87D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C5 | sing | 1.40Å | 1.47Å | |
| C4 | C3 | doub | 1.38Å | 1.34Å | |
| C5 | N6 | sing | 1.35Å | 1.37Å | |
| C5 | O9 | doub | 1.22Å | 1.22Å | |
| C7 | C10 | doub | 1.40Å | 1.38Å | Aromatic |
| C7 | C14 | sing | 1.39Å | 1.38Å | Aromatic |
| C7 | C2 | sing | 1.48Å | 1.46Å | |
| C8 | N6 | sing | 1.47Å | 1.45Å | |
| C10 | C11 | sing | 1.39Å | 1.38Å | Aromatic |
| C10 | O15 | sing | 1.36Å | 1.38Å | |
| C13 | C12 | sing | 1.39Å | 1.38Å | Aromatic |
| C13 | C14 | doub | 1.39Å | 1.38Å | Aromatic |
| C13 | N16 | sing | 1.40Å | 1.43Å | |
| C17 | C22 | doub | 1.39Å | 1.38Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.38Å | Aromatic |
| C17 | O15 | sing | 1.36Å | 1.39Å | |
| C20 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C24 | O23 | sing | 1.43Å | 1.42Å | |
| C28 | S25 | sing | 1.81Å | 1.78Å | |
| C19 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.37Å | Aromatic |
| C1 | C2 | doub | 1.36Å | 1.33Å | |
| C1 | N6 | sing | 1.36Å | 1.36Å | |
| C2 | C3 | sing | 1.42Å | 1.45Å | |
| C3 | O23 | sing | 1.35Å | 1.38Å | |
| N16 | S25 | sing | 1.66Å | 1.69Å | |
| O26 | S25 | doub | 1.42Å | 1.45Å | |
| O27 | S25 | doub | 1.42Å | 1.45Å | |
| C4 | H30 | sing | 1.08Å | 1.08Å | |
| C8 | H31 | sing | 1.09Å | 1.10Å | |
| C8 | H32 | sing | 1.09Å | 1.10Å | |
| C8 | H33 | sing | 1.09Å | 1.10Å | |
| C20 | H40 | sing | 1.08Å | 1.08Å | |
| C21 | H41 | sing | 1.08Å | 1.08Å | |
| C22 | H42 | sing | 1.08Å | 1.08Å | |
| C24 | H43 | sing | 1.09Å | 1.10Å | |
| C24 | H44 | sing | 1.09Å | 1.10Å | |
| C24 | H45 | sing | 1.09Å | 1.10Å | |
| C28 | H48 | sing | 1.09Å | 1.10Å | |
| C28 | H47 | sing | 1.09Å | 1.10Å | |
| C28 | H46 | sing | 1.09Å | 1.10Å | |
| C19 | H39 | sing | 1.08Å | 1.08Å | |
| C12 | H35 | sing | 1.08Å | 1.08Å | |
| C18 | H38 | sing | 1.08Å | 1.08Å | |
| C11 | H34 | sing | 1.08Å | 1.08Å | |
| C14 | H36 | sing | 1.08Å | 1.08Å | |
| C1 | H29 | sing | 1.08Å | 1.08Å | |
| N16 | H37 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C4 | C3 | 120.4° | 119.3° |
| C4 | C5 | N6 | 116.0° | 120.4° |
| C4 | C5 | O9 | 119.9° | 119.8° |
| C5 | C4 | H30 | 119.8° | 120.4° |
| C4 | C3 | C2 | 120.7° | 118.9° |
| C4 | C3 | O23 | 125.4° | 120.6° |
| C3 | C4 | H30 | 119.8° | 120.3° |
| N6 | C5 | O9 | 124.0° | 119.8° |
| C5 | N6 | C8 | 117.9° | 119.4° |
| C5 | N6 | C1 | 122.3° | 121.2° |
| C10 | C7 | C14 | 119.5° | 119.8° |
| C10 | C7 | C2 | 123.5° | 120.1° |
| C7 | C10 | C11 | 121.1° | 119.9° |
| C7 | C10 | O15 | 117.3° | 120.1° |
| C14 | C7 | C2 | 116.9° | 120.1° |
| C7 | C14 | C13 | 119.4° | 119.9° |
| C7 | C14 | H36 | 120.3° | 120.1° |
| C7 | C2 | C1 | 117.6° | 120.3° |
| C7 | C2 | C3 | 125.3° | 120.2° |
| C8 | N6 | C1 | 119.8° | 119.4° |
| N6 | C8 | H31 | 109.5° | 109.5° |
| N6 | C8 | H32 | 109.5° | 109.4° |
| N6 | C8 | H33 | 109.5° | 109.4° |
| C11 | C10 | O15 | 121.5° | 120.0° |
| C10 | C11 | C12 | 119.2° | 120.1° |
| C10 | C11 | H34 | 120.4° | 120.0° |
| C10 | O15 | C17 | 122.8° | 118.0° |
| C12 | C13 | C14 | 120.5° | 120.1° |
| C12 | C13 | N16 | 113.7° | 120.0° |
| C13 | C12 | C11 | 120.3° | 120.2° |
| C13 | C12 | H35 | 119.8° | 119.9° |
| C14 | C13 | N16 | 125.8° | 119.9° |
| C13 | C14 | H36 | 120.3° | 120.1° |
| C13 | N16 | S25 | 121.5° | 120.0° |
| C13 | N16 | H37 | 106.4° | 120.0° |
| C22 | C17 | C18 | 120.9° | 119.9° |
| C22 | C17 | O15 | 116.6° | 120.1° |
| C17 | C22 | C21 | 119.5° | 119.9° |
| C17 | C22 | H42 | 120.3° | 120.1° |
| C18 | C17 | O15 | 122.3° | 120.1° |
| C17 | C18 | C19 | 119.0° | 120.0° |
| C17 | C18 | H38 | 120.5° | 120.0° |
| C21 | C20 | C19 | 120.2° | 120.1° |
| C20 | C21 | C22 | 120.0° | 120.0° |
| C21 | C20 | H40 | 119.9° | 119.9° |
| C20 | C21 | H41 | 120.0° | 119.9° |
| C20 | C19 | C18 | 120.3° | 120.0° |
| C19 | C20 | H40 | 119.9° | 119.9° |
| C20 | C19 | H39 | 119.8° | 120.0° |
| C22 | C21 | H41 | 120.0° | 120.0° |
| C21 | C22 | H42 | 120.3° | 120.0° |
| C24 | O23 | C3 | 116.2° | 117.0° |
| O23 | C24 | H43 | 109.5° | 109.5° |
| O23 | C24 | H44 | 109.5° | 109.5° |
| O23 | C24 | H45 | 109.5° | 109.5° |
| C28 | S25 | N16 | 101.9° | 104.5° |
| C28 | S25 | O26 | 106.8° | 110.6° |
| C28 | S25 | O27 | 113.1° | 110.6° |
| S25 | C28 | H48 | 109.5° | 109.5° |
| S25 | C28 | H47 | 109.5° | 109.4° |
| S25 | C28 | H46 | 109.5° | 109.5° |
| C18 | C19 | H39 | 119.8° | 120.0° |
| C19 | C18 | H38 | 120.5° | 120.0° |
| C11 | C12 | H35 | 119.8° | 119.9° |
| C12 | C11 | H34 | 120.4° | 119.9° |
| C2 | C1 | N6 | 123.6° | 120.7° |
| C1 | C2 | C3 | 117.0° | 119.5° |
| C2 | C1 | H29 | 118.2° | 119.6° |
| N6 | C1 | H29 | 118.2° | 119.6° |
| C2 | C3 | O23 | 113.9° | 120.5° |
| N16 | S25 | O26 | 107.0° | 104.3° |
| N16 | S25 | O27 | 106.4° | 104.3° |
| S25 | N16 | H37 | 106.4° | 120.0° |
| O26 | S25 | O27 | 119.9° | 121.0° |
| H31 | C8 | H32 | 109.4° | 109.5° |
| H31 | C8 | H33 | 109.4° | 109.5° |
| H32 | C8 | H33 | 109.5° | 109.5° |
| H43 | C24 | H44 | 109.5° | 109.4° |
| H43 | C24 | H45 | 109.5° | 109.5° |
| H44 | C24 | H45 | 109.5° | 109.5° |
| H48 | C28 | H47 | 109.5° | 109.5° |
| H48 | C28 | H46 | 109.4° | 109.5° |
| H47 | C28 | H46 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C4 | C3 | H30 | 180.0° | 179.8° |
| C4 | C5 | N6 | O9 | 178.8° | 179.9° |
| C4 | C5 | N6 | C8 | 178.6° | 180.0° |
| C4 | C5 | N6 | C1 | 1.5° | 0.0° |
| C5 | C4 | C3 | C2 | 0.3° | 0.0° |
| C5 | C4 | C3 | O23 | 176.6° | 180.0° |
| C3 | C4 | C5 | N6 | 0.1° | 0.0° |
| C3 | C4 | C5 | O9 | 178.9° | 179.9° |
| C4 | C3 | C2 | C7 | 177.2° | 180.0° |
| C4 | C3 | O23 | C24 | 23.8° | 0.1° |
| C4 | C3 | C2 | C1 | 0.7° | 0.0° |
| C4 | C3 | C2 | O23 | 176.7° | 179.9° |
| C5 | N6 | C8 | C1 | 179.9° | 179.9° |
| C5 | N6 | C1 | C2 | 2.7° | 0.0° |
| N6 | C5 | C4 | H30 | 179.9° | 179.8° |
| C5 | N6 | C8 | H31 | 180.0° | 0.0° |
| C5 | N6 | C8 | H32 | 60.0° | 120.0° |
| C5 | N6 | C8 | H33 | 60.0° | 120.1° |
| C5 | N6 | C1 | H29 | 177.4° | 180.0° |
| O9 | C5 | N6 | C8 | 0.2° | 0.1° |
| O9 | C5 | N6 | C1 | 179.7° | 180.0° |
| O9 | C5 | C4 | H30 | 1.1° | 0.3° |
| C10 | C7 | C14 | C2 | 177.3° | 179.7° |
| C7 | C10 | C11 | O15 | 178.5° | 179.9° |
| C10 | C7 | C14 | C13 | 0.9° | 0.1° |
| C7 | C10 | O15 | C17 | 150.5° | 179.4° |
| C7 | C10 | C11 | C12 | 0.3° | 0.0° |
| C10 | C7 | C2 | C1 | 120.4° | 75.0° |
| C10 | C7 | C2 | C3 | 63.1° | 105.0° |
| C7 | C10 | C11 | H34 | 179.8° | 180.0° |
| C10 | C7 | C14 | H36 | 179.2° | 180.0° |
| C14 | C7 | C10 | C11 | 1.4° | 0.1° |
| C14 | C7 | C10 | O15 | 177.2° | 180.0° |
| C7 | C14 | C13 | C12 | 0.7° | 0.0° |
| C7 | C14 | C13 | H36 | 180.0° | 179.9° |
| C7 | C14 | C13 | N16 | 179.2° | 179.9° |
| C14 | C7 | C2 | C1 | 62.4° | 104.7° |
| C14 | C7 | C2 | C3 | 114.1° | 75.3° |
| C2 | C7 | C10 | C11 | 175.7° | 179.7° |
| C2 | C7 | C10 | O15 | 5.7° | 0.3° |
| C2 | C7 | C14 | C13 | 176.4° | 179.7° |
| C7 | C2 | C1 | C3 | 176.7° | 180.0° |
| C7 | C2 | C1 | N6 | 178.9° | 180.0° |
| C7 | C2 | C3 | O23 | 0.4° | 0.0° |
| C2 | C7 | C14 | H36 | 3.5° | 0.3° |
| C7 | C2 | C1 | H29 | 1.1° | 0.0° |
| C8 | N6 | C1 | C2 | 177.4° | 179.9° |
| N6 | C8 | H31 | H32 | 120.0° | 120.0° |
| N6 | C8 | H31 | H33 | 120.0° | 120.0° |
| N6 | C8 | H32 | H33 | 120.0° | 119.9° |
| C8 | N6 | C1 | H29 | 2.5° | 0.0° |
| C10 | C11 | C12 | C13 | 1.4° | 0.1° |
| C11 | C10 | O15 | C17 | 30.9° | 0.6° |
| C10 | C11 | C12 | H34 | 180.0° | 180.0° |
| C10 | C11 | C12 | H35 | 178.6° | 180.0° |
| C10 | O15 | C17 | C22 | 128.8° | 90.0° |
| C10 | O15 | C17 | C18 | 56.1° | 90.3° |
| O15 | C10 | C11 | C12 | 178.2° | 179.9° |
| O15 | C10 | C11 | H34 | 1.8° | 0.0° |
| C12 | C13 | C14 | N16 | 178.5° | 180.0° |
| C13 | C12 | C11 | H35 | 180.0° | 179.9° |
| C12 | C13 | N16 | S25 | 174.7° | 45.0° |
| C13 | C12 | C11 | H34 | 178.6° | 180.0° |
| C12 | C13 | C14 | H36 | 179.2° | 180.0° |
| C12 | C13 | N16 | H37 | 53.0° | 135.0° |
| C14 | C13 | C12 | C11 | 1.9° | 0.0° |
| C14 | C13 | N16 | S25 | 6.7° | 135.0° |
| C14 | C13 | C12 | H35 | 178.1° | 180.0° |
| C14 | C13 | N16 | H37 | 128.4° | 45.0° |
| C13 | N16 | S25 | C28 | 63.7° | 65.0° |
| N16 | C13 | C12 | C11 | 179.5° | 180.0° |
| C13 | N16 | S25 | H37 | 121.7° | 180.0° |
| C13 | N16 | S25 | O26 | 175.6° | 51.1° |
| C13 | N16 | S25 | O27 | 55.0° | 178.9° |
| N16 | C13 | C12 | H35 | 0.5° | 0.1° |
| N16 | C13 | C14 | H36 | 0.7° | 0.0° |
| C22 | C17 | C18 | O15 | 174.9° | 179.7° |
| C17 | C22 | C21 | C20 | 1.6° | 0.0° |
| C17 | C22 | C21 | H42 | 180.0° | 180.0° |
| C22 | C17 | C18 | C19 | 0.7° | 0.0° |
| C17 | C22 | C21 | H41 | 178.4° | 180.0° |
| C22 | C17 | C18 | H38 | 179.3° | 179.9° |
| C17 | C18 | C19 | C20 | 0.7° | 0.0° |
| C18 | C17 | C22 | C21 | 1.8° | 0.0° |
| C17 | C18 | C19 | H38 | 180.0° | 179.9° |
| C18 | C17 | C22 | H42 | 178.2° | 180.0° |
| C17 | C18 | C19 | H39 | 179.3° | 180.0° |
| O15 | C17 | C22 | C21 | 177.0° | 179.7° |
| O15 | C17 | C18 | C19 | 175.6° | 179.7° |
| O15 | C17 | C22 | H42 | 3.0° | 0.3° |
| O15 | C17 | C18 | H38 | 4.4° | 0.2° |
| C21 | C20 | C19 | H40 | 180.0° | 179.9° |
| C20 | C21 | C22 | H41 | 180.0° | 180.0° |
| C21 | C20 | C19 | C18 | 1.0° | 0.0° |
| C20 | C21 | C22 | H42 | 178.4° | 180.0° |
| C21 | C20 | C19 | H39 | 179.0° | 180.0° |
| C19 | C20 | C21 | C22 | 0.2° | 0.0° |
| C20 | C19 | C18 | H39 | 180.0° | 180.0° |
| C19 | C20 | C21 | H41 | 179.8° | 180.0° |
| C20 | C19 | C18 | H38 | 179.3° | 179.9° |
| C22 | C21 | C20 | H40 | 179.8° | 180.0° |
| C24 | O23 | C3 | C2 | 159.6° | 180.0° |
| O23 | C24 | H43 | H44 | 120.0° | 120.0° |
| O23 | C24 | H43 | H45 | 120.0° | 120.0° |
| O23 | C24 | H44 | H45 | 120.0° | 120.1° |
| C28 | S25 | N16 | O26 | 111.9° | 116.1° |
| C28 | S25 | N16 | O27 | 118.7° | 116.1° |
| C28 | S25 | O26 | O27 | 130.3° | 131.5° |
| S25 | C28 | H48 | H47 | 120.0° | 120.0° |
| S25 | C28 | H48 | H46 | 120.0° | 120.1° |
| S25 | C28 | H47 | H46 | 120.0° | 120.0° |
| C28 | S25 | N16 | H37 | 58.0° | 115.0° |
| C18 | C19 | C20 | H40 | 179.0° | 180.0° |
| C2 | C1 | N6 | H29 | 180.0° | 180.0° |
| C1 | C2 | C3 | O23 | 176.0° | 180.0° |
| N6 | C1 | C2 | C3 | 2.1° | 0.0° |
| C1 | N6 | C8 | H31 | 0.1° | 180.0° |
| C1 | N6 | C8 | H32 | 119.9° | 59.9° |
| C1 | N6 | C8 | H33 | 120.1° | 60.0° |
| C2 | C3 | C4 | H30 | 179.7° | 179.8° |
| C3 | C2 | C1 | H29 | 177.9° | 180.0° |
| O23 | C3 | C4 | H30 | 3.4° | 0.2° |
| C3 | O23 | C24 | H43 | 180.0° | 60.0° |
| C3 | O23 | C24 | H44 | 60.0° | 59.9° |
| C3 | O23 | C24 | H45 | 60.0° | 180.0° |
| N16 | S25 | O26 | O27 | 121.2° | 116.7° |
| N16 | S25 | C28 | H48 | 180.0° | 60.0° |
| N16 | S25 | C28 | H47 | 60.0° | 180.0° |
| N16 | S25 | C28 | H46 | 60.0° | 60.0° |
| O26 | S25 | C28 | H48 | 67.9° | 171.7° |
| O26 | S25 | C28 | H47 | 172.1° | 68.3° |
| O26 | S25 | C28 | H46 | 52.1° | 51.6° |
| O26 | S25 | N16 | H37 | 53.9° | 128.9° |
| O27 | S25 | C28 | H48 | 66.2° | 51.6° |
| O27 | S25 | C28 | H47 | 53.8° | 68.4° |
| O27 | S25 | C28 | H46 | 173.9° | 171.7° |
| O27 | S25 | N16 | H37 | 176.7° | 1.1° |
| H31 | C8 | H32 | H33 | 120.0° | 120.1° |
| H40 | C20 | C21 | H41 | 0.2° | 0.1° |
| H40 | C20 | C19 | H39 | 1.0° | 0.0° |
| H41 | C21 | C22 | H42 | 1.6° | 0.0° |
| H43 | C24 | H44 | H45 | 120.0° | 120.0° |
| H48 | C28 | H47 | H46 | 119.9° | 120.0° |
| H39 | C19 | C18 | H38 | 0.7° | 0.0° |
| H35 | C12 | C11 | H34 | 1.4° | 0.1° |
