3OR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C26 | C4 | sing | 1.47Å | 1.51Å | |
| C4 | C1 | doub | 1.40Å | 1.46Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.44Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.43Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | C9 | sing | 1.39Å | 1.41Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C7 | N8 | sing | 1.46Å | 1.46Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C3 | C13 | doub | 1.39Å | 1.43Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.41Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C17 | C15 | sing | 1.38Å | 1.42Å | Aromatic |
| C15 | I16 | sing | 2.09Å | 2.06Å | |
| C15 | C14 | doub | 1.38Å | 1.41Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.42Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| O21 | C20 | doub | 1.21Å | 1.23Å | |
| C20 | N8 | sing | 1.34Å | 1.39Å | |
| C20 | C22 | sing | 1.50Å | 1.52Å | |
| C22 | C23 | sing | 1.53Å | 1.52Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H22A | sing | 1.09Å | 1.10Å | |
| O25 | C24 | sing | 1.43Å | 1.44Å | |
| C24 | C23 | sing | 1.53Å | 1.53Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C24 | H24A | sing | 1.09Å | 1.10Å | |
| O27 | C26 | doub | 1.22Å | 1.24Å | |
| C26 | N28 | sing | 1.35Å | 1.38Å | |
| N2 | C1 | sing | 1.39Å | 1.42Å | |
| C1 | C11 | sing | 1.39Å | 1.43Å | Aromatic |
| N2 | C3 | sing | 1.40Å | 1.41Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| C18 | C3 | sing | 1.39Å | 1.42Å | Aromatic |
| N8 | O25 | sing | 1.41Å | 1.44Å | |
| C11 | C9 | doub | 1.38Å | 1.41Å | Aromatic |
| C9 | F10 | sing | 1.35Å | 1.34Å | |
| C11 | F12 | sing | 1.35Å | 1.33Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| F19 | C18 | sing | 1.35Å | 1.34Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H23A | sing | 1.09Å | 1.10Å | |
| O29 | N28 | sing | 1.42Å | 1.43Å | |
| N28 | HN28 | sing | 0.97Å | 1.00Å | |
| C30 | O29 | sing | 1.43Å | 1.44Å | |
| C31 | C30 | sing | 1.53Å | 1.52Å | |
| C30 | H30 | sing | 1.09Å | 1.10Å | |
| C30 | H30A | sing | 1.09Å | 1.10Å | |
| O32 | C31 | sing | 1.43Å | 1.42Å | |
| C31 | H31 | sing | 1.09Å | 1.10Å | |
| C31 | H31A | sing | 1.09Å | 1.10Å | |
| O32 | HO32 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C26 | C4 | C1 | 120.5° | 120.2° |
| C26 | C4 | C5 | 119.9° | 120.2° |
| C4 | C26 | O27 | 119.8° | 120.0° |
| C4 | C26 | N28 | 117.4° | 120.0° |
| C1 | C4 | C5 | 119.6° | 119.7° |
| C4 | C1 | N2 | 120.4° | 120.2° |
| C4 | C1 | C11 | 117.1° | 119.6° |
| C4 | C5 | C6 | 121.3° | 120.0° |
| C4 | C5 | H5 | 119.3° | 120.0° |
| C6 | C5 | H5 | 119.4° | 120.0° |
| C5 | C6 | C9 | 118.4° | 120.4° |
| C5 | C6 | C7 | 121.2° | 119.8° |
| C9 | C6 | C7 | 120.4° | 119.8° |
| C6 | C9 | C11 | 121.2° | 120.3° |
| C6 | C9 | F10 | 120.1° | 119.9° |
| C6 | C7 | N8 | 113.3° | 109.5° |
| C6 | C7 | H7 | 108.2° | 109.5° |
| C6 | C7 | H7A | 108.2° | 109.5° |
| N8 | C7 | H7 | 108.2° | 109.4° |
| N8 | C7 | H7A | 108.2° | 109.4° |
| C7 | N8 | C20 | 124.2° | 118.5° |
| C7 | N8 | O25 | 111.2° | 118.5° |
| H7 | C7 | H7A | 110.7° | 109.5° |
| C3 | C13 | C14 | 122.0° | 120.0° |
| C3 | C13 | H13 | 119.0° | 120.1° |
| C13 | C3 | N2 | 124.3° | 120.1° |
| C13 | C3 | C18 | 116.9° | 119.9° |
| C14 | C13 | H13 | 119.0° | 120.0° |
| C13 | C14 | C15 | 119.4° | 120.1° |
| C13 | C14 | H14 | 120.3° | 120.0° |
| C17 | C15 | I16 | 120.5° | 120.0° |
| C17 | C15 | C14 | 120.7° | 120.1° |
| C15 | C17 | C18 | 118.8° | 120.1° |
| C15 | C17 | H17 | 120.6° | 120.0° |
| I16 | C15 | C14 | 118.8° | 119.9° |
| C15 | C14 | H14 | 120.3° | 119.9° |
| C18 | C17 | H17 | 120.6° | 119.9° |
| C17 | C18 | C3 | 122.2° | 119.9° |
| C17 | C18 | F19 | 118.6° | 120.1° |
| O21 | C20 | N8 | 123.6° | 118.9° |
| O21 | C20 | C22 | 119.1° | 118.9° |
| N8 | C20 | C22 | 117.3° | 122.2° |
| C20 | N8 | O25 | 124.5° | 122.9° |
| C20 | C22 | C23 | 114.4° | 109.4° |
| C20 | C22 | H22 | 107.9° | 109.5° |
| C20 | C22 | H22A | 107.8° | 109.5° |
| C23 | C22 | H22 | 107.9° | 109.4° |
| C23 | C22 | H22A | 107.9° | 109.4° |
| C22 | C23 | C24 | 109.6° | 108.4° |
| C22 | C23 | H23 | 109.4° | 109.7° |
| C22 | C23 | H23A | 109.4° | 109.7° |
| H22 | C22 | H22A | 111.0° | 109.5° |
| O25 | C24 | C23 | 108.1° | 108.7° |
| O25 | C24 | H24 | 109.9° | 109.5° |
| O25 | C24 | H24A | 109.9° | 109.8° |
| C24 | O25 | N8 | 113.7° | 115.0° |
| C23 | C24 | H24 | 109.9° | 109.6° |
| C23 | C24 | H24A | 109.9° | 109.6° |
| C24 | C23 | H23 | 109.4° | 109.7° |
| C24 | C23 | H23A | 109.4° | 109.6° |
| H24 | C24 | H24A | 109.0° | 109.6° |
| O27 | C26 | N28 | 122.8° | 120.0° |
| C26 | N28 | O29 | 115.8° | 120.0° |
| C26 | N28 | HN28 | 122.1° | 120.0° |
| N2 | C1 | C11 | 122.5° | 120.2° |
| C1 | N2 | C3 | 135.7° | 120.0° |
| C1 | N2 | HN2 | 112.1° | 120.0° |
| C1 | C11 | C9 | 122.4° | 120.0° |
| C1 | C11 | F12 | 120.8° | 120.0° |
| C3 | N2 | HN2 | 112.1° | 120.0° |
| N2 | C3 | C18 | 118.8° | 120.1° |
| C3 | C18 | F19 | 119.2° | 120.1° |
| C11 | C9 | F10 | 118.7° | 119.8° |
| C9 | C11 | F12 | 116.9° | 120.0° |
| H23 | C23 | H23A | 109.5° | 109.8° |
| O29 | N28 | HN28 | 122.1° | 120.0° |
| N28 | O29 | C30 | 110.1° | 114.0° |
| O29 | C30 | C31 | 108.6° | 109.5° |
| O29 | C30 | H30 | 109.8° | 109.5° |
| O29 | C30 | H30A | 109.8° | 109.5° |
| C31 | C30 | H30 | 109.8° | 109.5° |
| C31 | C30 | H30A | 109.8° | 109.4° |
| C30 | C31 | O32 | 109.2° | 109.5° |
| C30 | C31 | H31 | 109.6° | 109.5° |
| C30 | C31 | H31A | 109.6° | 109.4° |
| H30 | C30 | H30A | 109.2° | 109.4° |
| O32 | C31 | H31 | 109.6° | 109.5° |
| O32 | C31 | H31A | 109.6° | 109.5° |
| C31 | O32 | HO32 | 109.5° | 114.0° |
| H31 | C31 | H31A | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C26 | C4 | C1 | C5 | 180.0° | 179.7° |
| C26 | C4 | C5 | C6 | 180.0° | 179.7° |
| C26 | C4 | C5 | H5 | 0.0° | 0.3° |
| C4 | C26 | O27 | N28 | 179.0° | 180.0° |
| C26 | C4 | C1 | N2 | 0.2° | 0.3° |
| C26 | C4 | C1 | C11 | 179.8° | 179.7° |
| C4 | C26 | N28 | O29 | 168.5° | 180.0° |
| C4 | C26 | N28 | HN28 | 11.5° | 0.0° |
| C1 | C4 | C5 | C6 | 0.1° | 0.0° |
| C1 | C4 | C5 | H5 | 179.9° | 180.0° |
| C1 | C4 | C26 | O27 | 24.2° | 6.0° |
| C1 | C4 | C26 | N28 | 156.7° | 174.0° |
| C4 | C1 | N2 | C11 | 180.0° | 180.0° |
| C4 | C1 | N2 | C3 | 125.3° | 81.1° |
| C4 | C1 | N2 | HN2 | 54.7° | 98.9° |
| C4 | C1 | C11 | C9 | 0.4° | 0.0° |
| C4 | C1 | C11 | F12 | 179.7° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C9 | 0.2° | 0.0° |
| C4 | C5 | C6 | C7 | 180.0° | 180.0° |
| C5 | C4 | C26 | O27 | 155.7° | 174.3° |
| C5 | C4 | C26 | N28 | 23.3° | 5.7° |
| C5 | C4 | C1 | N2 | 179.8° | 180.0° |
| C5 | C4 | C1 | C11 | 0.2° | 0.0° |
| C5 | C6 | C9 | C7 | 179.9° | 180.0° |
| C5 | C6 | C7 | N8 | 65.7° | 136.0° |
| C5 | C6 | C7 | H7 | 174.4° | 16.0° |
| C5 | C6 | C7 | H7A | 54.3° | 104.0° |
| C5 | C6 | C9 | C11 | 0.0° | 0.0° |
| C5 | C6 | C9 | F10 | 180.0° | 180.0° |
| H5 | C5 | C6 | C9 | 179.8° | 180.0° |
| H5 | C5 | C6 | C7 | 0.0° | 0.0° |
| C9 | C6 | C7 | N8 | 114.5° | 44.0° |
| C9 | C6 | C7 | H7 | 5.5° | 164.0° |
| C9 | C6 | C7 | H7A | 125.5° | 76.0° |
| C6 | C9 | C11 | C1 | 0.3° | 0.0° |
| C6 | C9 | C11 | F10 | 179.9° | 180.0° |
| C6 | C9 | C11 | F12 | 179.8° | 180.0° |
| C6 | C7 | N8 | H7 | 120.0° | 120.0° |
| C6 | C7 | N8 | H7A | 120.0° | 120.0° |
| C6 | C7 | H7 | H7A | 118.4° | 120.0° |
| C6 | C7 | N8 | C20 | 116.8° | 72.4° |
| C6 | C7 | N8 | O25 | 63.5° | 107.6° |
| C7 | C6 | C9 | C11 | 179.9° | 180.0° |
| C7 | C6 | C9 | F10 | 0.2° | 0.0° |
| N8 | C7 | H7 | H7A | 118.4° | 119.9° |
| C7 | N8 | C20 | O21 | 0.0° | 1.8° |
| C7 | N8 | C20 | O25 | 179.7° | 180.0° |
| C7 | N8 | C20 | C22 | 180.0° | 178.5° |
| C7 | N8 | O25 | C24 | 157.4° | 161.3° |
| H7 | C7 | N8 | C20 | 123.2° | 47.7° |
| H7 | C7 | N8 | O25 | 56.5° | 132.3° |
| H7A | C7 | N8 | C20 | 3.2° | 167.7° |
| H7A | C7 | N8 | O25 | 176.5° | 12.4° |
| C3 | C13 | C14 | H13 | 180.0° | 179.7° |
| C3 | C13 | C14 | C15 | 0.1° | 0.2° |
| C13 | C3 | C18 | C17 | 0.2° | 0.0° |
| C13 | C3 | N2 | C1 | 13.4° | 4.3° |
| C13 | C3 | N2 | C18 | 180.0° | 180.0° |
| C13 | C3 | N2 | HN2 | 166.6° | 175.7° |
| C3 | C13 | C14 | H14 | 179.9° | 179.7° |
| C13 | C3 | C18 | F19 | 179.9° | 179.7° |
| C13 | C14 | C15 | C17 | 0.1° | 0.5° |
| C13 | C14 | C15 | I16 | 179.7° | 180.0° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C14 | C13 | C3 | N2 | 179.8° | 180.0° |
| C14 | C13 | C3 | C18 | 0.2° | 0.0° |
| H13 | C13 | C14 | C15 | 179.9° | 180.0° |
| H13 | C13 | C3 | N2 | 0.2° | 0.3° |
| H13 | C13 | C3 | C18 | 179.8° | 179.7° |
| H13 | C13 | C14 | H14 | 0.1° | 0.0° |
| C17 | C15 | I16 | C14 | 179.7° | 179.5° |
| C15 | C17 | C18 | H17 | 180.0° | 179.9° |
| C15 | C17 | C18 | C3 | 0.0° | 0.3° |
| C17 | C15 | C14 | H14 | 179.9° | 179.4° |
| C15 | C17 | C18 | F19 | 179.9° | 180.0° |
| I16 | C15 | C17 | C18 | 179.6° | 180.0° |
| I16 | C15 | C17 | H17 | 0.3° | 0.1° |
| I16 | C15 | C14 | H14 | 0.3° | 0.1° |
| C14 | C15 | C17 | C18 | 0.1° | 0.5° |
| C14 | C15 | C17 | H17 | 179.9° | 179.5° |
| C17 | C18 | C3 | N2 | 179.8° | 180.0° |
| C17 | C18 | C3 | F19 | 179.9° | 179.7° |
| H17 | C17 | C18 | C3 | 179.9° | 179.8° |
| H17 | C17 | C18 | F19 | 0.0° | 0.1° |
| O21 | C20 | N8 | C22 | 180.0° | 179.7° |
| O21 | C20 | C22 | C23 | 168.5° | 162.1° |
| O21 | C20 | C22 | H22 | 48.5° | 78.0° |
| O21 | C20 | C22 | H22A | 71.5° | 42.1° |
| O21 | C20 | N8 | O25 | 179.7° | 178.2° |
| N8 | C20 | C22 | C23 | 11.5° | 17.6° |
| N8 | C20 | C22 | H22 | 131.5° | 102.3° |
| N8 | C20 | C22 | H22A | 108.5° | 137.6° |
| C20 | N8 | O25 | C24 | 22.8° | 18.7° |
| C20 | C22 | C23 | H22 | 120.0° | 120.0° |
| C20 | C22 | C23 | H22A | 120.0° | 120.1° |
| C20 | C22 | H22 | H22A | 118.0° | 120.1° |
| C20 | C22 | C23 | C24 | 42.8° | 47.8° |
| C22 | C20 | N8 | O25 | 0.3° | 1.5° |
| C20 | C22 | C23 | H23 | 77.2° | 167.6° |
| C20 | C22 | C23 | H23A | 162.8° | 71.8° |
| C23 | C22 | H22 | H22A | 118.0° | 119.9° |
| C22 | C23 | C24 | O25 | 64.3° | 65.8° |
| C22 | C23 | C24 | H23 | 120.0° | 119.7° |
| C22 | C23 | C24 | H23A | 120.0° | 119.7° |
| C22 | C23 | C24 | H24 | 55.7° | 53.8° |
| C22 | C23 | C24 | H24A | 175.7° | 174.2° |
| C22 | C23 | H23 | H23A | 119.9° | 120.6° |
| H22 | C22 | C23 | C24 | 162.8° | 72.1° |
| H22 | C22 | C23 | H23 | 42.8° | 47.6° |
| H22 | C22 | C23 | H23A | 77.1° | 168.2° |
| H22A | C22 | C23 | C24 | 77.2° | 167.9° |
| H22A | C22 | C23 | H23 | 162.8° | 72.4° |
| H22A | C22 | C23 | H23A | 42.9° | 48.3° |
| O25 | C24 | C23 | H24 | 120.0° | 119.6° |
| O25 | C24 | C23 | H24A | 120.0° | 120.0° |
| O25 | C24 | H24 | H24A | 120.5° | 120.5° |
| O25 | C24 | C23 | H23 | 55.7° | 174.4° |
| O25 | C24 | C23 | H23A | 175.6° | 53.9° |
| C23 | C24 | H24 | H24A | 120.6° | 120.3° |
| C23 | C24 | O25 | N8 | 53.8° | 50.2° |
| C24 | C23 | H23 | H23A | 120.0° | 120.5° |
| H24 | C24 | O25 | N8 | 66.2° | 69.5° |
| H24 | C24 | C23 | H23 | 175.7° | 65.9° |
| H24 | C24 | C23 | H23A | 64.3° | 173.5° |
| H24A | C24 | O25 | N8 | 173.8° | 170.1° |
| H24A | C24 | C23 | H23 | 64.3° | 54.4° |
| H24A | C24 | C23 | H23A | 55.7° | 66.1° |
| O27 | C26 | N28 | O29 | 10.5° | 0.0° |
| O27 | C26 | N28 | HN28 | 169.5° | 180.0° |
| C26 | N28 | O29 | HN28 | 180.0° | 180.0° |
| C26 | N28 | O29 | C30 | 117.1° | 180.0° |
| C1 | N2 | C3 | HN2 | 180.0° | 180.0° |
| C1 | N2 | C3 | C18 | 166.6° | 175.7° |
| N2 | C1 | C11 | C9 | 179.6° | 180.0° |
| N2 | C1 | C11 | F12 | 0.3° | 0.0° |
| C11 | C1 | N2 | C3 | 54.7° | 98.9° |
| C11 | C1 | N2 | HN2 | 125.3° | 81.1° |
| C1 | C11 | C9 | F12 | 179.9° | 180.0° |
| C1 | C11 | C9 | F10 | 179.7° | 180.0° |
| N2 | C3 | C18 | F19 | 0.1° | 0.3° |
| HN2 | N2 | C3 | C18 | 13.4° | 4.2° |
| F10 | C9 | C11 | F12 | 0.2° | 0.0° |
| N28 | O29 | C30 | C31 | 116.9° | 180.0° |
| N28 | O29 | C30 | H30 | 123.1° | 60.0° |
| N28 | O29 | C30 | H30A | 3.1° | 60.0° |
| HN28 | N28 | O29 | C30 | 62.9° | 0.0° |
| O29 | C30 | C31 | H30 | 120.0° | 120.0° |
| O29 | C30 | C31 | H30A | 120.0° | 120.0° |
| O29 | C30 | H30 | H30A | 120.4° | 120.0° |
| O29 | C30 | C31 | O32 | 71.1° | 65.0° |
| O29 | C30 | C31 | H31 | 168.9° | 174.9° |
| O29 | C30 | C31 | H31A | 48.9° | 55.0° |
| C31 | C30 | H30 | H30A | 120.3° | 119.9° |
| C30 | C31 | O32 | H31 | 120.0° | 120.0° |
| C30 | C31 | O32 | H31A | 120.0° | 120.0° |
| C30 | C31 | H31 | H31A | 120.1° | 119.9° |
| C30 | C31 | O32 | HO32 | 180.0° | 180.0° |
| H30 | C30 | C31 | O32 | 48.9° | 55.0° |
| H30 | C30 | C31 | H31 | 71.1° | 65.0° |
| H30 | C30 | C31 | H31A | 168.9° | 175.1° |
| H30A | C30 | C31 | O32 | 168.9° | 175.0° |
| H30A | C30 | C31 | H31 | 48.9° | 54.9° |
| H30A | C30 | C31 | H31A | 71.1° | 65.0° |
| O32 | C31 | H31 | H31A | 120.1° | 120.0° |
| H31 | C31 | O32 | HO32 | 60.0° | 60.0° |
| H31A | C31 | O32 | HO32 | 60.0° | 60.0° |
