YR6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | trip | 1.14Å | 1.14Å | |
| C2 | C3 | sing | 1.43Å | 1.42Å | |
| C3 | C4 | sing | 1.47Å | 1.45Å | |
| C3 | C24 | doub | 1.39Å | 1.38Å | |
| C4 | O5 | doub | 1.22Å | 1.24Å | |
| C4 | N6 | sing | 1.35Å | 1.35Å | |
| N6 | C7 | sing | 1.39Å | 1.37Å | |
| C7 | N8 | doub | 1.32Å | 1.34Å | Aromatic |
| C7 | N23 | sing | 1.32Å | 1.34Å | Aromatic |
| N8 | C9 | sing | 1.32Å | 1.34Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | S11 | sing | 1.76Å | 1.79Å | |
| C10 | C15 | sing | 1.40Å | 1.43Å | Aromatic |
| S11 | C12 | sing | 1.81Å | 1.74Å | |
| S11 | O13 | doub | 1.42Å | 1.44Å | |
| S11 | O14 | doub | 1.42Å | 1.43Å | |
| C15 | C16 | sing | 1.48Å | 1.49Å | |
| C15 | N23 | doub | 1.33Å | 1.34Å | Aromatic |
| C16 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
| C16 | C21 | sing | 1.39Å | 1.40Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C20 | sing | 1.39Å | 1.38Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | F22 | sing | 1.35Å | 1.36Å | |
| C24 | O25 | sing | 1.35Å | 1.32Å | |
| C24 | C26 | sing | 1.47Å | 1.43Å | |
| C26 | C27 | doub | 1.39Å | 1.36Å | Aromatic |
| C26 | C30 | sing | 1.47Å | 1.41Å | Aromatic |
| C27 | O28 | sing | 1.34Å | 1.34Å | Aromatic |
| C27 | C31 | sing | 1.51Å | 1.48Å | |
| O28 | N29 | sing | 1.21Å | 1.41Å | Aromatic |
| N29 | C30 | doub | 1.30Å | 1.30Å | Aromatic |
| C17 | H37 | sing | 1.08Å | 1.08Å | |
| C18 | H38 | sing | 1.08Å | 1.08Å | |
| C19 | H39 | sing | 1.08Å | 1.08Å | |
| C21 | H40 | sing | 1.08Å | 1.08Å | |
| N6 | H32 | sing | 0.97Å | 1.00Å | |
| C9 | H33 | sing | 1.08Å | 1.08Å | |
| C12 | H35 | sing | 1.09Å | 1.10Å | |
| C12 | H34 | sing | 1.09Å | 1.10Å | |
| C12 | H36 | sing | 1.09Å | 1.10Å | |
| O25 | H41 | sing | 0.97Å | 0.95Å | |
| C30 | H42 | sing | 1.08Å | 1.08Å | |
| C31 | H45 | sing | 1.09Å | 1.10Å | |
| C31 | H44 | sing | 1.09Å | 1.10Å | |
| C31 | H43 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C2 | C3 | 177.8° | 179.9° |
| C2 | C3 | C4 | 115.0° | 120.0° |
| C2 | C3 | C24 | 119.5° | 120.1° |
| C4 | C3 | C24 | 125.4° | 120.0° |
| C3 | C4 | O5 | 119.8° | 120.0° |
| C3 | C4 | N6 | 116.6° | 120.0° |
| C3 | C24 | O25 | 120.9° | 120.0° |
| C3 | C24 | C26 | 125.5° | 120.0° |
| O5 | C4 | N6 | 123.4° | 120.0° |
| C4 | N6 | C7 | 129.5° | 120.0° |
| C4 | N6 | H32 | 115.3° | 120.0° |
| N6 | C7 | N8 | 118.7° | 119.2° |
| N6 | C7 | N23 | 114.6° | 119.1° |
| C7 | N6 | H32 | 115.3° | 120.0° |
| N8 | C7 | N23 | 126.5° | 121.7° |
| C7 | N8 | C9 | 115.7° | 121.0° |
| C7 | N23 | C15 | 117.5° | 120.6° |
| N8 | C9 | C10 | 123.9° | 119.3° |
| N8 | C9 | H33 | 118.0° | 120.4° |
| C9 | C10 | S11 | 118.2° | 120.8° |
| C9 | C10 | C15 | 115.7° | 118.4° |
| C10 | C9 | H33 | 118.1° | 120.3° |
| S11 | C10 | C15 | 126.0° | 120.8° |
| C10 | S11 | C12 | 107.8° | 104.4° |
| C10 | S11 | O13 | 106.5° | 104.3° |
| C10 | S11 | O14 | 107.6° | 104.3° |
| C10 | C15 | C16 | 125.6° | 120.5° |
| C10 | C15 | N23 | 120.7° | 119.0° |
| C12 | S11 | O13 | 108.1° | 110.6° |
| C12 | S11 | O14 | 108.6° | 110.5° |
| S11 | C12 | H35 | 109.5° | 109.4° |
| S11 | C12 | H34 | 109.4° | 109.4° |
| S11 | C12 | H36 | 109.5° | 109.5° |
| O13 | S11 | O14 | 117.9° | 121.0° |
| C16 | C15 | N23 | 113.7° | 120.5° |
| C15 | C16 | C17 | 121.0° | 120.1° |
| C15 | C16 | C21 | 120.2° | 120.1° |
| C17 | C16 | C21 | 118.7° | 119.8° |
| C16 | C17 | C18 | 120.7° | 119.9° |
| C16 | C17 | H37 | 119.6° | 120.1° |
| C16 | C21 | C20 | 118.8° | 119.8° |
| C16 | C21 | H40 | 120.6° | 120.1° |
| C17 | C18 | C19 | 120.5° | 120.1° |
| C18 | C17 | H37 | 119.6° | 120.0° |
| C17 | C18 | H38 | 119.8° | 119.9° |
| C18 | C19 | C20 | 117.7° | 120.2° |
| C19 | C18 | H38 | 119.7° | 119.9° |
| C18 | C19 | H39 | 121.2° | 119.8° |
| C19 | C20 | C21 | 123.4° | 120.1° |
| C19 | C20 | F22 | 118.6° | 119.9° |
| C20 | C19 | H39 | 121.2° | 119.9° |
| C21 | C20 | F22 | 118.0° | 120.0° |
| C20 | C21 | H40 | 120.6° | 120.1° |
| O25 | C24 | C26 | 113.5° | 120.0° |
| C24 | O25 | H41 | 109.5° | 116.9° |
| C24 | C26 | C27 | 130.5° | 128.7° |
| C24 | C26 | C30 | 125.3° | 128.6° |
| C27 | C26 | C30 | 103.7° | 102.6° |
| C26 | C27 | O28 | 109.5° | 106.1° |
| C26 | C27 | C31 | 134.5° | 126.9° |
| C26 | C30 | N29 | 112.9° | 105.3° |
| C26 | C30 | H42 | 123.6° | 127.3° |
| O28 | C27 | C31 | 116.0° | 126.9° |
| C27 | O28 | N29 | 109.0° | 113.2° |
| C27 | C31 | H45 | 109.5° | 109.4° |
| C27 | C31 | H44 | 109.5° | 109.4° |
| C27 | C31 | H43 | 109.4° | 109.4° |
| O28 | N29 | C30 | 104.8° | 112.7° |
| N29 | C30 | H42 | 123.6° | 127.3° |
| H35 | C12 | H34 | 109.5° | 109.5° |
| H35 | C12 | H36 | 109.5° | 109.5° |
| H34 | C12 | H36 | 109.5° | 109.5° |
| H45 | C31 | H44 | 109.4° | 109.5° |
| H45 | C31 | H43 | 109.5° | 109.5° |
| H44 | C31 | H43 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | C3 | C4 | 2.0° | 150.0° |
| N1 | C2 | C3 | C24 | 174.7° | 30.1° |
| C2 | C3 | C4 | C24 | 176.4° | 179.9° |
| C2 | C3 | C4 | O5 | 3.2° | 172.9° |
| C2 | C3 | C4 | N6 | 178.0° | 7.1° |
| C2 | C3 | C24 | O25 | 178.5° | 171.2° |
| C2 | C3 | C24 | C26 | 2.4° | 8.8° |
| C3 | C4 | O5 | N6 | 174.4° | 180.0° |
| C3 | C4 | N6 | C7 | 176.6° | 179.9° |
| C4 | C3 | C24 | O25 | 2.2° | 8.8° |
| C4 | C3 | C24 | C26 | 173.9° | 171.3° |
| C3 | C4 | N6 | H32 | 3.4° | 0.0° |
| C24 | C3 | C4 | O5 | 179.6° | 7.2° |
| C24 | C3 | C4 | N6 | 5.6° | 172.9° |
| C3 | C24 | O25 | C26 | 176.5° | 180.0° |
| C3 | C24 | C26 | C27 | 153.9° | 129.0° |
| C3 | C24 | C26 | C30 | 35.7° | 50.7° |
| C3 | C24 | O25 | H41 | 180.0° | 5.6° |
| O5 | C4 | N6 | C7 | 8.8° | 0.0° |
| O5 | C4 | N6 | H32 | 171.2° | 180.0° |
| C4 | N6 | C7 | H32 | 180.0° | 179.9° |
| C4 | N6 | C7 | N8 | 10.3° | 0.1° |
| C4 | N6 | C7 | N23 | 164.1° | 179.7° |
| N6 | C7 | N8 | N23 | 173.6° | 179.8° |
| N6 | C7 | N8 | C9 | 177.6° | 179.9° |
| N6 | C7 | N23 | C15 | 176.7° | 180.0° |
| C7 | N8 | C9 | C10 | 2.5° | 0.0° |
| N8 | C7 | N23 | C15 | 2.8° | 0.2° |
| N8 | C7 | N6 | H32 | 169.7° | 180.0° |
| C7 | N8 | C9 | H33 | 177.5° | 179.9° |
| N23 | C7 | N8 | C9 | 4.0° | 0.2° |
| C7 | N23 | C15 | C10 | 0.2° | 0.1° |
| C7 | N23 | C15 | C16 | 177.7° | 180.0° |
| N23 | C7 | N6 | H32 | 15.9° | 0.2° |
| N8 | C9 | C10 | H33 | 180.0° | 179.9° |
| N8 | C9 | C10 | S11 | 177.5° | 180.0° |
| N8 | C9 | C10 | C15 | 0.2° | 0.3° |
| C9 | C10 | S11 | C15 | 177.5° | 179.7° |
| C9 | C10 | S11 | C12 | 122.9° | 125.4° |
| C9 | C10 | S11 | O13 | 121.3° | 118.5° |
| C9 | C10 | S11 | O14 | 6.0° | 9.4° |
| C9 | C10 | C15 | C16 | 178.6° | 179.7° |
| C9 | C10 | C15 | N23 | 1.0° | 0.3° |
| C10 | S11 | C12 | O13 | 114.8° | 111.6° |
| C10 | S11 | C12 | O14 | 116.3° | 111.6° |
| C10 | S11 | O13 | O14 | 120.9° | 116.8° |
| S11 | C10 | C15 | C16 | 3.9° | 0.0° |
| S11 | C10 | C15 | N23 | 178.5° | 180.0° |
| S11 | C10 | C9 | H33 | 2.5° | 0.1° |
| C10 | S11 | C12 | H35 | 180.0° | 60.0° |
| C10 | S11 | C12 | H34 | 60.0° | 179.9° |
| C10 | S11 | C12 | H36 | 60.0° | 60.0° |
| C15 | C10 | S11 | C12 | 59.7° | 54.3° |
| C15 | C10 | S11 | O13 | 56.1° | 61.8° |
| C15 | C10 | S11 | O14 | 176.6° | 170.3° |
| C10 | C15 | C16 | N23 | 177.7° | 179.9° |
| C10 | C15 | C16 | C17 | 61.7° | 122.5° |
| C10 | C15 | C16 | C21 | 123.0° | 57.8° |
| C15 | C10 | C9 | H33 | 179.7° | 179.7° |
| C12 | S11 | O13 | O14 | 123.5° | 131.5° |
| S11 | C12 | H35 | H34 | 120.0° | 119.9° |
| S11 | C12 | H35 | H36 | 120.0° | 120.0° |
| S11 | C12 | H34 | H36 | 120.0° | 120.0° |
| O13 | S11 | C12 | H35 | 65.2° | 51.6° |
| O13 | S11 | C12 | H34 | 174.7° | 68.3° |
| O13 | S11 | C12 | H36 | 54.8° | 171.6° |
| O14 | S11 | C12 | H35 | 63.8° | 171.6° |
| O14 | S11 | C12 | H34 | 56.3° | 68.4° |
| O14 | S11 | C12 | H36 | 176.2° | 51.6° |
| C15 | C16 | C17 | C21 | 175.4° | 179.7° |
| C15 | C16 | C17 | C18 | 179.8° | 180.0° |
| C15 | C16 | C21 | C20 | 177.1° | 179.8° |
| C15 | C16 | C17 | H37 | 0.2° | 0.0° |
| C15 | C16 | C21 | H40 | 2.9° | 0.0° |
| N23 | C15 | C16 | C17 | 116.0° | 57.6° |
| N23 | C15 | C16 | C21 | 59.3° | 122.1° |
| C16 | C17 | C18 | H37 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 4.3° | 0.1° |
| C17 | C16 | C21 | C20 | 1.7° | 0.5° |
| C16 | C17 | C18 | H38 | 175.7° | 180.0° |
| C17 | C16 | C21 | H40 | 178.3° | 179.7° |
| C21 | C16 | C17 | C18 | 4.4° | 0.2° |
| C16 | C21 | C20 | C19 | 1.2° | 0.4° |
| C16 | C21 | C20 | H40 | 180.0° | 179.8° |
| C16 | C21 | C20 | F22 | 179.6° | 179.7° |
| C21 | C16 | C17 | H37 | 175.6° | 179.8° |
| C17 | C18 | C19 | H38 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 1.4° | 0.1° |
| C17 | C18 | C19 | H39 | 178.6° | 180.0° |
| C18 | C19 | C20 | H39 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 1.3° | 0.1° |
| C18 | C19 | C20 | F22 | 179.5° | 180.0° |
| C19 | C18 | C17 | H37 | 175.7° | 179.9° |
| C19 | C20 | C21 | F22 | 179.2° | 179.9° |
| C20 | C19 | C18 | H38 | 178.6° | 180.0° |
| C19 | C20 | C21 | H40 | 178.8° | 179.8° |
| C21 | C20 | C19 | H39 | 178.6° | 179.8° |
| F22 | C20 | C19 | H39 | 0.6° | 0.1° |
| F22 | C20 | C21 | H40 | 0.4° | 0.1° |
| O25 | C24 | C26 | C27 | 29.8° | 51.0° |
| O25 | C24 | C26 | C30 | 140.6° | 129.3° |
| C24 | C26 | C27 | C30 | 172.0° | 179.8° |
| C24 | C26 | C27 | O28 | 174.8° | 180.0° |
| C24 | C26 | C27 | C31 | 6.9° | 0.0° |
| C24 | C26 | C30 | N29 | 176.3° | 179.9° |
| C26 | C24 | O25 | H41 | 3.5° | 174.4° |
| C24 | C26 | C30 | H42 | 3.7° | 0.0° |
| C26 | C27 | O28 | C31 | 178.6° | 179.9° |
| C26 | C27 | O28 | N29 | 1.2° | 0.1° |
| C27 | C26 | C30 | N29 | 3.7° | 0.4° |
| C27 | C26 | C30 | H42 | 176.3° | 179.8° |
| C26 | C27 | C31 | H45 | 178.2° | 94.9° |
| C26 | C27 | C31 | H44 | 61.8° | 145.1° |
| C26 | C27 | C31 | H43 | 58.2° | 25.1° |
| C30 | C26 | C27 | O28 | 2.8° | 0.2° |
| C30 | C26 | C27 | C31 | 178.9° | 179.8° |
| C26 | C30 | N29 | O28 | 3.0° | 0.4° |
| C26 | C30 | N29 | H42 | 180.0° | 179.8° |
| C27 | O28 | N29 | C30 | 1.2° | 0.3° |
| O28 | C27 | C31 | H45 | 0.0° | 85.0° |
| O28 | C27 | C31 | H44 | 120.0° | 35.0° |
| O28 | C27 | C31 | H43 | 120.0° | 155.0° |
| C31 | C27 | O28 | N29 | 179.8° | 180.0° |
| C27 | C31 | H45 | H44 | 120.0° | 119.9° |
| C27 | C31 | H45 | H43 | 120.0° | 120.0° |
| C27 | C31 | H44 | H43 | 120.0° | 120.0° |
| O28 | N29 | C30 | H42 | 177.0° | 179.7° |
| H37 | C17 | C18 | H38 | 4.2° | 0.0° |
| H38 | C18 | C19 | H39 | 1.4° | 0.1° |
| H35 | C12 | H34 | H36 | 120.0° | 120.1° |
| H45 | C31 | H44 | H43 | 120.0° | 120.1° |
