5XJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O27 | S24 | doub | 1.42Å | 1.49Å | |
| S24 | N7 | sing | 1.66Å | 1.62Å | |
| S24 | O25 | doub | 1.42Å | 1.50Å | |
| S24 | N26 | sing | 1.66Å | 1.64Å | |
| N7 | C3 | sing | 1.40Å | 1.32Å | |
| C29 | N26 | sing | 1.47Å | 1.47Å | |
| F31 | C2 | sing | 1.35Å | 1.33Å | |
| N26 | C28 | sing | 1.46Å | 1.47Å | |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | N14 | sing | 1.32Å | 1.32Å | Aromatic |
| C3 | C2 | doub | 1.39Å | 1.36Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| N14 | C9 | doub | 1.32Å | 1.35Å | Aromatic |
| C11 | C10 | doub | 1.40Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.40Å | 1.42Å | Aromatic |
| C9 | N8 | sing | 1.39Å | 1.35Å | |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | N8 | sing | 1.40Å | 1.34Å | |
| C1 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | C15 | sing | 1.48Å | 1.41Å | |
| N23 | C20 | sing | 1.38Å | 1.34Å | Aromatic |
| N23 | C22 | sing | 1.35Å | 1.33Å | Aromatic |
| C15 | C20 | doub | 1.40Å | 1.40Å | Aromatic |
| C15 | N16 | sing | 1.33Å | 1.34Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | C19 | sing | 1.41Å | 1.38Å | Aromatic |
| C6 | F30 | sing | 1.35Å | 1.33Å | |
| C22 | N21 | doub | 1.30Å | 1.34Å | Aromatic |
| N16 | C17 | doub | 1.32Å | 1.32Å | Aromatic |
| C19 | N21 | sing | 1.35Å | 1.34Å | Aromatic |
| C19 | N18 | doub | 1.34Å | 1.33Å | Aromatic |
| C17 | N18 | sing | 1.32Å | 1.32Å | Aromatic |
| C28 | H1 | sing | 1.09Å | 1.10Å | |
| C28 | H2 | sing | 1.09Å | 1.10Å | |
| C28 | H3 | sing | 1.09Å | 1.10Å | |
| C29 | H4 | sing | 1.09Å | 1.10Å | |
| C29 | H5 | sing | 1.09Å | 1.10Å | |
| C29 | H6 | sing | 1.09Å | 1.10Å | |
| N7 | H7 | sing | 0.97Å | 1.00Å | |
| C4 | H8 | sing | 1.08Å | 1.08Å | |
| C5 | H9 | sing | 1.08Å | 1.08Å | |
| N8 | H10 | sing | 0.97Å | 1.00Å | |
| C13 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| C17 | H14 | sing | 1.08Å | 1.08Å | |
| N23 | H15 | sing | 0.97Å | 1.00Å | |
| C22 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O27 | S24 | N7 | 111.8° | 106.4° |
| O27 | S24 | O25 | 108.8° | 123.2° |
| O27 | S24 | N26 | 111.4° | 106.4° |
| N7 | S24 | O25 | 105.4° | 106.4° |
| N7 | S24 | N26 | 109.5° | 107.2° |
| S24 | N7 | C3 | 122.3° | 120.0° |
| S24 | N7 | H7 | 106.2° | 120.0° |
| O25 | S24 | N26 | 109.7° | 106.4° |
| S24 | N26 | C29 | 110.8° | 120.0° |
| S24 | N26 | C28 | 110.1° | 120.0° |
| N7 | C3 | C2 | 118.3° | 120.0° |
| N7 | C3 | C4 | 121.5° | 120.1° |
| C3 | N7 | H7 | 106.2° | 120.0° |
| C29 | N26 | C28 | 108.1° | 120.0° |
| N26 | C29 | H4 | 109.5° | 109.4° |
| N26 | C29 | H5 | 109.5° | 109.5° |
| N26 | C29 | H6 | 109.5° | 109.5° |
| F31 | C2 | C3 | 117.3° | 120.1° |
| F31 | C2 | C1 | 121.9° | 120.1° |
| N26 | C28 | H1 | 109.5° | 109.5° |
| N26 | C28 | H2 | 109.4° | 109.5° |
| N26 | C28 | H3 | 109.5° | 109.5° |
| C12 | C13 | N14 | 120.0° | 121.2° |
| C13 | C12 | C11 | 120.0° | 119.4° |
| C12 | C13 | H11 | 120.0° | 119.4° |
| C13 | C12 | H12 | 120.0° | 120.2° |
| C13 | N14 | C9 | 122.7° | 121.7° |
| N14 | C13 | H11 | 120.0° | 119.4° |
| C2 | C3 | C4 | 120.2° | 119.9° |
| C3 | C2 | C1 | 120.8° | 119.9° |
| C3 | C4 | C5 | 120.4° | 120.1° |
| C3 | C4 | H8 | 119.8° | 119.9° |
| C12 | C11 | C10 | 120.0° | 118.4° |
| C11 | C12 | H12 | 120.0° | 120.3° |
| C12 | C11 | H13 | 120.0° | 120.8° |
| C2 | C1 | N8 | 119.3° | 120.0° |
| C2 | C1 | C6 | 118.5° | 119.9° |
| N14 | C9 | C10 | 119.6° | 120.4° |
| N14 | C9 | N8 | 118.4° | 119.8° |
| C11 | C10 | C9 | 117.6° | 118.8° |
| C11 | C10 | C15 | 120.0° | 120.6° |
| C10 | C11 | H13 | 120.0° | 120.8° |
| C10 | C9 | N8 | 122.0° | 119.8° |
| C9 | C10 | C15 | 122.3° | 120.6° |
| C9 | N8 | C1 | 123.2° | 120.0° |
| C9 | N8 | H10 | 118.4° | 120.0° |
| C4 | C5 | C6 | 119.3° | 120.1° |
| C5 | C4 | H8 | 119.8° | 120.0° |
| C4 | C5 | H9 | 120.3° | 120.0° |
| N8 | C1 | C6 | 122.1° | 120.0° |
| C1 | N8 | H10 | 118.4° | 120.0° |
| C1 | C6 | C5 | 120.9° | 120.0° |
| C1 | C6 | F30 | 122.4° | 120.0° |
| C10 | C15 | C20 | 122.7° | 120.8° |
| C10 | C15 | N16 | 119.8° | 120.8° |
| C20 | N23 | C22 | 109.1° | 107.2° |
| N23 | C20 | C15 | 134.6° | 135.3° |
| N23 | C20 | C19 | 106.4° | 106.1° |
| C20 | N23 | H15 | 125.4° | 126.4° |
| N23 | C22 | N21 | 108.4° | 110.1° |
| C22 | N23 | H15 | 125.5° | 126.4° |
| N23 | C22 | H16 | 125.8° | 124.9° |
| C20 | C15 | N16 | 117.4° | 118.4° |
| C15 | C20 | C19 | 118.9° | 118.6° |
| C15 | N16 | C17 | 121.9° | 121.1° |
| C5 | C6 | F30 | 116.7° | 120.0° |
| C6 | C5 | H9 | 120.4° | 119.9° |
| C20 | C19 | N21 | 107.5° | 106.8° |
| C20 | C19 | N18 | 119.6° | 118.6° |
| C22 | N21 | C19 | 108.5° | 109.8° |
| N21 | C22 | H16 | 125.8° | 125.0° |
| N16 | C17 | N18 | 121.9° | 122.6° |
| N16 | C17 | H14 | 119.0° | 118.7° |
| N21 | C19 | N18 | 132.9° | 134.5° |
| C19 | N18 | C17 | 120.3° | 120.6° |
| N18 | C17 | H14 | 119.0° | 118.7° |
| H1 | C28 | H2 | 109.5° | 109.4° |
| H1 | C28 | H3 | 109.5° | 109.5° |
| H2 | C28 | H3 | 109.5° | 109.4° |
| H4 | C29 | H5 | 109.5° | 109.5° |
| H4 | C29 | H6 | 109.5° | 109.5° |
| H5 | C29 | H6 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O27 | S24 | N7 | O25 | 118.0° | 132.9° |
| O27 | S24 | N7 | N26 | 124.0° | 113.5° |
| O27 | S24 | O25 | N26 | 122.1° | 123.0° |
| O27 | S24 | N7 | C3 | 160.9° | 174.0° |
| O27 | S24 | N26 | C29 | 34.1° | 156.5° |
| O27 | S24 | N26 | C28 | 85.4° | 23.5° |
| O27 | S24 | N7 | H7 | 39.1° | 6.0° |
| N7 | S24 | O25 | N26 | 117.8° | 114.1° |
| S24 | N7 | C3 | H7 | 121.8° | 180.0° |
| N7 | S24 | N26 | C29 | 90.1° | 90.0° |
| N7 | S24 | N26 | C28 | 150.4° | 90.0° |
| S24 | N7 | C3 | C2 | 132.2° | 144.1° |
| S24 | N7 | C3 | C4 | 50.5° | 35.6° |
| O25 | S24 | N7 | C3 | 81.1° | 53.1° |
| O25 | S24 | N26 | C29 | 154.6° | 23.5° |
| O25 | S24 | N26 | C28 | 35.1° | 156.5° |
| O25 | S24 | N7 | H7 | 157.1° | 126.9° |
| N26 | S24 | N7 | C3 | 36.9° | 60.4° |
| S24 | N26 | C29 | C28 | 120.8° | 180.0° |
| S24 | N26 | C28 | H1 | 180.0° | 90.0° |
| S24 | N26 | C28 | H2 | 60.0° | 30.0° |
| S24 | N26 | C28 | H3 | 60.0° | 149.9° |
| S24 | N26 | C29 | H4 | 180.0° | 90.0° |
| S24 | N26 | C29 | H5 | 60.0° | 30.0° |
| S24 | N26 | C29 | H6 | 60.0° | 150.1° |
| N26 | S24 | N7 | H7 | 84.9° | 119.5° |
| N7 | C3 | C2 | F31 | 2.1° | 0.0° |
| N7 | C3 | C2 | C4 | 177.4° | 179.7° |
| N7 | C3 | C2 | C1 | 178.4° | 180.0° |
| N7 | C3 | C4 | C5 | 178.1° | 180.0° |
| N7 | C3 | C4 | H8 | 1.9° | 0.0° |
| C29 | N26 | C28 | H1 | 58.8° | 90.0° |
| C29 | N26 | C28 | H2 | 178.8° | 150.0° |
| C29 | N26 | C28 | H3 | 61.2° | 30.0° |
| N26 | C29 | H4 | H5 | 120.0° | 120.0° |
| N26 | C29 | H4 | H6 | 120.0° | 120.0° |
| N26 | C29 | H5 | H6 | 120.0° | 120.0° |
| F31 | C2 | C3 | C1 | 179.6° | 180.0° |
| F31 | C2 | C3 | C4 | 179.4° | 179.7° |
| F31 | C2 | C1 | N8 | 1.5° | 0.1° |
| F31 | C2 | C1 | C6 | 179.9° | 180.0° |
| N26 | C28 | H1 | H2 | 120.0° | 120.0° |
| N26 | C28 | H1 | H3 | 120.0° | 120.1° |
| N26 | C28 | H2 | H3 | 120.0° | 120.0° |
| C28 | N26 | C29 | H4 | 59.2° | 90.0° |
| C28 | N26 | C29 | H5 | 60.8° | 150.0° |
| C28 | N26 | C29 | H6 | 179.2° | 30.0° |
| C12 | C13 | N14 | H11 | 180.0° | 180.0° |
| C13 | C12 | C11 | H12 | 180.0° | 180.0° |
| C12 | C13 | N14 | C9 | 1.7° | 0.1° |
| C13 | C12 | C11 | C10 | 1.1° | 0.0° |
| C13 | C12 | C11 | H13 | 178.9° | 179.9° |
| N14 | C13 | C12 | C11 | 0.5° | 0.1° |
| C13 | N14 | C9 | C10 | 1.3° | 0.0° |
| C13 | N14 | C9 | N8 | 178.4° | 179.8° |
| N14 | C13 | C12 | H12 | 179.4° | 180.0° |
| C2 | C3 | C4 | C5 | 0.8° | 0.3° |
| C3 | C2 | C1 | N8 | 178.0° | 179.9° |
| C3 | C2 | C1 | C6 | 0.4° | 0.0° |
| C2 | C3 | N7 | H7 | 10.4° | 35.8° |
| C2 | C3 | C4 | H8 | 179.2° | 179.7° |
| C4 | C3 | C2 | C1 | 1.0° | 0.3° |
| C3 | C4 | C5 | H8 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.0° | 0.0° |
| C4 | C3 | N7 | H7 | 172.3° | 144.4° |
| C3 | C4 | C5 | H9 | 180.0° | 180.0° |
| C12 | C11 | C10 | H13 | 180.0° | 180.0° |
| C12 | C11 | C10 | C9 | 1.5° | 0.0° |
| C12 | C11 | C10 | C15 | 177.5° | 179.7° |
| C11 | C12 | C13 | H11 | 179.4° | 180.0° |
| C2 | C1 | N8 | C9 | 79.5° | 58.7° |
| C2 | C1 | N8 | C6 | 178.3° | 179.9° |
| C2 | C1 | C6 | C5 | 0.5° | 0.3° |
| C2 | C1 | C6 | F30 | 179.2° | 180.0° |
| C2 | C1 | N8 | H10 | 100.5° | 121.3° |
| N14 | C9 | C10 | C11 | 0.4° | 0.0° |
| N14 | C9 | C10 | N8 | 179.6° | 179.7° |
| N14 | C9 | N8 | C1 | 11.7° | 5.6° |
| N14 | C9 | C10 | C15 | 176.3° | 179.7° |
| N14 | C9 | N8 | H10 | 168.3° | 174.4° |
| C9 | N14 | C13 | H11 | 178.2° | 180.0° |
| C11 | C10 | C9 | C15 | 175.9° | 179.7° |
| C11 | C10 | C9 | N8 | 180.0° | 179.7° |
| C11 | C10 | C15 | C20 | 3.0° | 43.7° |
| C11 | C10 | C15 | N16 | 178.5° | 136.7° |
| C10 | C11 | C12 | H12 | 178.9° | 180.0° |
| C10 | C9 | N8 | C1 | 167.9° | 174.2° |
| C9 | C10 | C15 | C20 | 172.8° | 136.6° |
| C9 | C10 | C15 | N16 | 2.6° | 43.1° |
| C10 | C9 | N8 | H10 | 12.1° | 5.8° |
| C9 | C10 | C11 | H13 | 178.5° | 180.0° |
| C9 | N8 | C1 | H10 | 180.0° | 180.0° |
| C9 | N8 | C1 | C6 | 102.2° | 121.3° |
| N8 | C9 | C10 | C15 | 4.1° | 0.0° |
| C4 | C5 | C6 | C1 | 0.6° | 0.3° |
| C4 | C5 | C6 | H9 | 180.0° | 180.0° |
| C4 | C5 | C6 | F30 | 179.0° | 180.0° |
| N8 | C1 | C6 | C5 | 178.8° | 179.8° |
| N8 | C1 | C6 | F30 | 0.8° | 0.0° |
| C1 | C6 | C5 | F30 | 179.7° | 179.8° |
| C1 | C6 | C5 | H9 | 179.4° | 179.7° |
| C6 | C1 | N8 | H10 | 77.8° | 58.7° |
| C10 | C15 | C20 | N23 | 4.7° | 0.0° |
| C10 | C15 | C20 | N16 | 175.6° | 179.7° |
| C10 | C15 | C20 | C19 | 177.8° | 179.8° |
| C10 | C15 | N16 | C17 | 177.6° | 180.0° |
| C15 | C10 | C11 | H13 | 2.5° | 0.3° |
| C20 | N23 | C22 | H15 | 180.0° | 180.0° |
| N23 | C20 | C15 | C19 | 177.6° | 179.7° |
| N23 | C20 | C15 | N16 | 179.8° | 179.7° |
| C20 | N23 | C22 | N21 | 0.4° | 0.5° |
| N23 | C20 | C19 | N21 | 0.6° | 0.1° |
| N23 | C20 | C19 | N18 | 179.7° | 179.6° |
| C20 | N23 | C22 | H16 | 179.5° | 180.0° |
| C22 | N23 | C20 | C15 | 178.4° | 180.0° |
| C22 | N23 | C20 | C19 | 0.7° | 0.2° |
| N23 | C22 | N21 | H16 | 180.0° | 179.4° |
| N23 | C22 | N21 | C19 | 0.0° | 0.6° |
| C20 | C15 | N16 | C17 | 1.9° | 0.3° |
| C15 | C20 | C19 | N21 | 178.8° | 179.7° |
| C15 | C20 | C19 | N18 | 1.5° | 0.6° |
| C15 | C20 | N23 | H15 | 1.6° | 0.0° |
| N16 | C15 | C20 | C19 | 2.2° | 0.6° |
| C15 | N16 | C17 | N18 | 0.8° | 0.1° |
| C15 | N16 | C17 | H14 | 179.2° | 180.0° |
| C6 | C5 | C4 | H8 | 180.0° | 180.0° |
| C20 | C19 | N21 | C22 | 0.4° | 0.5° |
| C20 | C19 | N21 | N18 | 179.6° | 179.7° |
| C20 | C19 | N18 | C17 | 0.4° | 0.3° |
| C19 | C20 | N23 | H15 | 179.3° | 179.7° |
| F30 | C6 | C5 | H9 | 1.0° | 0.1° |
| C22 | N21 | C19 | N18 | 180.0° | 179.2° |
| N21 | C22 | N23 | H15 | 179.6° | 179.4° |
| N16 | C17 | N18 | C19 | 0.0° | 0.1° |
| N16 | C17 | N18 | H14 | 180.0° | 179.9° |
| N21 | C19 | N18 | C17 | 180.0° | 180.0° |
| C19 | N21 | C22 | H16 | 180.0° | 179.9° |
| C19 | N18 | C17 | H14 | 180.0° | 180.0° |
| H1 | C28 | H2 | H3 | 120.0° | 119.9° |
| H4 | C29 | H5 | H6 | 120.0° | 120.0° |
| H8 | C4 | C5 | H9 | 0.0° | 0.0° |
| H11 | C13 | C12 | H12 | 0.6° | 0.0° |
| H12 | C12 | C11 | H13 | 1.1° | 0.0° |
| H15 | N23 | C22 | H16 | 0.5° | 0.0° |
