O25
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C1 | doub | 1.35Å | 1.37Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.49Å | |
| C1 | C47 | sing | 1.40Å | 1.44Å | Aromatic |
| C2 | N5 | sing | 1.47Å | 1.45Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| N5 | C10 | sing | 1.47Å | 1.46Å | |
| N5 | HN5 | sing | 1.01Å | 1.00Å | |
| C10 | C13 | sing | 1.53Å | 1.52Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C13 | H13B | sing | 1.09Å | 1.10Å | |
| C14 | N16 | sing | 1.35Å | 1.35Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C17 | N16 | sing | 1.47Å | 1.44Å | |
| N16 | N46 | sing | 1.40Å | 1.34Å | Aromatic |
| C17 | C20 | sing | 1.51Å | 1.50Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| N21 | C20 | sing | 1.35Å | 1.38Å | |
| C20 | O45 | doub | 1.21Å | 1.23Å | |
| N21 | C23 | sing | 1.39Å | 1.37Å | |
| N21 | HN21 | sing | 0.97Å | 1.00Å | |
| C23 | C24 | doub | 1.37Å | 1.38Å | Aromatic |
| C23 | S44 | sing | 1.70Å | 1.69Å | Aromatic |
| C25 | C24 | sing | 1.47Å | 1.45Å | |
| C24 | C30 | sing | 1.45Å | 1.46Å | Aromatic |
| O29 | C25 | doub | 1.22Å | 1.23Å | |
| C25 | N26 | sing | 1.35Å | 1.36Å | |
| N26 | HN26 | sing | 0.97Å | 1.00Å | |
| N26 | HN2A | sing | 0.97Å | 1.00Å | |
| C30 | C31 | sing | 1.52Å | 1.51Å | |
| C30 | C43 | doub | 1.34Å | 1.39Å | Aromatic |
| C31 | C34 | sing | 1.53Å | 1.54Å | |
| C31 | H31 | sing | 1.09Å | 1.10Å | |
| C31 | H31A | sing | 1.09Å | 1.10Å | |
| C34 | C37 | sing | 1.53Å | 1.53Å | |
| C34 | H34 | sing | 1.09Å | 1.10Å | |
| C34 | H34A | sing | 1.09Å | 1.10Å | |
| C40 | C37 | sing | 1.53Å | 1.53Å | |
| C37 | H37 | sing | 1.09Å | 1.10Å | |
| C37 | H37A | sing | 1.09Å | 1.10Å | |
| C43 | C40 | sing | 1.52Å | 1.49Å | |
| C40 | H40 | sing | 1.09Å | 1.10Å | |
| C40 | H40A | sing | 1.09Å | 1.10Å | |
| S44 | C43 | sing | 1.76Å | 1.68Å | Aromatic |
| N46 | C47 | doub | 1.31Å | 1.34Å | Aromatic |
| C47 | C48 | sing | 1.51Å | 1.50Å | |
| F49 | C48 | sing | 1.40Å | 1.36Å | |
| C48 | F50 | sing | 1.40Å | 1.35Å | |
| C48 | F51 | sing | 1.40Å | 1.35Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C1 | C2 | 125.0° | 126.0° |
| C14 | C1 | C47 | 104.0° | 107.9° |
| C1 | C14 | N16 | 106.6° | 107.7° |
| C1 | C14 | H14 | 126.7° | 126.1° |
| C2 | C1 | C47 | 131.0° | 126.0° |
| C1 | C2 | N5 | 108.4° | 109.5° |
| C1 | C2 | H2 | 109.8° | 109.5° |
| C1 | C2 | H2A | 109.8° | 109.4° |
| C1 | C47 | N46 | 111.2° | 108.2° |
| C1 | C47 | C48 | 130.0° | 125.9° |
| N5 | C2 | H2 | 109.8° | 109.5° |
| N5 | C2 | H2A | 109.8° | 109.5° |
| C2 | N5 | C10 | 115.3° | 111.0° |
| C2 | N5 | HN5 | 107.6° | 111.0° |
| H2 | C2 | H2A | 109.1° | 109.5° |
| C10 | N5 | HN5 | 107.5° | 111.0° |
| N5 | C10 | C13 | 109.9° | 109.5° |
| N5 | C10 | H10 | 109.3° | 109.5° |
| N5 | C10 | H10A | 109.3° | 109.5° |
| C13 | C10 | H10 | 109.3° | 109.5° |
| C13 | C10 | H10A | 109.3° | 109.4° |
| C10 | C13 | H13 | 109.5° | 109.5° |
| C10 | C13 | H13A | 109.5° | 109.5° |
| C10 | C13 | H13B | 109.5° | 109.5° |
| H10 | C10 | H10A | 109.6° | 109.5° |
| H13 | C13 | H13A | 109.5° | 109.5° |
| H13 | C13 | H13B | 109.5° | 109.5° |
| H13A | C13 | H13B | 109.5° | 109.4° |
| N16 | C14 | H14 | 126.7° | 126.2° |
| C14 | N16 | C17 | 127.7° | 126.0° |
| C14 | N16 | N46 | 114.2° | 108.0° |
| C17 | N16 | N46 | 118.1° | 126.0° |
| N16 | C17 | C20 | 107.6° | 109.4° |
| N16 | C17 | H17 | 110.1° | 109.5° |
| N16 | C17 | H17A | 110.1° | 109.5° |
| N16 | N46 | C47 | 104.0° | 108.2° |
| C20 | C17 | H17 | 110.1° | 109.4° |
| C20 | C17 | H17A | 110.1° | 109.5° |
| C17 | C20 | N21 | 112.3° | 120.0° |
| C17 | C20 | O45 | 120.6° | 120.0° |
| H17 | C17 | H17A | 108.9° | 109.5° |
| N21 | C20 | O45 | 127.1° | 120.0° |
| C20 | N21 | C23 | 126.1° | 120.0° |
| C20 | N21 | HN21 | 116.9° | 120.0° |
| C23 | N21 | HN21 | 116.9° | 120.0° |
| N21 | C23 | C24 | 133.7° | 124.7° |
| N21 | C23 | S44 | 112.5° | 124.6° |
| C24 | C23 | S44 | 113.8° | 110.7° |
| C23 | C24 | C25 | 120.3° | 123.3° |
| C23 | C24 | C30 | 110.0° | 113.4° |
| C23 | S44 | C43 | 91.8° | 92.8° |
| C25 | C24 | C30 | 129.7° | 123.3° |
| C24 | C25 | O29 | 120.0° | 120.0° |
| C24 | C25 | N26 | 117.9° | 120.0° |
| C24 | C30 | C31 | 128.3° | 124.1° |
| C24 | C30 | C43 | 110.9° | 112.4° |
| O29 | C25 | N26 | 122.1° | 120.0° |
| C25 | N26 | HN26 | 120.0° | 119.9° |
| C25 | N26 | HN2A | 120.0° | 120.0° |
| HN26 | N26 | HN2A | 120.0° | 120.1° |
| C31 | C30 | C43 | 120.7° | 123.5° |
| C30 | C31 | C34 | 112.4° | 108.8° |
| C30 | C31 | H31 | 108.5° | 109.6° |
| C30 | C31 | H31A | 108.5° | 109.6° |
| C30 | C43 | C40 | 127.3° | 124.3° |
| C30 | C43 | S44 | 113.4° | 110.8° |
| C34 | C31 | H31 | 108.5° | 109.6° |
| C34 | C31 | H31A | 108.5° | 109.6° |
| C31 | C34 | C37 | 115.1° | 109.2° |
| C31 | C34 | H34 | 107.6° | 109.6° |
| C31 | C34 | H34A | 107.6° | 109.5° |
| H31 | C31 | H31A | 110.4° | 109.7° |
| C37 | C34 | H34 | 107.6° | 109.5° |
| C37 | C34 | H34A | 107.6° | 109.5° |
| C34 | C37 | C40 | 111.8° | 109.0° |
| C34 | C37 | H37 | 108.7° | 109.5° |
| C34 | C37 | H37A | 108.7° | 109.5° |
| H34 | C34 | H34A | 111.3° | 109.6° |
| C40 | C37 | H37 | 108.7° | 109.6° |
| C40 | C37 | H37A | 108.7° | 109.6° |
| C37 | C40 | C43 | 109.6° | 108.8° |
| C37 | C40 | H40 | 109.4° | 109.6° |
| C37 | C40 | H40A | 109.4° | 109.6° |
| H37 | C37 | H37A | 110.2° | 109.6° |
| C43 | C40 | H40 | 109.4° | 109.6° |
| C43 | C40 | H40A | 109.4° | 109.7° |
| C40 | C43 | S44 | 119.4° | 124.9° |
| H40 | C40 | H40A | 109.5° | 109.6° |
| N46 | C47 | C48 | 118.7° | 125.9° |
| C47 | C48 | F49 | 116.3° | 109.5° |
| C47 | C48 | F50 | 107.8° | 109.5° |
| C47 | C48 | F51 | 111.3° | 109.5° |
| F49 | C48 | F50 | 111.4° | 109.4° |
| F49 | C48 | F51 | 103.0° | 109.5° |
| F50 | C48 | F51 | 106.6° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C1 | C2 | C47 | 179.6° | 179.7° |
| C14 | C1 | C2 | N5 | 159.0° | 99.7° |
| C14 | C1 | C2 | H2 | 81.0° | 20.3° |
| C14 | C1 | C2 | H2A | 39.0° | 140.3° |
| C1 | C14 | N16 | H14 | 180.0° | 180.0° |
| C1 | C14 | N16 | C17 | 179.3° | 180.0° |
| C1 | C14 | N16 | N46 | 0.7° | 0.0° |
| C14 | C1 | C47 | N46 | 1.0° | 0.0° |
| C14 | C1 | C47 | C48 | 178.6° | 179.8° |
| C1 | C2 | N5 | H2 | 120.0° | 120.0° |
| C1 | C2 | N5 | H2A | 120.0° | 120.0° |
| C1 | C2 | H2 | H2A | 120.4° | 119.9° |
| C1 | C2 | N5 | C10 | 132.9° | 180.0° |
| C1 | C2 | N5 | HN5 | 107.1° | 56.0° |
| C2 | C1 | C14 | N16 | 179.9° | 179.7° |
| C2 | C1 | C14 | H14 | 0.1° | 0.3° |
| C2 | C1 | C47 | N46 | 179.3° | 179.7° |
| C2 | C1 | C47 | C48 | 1.7° | 0.0° |
| C47 | C1 | C2 | N5 | 20.6° | 80.0° |
| C47 | C1 | C2 | H2 | 99.3° | 160.0° |
| C47 | C1 | C2 | H2A | 140.6° | 40.0° |
| C47 | C1 | C14 | N16 | 0.2° | 0.0° |
| C47 | C1 | C14 | H14 | 179.8° | 180.0° |
| C1 | C47 | N46 | N16 | 1.4° | 0.0° |
| C1 | C47 | N46 | C48 | 177.9° | 179.7° |
| C1 | C47 | C48 | F49 | 77.0° | 30.0° |
| C1 | C47 | C48 | F50 | 48.8° | 90.0° |
| C1 | C47 | C48 | F51 | 165.4° | 150.0° |
| N5 | C2 | H2 | H2A | 120.4° | 120.0° |
| C2 | N5 | C10 | HN5 | 120.0° | 123.9° |
| C2 | N5 | C10 | C13 | 154.1° | 180.0° |
| C2 | N5 | C10 | H10 | 34.1° | 60.0° |
| C2 | N5 | C10 | H10A | 85.9° | 60.1° |
| H2 | C2 | N5 | C10 | 12.9° | 60.0° |
| H2 | C2 | N5 | HN5 | 132.9° | 176.1° |
| H2A | C2 | N5 | C10 | 107.1° | 60.0° |
| H2A | C2 | N5 | HN5 | 12.9° | 63.9° |
| N5 | C10 | C13 | H10 | 120.0° | 120.0° |
| N5 | C10 | C13 | H10A | 120.0° | 120.0° |
| N5 | C10 | H10 | H10A | 119.8° | 120.1° |
| N5 | C10 | C13 | H13 | 180.0° | 180.0° |
| N5 | C10 | C13 | H13A | 60.0° | 60.0° |
| N5 | C10 | C13 | H13B | 60.0° | 60.0° |
| HN5 | N5 | C10 | C13 | 85.9° | 56.1° |
| HN5 | N5 | C10 | H10 | 154.1° | 176.1° |
| HN5 | N5 | C10 | H10A | 34.1° | 63.9° |
| C13 | C10 | H10 | H10A | 119.8° | 119.9° |
| C10 | C13 | H13 | H13A | 120.0° | 120.0° |
| C10 | C13 | H13 | H13B | 120.0° | 120.0° |
| C10 | C13 | H13A | H13B | 120.0° | 120.0° |
| H10 | C10 | C13 | H13 | 60.0° | 59.9° |
| H10 | C10 | C13 | H13A | 180.0° | NaN° |
| H10 | C10 | C13 | H13B | 60.0° | 60.1° |
| H10A | C10 | C13 | H13 | 60.0° | 60.0° |
| H10A | C10 | C13 | H13A | 60.0° | 60.0° |
| H10A | C10 | C13 | H13B | 180.0° | 180.0° |
| H13 | C13 | H13A | H13B | 120.0° | 120.0° |
| C14 | N16 | C17 | N46 | 178.5° | 180.0° |
| C14 | N16 | C17 | C20 | 67.9° | 125.0° |
| C14 | N16 | C17 | H17 | 172.1° | 115.0° |
| C14 | N16 | C17 | H17A | 52.1° | 5.1° |
| C14 | N16 | N46 | C47 | 1.3° | 0.0° |
| H14 | C14 | N16 | C17 | 0.8° | 0.0° |
| H14 | C14 | N16 | N46 | 179.3° | 180.0° |
| N16 | C17 | C20 | H17 | 120.0° | 120.0° |
| N16 | C17 | C20 | H17A | 120.0° | 120.0° |
| N16 | C17 | H17 | H17A | 120.8° | 120.1° |
| N16 | C17 | C20 | N21 | 166.9° | 180.0° |
| N16 | C17 | C20 | O45 | 13.1° | 0.0° |
| C17 | N16 | N46 | C47 | 180.0° | 180.0° |
| N46 | N16 | C17 | C20 | 110.6° | 55.0° |
| N46 | N16 | C17 | H17 | 9.3° | 65.0° |
| N46 | N16 | C17 | H17A | 129.4° | 175.0° |
| N16 | N46 | C47 | C48 | 179.3° | 179.7° |
| C20 | C17 | H17 | H17A | 120.8° | 120.0° |
| C17 | C20 | N21 | O45 | 180.0° | 180.0° |
| C17 | C20 | N21 | C23 | 118.3° | 180.0° |
| C17 | C20 | N21 | HN21 | 61.7° | 0.0° |
| H17 | C17 | C20 | N21 | 46.9° | 60.0° |
| H17 | C17 | C20 | O45 | 133.1° | 120.0° |
| H17A | C17 | C20 | N21 | 73.1° | 60.0° |
| H17A | C17 | C20 | O45 | 106.9° | 120.0° |
| C20 | N21 | C23 | HN21 | 180.0° | 179.9° |
| C20 | N21 | C23 | C24 | 154.2° | 180.0° |
| C20 | N21 | C23 | S44 | 26.5° | 0.3° |
| O45 | C20 | N21 | C23 | 61.7° | 0.0° |
| O45 | C20 | N21 | HN21 | 118.3° | 179.9° |
| N21 | C23 | C24 | S44 | 179.3° | 179.7° |
| N21 | C23 | C24 | C25 | 1.4° | 0.0° |
| N21 | C23 | C24 | C30 | 179.9° | 180.0° |
| N21 | C23 | S44 | C43 | 179.8° | 179.9° |
| HN21 | N21 | C23 | C24 | 25.8° | 0.0° |
| HN21 | N21 | C23 | S44 | 153.5° | 179.7° |
| C23 | C24 | C25 | C30 | 178.4° | 180.0° |
| C23 | C24 | C25 | O29 | 6.5° | 89.9° |
| C23 | C24 | C25 | N26 | 174.9° | 90.0° |
| C23 | C24 | C30 | C31 | 179.2° | 180.0° |
| C23 | C24 | C30 | C43 | 0.6° | 0.0° |
| C24 | C23 | S44 | C43 | 0.3° | 0.3° |
| S44 | C23 | C24 | C25 | 179.3° | 179.7° |
| S44 | C23 | C24 | C30 | 0.6° | 0.2° |
| C23 | S44 | C43 | C30 | 0.1° | 0.3° |
| C23 | S44 | C43 | C40 | 179.9° | 179.9° |
| C24 | C25 | O29 | N26 | 178.5° | 180.0° |
| C24 | C25 | N26 | HN26 | 178.5° | 0.0° |
| C24 | C25 | N26 | HN2A | 1.4° | 180.0° |
| C25 | C24 | C30 | C31 | 0.6° | 0.0° |
| C25 | C24 | C30 | C43 | 179.2° | 180.0° |
| C30 | C24 | C25 | O29 | 171.9° | 90.0° |
| C30 | C24 | C25 | N26 | 6.7° | 90.0° |
| C24 | C30 | C31 | C43 | 179.8° | 180.0° |
| C24 | C30 | C31 | C34 | 171.3° | 162.9° |
| C24 | C30 | C31 | H31 | 68.7° | 77.3° |
| C24 | C30 | C31 | H31A | 51.3° | 43.1° |
| C24 | C30 | C43 | C40 | 179.8° | 180.0° |
| C24 | C30 | C43 | S44 | 0.4° | 0.2° |
| O29 | C25 | N26 | HN26 | 0.0° | 179.9° |
| O29 | C25 | N26 | HN2A | 180.0° | 0.0° |
| C25 | N26 | HN26 | HN2A | 180.0° | 179.9° |
| C30 | C31 | C34 | H31 | 120.0° | 119.8° |
| C30 | C31 | C34 | H31A | 120.0° | 119.8° |
| C30 | C31 | H31 | H31A | 118.8° | 120.4° |
| C30 | C31 | C34 | C37 | 37.1° | 50.6° |
| C30 | C31 | C34 | H34 | 157.1° | 170.6° |
| C30 | C31 | C34 | H34A | 82.9° | 69.3° |
| C31 | C30 | C43 | C40 | 0.4° | 0.0° |
| C31 | C30 | C43 | S44 | 179.4° | 179.8° |
| C43 | C30 | C31 | C34 | 8.9° | 17.1° |
| C43 | C30 | C31 | H31 | 111.1° | 102.7° |
| C43 | C30 | C31 | H31A | 128.9° | 136.9° |
| C30 | C43 | C40 | C37 | 18.7° | 16.6° |
| C30 | C43 | C40 | S44 | 179.8° | 179.8° |
| C30 | C43 | C40 | H40 | 138.7° | 136.4° |
| C30 | C43 | C40 | H40A | 101.3° | 103.3° |
| C34 | C31 | H31 | H31A | 118.8° | 120.3° |
| C31 | C34 | C37 | H34 | 120.0° | 120.0° |
| C31 | C34 | C37 | H34A | 120.0° | 119.9° |
| C31 | C34 | H34 | H34A | 117.7° | 120.1° |
| C31 | C34 | C37 | C40 | 56.9° | 70.3° |
| C31 | C34 | C37 | H37 | 63.1° | 49.6° |
| C31 | C34 | C37 | H37A | 176.9° | 169.8° |
| H31 | C31 | C34 | C37 | 82.9° | 69.2° |
| H31 | C31 | C34 | H34 | 37.0° | 50.7° |
| H31 | C31 | C34 | H34A | 157.1° | 170.9° |
| H31A | C31 | C34 | C37 | 157.1° | 170.4° |
| H31A | C31 | C34 | H34 | 83.0° | 69.6° |
| H31A | C31 | C34 | H34A | 37.1° | 50.5° |
| C37 | C34 | H34 | H34A | 117.7° | 120.1° |
| C34 | C37 | C40 | H37 | 120.0° | 119.9° |
| C34 | C37 | C40 | H37A | 120.0° | 119.9° |
| C34 | C37 | H37 | H37A | 119.1° | 120.2° |
| C34 | C37 | C40 | C43 | 44.7° | 50.0° |
| C34 | C37 | C40 | H40 | 164.7° | 169.8° |
| C34 | C37 | C40 | H40A | 75.3° | 70.0° |
| H34 | C34 | C37 | C40 | 176.9° | 169.7° |
| H34 | C34 | C37 | H37 | 56.9° | 70.4° |
| H34 | C34 | C37 | H37A | 63.1° | 49.8° |
| H34A | C34 | C37 | C40 | 63.1° | 49.5° |
| H34A | C34 | C37 | H37 | 176.9° | 169.4° |
| H34A | C34 | C37 | H37A | 56.9° | 70.4° |
| C40 | C37 | H37 | H37A | 119.0° | 120.3° |
| C37 | C40 | C43 | H40 | 120.0° | 119.8° |
| C37 | C40 | C43 | H40A | 120.0° | 119.9° |
| C37 | C40 | H40 | H40A | 120.0° | 120.3° |
| C37 | C40 | C43 | S44 | 161.1° | 163.6° |
| H37 | C37 | C40 | C43 | 75.4° | 69.9° |
| H37 | C37 | C40 | H40 | 44.6° | 49.9° |
| H37 | C37 | C40 | H40A | 164.6° | 170.2° |
| H37A | C37 | C40 | C43 | 164.7° | 169.9° |
| H37A | C37 | C40 | H40 | 75.3° | 70.4° |
| H37A | C37 | C40 | H40A | 44.7° | 49.9° |
| C43 | C40 | H40 | H40A | 119.9° | 120.4° |
| H40 | C40 | C43 | S44 | 41.1° | 43.8° |
| H40A | C40 | C43 | S44 | 78.9° | 76.5° |
| N46 | C47 | C48 | F49 | 105.6° | 149.7° |
| N46 | C47 | C48 | F50 | 128.6° | 90.3° |
| N46 | C47 | C48 | F51 | 12.0° | 29.7° |
| C47 | C48 | F49 | F50 | 124.0° | 120.0° |
| C47 | C48 | F49 | F51 | 122.1° | 120.0° |
| C47 | C48 | F50 | F51 | 119.6° | 120.1° |
| F49 | C48 | F50 | F51 | 111.7° | 120.0° |
