° | 120.0° |
| C19 | C14 | C8 | 123.4° | 120.1° |
| C14 | C19 | H15 | 109.5° | 109.5° |
| C14 | C19 | H16 | 109.5° | 109.5° |
| C14 | C19 | H17 | 109.5° | 109.5° |
| C14 | C8 | C18 | 120.2° | 119.7° |
| C14 | C8 | C3 | 120.1° | 120.1° |
| C8 | C18 | C20 | 123.1° | 120.1° |
| C18 | C8 | C3 | 119.7° | 120.1° |
| C18 | C20 | H9 | 109.5° | 109.4° |
| C18 | C20 | H10 | 109.5° | 109.4° |
| C18 | C20 | H11 | 109.4° | 109.5° |
| C8 | C3 | N4 | 118.9° | 126.3° |
| C8 | C3 | C2 | 131.1° | 126.3° |
| N4 | C3 | C2 | 109.9° | 107.4° |
| C3 | N4 | C5 | 105.4° | 109.5° |
| C3 | C2 | C7 | 130.8° | 126.9° |
| C3 | C2 | N1 | 105.2° | 106.2° |
| N4 | C5 | N1 | 113.3° | 109.6° |
| N4 | C5 | H1 | 123.3° | 125.2° |
| C10 | C9 | C7 | 118.7° | 119.0° |
| C9 | C10 | N11 | 123.6° | 120.9° |
| C9 | C10 | H5 | 118.2° | 119.6° |
| C10 | C9 | H18 | 120.6° | 120.5° |
| C9 | C7 | C2 | 120.6° | 121.0° |
| C9 | C7 | C13 | 118.2° | 118.1° |
| C7 | C9 | H18 | 120.6° | 120.5° |
| C10 | N11 | C12 | 117.1° | 122.1° |
| N11 | C10 | H5 | 118.2° | 119.5° |
| C7 | C2 | N1 | 124.0° | 126.9° |
| C2 | C7 | C13 | 121.1° | 120.9° |
| C2 | N1 | C5 | 106.0° | 107.3° |
| C2 | N1 | C6 | 128.0° | 126.3° |
| C7 | C13 | C12 | 118.7° | 119.0° |
| C7 | C13 | H6 | 120.6° | 120.5° |
| N11 | C12 | C13 | 123.6° | 120.9° |
| N11 | C12 | H14 | 118.2° | 119.5° |
| C12 | C13 | H6 | 120.6° | 120.5° |
| C13 | C12 | H14 | 118.2° | 119.6° |
| C5 | N1 | C6 | 125.9° | 126.3° |
| N1 | C5 | H1 | 123.3° | 125.3° |
| N1 | C6 | H2 | 109.5° | 109.5° |
| N1 | C6 | H3 | 109.5° | 109.5° |
| N1 | C6 | H4 | 109.4° | 109.5° |
| H2 | C6 | H3 | 109.4° | 109.4° |
| H2 | C6 | H4 | 109.5° | 109.5° |
| H3 | C6 | H4 | 109.5° | 109.5° |
| H9 | C20 | H10 | 109.5° | 109.5° |
| H9 | C20 | H11 | 109.5° | 109.5° |
| H10 | C20 | H11 | 109.5° | 109.5° |
| H12 | C21 | H13 | 109.5° | 109.5° |
| H15 | C19 | H16 | 109.4° | 109.4° |
| H15 | C19 | H17 | 109.5° | 109.4° |
| H16 | C19 | H17 | 109.5° | 109.5° |
| H19 | N22 | H20 | 109.5° | 111.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N22 | C21 | C16 | H12 | 120.4° | 120.0° |
| N22 | C21 | C16 | H13 | 120.4° | 120.0° |
| N22 | C21 | C16 | C15 | 89.4° | 90.0° |
| N22 | C21 | C16 | C17 | 90.1° | 89.7° |
| N22 | C21 | H12 | H13 | 118.8° | 120.0° |
| C21 | N22 | H19 | H20 | 120.0° | 123.9° |
| C21 | C16 | C15 | C17 | 179.6° | 179.7° |
| C21 | C16 | C15 | C14 | 178.7° | 180.0° |
| C21 | C16 | C17 | C18 | 178.7° | 180.0° |
| C21 | C16 | C15 | H7 | 1.3° | 0.0° |
| C21 | C16 | C17 | H8 | 1.3° | 0.1° |
| C16 | C21 | H12 | H13 | 118.8° | 120.0° |
| C16 | C21 | N22 | H19 | 180.0° | 180.0° |
| C16 | C21 | N22 | H20 | 60.0° | 56.0° |
| C16 | C15 | C14 | H7 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 0.9° | 0.3° |
| C16 | C15 | C14 | C19 | 179.5° | 180.0° |
| C16 | C15 | C14 | C8 | 1.0° | 0.0° |
| C15 | C16 | C17 | H8 | 179.1° | 179.8° |
| C15 | C16 | C21 | H12 | 31.0° | 150.0° |
| C15 | C16 | C21 | H13 | 150.2° | 30.0° |
| C17 | C16 | C15 | C14 | 0.8° | 0.3° |
| C16 | C17 | C18 | H8 | 180.0° | 179.9° |
| C16 | C17 | C18 | C8 | 1.1° | 0.0° |
| C16 | C17 | C18 | C20 | 179.4° | 180.0° |
| C17 | C16 | C15 | H7 | 179.1° | 179.7° |
| C17 | C16 | C21 | H12 | 149.5° | 30.3° |
| C17 | C16 | C21 | H13 | 30.3° | 150.3° |
| C15 | C14 | C19 | C8 | 178.4° | 180.0° |
| C15 | C14 | C8 | C18 | 1.3° | 0.2° |
| C15 | C14 | C8 | C3 | 178.3° | 180.0° |
| C15 | C14 | C19 | H15 | 89.3° | 90.0° |
| C15 | C14 | C19 | H16 | 150.7° | 150.0° |
| C15 | C14 | C19 | H17 | 30.7° | 29.9° |
| C17 | C18 | C8 | C14 | 1.3° | 0.2° |
| C17 | C18 | C8 | C20 | 178.1° | 179.9° |
| C17 | C18 | C8 | C3 | 178.4° | 180.0° |
| C17 | C18 | C20 | H9 | 90.8° | 95.4° |
| C17 | C18 | C20 | H10 | 149.1° | 144.6° |
| C17 | C18 | C20 | H11 | 29.1° | 24.7° |
| C19 | C14 | C8 | C18 | 179.7° | 179.8° |
| C19 | C14 | C8 | C3 | 3.3° | 0.0° |
| C19 | C14 | C15 | H7 | 0.5° | 0.0° |
| C14 | C19 | H15 | H16 | 120.0° | 120.0° |
| C14 | C19 | H15 | H17 | 120.0° | 120.0° |
| C14 | C19 | H16 | H17 | 120.0° | 120.1° |
| C14 | C8 | C18 | C3 | 177.1° | 179.7° |
| C14 | C8 | C18 | C20 | 179.5° | 179.7° |
| C14 | C8 | C3 | N4 | 116.2° | 81.3° |
| C14 | C8 | C3 | C2 | 65.3° | 98.8° |
| C8 | C14 | C15 | H7 | 178.9° | 180.0° |
| C8 | C14 | C19 | H15 | 89.1° | 90.0° |
| C8 | C14 | C19 | H16 | 30.9° | 30.0° |
| C8 | C14 | C19 | H17 | 150.9° | 150.1° |
| C18 | C8 | C3 | N4 | 60.8° | 98.4° |
| C18 | C8 | C3 | C2 | 117.6° | 81.5° |
| C8 | C18 | C17 | H8 | 178.9° | 179.9° |
| C8 | C18 | C20 | H9 | 91.0° | 84.6° |
| C8 | C18 | C20 | H10 | 29.0° | 35.4° |
| C8 | C18 | C20 | H11 | 149.0° | 155.4° |
| C20 | C18 | C8 | C3 | 3.5° | 0.0° |
| C20 | C18 | C17 | H8 | 0.7° | 0.1° |
| C18 | C20 | H9 | H10 | 120.0° | 119.9° |
| C18 | C20 | H9 | H11 | 120.0° | 120.0° |
| C18 | C20 | H10 | H11 | 120.0° | 120.0° |
| C8 | C3 | N4 | C2 | 178.7° | 179.9° |
| C8 | C3 | N4 | C5 | 177.6° | 180.0° |
| C8 | C3 | C2 | C7 | 3.8° | 0.3° |
| C8 | C3 | C2 | N1 | 179.5° | 179.8° |
| N4 | C3 | C2 | C7 | 177.7° | 179.8° |
| N4 | C3 | C2 | N1 | 1.0° | 0.1° |
| C3 | N4 | C5 | N1 | 3.1° | 0.2° |
| C3 | N4 | C5 | H1 | 176.9° | 179.9° |
| C2 | C3 | N4 | C5 | 1.1° | 0.0° |
| C3 | C2 | C7 | C9 | 51.8° | 53.6° |
| C3 | C2 | C7 | N1 | 176.1° | 179.9° |
| C3 | C2 | C7 | C13 | 123.6° | 126.1° |
| C3 | C2 | N1 | C5 | 2.7° | 0.3° |
| C3 | C2 | N1 | C6 | 178.8° | 180.0° |
| N4 | C5 | N1 | C2 | 3.7° | 0.3° |
| N4 | C5 | N1 | H1 | 180.0° | 179.9° |
| N4 | C5 | N1 | C6 | 179.9° | 180.0° |
| C10 | C9 | C7 | H18 | 180.0° | 179.4° |
| C9 | C10 | N11 | H5 | 180.0° | 179.1° |
| C10 | C9 | C7 | C2 | 178.8° | 179.7° |
| C10 | C9 | C7 | C13 | 3.3° | 0.0° |
| C9 | C10 | N11 | C12 | 0.8° | 0.8° |
| C7 | C9 | C10 | N11 | 2.5° | 0.6° |
| C9 | C7 | C2 | C13 | 175.3° | 179.7° |
| C9 | C7 | C2 | N1 | 132.1° | 126.3° |
| C9 | C7 | C13 | C12 | 2.7° | 0.3° |
| C7 | C9 | C10 | H5 | 177.5° | 179.7° |
| C9 | C7 | C13 | H6 | 177.4° | 179.7° |
| C10 | N11 | C12 | C13 | 0.1° | 0.5° |
| C10 | N11 | C12 | H14 | 179.9° | 179.4° |
| N11 | C10 | C9 | H18 | 177.5° | 180.0° |
| C2 | C7 | C13 | C12 | 178.1° | 180.0° |
| C7 | C2 | N1 | C5 | 179.7° | 179.6° |
| C7 | C2 | N1 | C6 | 4.3° | 0.1° |
| C2 | C7 | C13 | H6 | 1.9° | 0.0° |
| C2 | C7 | C9 | H18 | 1.2° | 0.3° |
| N1 | C2 | C7 | C13 | 52.6° | 54.0° |
| C2 | N1 | C5 | C6 | 176.2° | 179.7° |
| C2 | N1 | C5 | H1 | 176.3° | 179.8° |
| C2 | N1 | C6 | H2 | 180.0° | 89.7° |
| C2 | N1 | C6 | H3 | 60.0° | 30.3° |
| C2 | N1 | C6 | H4 | 60.0° | 150.3° |
| C7 | C13 | C12 | N11 | 1.0° | 0.0° |
| C7 | C13 | C12 | H6 | 180.0° | 180.0° |
| C7 | C13 | C12 | H14 | 178.9° | 180.0° |
| C13 | C7 | C9 | H18 | 176.7° | 179.4° |
| N11 | C12 | C13 | H14 | 180.0° | 179.9° |
| C12 | N11 | C10 | H5 | 179.2° | 179.9° |
| N11 | C12 | C13 | H6 | 179.0° | 179.9° |
| C5 | N1 | C6 | H2 | 4.7° | 90.0° |
| C5 | N1 | C6 | H3 | 124.7° | 150.1° |
| C5 | N1 | C6 | H4 | 115.4° | 30.0° |
| C6 | N1 | C5 | H1 | 0.1° | 0.0° |
| N1 | C6 | H2 | H3 | 120.0° | 120.0° |
| N1 | C6 | H2 | H4 | 120.0° | 120.1° |
| N1 | C6 | H3 | H4 | 120.0° | 120.1° |
| H2 | C6 | H3 | H4 | 120.0° | 120.0° |
| H5 | C10 | C9 | H18 | 2.5° | 0.9° |
| H6 | C13 | C12 | H14 | 1.0° | 0.0° |
| H9 | C20 | H10 | H11 | 120.0° | 120.1° |
| H12 | C21 | N22 | H19 | 59.6° | 60.0° |
| H12 | C21 | N22 | H20 | 60.4° | 176.0° |
| H13 | C21 | N22 | H19 | 59.6° | 60.0° |
| H13 | C21 | N22 | H20 | 179.6° | 64.0° |
| H15 | C19 | H16 | H17 | 120.0° | 119.9° |
