3JZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C35 | N30 | sing | 1.47Å | 1.43Å | |
| C34 | S31 | sing | 1.81Å | 1.69Å | |
| N2 | C7 | doub | 1.32Å | 1.36Å | Aromatic |
| N2 | C3 | sing | 1.33Å | 1.33Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.43Å | Aromatic |
| C6 | C8 | sing | 1.51Å | 1.47Å | |
| C6 | C5 | doub | 1.40Å | 1.37Å | Aromatic |
| C13 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C17 | sing | 1.38Å | 1.43Å | Aromatic |
| C13 | C12 | sing | 1.51Å | 1.48Å | |
| C20 | N30 | sing | 1.40Å | 1.43Å | |
| C20 | C1 | sing | 1.39Å | 1.47Å | Aromatic |
| C21 | C22 | doub | 1.39Å | 1.35Å | Aromatic |
| C21 | C15 | sing | 1.39Å | 1.37Å | Aromatic |
| C21 | N25 | sing | 1.40Å | 1.38Å | |
| C8 | F29 | sing | 1.40Å | 1.46Å | |
| C8 | F28 | sing | 1.40Å | 1.34Å | |
| C8 | F27 | sing | 1.40Å | 1.44Å | |
| C18 | C19 | sing | 1.38Å | 1.35Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.41Å | Aromatic |
| C16 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| O33 | S31 | doub | 1.42Å | 1.37Å | |
| S31 | O32 | doub | 1.42Å | 1.45Å | |
| S31 | N30 | sing | 1.66Å | 1.70Å | |
| C12 | N10 | sing | 1.47Å | 1.53Å | |
| N10 | C5 | sing | 1.39Å | 1.44Å | |
| C5 | N4 | sing | 1.33Å | 1.34Å | Aromatic |
| N4 | C3 | doub | 1.32Å | 1.38Å | Aromatic |
| C3 | N9 | sing | 1.39Å | 1.30Å | |
| N9 | C11 | sing | 1.40Å | 1.48Å | |
| C11 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C22 | sing | 1.38Å | 1.35Å | Aromatic |
| C22 | C23 | sing | 1.51Å | 1.54Å | |
| C23 | C24 | sing | 1.51Å | 1.52Å | |
| N25 | C24 | sing | 1.34Å | 1.43Å | |
| C24 | O26 | doub | 1.21Å | 1.28Å | |
| C35 | H35 | sing | 1.09Å | 1.10Å | |
| C35 | H35A | sing | 1.09Å | 1.10Å | |
| C35 | H35B | sing | 1.09Å | 1.10Å | |
| C34 | H34 | sing | 1.09Å | 1.10Å | |
| C34 | H34A | sing | 1.09Å | 1.10Å | |
| C34 | H34B | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| N10 | HN10 | sing | 0.97Å | 1.00Å | |
| N9 | HN9 | sing | 0.97Å | 1.00Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H23A | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| N25 | HN25 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C35 | N30 | C20 | 119.4° | 119.9° |
| C35 | N30 | S31 | 124.5° | 120.0° |
| N30 | C35 | H35 | 109.5° | 109.5° |
| N30 | C35 | H35A | 109.5° | 109.5° |
| N30 | C35 | H35B | 109.5° | 109.5° |
| C34 | S31 | O33 | 108.7° | 110.5° |
| C34 | S31 | O32 | 118.7° | 110.6° |
| C34 | S31 | N30 | 93.8° | 104.4° |
| S31 | C34 | H34 | 109.5° | 109.5° |
| S31 | C34 | H34A | 109.5° | 109.4° |
| S31 | C34 | H34B | 109.5° | 109.5° |
| C7 | N2 | C3 | 112.4° | 120.9° |
| N2 | C7 | C6 | 117.8° | 119.3° |
| N2 | C7 | H7 | 121.1° | 120.3° |
| N2 | C3 | N4 | 131.3° | 121.7° |
| N2 | C3 | N9 | 114.1° | 119.1° |
| C7 | C6 | C8 | 115.6° | 120.8° |
| C7 | C6 | C5 | 126.2° | 118.5° |
| C6 | C7 | H7 | 121.1° | 120.4° |
| C8 | C6 | C5 | 118.2° | 120.8° |
| C6 | C8 | F29 | 112.3° | 109.5° |
| C6 | C8 | F28 | 107.6° | 109.5° |
| C6 | C8 | F27 | 102.5° | 109.5° |
| C6 | C5 | N10 | 128.8° | 120.5° |
| C6 | C5 | N4 | 114.5° | 119.1° |
| C20 | C13 | C17 | 116.5° | 119.9° |
| C20 | C13 | C12 | 117.8° | 120.0° |
| C13 | C20 | N30 | 122.5° | 120.1° |
| C13 | C20 | C1 | 119.1° | 119.8° |
| C17 | C13 | C12 | 125.7° | 120.0° |
| C13 | C17 | C18 | 121.8° | 120.1° |
| C13 | C17 | H17 | 119.1° | 120.0° |
| C13 | C12 | N10 | 104.5° | 109.5° |
| C13 | C12 | H12 | 111.2° | 109.5° |
| C13 | C12 | H12A | 112.2° | 109.5° |
| N30 | C20 | C1 | 118.5° | 120.1° |
| C20 | N30 | S31 | 115.6° | 120.0° |
| C20 | C1 | C19 | 122.7° | 120.0° |
| C20 | C1 | H1 | 118.7° | 120.0° |
| C22 | C21 | C15 | 119.1° | 119.1° |
| C22 | C21 | N25 | 109.3° | 110.2° |
| C21 | C22 | C14 | 121.3° | 120.9° |
| C21 | C22 | C23 | 110.6° | 106.3° |
| C15 | C21 | N25 | 131.5° | 130.8° |
| C21 | C15 | C16 | 120.1° | 120.3° |
| C21 | C15 | H15 | 119.9° | 119.9° |
| C21 | N25 | C24 | 112.3° | 112.2° |
| C21 | N25 | HN25 | 123.9° | 123.8° |
| F29 | C8 | F28 | 103.6° | 109.5° |
| F29 | C8 | F27 | 109.5° | 109.5° |
| F28 | C8 | F27 | 121.5° | 109.5° |
| C19 | C18 | C17 | 122.5° | 120.1° |
| C18 | C19 | C1 | 117.5° | 120.1° |
| C19 | C18 | H18 | 118.8° | 120.0° |
| C18 | C19 | H19 | 121.3° | 119.9° |
| C17 | C18 | H18 | 118.8° | 119.9° |
| C18 | C17 | H17 | 119.1° | 120.0° |
| C11 | C16 | C15 | 120.8° | 120.3° |
| C16 | C11 | N9 | 128.4° | 120.2° |
| C16 | C11 | C14 | 116.4° | 119.7° |
| C11 | C16 | H16 | 119.6° | 119.8° |
| C15 | C16 | H16 | 119.6° | 119.9° |
| C16 | C15 | H15 | 120.0° | 119.9° |
| C1 | C19 | H19 | 121.3° | 120.0° |
| C19 | C1 | H1 | 118.7° | 120.0° |
| O33 | S31 | O32 | 115.7° | 121.0° |
| O33 | S31 | N30 | 112.5° | 104.3° |
| O32 | S31 | N30 | 105.3° | 104.3° |
| C12 | N10 | C5 | 113.4° | 120.0° |
| N10 | C12 | H12 | 111.2° | 109.5° |
| N10 | C12 | H12A | 112.3° | 109.4° |
| C12 | N10 | HN10 | 108.2° | 120.0° |
| N10 | C5 | N4 | 116.5° | 120.4° |
| C5 | N10 | HN10 | 108.2° | 120.0° |
| C5 | N4 | C3 | 116.9° | 120.6° |
| N4 | C3 | N9 | 114.4° | 119.2° |
| C3 | N9 | C11 | 121.7° | 120.0° |
| C3 | N9 | HN9 | 119.1° | 120.0° |
| N9 | C11 | C14 | 115.0° | 120.1° |
| C11 | N9 | HN9 | 119.2° | 120.0° |
| C11 | C14 | C22 | 122.2° | 119.8° |
| C11 | C14 | H14 | 118.9° | 120.1° |
| C14 | C22 | C23 | 128.1° | 132.8° |
| C22 | C14 | H14 | 119.0° | 120.1° |
| C22 | C23 | C24 | 101.8° | 104.1° |
| C22 | C23 | H23 | 112.1° | 110.5° |
| C22 | C23 | H23A | 113.7° | 110.5° |
| C23 | C24 | N25 | 106.0° | 107.1° |
| C23 | C24 | O26 | 124.1° | 126.4° |
| C24 | C23 | H23 | 112.1° | 110.5° |
| C24 | C23 | H23A | 113.7° | 110.4° |
| N25 | C24 | O26 | 129.9° | 126.4° |
| C24 | N25 | HN25 | 123.9° | 123.9° |
| H35 | C35 | H35A | 109.4° | 109.5° |
| H35 | C35 | H35B | 109.4° | 109.5° |
| H35A | C35 | H35B | 109.5° | 109.5° |
| H34 | C34 | H34A | 109.5° | 109.4° |
| H34 | C34 | H34B | 109.4° | 109.5° |
| H34A | C34 | H34B | 109.5° | 109.5° |
| H12 | C12 | H12A | 105.7° | 109.5° |
| H23 | C23 | H23A | 103.7° | 110.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C35 | N30 | S31 | C34 | 35.9° | 83.0° |
| C35 | N30 | C20 | C13 | 89.2° | 92.7° |
| C35 | N30 | C20 | S31 | 172.1° | 180.0° |
| C35 | N30 | C20 | C1 | 89.7° | 87.4° |
| C35 | N30 | S31 | O33 | 147.9° | 33.0° |
| C35 | N30 | S31 | O32 | 85.2° | 160.9° |
| N30 | C35 | H35 | H35A | 120.0° | 120.0° |
| N30 | C35 | H35 | H35B | 120.0° | 120.0° |
| N30 | C35 | H35A | H35B | 120.0° | 120.0° |
| C34 | S31 | N30 | C20 | 152.4° | 96.9° |
| C34 | S31 | O33 | O32 | 136.5° | 131.5° |
| C34 | S31 | O33 | N30 | 102.4° | 111.7° |
| C34 | S31 | O32 | N30 | 103.1° | 111.7° |
| S31 | C34 | H34 | H34A | 120.0° | 119.9° |
| S31 | C34 | H34 | H34B | 120.0° | 120.0° |
| S31 | C34 | H34A | H34B | 120.0° | 120.0° |
| N2 | C7 | C6 | H7 | 180.0° | 179.9° |
| N2 | C7 | C6 | C8 | 177.4° | 180.0° |
| N2 | C7 | C6 | C5 | 0.4° | 0.1° |
| C7 | N2 | C3 | N4 | 12.1° | 0.0° |
| C7 | N2 | C3 | N9 | 173.8° | 179.9° |
| C3 | N2 | C7 | C6 | 6.5° | 0.0° |
| N2 | C3 | N4 | C5 | 9.9° | 0.0° |
| N2 | C3 | N4 | N9 | 174.0° | 179.9° |
| N2 | C3 | N9 | C11 | 175.7° | 5.6° |
| C3 | N2 | C7 | H7 | 173.5° | 179.9° |
| N2 | C3 | N9 | HN9 | 4.4° | 174.4° |
| C7 | C6 | C8 | C5 | 178.0° | 179.9° |
| C7 | C6 | C8 | F29 | 121.1° | 0.0° |
| C7 | C6 | C8 | F28 | 125.5° | 120.0° |
| C7 | C6 | C8 | F27 | 3.7° | 120.1° |
| C7 | C6 | C5 | N10 | 172.4° | 179.9° |
| C7 | C6 | C5 | N4 | 2.2° | 0.1° |
| C6 | C8 | F29 | F28 | 115.8° | 120.0° |
| C6 | C8 | F29 | F27 | 113.1° | 120.0° |
| C6 | C8 | F28 | F27 | 117.4° | 120.0° |
| C8 | C6 | C5 | N10 | 5.3° | 0.1° |
| C8 | C6 | C5 | N4 | 179.9° | 180.0° |
| C8 | C6 | C7 | H7 | 2.6° | 0.1° |
| C5 | C6 | C8 | F29 | 60.9° | 179.9° |
| C5 | C6 | C8 | F28 | 52.5° | 59.9° |
| C5 | C6 | C8 | F27 | 178.3° | 60.1° |
| C6 | C5 | N10 | C12 | 171.2° | 179.9° |
| C6 | C5 | N10 | N4 | 174.5° | 179.9° |
| C6 | C5 | N4 | C3 | 1.7° | 0.1° |
| C5 | C6 | C7 | H7 | 179.6° | 180.0° |
| C6 | C5 | N10 | HN10 | 51.2° | 0.0° |
| C20 | C13 | C17 | C12 | 179.0° | 179.7° |
| C13 | C20 | N30 | C1 | 178.9° | 179.9° |
| C20 | C13 | C17 | C18 | 3.4° | 0.0° |
| C13 | C20 | C1 | C19 | 0.4° | 0.0° |
| C13 | C20 | N30 | S31 | 98.6° | 87.3° |
| C20 | C13 | C12 | N10 | 165.0° | 86.7° |
| C20 | C13 | C17 | H17 | 176.6° | 180.0° |
| C13 | C20 | C1 | H1 | 179.6° | 179.9° |
| C20 | C13 | C12 | H12 | 75.1° | 153.3° |
| C20 | C13 | C12 | H12A | 43.1° | 33.2° |
| C17 | C13 | C20 | N30 | 176.7° | 180.0° |
| C17 | C13 | C20 | C1 | 2.2° | 0.0° |
| C13 | C17 | C18 | C19 | 2.9° | 0.0° |
| C13 | C17 | C18 | H17 | 180.0° | 180.0° |
| C17 | C13 | C12 | N10 | 16.0° | 93.6° |
| C13 | C17 | C18 | H18 | 177.1° | 180.0° |
| C17 | C13 | C12 | H12 | 104.0° | 26.4° |
| C17 | C13 | C12 | H12A | 137.9° | 146.5° |
| C12 | C13 | C20 | N30 | 2.4° | 0.3° |
| C12 | C13 | C20 | C1 | 178.7° | 179.7° |
| C12 | C13 | C17 | C18 | 177.5° | 179.7° |
| C13 | C12 | N10 | H12 | 120.0° | 120.0° |
| C13 | C12 | N10 | H12A | 121.9° | 119.9° |
| C13 | C12 | N10 | C5 | 100.3° | 174.4° |
| C12 | C13 | C17 | H17 | 2.5° | 0.3° |
| C13 | C12 | H12 | H12A | 122.0° | 120.0° |
| C13 | C12 | N10 | HN10 | 139.7° | 5.7° |
| N30 | C20 | C1 | C19 | 178.5° | 180.0° |
| C20 | N30 | S31 | O33 | 40.4° | 147.0° |
| C20 | N30 | S31 | O32 | 86.5° | 19.1° |
| C20 | N30 | C35 | H35 | 159.3° | 90.0° |
| C20 | N30 | C35 | H35A | 80.7° | 150.0° |
| C20 | N30 | C35 | H35B | 39.3° | 30.0° |
| N30 | C20 | C1 | H1 | 1.5° | 0.0° |
| C20 | C1 | C19 | C18 | 0.2° | 0.0° |
| C20 | C1 | C19 | H1 | 180.0° | 180.0° |
| C1 | C20 | N30 | S31 | 82.4° | 92.6° |
| C20 | C1 | C19 | H19 | 179.7° | 179.9° |
| C22 | C21 | C15 | N25 | 178.7° | 179.7° |
| C22 | C21 | C15 | C16 | 0.5° | 0.1° |
| C21 | C22 | C14 | C11 | 1.3° | 0.1° |
| C21 | C22 | C14 | C23 | 178.3° | 179.9° |
| C21 | C22 | C23 | C24 | 0.7° | 0.0° |
| C22 | C21 | N25 | C24 | 0.1° | 0.4° |
| C21 | C22 | C14 | H14 | 178.7° | 180.0° |
| C21 | C22 | C23 | H23 | 120.7° | 118.7° |
| C21 | C22 | C23 | H23A | 122.0° | 118.6° |
| C22 | C21 | C15 | H15 | 179.5° | 180.0° |
| C22 | C21 | N25 | HN25 | 180.0° | 180.0° |
| C21 | C15 | C16 | C11 | 2.4° | 0.1° |
| C21 | C15 | C16 | H15 | 180.0° | 179.9° |
| C15 | C21 | C22 | C14 | 0.1° | 0.0° |
| C15 | C21 | C22 | C23 | 178.5° | 180.0° |
| C15 | C21 | N25 | C24 | 178.9° | 179.8° |
| C21 | C15 | C16 | H16 | 177.5° | 180.0° |
| C15 | C21 | N25 | HN25 | 1.1° | 0.3° |
| N25 | C21 | C15 | C16 | 178.2° | 179.6° |
| N25 | C21 | C22 | C14 | 179.1° | 179.8° |
| N25 | C21 | C22 | C23 | 0.4° | 0.3° |
| C21 | N25 | C24 | C23 | 0.5° | 0.4° |
| C21 | N25 | C24 | HN25 | 180.0° | 179.5° |
| C21 | N25 | C24 | O26 | 179.7° | 179.8° |
| N25 | C21 | C15 | H15 | 1.8° | 0.3° |
| F29 | C8 | F28 | F27 | 123.5° | 120.0° |
| C19 | C18 | C17 | H18 | 180.0° | 180.0° |
| C18 | C19 | C1 | H19 | 180.0° | 180.0° |
| C19 | C18 | C17 | H17 | 177.1° | 180.0° |
| C18 | C19 | C1 | H1 | 179.7° | 179.9° |
| C17 | C18 | C19 | C1 | 1.0° | 0.0° |
| C17 | C18 | C19 | H19 | 179.0° | 180.0° |
| C11 | C16 | C15 | H16 | 180.0° | 180.0° |
| C16 | C11 | N9 | C3 | 25.5° | 144.8° |
| C16 | C11 | N9 | C14 | 175.1° | 180.0° |
| C16 | C11 | C14 | C22 | 3.1° | 0.1° |
| C16 | C11 | N9 | HN9 | 154.6° | 35.2° |
| C16 | C11 | C14 | H14 | 176.9° | 180.0° |
| C11 | C16 | C15 | H15 | 177.6° | 180.0° |
| C15 | C16 | C11 | N9 | 178.6° | 180.0° |
| C15 | C16 | C11 | C14 | 3.6° | 0.0° |
| C1 | C19 | C18 | H18 | 179.0° | 180.0° |
| O33 | S31 | O32 | N30 | 124.9° | 116.8° |
| O33 | S31 | C34 | H34 | 47.9° | 55.5° |
| O33 | S31 | C34 | H34A | 72.1° | 175.4° |
| O33 | S31 | C34 | H34B | 167.9° | 64.6° |
| O32 | S31 | C34 | H34 | 87.1° | 167.8° |
| O32 | S31 | C34 | H34A | 152.9° | 47.8° |
| O32 | S31 | C34 | H34B | 32.9° | 72.2° |
| S31 | N30 | C35 | H35 | 12.1° | 90.0° |
| S31 | N30 | C35 | H35A | 107.9° | 30.0° |
| S31 | N30 | C35 | H35B | 132.0° | 150.0° |
| N30 | S31 | C34 | H34 | 163.1° | 56.1° |
| N30 | S31 | C34 | H34A | 43.1° | 63.8° |
| N30 | S31 | C34 | H34B | 76.9° | 176.2° |
| C12 | N10 | C5 | HN10 | 120.0° | 179.9° |
| C12 | N10 | C5 | N4 | 3.4° | 0.0° |
| N10 | C12 | H12 | H12A | 122.1° | 120.0° |
| N10 | C5 | N4 | C3 | 177.0° | 180.0° |
| C5 | N10 | C12 | H12 | 19.7° | 65.6° |
| C5 | N10 | C12 | H12A | 137.9° | 54.4° |
| C5 | N4 | C3 | N9 | 176.1° | 179.9° |
| N4 | C5 | N10 | HN10 | 123.3° | 180.0° |
| N4 | C3 | N9 | C11 | 9.2° | 174.3° |
| N4 | C3 | N9 | HN9 | 170.7° | 5.7° |
| C3 | N9 | C11 | HN9 | 180.0° | 180.0° |
| C3 | N9 | C11 | C14 | 159.5° | 35.3° |
| N9 | C11 | C14 | C22 | 178.8° | 180.0° |
| N9 | C11 | C16 | H16 | 1.3° | 0.0° |
| N9 | C11 | C14 | H14 | 1.2° | 0.0° |
| C11 | C14 | C22 | H14 | 180.0° | 179.9° |
| C11 | C14 | C22 | C23 | 179.7° | 180.0° |
| C14 | C11 | C16 | H16 | 176.3° | 180.0° |
| C14 | C11 | N9 | HN9 | 20.5° | 144.7° |
| C14 | C22 | C23 | C24 | 179.2° | 180.0° |
| C14 | C22 | C23 | H23 | 60.8° | 61.3° |
| C14 | C22 | C23 | H23A | 56.5° | 61.4° |
| C22 | C23 | C24 | H23 | 120.0° | 118.7° |
| C22 | C23 | C24 | H23A | 122.7° | 118.6° |
| C22 | C23 | C24 | N25 | 0.7° | 0.2° |
| C22 | C23 | C24 | O26 | 179.5° | 180.0° |
| C23 | C22 | C14 | H14 | 0.3° | 0.1° |
| C22 | C23 | H23 | H23A | 123.1° | 122.6° |
| C23 | C24 | N25 | O26 | 179.8° | 179.8° |
| C24 | C23 | H23 | H23A | 123.1° | 122.6° |
| C23 | C24 | N25 | HN25 | 179.5° | 180.0° |
| N25 | C24 | C23 | H23 | 120.7° | 118.9° |
| N25 | C24 | C23 | H23A | 122.0° | 118.4° |
| O26 | C24 | C23 | H23 | 59.5° | 61.3° |
| O26 | C24 | C23 | H23A | 57.8° | 61.4° |
| O26 | C24 | N25 | HN25 | 0.3° | 0.3° |
| H35 | C35 | H35A | H35B | 119.9° | 120.0° |
| H34 | C34 | H34A | H34B | 120.0° | 120.1° |
| H18 | C18 | C19 | H19 | 1.0° | 0.0° |
| H18 | C18 | C17 | H17 | 2.9° | 0.0° |
| H16 | C16 | C15 | H15 | 2.5° | 0.1° |
| H19 | C19 | C1 | H1 | 0.3° | 0.1° |
| H12 | C12 | N10 | HN10 | 100.3° | 114.3° |
| H12A | C12 | N10 | HN10 | 17.9° | 125.6° |
