EYI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C14 | doub | 1.30Å | 1.31Å | Aromatic |
| N1 | C6 | sing | 1.35Å | 1.39Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | C | sing | 1.39Å | 1.38Å | Aromatic |
| C14 | N | sing | 1.35Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C9 | C8 | sing | 1.53Å | 1.52Å | |
| C6 | C5 | sing | 1.48Å | 1.48Å | |
| C6 | C7 | doub | 1.39Å | 1.38Å | Aromatic |
| C5 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C | F | sing | 1.35Å | 1.36Å | |
| C | C3 | doub | 1.39Å | 1.37Å | Aromatic |
| N | C7 | sing | 1.38Å | 1.40Å | Aromatic |
| N | C8 | sing | 1.47Å | 1.49Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C7 | C15 | sing | 1.47Å | 1.49Å | |
| C8 | C13 | sing | 1.53Å | 1.53Å | |
| C19 | C18 | doub | 1.34Å | 1.36Å | Aromatic |
| C19 | C16 | sing | 1.46Å | 1.43Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C18 | N2 | sing | 1.37Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.53Å | 1.53Å | |
| C16 | C15 | doub | 1.41Å | 1.41Å | Aromatic |
| C16 | C17 | sing | 1.41Å | 1.40Å | Aromatic |
| C15 | C21 | sing | 1.40Å | 1.40Å | Aromatic |
| N2 | C17 | sing | 1.37Å | 1.37Å | Aromatic |
| C17 | N3 | doub | 1.33Å | 1.34Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | N3 | sing | 1.32Å | 1.34Å | Aromatic |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C1 | H4 | sing | 1.08Å | 1.08Å | |
| C14 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| C21 | H17 | sing | 1.08Å | 1.08Å | |
| C20 | H18 | sing | 1.08Å | 1.08Å | |
| N2 | H19 | sing | 0.97Å | 1.00Å | |
| C18 | H20 | sing | 1.08Å | 1.08Å | |
| C19 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | N1 | C6 | 104.5° | 109.6° |
| N1 | C14 | N | 113.8° | 109.6° |
| N1 | C14 | H5 | 123.1° | 125.2° |
| N1 | C6 | C5 | 119.7° | 126.3° |
| N1 | C6 | C7 | 110.7° | 107.4° |
| C1 | C2 | C5 | 120.9° | 119.9° |
| C2 | C1 | C | 118.4° | 120.1° |
| C1 | C2 | H1 | 119.6° | 120.0° |
| C2 | C1 | H4 | 120.8° | 120.0° |
| C2 | C5 | C6 | 120.4° | 120.1° |
| C2 | C5 | C4 | 118.7° | 119.8° |
| C5 | C2 | H1 | 119.5° | 120.1° |
| C1 | C | F | 118.4° | 119.9° |
| C1 | C | C3 | 122.9° | 120.2° |
| C | C1 | H4 | 120.8° | 120.0° |
| C14 | N | C7 | 105.4° | 107.4° |
| C14 | N | C8 | 127.2° | 126.3° |
| N | C14 | H5 | 123.1° | 125.2° |
| C10 | C9 | C8 | 110.8° | 109.5° |
| C9 | C10 | C11 | 111.2° | 109.5° |
| C9 | C10 | H13 | 109.0° | 109.5° |
| C9 | C10 | H14 | 109.0° | 109.5° |
| C10 | C9 | H15 | 109.1° | 109.4° |
| C10 | C9 | H16 | 109.1° | 109.5° |
| C9 | C8 | N | 111.6° | 109.5° |
| C9 | C8 | C13 | 109.9° | 109.5° |
| C9 | C8 | H6 | 107.8° | 109.5° |
| C8 | C9 | H15 | 109.1° | 109.4° |
| C8 | C9 | H16 | 109.1° | 109.5° |
| C5 | C6 | C7 | 129.6° | 126.3° |
| C6 | C5 | C4 | 121.0° | 120.1° |
| C6 | C7 | N | 105.5° | 106.1° |
| C6 | C7 | C15 | 128.6° | 127.0° |
| C5 | C4 | C3 | 120.9° | 119.9° |
| C5 | C4 | H2 | 119.6° | 120.1° |
| F | C | C3 | 118.6° | 119.9° |
| C | C3 | C4 | 118.3° | 120.1° |
| C | C3 | H3 | 120.9° | 119.9° |
| C7 | N | C8 | 127.2° | 126.3° |
| N | C7 | C15 | 125.7° | 126.9° |
| N | C8 | C13 | 111.4° | 109.4° |
| N | C8 | H6 | 108.2° | 109.5° |
| C10 | C11 | C12 | 110.7° | 109.5° |
| C10 | C11 | H11 | 109.1° | 109.5° |
| C10 | C11 | H12 | 109.1° | 109.5° |
| C11 | C10 | H13 | 109.0° | 109.5° |
| C11 | C10 | H14 | 109.0° | 109.4° |
| C7 | C15 | C16 | 121.5° | 121.1° |
| C7 | C15 | C21 | 120.0° | 121.2° |
| C8 | C13 | C12 | 110.7° | 109.4° |
| C13 | C8 | H6 | 107.8° | 109.5° |
| C8 | C13 | H7 | 109.2° | 109.5° |
| C8 | C13 | H8 | 109.1° | 109.5° |
| C18 | C19 | C16 | 106.6° | 106.8° |
| C19 | C18 | N2 | 110.3° | 109.8° |
| C19 | C18 | H20 | 124.9° | 125.0° |
| C18 | C19 | H21 | 126.7° | 126.6° |
| C19 | C16 | C15 | 135.6° | 134.3° |
| C19 | C16 | C17 | 106.8° | 106.4° |
| C16 | C19 | H21 | 126.7° | 126.6° |
| C3 | C4 | H2 | 119.5° | 120.1° |
| C4 | C3 | H3 | 120.9° | 120.0° |
| C11 | C12 | C13 | 111.3° | 109.5° |
| C11 | C12 | H9 | 109.0° | 109.5° |
| C11 | C12 | H10 | 109.0° | 109.5° |
| C12 | C11 | H11 | 109.2° | 109.5° |
| C12 | C11 | H12 | 109.2° | 109.5° |
| C18 | N2 | C17 | 108.0° | 110.0° |
| C18 | N2 | H19 | 126.0° | 125.0° |
| N2 | C18 | H20 | 124.8° | 125.1° |
| C12 | C13 | H7 | 109.2° | 109.4° |
| C12 | C13 | H8 | 109.2° | 109.5° |
| C13 | C12 | H9 | 109.0° | 109.5° |
| C13 | C12 | H10 | 109.0° | 109.5° |
| C15 | C16 | C17 | 117.5° | 119.3° |
| C16 | C15 | C21 | 118.5° | 117.7° |
| C16 | C17 | N2 | 108.3° | 107.0° |
| C16 | C17 | N3 | 124.5° | 119.9° |
| C15 | C21 | C20 | 118.7° | 119.2° |
| C15 | C21 | H17 | 120.6° | 120.4° |
| N2 | C17 | N3 | 127.2° | 133.1° |
| C17 | N2 | H19 | 126.0° | 125.0° |
| C17 | N3 | C20 | 116.3° | 122.1° |
| C21 | C20 | N3 | 124.5° | 121.8° |
| C20 | C21 | H17 | 120.7° | 120.4° |
| C21 | C20 | H18 | 117.8° | 119.1° |
| N3 | C20 | H18 | 117.8° | 119.1° |
| H7 | C13 | H8 | 109.5° | 109.5° |
| H9 | C12 | H10 | 109.5° | 109.4° |
| H11 | C11 | H12 | 109.5° | 109.5° |
| H13 | C10 | H14 | 109.5° | 109.5° |
| H15 | C9 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C14 | N | H5 | 180.0° | 180.0° |
| C14 | N1 | C6 | C5 | 177.9° | 180.0° |
| C14 | N1 | C6 | C7 | 1.1° | 0.1° |
| N1 | C14 | N | C7 | 1.2° | 0.0° |
| N1 | C14 | N | C8 | 174.5° | 179.9° |
| N1 | C6 | C5 | C2 | 44.1° | 35.0° |
| C6 | N1 | C14 | N | 0.1° | 0.0° |
| N1 | C6 | C5 | C7 | 178.8° | 180.0° |
| N1 | C6 | C5 | C4 | 136.4° | 144.9° |
| N1 | C6 | C7 | N | 1.8° | 0.1° |
| N1 | C6 | C7 | C15 | 174.5° | 179.9° |
| C6 | N1 | C14 | H5 | 179.9° | 180.0° |
| C1 | C2 | C5 | H1 | 180.0° | 179.7° |
| C2 | C1 | C | H4 | 180.0° | 179.9° |
| C1 | C2 | C5 | C6 | 179.7° | 180.0° |
| C1 | C2 | C5 | C4 | 0.2° | 0.1° |
| C2 | C1 | C | F | 178.5° | 179.9° |
| C2 | C1 | C | C3 | 0.2° | 0.0° |
| C5 | C2 | C1 | C | 0.2° | 0.1° |
| C2 | C5 | C6 | C4 | 179.5° | 179.9° |
| C2 | C5 | C6 | C7 | 137.1° | 145.0° |
| C2 | C5 | C4 | C3 | 0.5° | 0.0° |
| C2 | C5 | C4 | H2 | 179.5° | 180.0° |
| C5 | C2 | C1 | H4 | 179.8° | 180.0° |
| C1 | C | F | C3 | 178.4° | 179.9° |
| C1 | C | C3 | C4 | 0.1° | 0.0° |
| C | C1 | C2 | H1 | 179.8° | 179.7° |
| C1 | C | C3 | H3 | 179.9° | 180.0° |
| C14 | N | C8 | C9 | 39.7° | 60.0° |
| C14 | N | C7 | C6 | 1.8° | 0.0° |
| C14 | N | C7 | C8 | 175.7° | 179.9° |
| C14 | N | C7 | C15 | 174.7° | 179.9° |
| C14 | N | C8 | C13 | 83.5° | 60.0° |
| C14 | N | C8 | H6 | 158.2° | 180.0° |
| C10 | C9 | C8 | H15 | 120.2° | 119.9° |
| C10 | C9 | C8 | H16 | 120.2° | 120.1° |
| C10 | C9 | C8 | N | 178.6° | 180.0° |
| C9 | C10 | C11 | H13 | 120.3° | 120.0° |
| C9 | C10 | C11 | H14 | 120.3° | 120.0° |
| C10 | C9 | C8 | C13 | 57.3° | 60.0° |
| C9 | C10 | C11 | C12 | 55.6° | 60.0° |
| C10 | C9 | C8 | H6 | 59.9° | 60.0° |
| C9 | C10 | C11 | H11 | 175.8° | 60.0° |
| C9 | C10 | C11 | H12 | 64.6° | 180.0° |
| C9 | C10 | H13 | H14 | 119.2° | 120.1° |
| C10 | C9 | H15 | H16 | 119.4° | 120.0° |
| C9 | C8 | N | C7 | 145.5° | 119.9° |
| C9 | C8 | N | C13 | 123.2° | 120.0° |
| C9 | C8 | N | H6 | 118.5° | 120.0° |
| C8 | C9 | C10 | C11 | 56.9° | 60.0° |
| C9 | C8 | C13 | H6 | 117.2° | 120.0° |
| C9 | C8 | C13 | C12 | 57.3° | 60.0° |
| C9 | C8 | C13 | H7 | 62.9° | 59.9° |
| C9 | C8 | C13 | H8 | 177.5° | 180.0° |
| C8 | C9 | C10 | H13 | 63.4° | 180.0° |
| C8 | C9 | C10 | H14 | 177.1° | 60.0° |
| C8 | C9 | H15 | H16 | 119.4° | 120.0° |
| C5 | C6 | C7 | N | 177.0° | 180.0° |
| C5 | C6 | C7 | C15 | 6.6° | 0.1° |
| C6 | C5 | C4 | C3 | 180.0° | 180.0° |
| C6 | C5 | C2 | H1 | 0.3° | 0.4° |
| C6 | C5 | C4 | H2 | 0.0° | 0.0° |
| C7 | C6 | C5 | C4 | 42.4° | 35.0° |
| C6 | C7 | N | C15 | 176.5° | 179.9° |
| C6 | C7 | N | C8 | 173.9° | 180.0° |
| C6 | C7 | C15 | C16 | 39.6° | 90.1° |
| C6 | C7 | C15 | C21 | 139.0° | 89.9° |
| C5 | C4 | C3 | C | 0.5° | 0.0° |
| C5 | C4 | C3 | H2 | 180.0° | 180.0° |
| C4 | C5 | C2 | H1 | 179.8° | 179.7° |
| C5 | C4 | C3 | H3 | 179.5° | 180.0° |
| F | C | C3 | C4 | 178.2° | 180.0° |
| F | C | C3 | H3 | 1.8° | 0.1° |
| F | C | C1 | H4 | 1.5° | 0.0° |
| C | C3 | C4 | H3 | 180.0° | 180.0° |
| C | C3 | C4 | H2 | 179.5° | 180.0° |
| C3 | C | C1 | H4 | 179.8° | 179.9° |
| C7 | N | C8 | C13 | 91.3° | 120.1° |
| N | C7 | C15 | C16 | 136.1° | 90.1° |
| N | C7 | C15 | C21 | 45.3° | 90.0° |
| C7 | N | C14 | H5 | 178.8° | 179.9° |
| C7 | N | C8 | H6 | 27.0° | 0.1° |
| C8 | N | C7 | C15 | 9.6° | 0.1° |
| N | C8 | C13 | H6 | 118.6° | 120.0° |
| N | C8 | C13 | C12 | 178.5° | 180.0° |
| C8 | N | C14 | H5 | 5.6° | 0.0° |
| N | C8 | C13 | H7 | 61.3° | 60.1° |
| N | C8 | C13 | H8 | 58.3° | 60.0° |
| N | C8 | C9 | H15 | 61.2° | 60.0° |
| N | C8 | C9 | H16 | 58.4° | 60.0° |
| C10 | C11 | C12 | H11 | 120.2° | 120.0° |
| C10 | C11 | C12 | H12 | 120.2° | 120.0° |
| C10 | C11 | C12 | C13 | 55.7° | 60.0° |
| C10 | C11 | C12 | H9 | 64.6° | 180.0° |
| C10 | C11 | C12 | H10 | 175.9° | 60.0° |
| C10 | C11 | H11 | H12 | 119.4° | 120.0° |
| C11 | C10 | H13 | H14 | 119.2° | 120.0° |
| C11 | C10 | C9 | H15 | 63.3° | 180.0° |
| C11 | C10 | C9 | H16 | 177.1° | 60.0° |
| C7 | C15 | C16 | C19 | 4.6° | 0.1° |
| C7 | C15 | C16 | C21 | 178.6° | 179.9° |
| C7 | C15 | C16 | C17 | 178.6° | 180.0° |
| C7 | C15 | C21 | C20 | 179.1° | 180.0° |
| C7 | C15 | C21 | H17 | 0.9° | 0.1° |
| C8 | C13 | C12 | C11 | 56.9° | 60.0° |
| C8 | C13 | C12 | H7 | 120.2° | 120.0° |
| C8 | C13 | C12 | H8 | 120.2° | 120.0° |
| C8 | C13 | H7 | H8 | 119.4° | 120.1° |
| C8 | C13 | C12 | H9 | 63.4° | 180.0° |
| C8 | C13 | C12 | H10 | 177.2° | 60.0° |
| C13 | C8 | C9 | H15 | 62.9° | 180.0° |
| C13 | C8 | C9 | H16 | 177.5° | 60.0° |
| C18 | C19 | C16 | H21 | 180.0° | 180.0° |
| C19 | C18 | N2 | H20 | 180.0° | 179.9° |
| C18 | C19 | C16 | C15 | 177.2° | 180.0° |
| C18 | C19 | C16 | C17 | 0.3° | 0.1° |
| C19 | C18 | N2 | C17 | 0.4° | 0.0° |
| C19 | C18 | N2 | H19 | 179.6° | 179.9° |
| C16 | C19 | C18 | N2 | 0.1° | 0.1° |
| C19 | C16 | C15 | C17 | 176.7° | 179.9° |
| C19 | C16 | C15 | C21 | 176.8° | 180.0° |
| C19 | C16 | C17 | N2 | 0.5° | 0.0° |
| C19 | C16 | C17 | N3 | 177.6° | 180.0° |
| C16 | C19 | C18 | H20 | 179.9° | 180.0° |
| C11 | C12 | C13 | H9 | 120.3° | 120.0° |
| C11 | C12 | C13 | H10 | 120.3° | 120.0° |
| C11 | C12 | C13 | H7 | 63.3° | 60.0° |
| C11 | C12 | C13 | H8 | 177.1° | 180.0° |
| C11 | C12 | H9 | H10 | 119.2° | 120.0° |
| C12 | C11 | H11 | H12 | 119.4° | 120.0° |
| C12 | C11 | C10 | H13 | 64.6° | 180.0° |
| C12 | C11 | C10 | H14 | 175.9° | 60.0° |
| C18 | N2 | C17 | C16 | 0.6° | 0.0° |
| C18 | N2 | C17 | H19 | 180.0° | 180.0° |
| C18 | N2 | C17 | N3 | 177.5° | 180.0° |
| N2 | C18 | C19 | H21 | 179.9° | 180.0° |
| C12 | C13 | C8 | H6 | 59.9° | 60.0° |
| C12 | C13 | H7 | H8 | 119.4° | 120.0° |
| C13 | C12 | H9 | H10 | 119.2° | 120.0° |
| C13 | C12 | C11 | H11 | 175.9° | 60.0° |
| C13 | C12 | C11 | H12 | 64.5° | 180.0° |
| C15 | C16 | C17 | N2 | 178.1° | 180.0° |
| C15 | C16 | C17 | N3 | 0.0° | 0.1° |
| C16 | C15 | C21 | C20 | 0.5° | 0.1° |
| C16 | C15 | C21 | H17 | 179.6° | 180.0° |
| C15 | C16 | C19 | H21 | 2.8° | 0.1° |
| C17 | C16 | C15 | C21 | 0.0° | 0.1° |
| C16 | C17 | N2 | N3 | 178.1° | 180.0° |
| C16 | C17 | N3 | C20 | 0.4° | 0.1° |
| C16 | C17 | N2 | H19 | 179.4° | 180.0° |
| C17 | C16 | C19 | H21 | 179.7° | 180.0° |
| C15 | C21 | C20 | H17 | 180.0° | 180.0° |
| C15 | C21 | C20 | N3 | 0.9° | 0.1° |
| C15 | C21 | C20 | H18 | 179.1° | 180.0° |
| N2 | C17 | N3 | C20 | 177.4° | 180.0° |
| C17 | N2 | C18 | H20 | 179.6° | 180.0° |
| C17 | N3 | C20 | C21 | 0.9° | 0.1° |
| C17 | N3 | C20 | H18 | 179.1° | 180.0° |
| N3 | C17 | N2 | H19 | 2.5° | 0.1° |
| C21 | C20 | N3 | H18 | 180.0° | 179.9° |
| N3 | C20 | C21 | H17 | 179.1° | 180.0° |
| H1 | C2 | C1 | H4 | 0.2° | 0.4° |
| H2 | C4 | C3 | H3 | 0.5° | 0.0° |
| H6 | C8 | C13 | H7 | 179.9° | 179.9° |
| H6 | C8 | C13 | H8 | 60.3° | 60.0° |
| H6 | C8 | C9 | H15 | 179.9° | 60.0° |
| H6 | C8 | C9 | H16 | 60.3° | 180.0° |
| H7 | C13 | C12 | H9 | 176.4° | 60.0° |
| H7 | C13 | C12 | H10 | 57.0° | 180.0° |
| H8 | C13 | C12 | H9 | 56.8° | 60.0° |
| H8 | C13 | C12 | H10 | 62.7° | 60.0° |
| H9 | C12 | C11 | H11 | 55.6° | 60.0° |
| H9 | C12 | C11 | H12 | 175.2° | 60.0° |
| H10 | C12 | C11 | H11 | 63.9° | 180.0° |
| H10 | C12 | C11 | H12 | 55.8° | 60.0° |
| H11 | C11 | C10 | H13 | 55.6° | 60.0° |
| H11 | C11 | C10 | H14 | 63.9° | 180.0° |
| H12 | C11 | C10 | H13 | 175.2° | 60.0° |
| H12 | C11 | C10 | H14 | 55.7° | 60.0° |
| H13 | C10 | C9 | H15 | 176.4° | 60.1° |
| H13 | C10 | C9 | H16 | 56.8° | 60.0° |
| H14 | C10 | C9 | H15 | 56.9° | 60.0° |
| H14 | C10 | C9 | H16 | 62.7° | NaN° |
| H17 | C21 | C20 | H18 | 0.9° | 0.1° |
| H19 | N2 | C18 | H20 | 0.4° | 0.0° |
| H20 | C18 | C19 | H21 | 0.0° | 0.0° |
