5YO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| O12 | C11 | sing | 1.36Å | 1.36Å | |
| O12 | C13 | sing | 1.43Å | 1.43Å | |
| C11 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C7 | sing | 1.38Å | 1.37Å | Aromatic |
| C7 | C4 | sing | 1.51Å | 1.50Å | |
| O1 | C2 | doub | 1.22Å | 1.22Å | |
| C17 | C16 | sing | 1.53Å | 1.52Å | |
| C17 | N18 | sing | 1.47Å | 1.46Å | |
| C23 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C23 | N24 | sing | 1.32Å | 1.33Å | Aromatic |
| C4 | C6 | sing | 1.53Å | 1.53Å | |
| C4 | N3 | sing | 1.47Å | 1.46Å | |
| C22 | C21 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | N3 | sing | 1.35Å | 1.35Å | |
| C2 | N15 | sing | 1.35Å | 1.35Å | |
| N24 | C25 | doub | 1.32Å | 1.32Å | Aromatic |
| C21 | N18 | sing | 1.39Å | 1.40Å | |
| C21 | C26 | doub | 1.40Å | 1.40Å | Aromatic |
| C16 | N15 | sing | 1.47Å | 1.48Å | |
| C19 | N18 | sing | 1.47Å | 1.46Å | |
| C19 | C20 | sing | 1.53Å | 1.52Å | |
| N15 | C20 | sing | 1.47Å | 1.47Å | |
| C25 | C26 | sing | 1.38Å | 1.38Å | Aromatic |
| C26 | F27 | sing | 1.35Å | 1.35Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C16 | H6 | sing | 1.09Å | 1.10Å | |
| C16 | H7 | sing | 1.09Å | 1.10Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| C17 | H9 | sing | 1.09Å | 1.10Å | |
| C19 | H10 | sing | 1.09Å | 1.10Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| C23 | H12 | sing | 1.08Å | 1.08Å | |
| N3 | H13 | sing | 0.97Å | 1.00Å | |
| C9 | H14 | sing | 1.08Å | 1.08Å | |
| C10 | H15 | sing | 1.08Å | 1.08Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C13 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H21 | sing | 1.09Å | 1.10Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C25 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C10 | C11 | 119.9° | 119.9° |
| C10 | C9 | C8 | 119.8° | 120.1° |
| C10 | C9 | H14 | 120.1° | 119.9° |
| C9 | C10 | H15 | 120.1° | 120.1° |
| C10 | C11 | O12 | 118.1° | 120.1° |
| C10 | C11 | C14 | 120.0° | 119.9° |
| C11 | C10 | H15 | 120.0° | 120.0° |
| C9 | C8 | C7 | 120.3° | 120.1° |
| C9 | C8 | H5 | 119.8° | 119.9° |
| C8 | C9 | H14 | 120.1° | 120.0° |
| C11 | O12 | C13 | 121.0° | 117.0° |
| O12 | C11 | C14 | 121.9° | 120.0° |
| O12 | C13 | H16 | 109.5° | 109.5° |
| O12 | C13 | H17 | 109.5° | 109.5° |
| O12 | C13 | H18 | 109.5° | 109.5° |
| C11 | C14 | C7 | 119.7° | 119.9° |
| C11 | C14 | H19 | 120.1° | 120.1° |
| C8 | C7 | C14 | 120.4° | 120.1° |
| C8 | C7 | C4 | 121.9° | 119.9° |
| C7 | C8 | H5 | 119.9° | 120.0° |
| C14 | C7 | C4 | 117.8° | 120.0° |
| C7 | C14 | H19 | 120.2° | 120.0° |
| C7 | C4 | C6 | 107.8° | 109.4° |
| C7 | C4 | N3 | 111.9° | 109.5° |
| C7 | C4 | H1 | 109.6° | 109.4° |
| O1 | C2 | N3 | 119.2° | 120.0° |
| O1 | C2 | N15 | 119.6° | 120.0° |
| C16 | C17 | N18 | 106.1° | 109.4° |
| C17 | C16 | N15 | 108.7° | 108.5° |
| C17 | C16 | H6 | 109.7° | 109.7° |
| C17 | C16 | H7 | 109.7° | 109.8° |
| C16 | C17 | H8 | 110.3° | 109.5° |
| C16 | C17 | H9 | 110.3° | 109.5° |
| C17 | N18 | C21 | 114.3° | 111.0° |
| C17 | N18 | C19 | 110.3° | 111.3° |
| N18 | C17 | H8 | 110.3° | 109.5° |
| N18 | C17 | H9 | 110.3° | 109.5° |
| C22 | C23 | N24 | 121.3° | 120.9° |
| C23 | C22 | C21 | 119.2° | 119.1° |
| C22 | C23 | H12 | 119.3° | 119.5° |
| C23 | C22 | H22 | 120.4° | 120.5° |
| C23 | N24 | C25 | 121.5° | 121.9° |
| N24 | C23 | H12 | 119.4° | 119.6° |
| C6 | C4 | N3 | 108.1° | 109.5° |
| C6 | C4 | H1 | 109.2° | 109.5° |
| C4 | C6 | H2 | 109.5° | 109.5° |
| C4 | C6 | H3 | 109.5° | 109.5° |
| C4 | C6 | H4 | 109.5° | 109.5° |
| C4 | N3 | C2 | 121.8° | 120.0° |
| N3 | C4 | H1 | 110.1° | 109.5° |
| C4 | N3 | H13 | 119.1° | 120.0° |
| C22 | C21 | N18 | 124.1° | 120.9° |
| C22 | C21 | C26 | 117.1° | 118.2° |
| C21 | C22 | H22 | 120.4° | 120.5° |
| N3 | C2 | N15 | 121.2° | 120.0° |
| C2 | N3 | H13 | 119.1° | 120.0° |
| C2 | N15 | C16 | 120.8° | 120.9° |
| C2 | N15 | C20 | 122.4° | 120.9° |
| N24 | C25 | C26 | 120.7° | 120.8° |
| N24 | C25 | H23 | 119.6° | 119.6° |
| N18 | C21 | C26 | 118.8° | 120.9° |
| C21 | N18 | C19 | 116.8° | 111.0° |
| C21 | C26 | C25 | 120.1° | 119.0° |
| C21 | C26 | F27 | 121.1° | 120.5° |
| C16 | N15 | C20 | 116.8° | 118.2° |
| N15 | C16 | H6 | 109.7° | 109.7° |
| N15 | C16 | H7 | 109.7° | 109.6° |
| N18 | C19 | C20 | 107.1° | 109.3° |
| N18 | C19 | H10 | 110.1° | 109.4° |
| N18 | C19 | H11 | 110.1° | 109.5° |
| C19 | C20 | N15 | 110.5° | 108.5° |
| C20 | C19 | H10 | 110.0° | 109.6° |
| C20 | C19 | H11 | 110.0° | 109.5° |
| C19 | C20 | H20 | 109.2° | 109.6° |
| C19 | C20 | H21 | 109.2° | 109.7° |
| N15 | C20 | H20 | 109.2° | 109.6° |
| N15 | C20 | H21 | 109.2° | 109.7° |
| C25 | C26 | F27 | 118.8° | 120.5° |
| C26 | C25 | H23 | 119.7° | 119.6° |
| H2 | C6 | H3 | 109.4° | 109.5° |
| H2 | C6 | H4 | 109.5° | 109.4° |
| H3 | C6 | H4 | 109.5° | 109.4° |
| H6 | C16 | H7 | 109.5° | 109.6° |
| H8 | C17 | H9 | 109.5° | 109.5° |
| H10 | C19 | H11 | 109.5° | 109.6° |
| H16 | C13 | H17 | 109.5° | 109.5° |
| H16 | C13 | H18 | 109.5° | 109.5° |
| H17 | C13 | H18 | 109.4° | 109.4° |
| H20 | C20 | H21 | 109.5° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C10 | C11 | H15 | 180.0° | 180.0° |
| C10 | C9 | C8 | H14 | 180.0° | 179.9° |
| C9 | C10 | C11 | O12 | 180.0° | 179.7° |
| C9 | C10 | C11 | C14 | 0.4° | 0.2° |
| C10 | C9 | C8 | C7 | 0.3° | 0.1° |
| C10 | C9 | C8 | H5 | 179.7° | 180.0° |
| C11 | C10 | C9 | C8 | 0.0° | 0.0° |
| C10 | C11 | O12 | C14 | 179.6° | 179.5° |
| C10 | C11 | O12 | C13 | 179.6° | 0.6° |
| C10 | C11 | C14 | C7 | 0.5° | 0.5° |
| C11 | C10 | C9 | H14 | 180.0° | 179.9° |
| C10 | C11 | C14 | H19 | 179.5° | 179.9° |
| C9 | C8 | C7 | H5 | 180.0° | 179.9° |
| C9 | C8 | C7 | C14 | 0.2° | 0.2° |
| C9 | C8 | C7 | C4 | 180.0° | 180.0° |
| C8 | C9 | C10 | H15 | 180.0° | 180.0° |
| O12 | C11 | C14 | C7 | 179.9° | 179.9° |
| O12 | C11 | C10 | H15 | 0.0° | 0.3° |
| C11 | O12 | C13 | H16 | 180.0° | 60.0° |
| C11 | O12 | C13 | H17 | 60.0° | 60.1° |
| C11 | O12 | C13 | H18 | 60.0° | 180.0° |
| O12 | C11 | C14 | H19 | 0.1° | 0.5° |
| C13 | O12 | C11 | C14 | 0.0° | 180.0° |
| O12 | C13 | H16 | H17 | 120.0° | 120.0° |
| O12 | C13 | H16 | H18 | 120.0° | 120.0° |
| O12 | C13 | H17 | H18 | 120.0° | 119.9° |
| C11 | C14 | C7 | C8 | 0.2° | 0.4° |
| C11 | C14 | C7 | H19 | 180.0° | 179.6° |
| C11 | C14 | C7 | C4 | 179.6° | 179.7° |
| C14 | C11 | C10 | H15 | 179.7° | 179.8° |
| C8 | C7 | C14 | C4 | 179.9° | 179.8° |
| C8 | C7 | C4 | C6 | 85.9° | 80.1° |
| C8 | C7 | C4 | N3 | 32.9° | 39.9° |
| C8 | C7 | C4 | H1 | 155.4° | 159.9° |
| C7 | C8 | C9 | H14 | 179.7° | 180.0° |
| C8 | C7 | C14 | H19 | 179.8° | 180.0° |
| C14 | C7 | C4 | C6 | 94.0° | 99.8° |
| C14 | C7 | C4 | N3 | 147.2° | 140.2° |
| C14 | C7 | C4 | H1 | 24.8° | 20.2° |
| C14 | C7 | C8 | H5 | 179.9° | 179.7° |
| C7 | C4 | C6 | N3 | 121.2° | 120.0° |
| C7 | C4 | C6 | H1 | 119.0° | 120.0° |
| C7 | C4 | N3 | H1 | 122.1° | 119.9° |
| C7 | C4 | N3 | C2 | 52.3° | 155.0° |
| C7 | C4 | C6 | H2 | 180.0° | 60.0° |
| C7 | C4 | C6 | H3 | 60.0° | 180.0° |
| C7 | C4 | C6 | H4 | 60.0° | 60.0° |
| C4 | C7 | C8 | H5 | 0.0° | 0.1° |
| C7 | C4 | N3 | H13 | 127.7° | 25.0° |
| C4 | C7 | C14 | H19 | 0.4° | 0.1° |
| O1 | C2 | N3 | C4 | 0.4° | 5.3° |
| O1 | C2 | N3 | N15 | 179.9° | 179.8° |
| O1 | C2 | N15 | C16 | 0.5° | 175.0° |
| O1 | C2 | N15 | C20 | 178.1° | 4.9° |
| O1 | C2 | N3 | H13 | 179.6° | 174.8° |
| C16 | C17 | N18 | H8 | 119.5° | 120.0° |
| C16 | C17 | N18 | H9 | 119.5° | 120.0° |
| C17 | C16 | N15 | C2 | 131.8° | 128.8° |
| C16 | C17 | N18 | C21 | 156.0° | 172.7° |
| C17 | C16 | N15 | H6 | 119.9° | 119.8° |
| C17 | C16 | N15 | H7 | 119.9° | 119.9° |
| C16 | C17 | N18 | C19 | 70.0° | 63.1° |
| C17 | C16 | N15 | C20 | 50.4° | 51.2° |
| C17 | C16 | H6 | H7 | 120.4° | 120.6° |
| C16 | C17 | H8 | H9 | 121.5° | 120.1° |
| C17 | N18 | C21 | C22 | 117.7° | 59.7° |
| C17 | N18 | C21 | C19 | 130.9° | 124.3° |
| C17 | N18 | C21 | C26 | 63.3° | 120.0° |
| N18 | C17 | C16 | N15 | 58.0° | 53.8° |
| C17 | N18 | C19 | C20 | 67.2° | 63.1° |
| N18 | C17 | C16 | H6 | 61.9° | 65.9° |
| N18 | C17 | C16 | H7 | 177.9° | 173.6° |
| N18 | C17 | H8 | H9 | 121.5° | 120.0° |
| C17 | N18 | C19 | H10 | 52.4° | 56.9° |
| C17 | N18 | C19 | H11 | 173.2° | 177.0° |
| C22 | C23 | N24 | H12 | 180.0° | 180.0° |
| C23 | C22 | C21 | H22 | 180.0° | 179.9° |
| C22 | C23 | N24 | C25 | 0.2° | 0.3° |
| C23 | C22 | C21 | N18 | 179.9° | 180.0° |
| C23 | C22 | C21 | C26 | 0.8° | 0.3° |
| N24 | C23 | C22 | C21 | 0.6° | 0.0° |
| C23 | N24 | C25 | C26 | 0.7° | 0.3° |
| N24 | C23 | C22 | H22 | 179.4° | 179.9° |
| C23 | N24 | C25 | H23 | 179.3° | 180.0° |
| C6 | C4 | N3 | H1 | 119.2° | 120.1° |
| C6 | C4 | N3 | C2 | 170.9° | 85.0° |
| C4 | C6 | H2 | H3 | 120.0° | 120.0° |
| C4 | C6 | H2 | H4 | 120.0° | 120.0° |
| C4 | C6 | H3 | H4 | 120.0° | 120.0° |
| C6 | C4 | N3 | H13 | 9.1° | 94.9° |
| C4 | N3 | C2 | H13 | 180.0° | 179.9° |
| C4 | N3 | C2 | N15 | 179.5° | 174.9° |
| N3 | C4 | C6 | H2 | 58.8° | 60.0° |
| N3 | C4 | C6 | H3 | 178.8° | 60.1° |
| N3 | C4 | C6 | H4 | 61.2° | 180.0° |
| C22 | C21 | N18 | C26 | 179.1° | 179.7° |
| C22 | C21 | N18 | C19 | 13.2° | 64.6° |
| C22 | C21 | C26 | C25 | 0.4° | 0.3° |
| C22 | C21 | C26 | F27 | 179.6° | 179.7° |
| C21 | C22 | C23 | H12 | 179.4° | 180.0° |
| N3 | C2 | N15 | C16 | 179.4° | 4.8° |
| N3 | C2 | N15 | C20 | 1.7° | 175.3° |
| C2 | N3 | C4 | H1 | 69.9° | 35.1° |
| C2 | N15 | C16 | C20 | 177.8° | 179.9° |
| C2 | N15 | C20 | C19 | 134.1° | 128.8° |
| C2 | N15 | C16 | H6 | 108.3° | 111.4° |
| C2 | N15 | C16 | H7 | 11.9° | 9.0° |
| N15 | C2 | N3 | H13 | 0.5° | 5.0° |
| C2 | N15 | C20 | H20 | 13.9° | 9.1° |
| C2 | N15 | C20 | H21 | 105.8° | 111.4° |
| N24 | C25 | C26 | C21 | 0.3° | 0.0° |
| N24 | C25 | C26 | H23 | 180.0° | 179.7° |
| N24 | C25 | C26 | F27 | 179.7° | 180.0° |
| C25 | N24 | C23 | H12 | 179.8° | 179.7° |
| C21 | N18 | C19 | C20 | 160.1° | 172.7° |
| N18 | C21 | C26 | C25 | 179.5° | 180.0° |
| N18 | C21 | C26 | F27 | 0.5° | 0.0° |
| C21 | N18 | C17 | H8 | 84.5° | 67.3° |
| C21 | N18 | C17 | H9 | 36.5° | 52.7° |
| C21 | N18 | C19 | H10 | 80.3° | 67.3° |
| C21 | N18 | C19 | H11 | 40.5° | 52.8° |
| N18 | C21 | C22 | H22 | 0.1° | 0.1° |
| C26 | C21 | N18 | C19 | 165.9° | 115.7° |
| C21 | C26 | C25 | F27 | 180.0° | 180.0° |
| C26 | C21 | C22 | H22 | 179.2° | 179.8° |
| C21 | C26 | C25 | H23 | 179.6° | 179.7° |
| C16 | N15 | C20 | C19 | 48.2° | 51.3° |
| N15 | C16 | H6 | H7 | 120.3° | 120.3° |
| N15 | C16 | C17 | H8 | 61.5° | 66.1° |
| N15 | C16 | C17 | H9 | 177.5° | 173.8° |
| C16 | N15 | C20 | H20 | 168.3° | 170.9° |
| C16 | N15 | C20 | H21 | 72.0° | 68.5° |
| N18 | C19 | C20 | H10 | 119.6° | 119.9° |
| N18 | C19 | C20 | H11 | 119.6° | 119.9° |
| N18 | C19 | C20 | N15 | 53.2° | 53.9° |
| C19 | N18 | C17 | H8 | 49.4° | 56.9° |
| C19 | N18 | C17 | H9 | 170.5° | 176.9° |
| N18 | C19 | H10 | H11 | 121.1° | 120.0° |
| N18 | C19 | C20 | H20 | 173.3° | 173.5° |
| N18 | C19 | C20 | H21 | 67.0° | 65.9° |
| C19 | C20 | N15 | H20 | 120.2° | 119.7° |
| C19 | C20 | N15 | H21 | 120.1° | 119.8° |
| C20 | C19 | H10 | H11 | 121.1° | 120.1° |
| C19 | C20 | H20 | H21 | 119.5° | 120.5° |
| C20 | N15 | C16 | H6 | 69.5° | 68.5° |
| C20 | N15 | C16 | H7 | 170.3° | 171.1° |
| N15 | C20 | C19 | H10 | 66.5° | 66.1° |
| N15 | C20 | C19 | H11 | 172.8° | 173.8° |
| N15 | C20 | H20 | H21 | 119.5° | 120.5° |
| F27 | C26 | C25 | H23 | 0.3° | 0.3° |
| H1 | C4 | C6 | H2 | 61.0° | 179.9° |
| H1 | C4 | C6 | H3 | 59.0° | 60.0° |
| H1 | C4 | C6 | H4 | 179.0° | 59.9° |
| H1 | C4 | N3 | H13 | 110.2° | 145.0° |
| H2 | C6 | H3 | H4 | 120.0° | 120.0° |
| H5 | C8 | C9 | H14 | 0.3° | 0.1° |
| H6 | C16 | C17 | H8 | 178.7° | 174.2° |
| H6 | C16 | C17 | H9 | 57.6° | 54.1° |
| H7 | C16 | C17 | H8 | 58.4° | 53.7° |
| H7 | C16 | C17 | H9 | 62.7° | 66.5° |
| H10 | C19 | C20 | H20 | 53.7° | 53.6° |
| H10 | C19 | C20 | H21 | 173.4° | 174.2° |
| H11 | C19 | C20 | H20 | 67.1° | 66.6° |
| H11 | C19 | C20 | H21 | 52.6° | 54.0° |
| H12 | C23 | C22 | H22 | 0.6° | 0.1° |
| H14 | C9 | C10 | H15 | 0.0° | 0.1° |
| H16 | C13 | H17 | H18 | 120.0° | 120.0° |
