3EY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C16 | sing | 1.53Å | 1.52Å | |
| C17 | C15 | sing | 1.53Å | 1.52Å | |
| C16 | C15 | sing | 1.53Å | 1.53Å | |
| F1 | C14 | sing | 1.35Å | 1.35Å | |
| C13 | C14 | doub | 1.38Å | 1.41Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | C12 | sing | 1.51Å | 1.49Å | |
| C14 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | N3 | sing | 1.40Å | 1.37Å | |
| C9 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| N3 | C3 | sing | 1.38Å | 1.37Å | |
| O3 | C19 | sing | 1.43Å | 1.43Å | |
| O1 | C8 | doub | 1.22Å | 1.23Å | |
| C7 | C5 | doub | 1.38Å | 1.44Å | Aromatic |
| C7 | N2 | sing | 1.33Å | 1.36Å | Aromatic |
| C19 | C18 | sing | 1.53Å | 1.53Å | |
| C3 | C5 | sing | 1.41Å | 1.41Å | Aromatic |
| C3 | C4 | doub | 1.40Å | 1.40Å | Aromatic |
| C5 | N1 | sing | 1.38Å | 1.35Å | Aromatic |
| C8 | C4 | sing | 1.47Å | 1.51Å | |
| C8 | N4 | sing | 1.35Å | 1.32Å | |
| N2 | C6 | doub | 1.31Å | 1.35Å | Aromatic |
| C4 | C1 | sing | 1.47Å | 1.38Å | Aromatic |
| O2 | C18 | sing | 1.43Å | 1.44Å | |
| O2 | N4 | sing | 1.42Å | 1.37Å | |
| N1 | C6 | sing | 1.35Å | 1.35Å | Aromatic |
| N1 | C2 | sing | 1.38Å | 1.34Å | Aromatic |
| C1 | C2 | doub | 1.34Å | 1.38Å | Aromatic |
| O3 | H1 | sing | 0.97Å | 0.95Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H5 | sing | 1.08Å | 1.08Å | |
| N3 | H6 | sing | 0.97Å | 1.00Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| N4 | H9 | sing | 0.97Å | 1.00Å | |
| C17 | H10 | sing | 1.09Å | 1.10Å | |
| C17 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C2 | H14 | sing | 1.08Å | 1.08Å | |
| C1 | H15 | sing | 1.08Å | 1.08Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H18 | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C17 | C15 | 60.2° | 60.0° |
| C17 | C16 | C15 | 59.8° | 60.0° |
| C16 | C17 | H10 | 120.0° | 117.5° |
| C16 | C17 | H11 | 120.0° | 117.4° |
| C17 | C16 | H12 | 120.0° | 117.5° |
| C17 | C16 | H13 | 120.0° | 117.5° |
| C17 | C15 | C16 | 60.0° | 60.0° |
| C17 | C15 | C12 | 114.2° | 117.5° |
| C17 | C15 | H8 | 119.0° | 117.5° |
| C15 | C17 | H10 | 120.0° | 117.5° |
| C15 | C17 | H11 | 120.0° | 117.5° |
| C16 | C15 | C12 | 110.8° | 117.5° |
| C16 | C15 | H8 | 118.9° | 117.5° |
| C15 | C16 | H12 | 120.0° | 117.5° |
| C15 | C16 | H13 | 120.1° | 117.5° |
| F1 | C14 | C13 | 121.2° | 120.1° |
| F1 | C14 | C9 | 118.0° | 120.1° |
| C14 | C13 | C12 | 119.0° | 120.0° |
| C13 | C14 | C9 | 120.8° | 119.9° |
| C14 | C13 | H7 | 120.5° | 120.0° |
| C13 | C12 | C15 | 123.4° | 119.9° |
| C13 | C12 | C11 | 119.8° | 120.2° |
| C12 | C13 | H7 | 120.5° | 120.0° |
| C15 | C12 | C11 | 116.8° | 119.9° |
| C12 | C15 | H8 | 119.7° | 115.6° |
| C14 | C9 | N3 | 118.4° | 120.1° |
| C14 | C9 | C10 | 119.2° | 119.9° |
| C12 | C11 | C10 | 120.6° | 120.1° |
| C12 | C11 | H5 | 119.7° | 119.9° |
| N3 | C9 | C10 | 122.4° | 120.1° |
| C9 | N3 | C3 | 129.7° | 120.0° |
| C9 | N3 | H6 | 115.2° | 120.0° |
| C9 | C10 | C11 | 120.6° | 119.9° |
| C9 | C10 | H4 | 119.7° | 120.0° |
| C11 | C10 | H4 | 119.7° | 120.0° |
| C10 | C11 | H5 | 119.7° | 120.0° |
| N3 | C3 | C5 | 123.5° | 120.6° |
| N3 | C3 | C4 | 118.3° | 120.6° |
| C3 | N3 | H6 | 115.2° | 120.0° |
| O3 | C19 | C18 | 110.1° | 109.5° |
| C19 | O3 | H1 | 109.5° | 114.0° |
| O3 | C19 | H18 | 109.3° | 109.4° |
| O3 | C19 | H19 | 109.3° | 109.4° |
| O1 | C8 | C4 | 121.0° | 120.0° |
| O1 | C8 | N4 | 119.3° | 120.0° |
| C5 | C7 | N2 | 107.7° | 107.4° |
| C7 | C5 | C3 | 134.4° | 133.0° |
| C7 | C5 | N1 | 105.0° | 106.5° |
| C5 | C7 | H3 | 126.2° | 126.3° |
| C7 | N2 | C6 | 107.6° | 109.8° |
| N2 | C7 | H3 | 126.2° | 126.2° |
| C19 | C18 | O2 | 110.3° | 109.5° |
| C19 | C18 | H16 | 109.3° | 109.4° |
| C19 | C18 | H17 | 109.3° | 109.4° |
| C18 | C19 | H18 | 109.3° | 109.5° |
| C18 | C19 | H19 | 109.3° | 109.5° |
| C5 | C3 | C4 | 118.2° | 118.8° |
| C3 | C5 | N1 | 120.6° | 120.5° |
| C3 | C4 | C8 | 124.2° | 120.7° |
| C3 | C4 | C1 | 119.4° | 118.6° |
| C5 | N1 | C6 | 109.8° | 106.8° |
| C5 | N1 | C2 | 120.9° | 120.9° |
| C4 | C8 | N4 | 119.5° | 120.0° |
| C8 | C4 | C1 | 116.3° | 120.7° |
| C8 | N4 | O2 | 117.4° | 120.0° |
| C8 | N4 | H9 | 121.3° | 120.0° |
| N2 | C6 | N1 | 109.9° | 109.4° |
| N2 | C6 | H2 | 125.0° | 125.3° |
| C4 | C1 | C2 | 119.5° | 119.9° |
| C4 | C1 | H15 | 120.2° | 120.1° |
| C18 | O2 | N4 | 119.8° | 114.0° |
| O2 | C18 | H16 | 109.2° | 109.5° |
| O2 | C18 | H17 | 109.2° | 109.5° |
| O2 | N4 | H9 | 121.3° | 120.1° |
| C6 | N1 | C2 | 129.3° | 132.2° |
| N1 | C6 | H2 | 125.1° | 125.3° |
| N1 | C2 | C1 | 121.4° | 121.2° |
| N1 | C2 | H14 | 119.3° | 119.4° |
| C1 | C2 | H14 | 119.3° | 119.4° |
| C2 | C1 | H15 | 120.3° | 120.1° |
| H10 | C17 | H11 | 109.5° | 115.6° |
| H12 | C16 | H13 | 109.4° | 115.6° |
| H16 | C18 | H17 | 109.5° | 109.5° |
| H18 | C19 | H19 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C17 | C15 | H10 | 109.5° | 107.5° |
| C16 | C17 | C15 | H11 | 109.5° | 107.4° |
| C17 | C16 | C15 | H12 | 109.4° | 107.5° |
| C17 | C16 | C15 | H13 | 109.4° | 107.5° |
| C16 | C17 | C15 | C12 | 101.0° | 107.5° |
| C16 | C17 | C15 | H8 | 108.6° | 107.5° |
| C16 | C17 | H10 | H11 | 144.7° | 145.6° |
| C17 | C16 | H12 | H13 | 144.8° | 145.8° |
| C17 | C15 | C12 | C13 | 40.2° | 59.9° |
| C17 | C15 | C12 | H8 | 150.2° | 145.7° |
| C17 | C15 | C12 | C11 | 140.9° | 120.1° |
| C15 | C17 | H10 | H11 | 144.7° | 145.7° |
| C16 | C15 | C12 | C13 | 25.3° | 8.8° |
| C16 | C15 | C12 | H8 | 144.3° | 145.7° |
| C16 | C15 | C12 | C11 | 153.7° | 171.3° |
| C15 | C16 | H12 | H13 | 144.8° | 145.6° |
| F1 | C14 | C13 | C9 | 179.8° | 179.4° |
| F1 | C14 | C13 | C12 | 179.6° | 180.0° |
| F1 | C14 | C9 | N3 | 0.6° | 0.3° |
| F1 | C14 | C9 | C10 | 179.9° | 180.0° |
| F1 | C14 | C13 | H7 | 0.4° | 0.6° |
| C14 | C13 | C12 | H7 | 180.0° | 179.5° |
| C14 | C13 | C12 | C15 | 179.7° | 179.7° |
| C14 | C13 | C12 | C11 | 0.7° | 0.3° |
| C13 | C14 | C9 | N3 | 179.2° | 179.8° |
| C13 | C14 | C9 | C10 | 0.1° | 0.6° |
| C13 | C12 | C15 | C11 | 179.0° | 179.9° |
| C12 | C13 | C14 | C9 | 0.2° | 0.5° |
| C13 | C12 | C11 | C10 | 1.0° | 0.0° |
| C13 | C12 | C11 | H5 | 179.0° | 180.0° |
| C13 | C12 | C15 | H8 | 169.6° | 154.5° |
| C15 | C12 | C11 | C10 | 180.0° | 179.9° |
| C15 | C12 | C11 | H5 | 0.0° | 0.0° |
| C15 | C12 | C13 | H7 | 0.3° | 0.2° |
| C12 | C15 | C17 | H10 | 149.5° | 0.0° |
| C12 | C15 | C17 | H11 | 8.5° | 145.1° |
| C12 | C15 | C16 | H12 | 2.8° | 145.0° |
| C12 | C15 | C16 | H13 | 143.9° | 0.0° |
| C14 | C9 | N3 | C10 | 179.2° | 179.7° |
| C14 | C9 | C10 | C11 | 0.1° | 0.3° |
| C14 | C9 | N3 | C3 | 175.0° | 173.5° |
| C14 | C9 | C10 | H4 | 179.9° | 179.7° |
| C14 | C9 | N3 | H6 | 5.0° | 6.4° |
| C9 | C14 | C13 | H7 | 179.8° | 180.0° |
| C12 | C11 | C10 | C9 | 0.7° | 0.0° |
| C12 | C11 | C10 | H5 | 180.0° | 180.0° |
| C12 | C11 | C10 | H4 | 179.3° | 180.0° |
| C11 | C12 | C13 | H7 | 179.3° | 179.7° |
| C11 | C12 | C15 | H8 | 9.4° | 25.6° |
| N3 | C9 | C10 | C11 | 179.4° | 180.0° |
| C9 | N3 | C3 | H6 | 180.0° | 179.9° |
| C9 | N3 | C3 | C5 | 52.5° | 59.6° |
| C9 | N3 | C3 | C4 | 129.5° | 120.3° |
| N3 | C9 | C10 | H4 | 0.6° | 0.0° |
| C9 | C10 | C11 | H4 | 180.0° | 180.0° |
| C10 | C9 | N3 | C3 | 5.7° | 6.1° |
| C9 | C10 | C11 | H5 | 179.3° | 180.0° |
| C10 | C9 | N3 | H6 | 174.2° | 173.9° |
| N3 | C3 | C5 | C7 | 1.1° | 0.4° |
| N3 | C3 | C5 | C4 | 178.0° | 179.9° |
| N3 | C3 | C5 | N1 | 179.6° | 180.0° |
| N3 | C3 | C4 | C8 | 1.0° | 0.4° |
| N3 | C3 | C4 | C1 | 178.3° | 180.0° |
| O3 | C19 | C18 | H18 | 120.1° | 120.0° |
| O3 | C19 | C18 | H19 | 120.1° | 120.0° |
| O3 | C19 | C18 | O2 | 99.7° | 65.0° |
| O3 | C19 | C18 | H16 | 140.2° | 55.0° |
| O3 | C19 | C18 | H17 | 20.4° | 175.0° |
| O3 | C19 | H18 | H19 | 119.7° | 120.0° |
| O1 | C8 | C4 | C3 | 20.7° | 5.1° |
| O1 | C8 | C4 | N4 | 174.5° | 180.0° |
| O1 | C8 | C4 | C1 | 156.7° | 174.6° |
| O1 | C8 | N4 | O2 | 2.3° | 5.1° |
| O1 | C8 | N4 | H9 | 177.7° | 174.9° |
| C5 | C7 | N2 | H3 | 180.0° | 179.9° |
| C7 | C5 | C3 | N1 | 179.3° | 179.7° |
| C7 | C5 | C3 | C4 | 179.1° | 179.7° |
| C5 | C7 | N2 | C6 | 0.5° | 0.0° |
| C7 | C5 | N1 | C6 | 0.5° | 0.0° |
| C7 | C5 | N1 | C2 | 178.5° | 179.9° |
| N2 | C7 | C5 | C3 | 179.4° | 179.7° |
| N2 | C7 | C5 | N1 | 0.0° | 0.0° |
| C7 | N2 | C6 | N1 | 0.9° | 0.0° |
| C7 | N2 | C6 | H2 | 179.2° | 180.0° |
| C19 | C18 | O2 | H16 | 120.1° | 120.0° |
| C19 | C18 | O2 | H17 | 120.1° | 120.0° |
| C19 | C18 | O2 | N4 | 94.5° | 180.0° |
| C18 | C19 | O3 | H1 | 180.0° | 180.0° |
| C19 | C18 | H16 | H17 | 119.6° | 119.9° |
| C18 | C19 | H18 | H19 | 119.7° | 120.1° |
| C5 | C3 | C4 | C8 | 177.1° | 179.8° |
| C5 | C3 | C4 | C1 | 0.2° | 0.1° |
| C3 | C5 | N1 | C6 | 180.0° | 179.8° |
| C3 | C5 | N1 | C2 | 2.0° | 0.3° |
| C3 | C5 | C7 | H3 | 0.6° | 0.2° |
| C5 | C3 | N3 | H6 | 127.5° | 120.3° |
| C4 | C3 | C5 | N1 | 1.6° | 0.1° |
| C3 | C4 | C8 | C1 | 177.4° | 179.7° |
| C3 | C4 | C8 | N4 | 164.8° | 175.0° |
| C3 | C4 | C1 | C2 | 0.7° | 0.3° |
| C4 | C3 | N3 | H6 | 50.5° | 59.8° |
| C3 | C4 | C1 | H15 | 179.3° | 179.7° |
| C5 | N1 | C6 | N2 | 0.9° | 0.0° |
| C5 | N1 | C6 | C2 | 177.8° | 179.9° |
| C5 | N1 | C2 | C1 | 1.1° | 0.6° |
| C5 | N1 | C6 | H2 | 179.2° | 180.0° |
| N1 | C5 | C7 | H3 | 180.0° | 180.0° |
| C5 | N1 | C2 | H14 | 178.9° | 180.0° |
| C4 | C8 | N4 | O2 | 176.9° | 174.9° |
| C8 | C4 | C1 | C2 | 178.2° | 180.0° |
| C4 | C8 | N4 | H9 | 3.1° | 5.1° |
| C8 | C4 | C1 | H15 | 1.8° | 0.0° |
| N4 | C8 | C4 | C1 | 17.8° | 5.4° |
| C8 | N4 | O2 | C18 | 121.1° | 180.0° |
| C8 | N4 | O2 | H9 | 180.0° | 180.0° |
| N2 | C6 | N1 | H2 | 180.0° | 180.0° |
| N2 | C6 | N1 | C2 | 178.6° | 179.9° |
| C6 | N2 | C7 | H3 | 179.5° | 180.0° |
| C4 | C1 | C2 | N1 | 0.3° | 0.6° |
| C4 | C1 | C2 | H15 | 180.0° | 180.0° |
| C4 | C1 | C2 | H14 | 179.7° | 180.0° |
| C18 | O2 | N4 | H9 | 58.9° | 0.0° |
| O2 | C18 | H16 | H17 | 119.6° | 120.0° |
| O2 | C18 | C19 | H18 | 20.4° | 55.0° |
| O2 | C18 | C19 | H19 | 140.2° | 175.0° |
| N4 | O2 | C18 | H16 | 25.6° | 60.0° |
| N4 | O2 | C18 | H17 | 145.3° | 60.0° |
| C6 | N1 | C2 | C1 | 178.6° | 179.5° |
| C6 | N1 | C2 | H14 | 1.4° | 0.1° |
| N1 | C2 | C1 | H14 | 180.0° | 179.5° |
| C2 | N1 | C6 | H2 | 1.4° | 0.1° |
| N1 | C2 | C1 | H15 | 179.7° | 179.5° |
| H1 | O3 | C19 | H18 | 59.9° | 60.0° |
| H1 | O3 | C19 | H19 | 59.9° | 60.0° |
| H4 | C10 | C11 | H5 | 0.7° | 0.0° |
| H8 | C15 | C17 | H10 | 0.9° | 145.0° |
| H8 | C15 | C17 | H11 | 141.9° | 0.1° |
| H8 | C15 | C16 | H12 | 141.8° | 0.0° |
| H8 | C15 | C16 | H13 | 0.7° | 145.0° |
| H10 | C17 | C16 | H12 | 141.0° | 145.0° |
| H10 | C17 | C16 | H13 | 0.1° | 0.1° |
| H11 | C17 | C16 | H12 | 0.1° | 0.1° |
| H11 | C17 | C16 | H13 | 141.0° | 145.1° |
| H14 | C2 | C1 | H15 | 0.3° | 0.0° |
| H16 | C18 | C19 | H18 | 99.7° | 175.0° |
| H16 | C18 | C19 | H19 | 20.1° | 64.9° |
| H17 | C18 | C19 | H18 | 140.5° | 65.1° |
| H17 | C18 | C19 | H19 | 99.7° | 55.0° |
