2RU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F21 | C20 | sing | 1.40Å | 1.33Å | |
| F22 | C20 | sing | 1.40Å | 1.31Å | |
| C20 | F23 | sing | 1.40Å | 1.31Å | |
| C20 | C19 | sing | 1.51Å | 1.49Å | |
| C18 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| C19 | C24 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C1 | doub | 1.39Å | 1.41Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C25 | C1 | sing | 1.39Å | 1.40Å | Aromatic |
| C1 | N2 | sing | 1.40Å | 1.38Å | |
| N2 | C3 | sing | 1.35Å | 1.36Å | |
| C3 | O16 | doub | 1.22Å | 1.22Å | |
| C3 | N4 | sing | 1.35Å | 1.35Å | |
| N4 | C5 | sing | 1.47Å | 1.48Å | |
| C5 | C15 | sing | 1.53Å | 1.53Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C15 | C14 | sing | 1.53Å | 1.55Å | |
| C6 | C7 | sing | 1.53Å | 1.53Å | |
| C12 | C10 | sing | 1.53Å | 1.51Å | |
| C14 | N8 | sing | 1.47Å | 1.48Å | |
| C7 | N8 | sing | 1.47Å | 1.48Å | |
| N8 | C9 | sing | 1.35Å | 1.36Å | |
| C10 | C9 | sing | 1.51Å | 1.51Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C9 | O13 | doub | 1.21Å | 1.24Å | |
| C18 | H1 | sing | 1.08Å | 1.08Å | |
| C17 | H2 | sing | 1.08Å | 1.08Å | |
| C24 | H3 | sing | 1.08Å | 1.08Å | |
| C25 | H4 | sing | 1.08Å | 1.08Å | |
| N2 | H5 | sing | 0.97Å | 1.00Å | |
| N4 | H6 | sing | 0.97Å | 1.00Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C6 | H14 | sing | 1.09Å | 1.10Å | |
| C6 | H15 | sing | 1.09Å | 1.10Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C12 | H19 | sing | 1.09Å | 1.10Å | |
| C11 | H20 | sing | 1.09Å | 1.10Å | |
| C11 | H21 | sing | 1.09Å | 1.10Å | |
| C11 | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F21 | C20 | F22 | 114.9° | 109.5° |
| F21 | C20 | F23 | 111.4° | 109.5° |
| F21 | C20 | C19 | 107.7° | 109.5° |
| F22 | C20 | F23 | 102.6° | 109.5° |
| F22 | C20 | C19 | 106.7° | 109.4° |
| F23 | C20 | C19 | 113.6° | 109.5° |
| C20 | C19 | C18 | 123.3° | 120.0° |
| C20 | C19 | C24 | 116.4° | 119.9° |
| C19 | C18 | C17 | 119.5° | 120.1° |
| C18 | C19 | C24 | 120.3° | 120.1° |
| C19 | C18 | H1 | 120.3° | 119.9° |
| C18 | C17 | C1 | 121.1° | 119.9° |
| C17 | C18 | H1 | 120.3° | 120.0° |
| C18 | C17 | H2 | 119.5° | 120.1° |
| C19 | C24 | C25 | 119.7° | 120.1° |
| C19 | C24 | H3 | 120.1° | 120.0° |
| C17 | C1 | C25 | 117.3° | 119.9° |
| C17 | C1 | N2 | 121.0° | 120.0° |
| C1 | C17 | H2 | 119.5° | 120.1° |
| C24 | C25 | C1 | 122.1° | 119.9° |
| C25 | C24 | H3 | 120.1° | 120.0° |
| C24 | C25 | H4 | 119.0° | 120.0° |
| C25 | C1 | N2 | 121.5° | 120.1° |
| C1 | C25 | H4 | 118.9° | 120.1° |
| C1 | N2 | C3 | 127.3° | 120.0° |
| C1 | N2 | H5 | 116.4° | 120.0° |
| N2 | C3 | O16 | 122.4° | 119.9° |
| N2 | C3 | N4 | 116.6° | 120.0° |
| C3 | N2 | H5 | 116.3° | 120.0° |
| O16 | C3 | N4 | 120.9° | 120.1° |
| C3 | N4 | C5 | 127.6° | 120.0° |
| C3 | N4 | H6 | 116.2° | 120.0° |
| N4 | C5 | C15 | 117.6° | 109.5° |
| N4 | C5 | C6 | 106.6° | 109.5° |
| C5 | N4 | H6 | 116.2° | 120.0° |
| N4 | C5 | H7 | 108.8° | 109.5° |
| C15 | C5 | C6 | 107.3° | 109.6° |
| C5 | C15 | C14 | 114.7° | 109.3° |
| C15 | C5 | H7 | 108.1° | 109.5° |
| C5 | C15 | H8 | 108.1° | 109.5° |
| C5 | C15 | H9 | 108.2° | 109.5° |
| C5 | C6 | C7 | 113.3° | 109.3° |
| C6 | C5 | H7 | 108.1° | 109.4° |
| C5 | C6 | H14 | 108.5° | 109.5° |
| C5 | C6 | H15 | 108.5° | 109.5° |
| C15 | C14 | N8 | 110.5° | 108.8° |
| C14 | C15 | H8 | 108.1° | 109.5° |
| C14 | C15 | H9 | 108.1° | 109.5° |
| C15 | C14 | H10 | 109.2° | 109.6° |
| C15 | C14 | H11 | 109.2° | 109.5° |
| C6 | C7 | N8 | 111.6° | 108.8° |
| C6 | C7 | H12 | 109.0° | 109.6° |
| C6 | C7 | H13 | 108.9° | 109.6° |
| C7 | C6 | H14 | 108.5° | 109.5° |
| C7 | C6 | H15 | 108.5° | 109.5° |
| C12 | C10 | C9 | 109.3° | 109.5° |
| C12 | C10 | C11 | 108.6° | 109.4° |
| C12 | C10 | H16 | 109.3° | 109.5° |
| C10 | C12 | H17 | 109.5° | 109.5° |
| C10 | C12 | H18 | 109.5° | 109.5° |
| C10 | C12 | H19 | 109.5° | 109.4° |
| C14 | N8 | C7 | 113.2° | 118.7° |
| C14 | N8 | C9 | 127.3° | 120.6° |
| N8 | C14 | H10 | 109.2° | 109.6° |
| N8 | C14 | H11 | 109.2° | 109.6° |
| C7 | N8 | C9 | 119.4° | 120.6° |
| N8 | C7 | H12 | 108.9° | 109.6° |
| N8 | C7 | H13 | 108.9° | 109.6° |
| N8 | C9 | C10 | 119.7° | 120.0° |
| N8 | C9 | O13 | 122.1° | 120.0° |
| C9 | C10 | C11 | 111.3° | 109.4° |
| C10 | C9 | O13 | 118.1° | 120.0° |
| C9 | C10 | H16 | 109.3° | 109.5° |
| C11 | C10 | H16 | 109.1° | 109.4° |
| C10 | C11 | H20 | 109.5° | 109.5° |
| C10 | C11 | H21 | 109.4° | 109.5° |
| C10 | C11 | H22 | 109.5° | 109.5° |
| H8 | C15 | H9 | 109.5° | 109.6° |
| H10 | C14 | H11 | 109.5° | 109.7° |
| H12 | C7 | H13 | 109.5° | 109.7° |
| H14 | C6 | H15 | 109.5° | 109.5° |
| H17 | C12 | H18 | 109.5° | 109.5° |
| H17 | C12 | H19 | 109.5° | 109.4° |
| H18 | C12 | H19 | 109.5° | 109.5° |
| H20 | C11 | H21 | 109.5° | 109.4° |
| H20 | C11 | H22 | 109.5° | 109.4° |
| H21 | C11 | H22 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F21 | C20 | F22 | F23 | 121.1° | 120.0° |
| F21 | C20 | F22 | C19 | 119.2° | 120.0° |
| F21 | C20 | F23 | C19 | 121.8° | 120.0° |
| F21 | C20 | C19 | C18 | 22.9° | 150.3° |
| F21 | C20 | C19 | C24 | 156.6° | 30.0° |
| F22 | C20 | F23 | C19 | 114.8° | 120.0° |
| F22 | C20 | C19 | C18 | 146.7° | 30.3° |
| F22 | C20 | C19 | C24 | 32.8° | 150.0° |
| F23 | C20 | C19 | C18 | 100.9° | 89.7° |
| F23 | C20 | C19 | C24 | 79.5° | 90.0° |
| C20 | C19 | C18 | C24 | 179.5° | 179.7° |
| C20 | C19 | C18 | C17 | 179.9° | 180.0° |
| C20 | C19 | C24 | C25 | 179.3° | 180.0° |
| C20 | C19 | C18 | H1 | 0.1° | 0.0° |
| C20 | C19 | C24 | H3 | 0.7° | 0.1° |
| C19 | C18 | C17 | H1 | 180.0° | 180.0° |
| C19 | C18 | C17 | C1 | 0.4° | 0.0° |
| C18 | C19 | C24 | C25 | 1.2° | 0.3° |
| C19 | C18 | C17 | H2 | 179.6° | 179.9° |
| C18 | C19 | C24 | H3 | 178.8° | 179.8° |
| C17 | C18 | C19 | C24 | 0.4° | 0.3° |
| C18 | C17 | C1 | H2 | 180.0° | 179.9° |
| C18 | C17 | C1 | C25 | 0.4° | 0.3° |
| C18 | C17 | C1 | N2 | 175.3° | 179.9° |
| C19 | C24 | C25 | H3 | 180.0° | 179.9° |
| C19 | C24 | C25 | C1 | 1.2° | 0.0° |
| C24 | C19 | C18 | H1 | 179.6° | 179.7° |
| C19 | C24 | C25 | H4 | 178.8° | 180.0° |
| C17 | C1 | C25 | C24 | 0.4° | 0.3° |
| C17 | C1 | C25 | N2 | 175.6° | 179.7° |
| C17 | C1 | N2 | C3 | 157.3° | 149.4° |
| C1 | C17 | C18 | H1 | 179.6° | 180.0° |
| C17 | C1 | C25 | H4 | 179.6° | 179.6° |
| C17 | C1 | N2 | H5 | 22.7° | 30.7° |
| C24 | C25 | C1 | H4 | 180.0° | 179.9° |
| C24 | C25 | C1 | N2 | 176.1° | 180.0° |
| C25 | C1 | N2 | C3 | 18.2° | 30.9° |
| C25 | C1 | C17 | H2 | 179.6° | 179.8° |
| C1 | C25 | C24 | H3 | 178.8° | 180.0° |
| C25 | C1 | N2 | H5 | 161.8° | 149.1° |
| C1 | N2 | C3 | H5 | 180.0° | 179.9° |
| C1 | N2 | C3 | O16 | 0.3° | 5.5° |
| C1 | N2 | C3 | N4 | 176.2° | 174.5° |
| N2 | C1 | C17 | H2 | 4.7° | 0.1° |
| N2 | C1 | C25 | H4 | 3.9° | 0.1° |
| N2 | C3 | O16 | N4 | 176.3° | 180.0° |
| N2 | C3 | N4 | C5 | 167.0° | 180.0° |
| N2 | C3 | N4 | H6 | 13.0° | 0.0° |
| O16 | C3 | N4 | C5 | 9.5° | 0.0° |
| O16 | C3 | N2 | H5 | 179.8° | 174.6° |
| O16 | C3 | N4 | H6 | 170.5° | 180.0° |
| C3 | N4 | C5 | H6 | 180.0° | 180.0° |
| C3 | N4 | C5 | C15 | 70.7° | 155.0° |
| C3 | N4 | C5 | C6 | 168.9° | 84.9° |
| N4 | C3 | N2 | H5 | 3.8° | 5.4° |
| C3 | N4 | C5 | H7 | 52.5° | 35.0° |
| N4 | C5 | C15 | C6 | 120.1° | 120.0° |
| N4 | C5 | C15 | H7 | 123.6° | 120.0° |
| N4 | C5 | C6 | H7 | 116.8° | 120.0° |
| N4 | C5 | C15 | C14 | 172.7° | 178.6° |
| N4 | C5 | C6 | C7 | 179.9° | 178.6° |
| N4 | C5 | C15 | H8 | 51.9° | 61.5° |
| N4 | C5 | C15 | H9 | 66.5° | 58.7° |
| N4 | C5 | C6 | H14 | 59.5° | 58.6° |
| N4 | C5 | C6 | H15 | 59.4° | 61.5° |
| C15 | C5 | C6 | H7 | 116.4° | 120.0° |
| C5 | C15 | C14 | H8 | 120.8° | 119.9° |
| C5 | C15 | C14 | H9 | 120.8° | 119.9° |
| C15 | C5 | C6 | C7 | 53.2° | 61.4° |
| C5 | C15 | C14 | N8 | 53.5° | 54.6° |
| C15 | C5 | N4 | H6 | 109.3° | 25.0° |
| C5 | C15 | H8 | H9 | 117.6° | 120.1° |
| C5 | C15 | C14 | H10 | 173.7° | 174.4° |
| C5 | C15 | C14 | H11 | 66.6° | 65.2° |
| C15 | C5 | C6 | H14 | 173.7° | 178.7° |
| C15 | C5 | C6 | H15 | 67.4° | 58.5° |
| C6 | C5 | C15 | C14 | 52.6° | 61.4° |
| C5 | C6 | C7 | H14 | 120.6° | 120.0° |
| C5 | C6 | C7 | H15 | 120.5° | 119.9° |
| C5 | C6 | C7 | N8 | 55.9° | 54.6° |
| C6 | C5 | N4 | H6 | 11.1° | 95.1° |
| C6 | C5 | C15 | H8 | 68.1° | 58.6° |
| C6 | C5 | C15 | H9 | 173.4° | 178.7° |
| C5 | C6 | C7 | H12 | 64.4° | 174.4° |
| C5 | C6 | C7 | H13 | 176.2° | 65.2° |
| C5 | C6 | H14 | H15 | 118.2° | 120.1° |
| C15 | C14 | N8 | H10 | 120.2° | 119.8° |
| C15 | C14 | N8 | H11 | 120.1° | 119.8° |
| C15 | C14 | N8 | C7 | 53.2° | 53.6° |
| C15 | C14 | N8 | C9 | 131.1° | 126.4° |
| C14 | C15 | C5 | H7 | 63.7° | 58.6° |
| C14 | C15 | H8 | H9 | 117.6° | 120.1° |
| C15 | C14 | H10 | H11 | 119.5° | 120.3° |
| C6 | C7 | N8 | C14 | 55.1° | 53.6° |
| C6 | C7 | N8 | H12 | 120.3° | 119.8° |
| C6 | C7 | N8 | H13 | 120.3° | 119.8° |
| C6 | C7 | N8 | C9 | 128.8° | 126.4° |
| C7 | C6 | C5 | H7 | 63.2° | 58.7° |
| C6 | C7 | H12 | H13 | 119.0° | 120.4° |
| C7 | C6 | H14 | H15 | 118.3° | 120.0° |
| C12 | C10 | C9 | N8 | 71.9° | 165.2° |
| C12 | C10 | C9 | C11 | 119.9° | 120.0° |
| C12 | C10 | C9 | H16 | 119.6° | 120.1° |
| C12 | C10 | C11 | H16 | 119.0° | 120.0° |
| C12 | C10 | C9 | O13 | 109.8° | 14.7° |
| C10 | C12 | H17 | H18 | 120.0° | 120.0° |
| C10 | C12 | H17 | H19 | 120.0° | 120.0° |
| C10 | C12 | H18 | H19 | 120.0° | 120.0° |
| C12 | C10 | C11 | H20 | 180.0° | 175.2° |
| C12 | C10 | C11 | H21 | 60.0° | 55.1° |
| C12 | C10 | C11 | H22 | 60.0° | 64.9° |
| C14 | N8 | C7 | C9 | 176.1° | 180.0° |
| C14 | N8 | C9 | C10 | 11.3° | 174.0° |
| C14 | N8 | C9 | O13 | 166.9° | 5.9° |
| N8 | C14 | C15 | H8 | 67.2° | 65.3° |
| N8 | C14 | C15 | H9 | 174.3° | 174.6° |
| N8 | C14 | H10 | H11 | 119.5° | 120.4° |
| C14 | N8 | C7 | H12 | 65.2° | 173.4° |
| C14 | N8 | C7 | H13 | 175.5° | 66.2° |
| C7 | N8 | C9 | C10 | 173.2° | 6.0° |
| C7 | N8 | C9 | O13 | 8.6° | 174.1° |
| C7 | N8 | C14 | H10 | 173.3° | 173.4° |
| C7 | N8 | C14 | H11 | 67.0° | 66.1° |
| N8 | C7 | H12 | H13 | 119.0° | 120.3° |
| N8 | C7 | C6 | H14 | 176.5° | 174.6° |
| N8 | C7 | C6 | H15 | 64.6° | 65.3° |
| N8 | C9 | C10 | O13 | 178.3° | 179.9° |
| N8 | C9 | C10 | C11 | 168.2° | 74.8° |
| C9 | N8 | C14 | H10 | 10.9° | 6.6° |
| C9 | N8 | C14 | H11 | 108.8° | 113.9° |
| C9 | N8 | C7 | H12 | 110.9° | 6.6° |
| C9 | N8 | C7 | H13 | 8.4° | 113.8° |
| N8 | C9 | C10 | H16 | 47.7° | 45.1° |
| C9 | C10 | C11 | H16 | 120.6° | 120.0° |
| C9 | C10 | C12 | H17 | 180.0° | 59.9° |
| C9 | C10 | C12 | H18 | 60.0° | 180.0° |
| C9 | C10 | C12 | H19 | 60.0° | 60.0° |
| C9 | C10 | C11 | H20 | 59.6° | 64.9° |
| C9 | C10 | C11 | H21 | 60.4° | 175.1° |
| C9 | C10 | C11 | H22 | 179.6° | 55.1° |
| C11 | C10 | C9 | O13 | 10.1° | 105.3° |
| C11 | C10 | C12 | H17 | 58.5° | 60.0° |
| C11 | C10 | C12 | H18 | 61.6° | 60.0° |
| C11 | C10 | C12 | H19 | 178.5° | 180.0° |
| C10 | C11 | H20 | H21 | 120.0° | 120.1° |
| C10 | C11 | H20 | H22 | 120.0° | 120.0° |
| C10 | C11 | H21 | H22 | 120.0° | 120.0° |
| O13 | C9 | C10 | H16 | 130.6° | 134.8° |
| H1 | C18 | C17 | H2 | 0.4° | 0.1° |
| H3 | C24 | C25 | H4 | 1.2° | 0.1° |
| H6 | N4 | C5 | H7 | 127.5° | 145.0° |
| H7 | C5 | C15 | H8 | 175.5° | 178.5° |
| H7 | C5 | C15 | H9 | 57.0° | 61.3° |
| H7 | C5 | C6 | H14 | 57.3° | 61.3° |
| H7 | C5 | C6 | H15 | 176.2° | 178.6° |
| H8 | C15 | C14 | H10 | 52.9° | 54.5° |
| H8 | C15 | C14 | H11 | 172.6° | 174.9° |
| H9 | C15 | C14 | H10 | 65.5° | 65.6° |
| H9 | C15 | C14 | H11 | 54.2° | 54.8° |
| H12 | C7 | C6 | H14 | 56.1° | 65.6° |
| H12 | C7 | C6 | H15 | 175.1° | 54.5° |
| H13 | C7 | C6 | H14 | 63.2° | 54.8° |
| H13 | C7 | C6 | H15 | 55.7° | 174.9° |
| H16 | C10 | C12 | H17 | 60.4° | 180.0° |
| H16 | C10 | C12 | H18 | 179.6° | 60.0° |
| H16 | C10 | C12 | H19 | 59.6° | 60.0° |
| H16 | C10 | C11 | H20 | 61.0° | 55.1° |
| H16 | C10 | C11 | H21 | 179.0° | 64.9° |
| H16 | C10 | C11 | H22 | 59.0° | 175.1° |
| H17 | C12 | H18 | H19 | 120.0° | 120.0° |
| H20 | C11 | H21 | H22 | 120.0° | 119.9° |
