Obsolete: A1H57
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | S3 | sing | 1.84Å | 1.83Å | |
| S3 | O4 | doub | 1.42Å | 1.43Å | |
| S3 | O5 | doub | 1.42Å | 1.43Å | |
| C2 | C6 | sing | 1.53Å | 1.53Å | |
| C6 | N7 | sing | 1.46Å | 1.46Å | |
| N7 | N8 | sing | 1.29Å | 1.35Å | Aromatic |
| N8 | N9 | doub | 1.29Å | 1.31Å | Aromatic |
| N9 | C10 | sing | 1.34Å | 1.36Å | Aromatic |
| C10 | C11 | doub | 1.35Å | 1.35Å | Aromatic |
| C2 | C12 | sing | 1.55Å | 1.55Å | |
| C12 | C13 | sing | 1.51Å | 1.51Å | |
| C13 | O14 | sing | 1.34Å | 1.26Å | |
| C13 | O15 | doub | 1.21Å | 1.25Å | |
| C12 | N16 | sing | 1.47Å | 1.46Å | |
| N16 | C17 | sing | 1.48Å | 1.47Å | |
| C17 | C18 | sing | 1.53Å | 1.54Å | |
| C18 | C19 | sing | 1.51Å | 1.52Å | |
| C19 | O20 | doub | 1.21Å | 1.22Å | |
| C17 | S3 | sing | 1.83Å | 1.80Å | |
| C11 | N7 | sing | 1.35Å | 1.34Å | Aromatic |
| C19 | N16 | sing | 1.37Å | 1.39Å | |
| C6 | H6B | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| C1 | H1C | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18B | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| O14 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | S3 | 108.3° | 111.3° |
| C1 | C2 | C6 | 110.2° | 111.1° |
| C1 | C2 | C12 | 115.4° | 111.3° |
| C2 | C1 | H1C | 109.5° | 109.5° |
| C2 | C1 | H1B | 109.4° | 109.5° |
| C2 | C1 | H1A | 109.5° | 109.5° |
| C2 | S3 | O4 | 109.3° | 109.9° |
| C2 | S3 | O5 | 109.9° | 109.8° |
| S3 | C2 | C6 | 111.9° | 111.3° |
| S3 | C2 | C12 | 102.9° | 100.2° |
| C2 | S3 | C17 | 93.9° | 94.2° |
| O4 | S3 | O5 | 119.6° | 120.2° |
| O4 | S3 | C17 | 112.4° | 109.8° |
| O5 | S3 | C17 | 108.7° | 109.8° |
| C2 | C6 | N7 | 114.7° | 109.5° |
| C6 | C2 | C12 | 108.0° | 111.3° |
| C2 | C6 | H6B | 108.1° | 109.5° |
| C2 | C6 | H6A | 108.2° | 109.5° |
| C6 | N7 | N8 | 119.6° | 125.9° |
| C6 | N7 | C11 | 129.8° | 125.9° |
| N7 | C6 | H6B | 108.2° | 109.5° |
| N7 | C6 | H6A | 108.1° | 109.5° |
| N7 | N8 | N9 | 106.6° | 110.2° |
| N8 | N7 | C11 | 110.6° | 108.2° |
| N8 | N9 | C10 | 109.1° | 108.9° |
| N9 | C10 | C11 | 108.3° | 106.5° |
| N9 | C10 | H10 | 125.8° | 126.7° |
| C10 | C11 | N7 | 105.3° | 106.2° |
| C11 | C10 | H10 | 125.8° | 126.8° |
| C10 | C11 | H11 | 127.3° | 126.9° |
| C2 | C12 | C13 | 110.1° | 109.4° |
| C2 | C12 | N16 | 107.6° | 110.1° |
| C2 | C12 | H12 | 108.2° | 109.4° |
| C12 | C13 | O14 | 116.6° | 120.0° |
| C12 | C13 | O15 | 117.5° | 120.0° |
| C13 | C12 | N16 | 112.8° | 109.4° |
| C13 | C12 | H12 | 108.7° | 109.3° |
| O14 | C13 | O15 | 125.8° | 120.0° |
| C13 | O14 | H1 | 109.5° | 117.0° |
| C12 | N16 | C17 | 119.2° | 114.5° |
| C12 | N16 | C19 | 126.9° | 116.7° |
| N16 | C12 | H12 | 109.4° | 109.3° |
| N16 | C17 | C18 | 88.6° | 87.1° |
| N16 | C17 | S3 | 100.9° | 105.4° |
| C17 | N16 | C19 | 93.2° | 94.2° |
| N16 | C17 | H17 | 118.7° | 116.8° |
| C17 | C18 | C19 | 85.4° | 86.3° |
| C18 | C17 | S3 | 115.0° | 114.2° |
| C18 | C17 | H17 | 117.3° | 115.5° |
| C17 | C18 | H18B | 115.1° | 113.7° |
| C17 | C18 | H18A | 115.1° | 113.7° |
| C18 | C19 | O20 | 136.7° | 134.0° |
| C18 | C19 | N16 | 92.5° | 91.9° |
| C19 | C18 | H18B | 115.1° | 113.8° |
| C19 | C18 | H18A | 115.1° | 113.7° |
| O20 | C19 | N16 | 130.6° | 134.1° |
| S3 | C17 | H17 | 113.1° | 114.6° |
| N7 | C11 | H11 | 127.4° | 126.9° |
| H6B | C6 | H6A | 109.5° | 109.4° |
| H1C | C1 | H1B | 109.5° | 109.5° |
| H1C | C1 | H1A | 109.5° | 109.4° |
| H1B | C1 | H1A | 109.5° | 109.4° |
| H18B | C18 | H18A | 109.5° | 113.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | S3 | C6 | 121.7° | 124.5° |
| C1 | C2 | S3 | C12 | 122.6° | 117.8° |
| C1 | C2 | S3 | O4 | 28.4° | 29.5° |
| C1 | C2 | S3 | O5 | 161.5° | 163.9° |
| C1 | C2 | C6 | C12 | 126.8° | 124.6° |
| C1 | C2 | C6 | N7 | 55.9° | 58.1° |
| C1 | C2 | C12 | C13 | 30.7° | 41.5° |
| C1 | C2 | C12 | N16 | 92.6° | 78.7° |
| C1 | C2 | S3 | C17 | 87.1° | 83.3° |
| C1 | C2 | C6 | H6B | 176.6° | 178.1° |
| C1 | C2 | C6 | H6A | 64.9° | 61.9° |
| C2 | C1 | H1C | H1B | 120.0° | 120.0° |
| C2 | C1 | H1C | H1A | 120.0° | 120.0° |
| C2 | C1 | H1B | H1A | 120.0° | 120.0° |
| C1 | C2 | C12 | H12 | 149.3° | 161.2° |
| C2 | S3 | O4 | O5 | 127.8° | 128.9° |
| C2 | S3 | O4 | C17 | 102.9° | 102.3° |
| C2 | S3 | O5 | C17 | 101.5° | 102.3° |
| S3 | C2 | C6 | C12 | 112.6° | 110.8° |
| S3 | C2 | C6 | N7 | 64.7° | 66.4° |
| S3 | C2 | C12 | C13 | 148.4° | 159.3° |
| S3 | C2 | C12 | N16 | 25.1° | 39.0° |
| C2 | S3 | C17 | N16 | 34.2° | 22.2° |
| C2 | S3 | C17 | C18 | 127.8° | 116.0° |
| S3 | C2 | C6 | H6B | 56.0° | 53.6° |
| S3 | C2 | C6 | H6A | 174.5° | 173.5° |
| S3 | C2 | C1 | H1C | 180.0° | 61.5° |
| S3 | C2 | C1 | H1B | 60.0° | 178.5° |
| S3 | C2 | C1 | H1A | 60.0° | 58.5° |
| S3 | C2 | C12 | H12 | 92.9° | 81.1° |
| C2 | S3 | C17 | H17 | 93.7° | 107.6° |
| O4 | S3 | O5 | C17 | 130.9° | 128.8° |
| O4 | S3 | C2 | C6 | 93.3° | 94.9° |
| O4 | S3 | C2 | C12 | 150.9° | 147.3° |
| O4 | S3 | C17 | N16 | 147.0° | 135.1° |
| O4 | S3 | C17 | C18 | 119.4° | 131.2° |
| O4 | S3 | C17 | H17 | 19.1° | 5.3° |
| O5 | S3 | C2 | C6 | 39.8° | 39.5° |
| O5 | S3 | C2 | C12 | 76.0° | 78.3° |
| O5 | S3 | C17 | N16 | 78.3° | 90.6° |
| O5 | S3 | C17 | C18 | 15.3° | 3.1° |
| O5 | S3 | C17 | H17 | 153.8° | 139.6° |
| C2 | C6 | N7 | H6B | 120.7° | 120.0° |
| C2 | C6 | N7 | H6A | 120.7° | 120.0° |
| C2 | C6 | N7 | N8 | 87.7° | 55.1° |
| C6 | C2 | C12 | C13 | 93.1° | 83.0° |
| C6 | C2 | C12 | N16 | 143.6° | 156.8° |
| C6 | C2 | S3 | C17 | 151.3° | 152.3° |
| C2 | C6 | N7 | C11 | 92.9° | 125.0° |
| C2 | C6 | H6B | H6A | 117.6° | 120.0° |
| C6 | C2 | C1 | H1C | 57.3° | 63.1° |
| C6 | C2 | C1 | H1B | 177.3° | 56.9° |
| C6 | C2 | C1 | H1A | 62.7° | 176.9° |
| C6 | C2 | C12 | H12 | 25.6° | 36.7° |
| C6 | N7 | N8 | C11 | 179.5° | 179.9° |
| C6 | N7 | N8 | N9 | 179.4° | 179.8° |
| C6 | N7 | C11 | C10 | 179.3° | 180.0° |
| N7 | C6 | C2 | C12 | 177.3° | 177.3° |
| N7 | C6 | H6B | H6A | 117.6° | 120.0° |
| C6 | N7 | C11 | H11 | 0.7° | 0.0° |
| N7 | N8 | N9 | C10 | 0.0° | 0.5° |
| N8 | N7 | C11 | C10 | 0.0° | 0.0° |
| N8 | N7 | C6 | H6B | 151.5° | 175.1° |
| N8 | N7 | C6 | H6A | 33.0° | 65.0° |
| N8 | N7 | C11 | H11 | 180.0° | 179.9° |
| N8 | N9 | C10 | C11 | 0.0° | 0.4° |
| N9 | N8 | N7 | C11 | 0.0° | 0.3° |
| N8 | N9 | C10 | H10 | 180.0° | 179.8° |
| N9 | C10 | C11 | H10 | 180.0° | 179.8° |
| N9 | C10 | C11 | N7 | 0.0° | 0.2° |
| N9 | C10 | C11 | H11 | 180.0° | 179.8° |
| C10 | C11 | N7 | H11 | 180.0° | 180.0° |
| C2 | C12 | C13 | N16 | 120.2° | 120.7° |
| C2 | C12 | C13 | H12 | 118.4° | 119.7° |
| C2 | C12 | C13 | O14 | 98.9° | 79.9° |
| C2 | C12 | C13 | O15 | 80.8° | 100.0° |
| C2 | C12 | N16 | H12 | 117.3° | 120.2° |
| C2 | C12 | N16 | C17 | 0.2° | 26.0° |
| C12 | C2 | S3 | C17 | 35.5° | 34.5° |
| C2 | C12 | N16 | C19 | 120.3° | 134.5° |
| C12 | C2 | C6 | H6B | 56.5° | 57.3° |
| C12 | C2 | C6 | H6A | 62.0° | 62.7° |
| C12 | C2 | C1 | H1C | 65.4° | 172.3° |
| C12 | C2 | C1 | H1B | 54.6° | 67.7° |
| C12 | C2 | C1 | H1A | 174.7° | 52.3° |
| C12 | C13 | O14 | O15 | 179.7° | 179.9° |
| C13 | C12 | N16 | H12 | 121.1° | 119.6° |
| C13 | C12 | N16 | C17 | 121.8° | 146.2° |
| C13 | C12 | N16 | C19 | 118.1° | 105.2° |
| C12 | C13 | O14 | H1 | 179.7° | 179.9° |
| O14 | C13 | C12 | N16 | 21.2° | 159.4° |
| O14 | C13 | C12 | H12 | 142.7° | 39.8° |
| O15 | C13 | C12 | N16 | 159.0° | 20.7° |
| O15 | C13 | C12 | H12 | 37.6° | 140.3° |
| O15 | C13 | O14 | H1 | 0.0° | 0.0° |
| C12 | N16 | C17 | C19 | 136.2° | 121.8° |
| C12 | N16 | C17 | C18 | 140.4° | 115.7° |
| C12 | N16 | C19 | C18 | 135.2° | 113.9° |
| C12 | N16 | C19 | O20 | 41.6° | 66.0° |
| C12 | N16 | C17 | S3 | 25.2° | 1.4° |
| C12 | N16 | C17 | H17 | 99.0° | 127.1° |
| N16 | C17 | C18 | S3 | 101.4° | 105.6° |
| N16 | C17 | C18 | H17 | 121.9° | 118.4° |
| C17 | N16 | C19 | C18 | 4.3° | 6.2° |
| C17 | N16 | C19 | O20 | 172.5° | 173.8° |
| N16 | C17 | S3 | H17 | 127.9° | 129.8° |
| C17 | N16 | C12 | H12 | 117.1° | 94.2° |
| N16 | C17 | C18 | H18B | 119.5° | 108.8° |
| N16 | C17 | C18 | H18A | 111.7° | 119.8° |
| C17 | C18 | C19 | H18B | 115.6° | 114.3° |
| C17 | C18 | C19 | H18A | 115.6° | 114.3° |
| C17 | C18 | C19 | O20 | 172.4° | 174.1° |
| C18 | C17 | S3 | H17 | 138.5° | 136.4° |
| C17 | C18 | H18B | H18A | 131.5° | 131.7° |
| C18 | C19 | O20 | N16 | 175.3° | 180.0° |
| C19 | C18 | C17 | S3 | 97.5° | 111.1° |
| C19 | C18 | C17 | H17 | 125.8° | 112.8° |
| C19 | C18 | H18B | H18A | 131.5° | 131.7° |
| O20 | C19 | C18 | H18B | 56.7° | 71.6° |
| O20 | C19 | C18 | H18A | 72.1° | 59.7° |
| S3 | C17 | N16 | C19 | 111.0° | 120.5° |
| S3 | C17 | C18 | H18B | 18.1° | 3.2° |
| S3 | C17 | C18 | H18A | 146.9° | 134.5° |
| C11 | N7 | C6 | H6B | 27.8° | 5.0° |
| C11 | N7 | C6 | H6A | 146.3° | 115.0° |
| N7 | C11 | C10 | H10 | 179.9° | 180.0° |
| C19 | N16 | C12 | H12 | 3.0° | 14.4° |
| C19 | N16 | C17 | H17 | 124.9° | 111.0° |
| N16 | C19 | C18 | H18B | 119.7° | 108.4° |
| N16 | C19 | C18 | H18A | 111.5° | 120.3° |
| H1C | C1 | H1B | H1A | 120.0° | 119.9° |
| H10 | C10 | C11 | H11 | 0.1° | 0.0° |
| H17 | C17 | C18 | H18B | 118.6° | 132.8° |
| H17 | C17 | C18 | H18A | 10.2° | 1.5° |
