A1H50
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N12 | N11 | sing | 1.29Å | 1.34Å | Aromatic |
| N12 | N13 | doub | 1.29Å | 1.31Å | Aromatic |
| N11 | C10 | sing | 1.35Å | 1.35Å | Aromatic |
| N13 | C9 | sing | 1.34Å | 1.36Å | Aromatic |
| C10 | C9 | doub | 1.35Å | 1.37Å | Aromatic |
| C9 | C8 | sing | 1.51Å | 1.48Å | |
| C8 | O7 | sing | 1.43Å | 1.43Å | |
| O7 | C6 | sing | 1.43Å | 1.40Å | |
| C22 | C21 | sing | 1.53Å | 1.52Å | |
| C6 | O5 | sing | 1.44Å | 1.42Å | |
| C6 | C2 | sing | 1.55Å | 1.54Å | |
| O26 | S19 | doub | 1.42Å | 1.42Å | |
| O5 | C4 | sing | 1.44Å | 1.44Å | |
| C21 | S19 | sing | 1.81Å | 1.77Å | |
| O18 | S19 | sing | 1.52Å | 1.57Å | |
| O18 | C17 | sing | 1.43Å | 1.46Å | |
| S19 | O20 | doub | 1.42Å | 1.43Å | |
| C2 | O1 | sing | 1.43Å | 1.43Å | |
| C2 | C3 | sing | 1.55Å | 1.53Å | |
| C4 | C17 | sing | 1.53Å | 1.50Å | |
| C4 | C3 | sing | 1.54Å | 1.51Å | |
| C3 | O27 | sing | 1.43Å | 1.43Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H8B | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C17 | H17B | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C21 | H21B | sing | 1.09Å | 1.10Å | |
| C21 | H21A | sing | 1.09Å | 1.10Å | |
| C22 | H9 | sing | 1.09Å | 1.10Å | |
| C22 | H11 | sing | 1.09Å | 1.10Å | |
| C22 | H12 | sing | 1.09Å | 1.10Å | |
| O27 | H27 | sing | 0.97Å | 0.95Å | |
| N11 | H5 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N11 | N12 | N13 | 107.0° | 110.2° |
| N12 | N11 | C10 | 110.7° | 108.3° |
| N12 | N11 | H5 | 124.6° | 125.8° |
| N12 | N13 | C9 | 109.2° | 108.9° |
| N11 | C10 | C9 | 105.0° | 106.1° |
| N11 | C10 | H10 | 127.5° | 126.9° |
| C10 | N11 | H5 | 124.6° | 125.8° |
| N13 | C9 | C10 | 108.0° | 106.5° |
| N13 | C9 | C8 | 121.5° | 126.8° |
| C10 | C9 | C8 | 130.2° | 126.8° |
| C9 | C10 | H10 | 127.5° | 126.9° |
| C9 | C8 | O7 | 108.0° | 109.4° |
| C9 | C8 | H8B | 109.8° | 109.4° |
| C9 | C8 | H8A | 109.9° | 109.5° |
| C8 | O7 | C6 | 115.7° | 113.9° |
| O7 | C8 | H8B | 109.9° | 109.5° |
| O7 | C8 | H8A | 109.8° | 109.5° |
| O7 | C6 | O5 | 111.3° | 110.7° |
| O7 | C6 | C2 | 110.4° | 110.6° |
| O7 | C6 | H6 | 110.0° | 110.7° |
| C22 | C21 | S19 | 111.3° | 109.5° |
| C22 | C21 | H21B | 109.0° | 109.4° |
| C22 | C21 | H21A | 109.0° | 109.5° |
| C21 | C22 | H9 | 109.5° | 109.4° |
| C21 | C22 | H11 | 109.5° | 109.5° |
| C21 | C22 | H12 | 109.4° | 109.5° |
| O5 | C6 | C2 | 107.3° | 103.5° |
| C6 | O5 | C4 | 106.6° | 107.0° |
| O5 | C6 | H6 | 109.7° | 110.6° |
| C6 | C2 | O1 | 113.8° | 110.9° |
| C6 | C2 | C3 | 102.2° | 102.1° |
| C6 | C2 | H2 | 109.7° | 110.9° |
| C2 | C6 | H6 | 108.1° | 110.6° |
| O26 | S19 | C21 | 109.2° | 110.5° |
| O26 | S19 | O18 | 108.2° | 104.3° |
| O26 | S19 | O20 | 117.2° | 121.0° |
| O5 | C4 | C17 | 109.9° | 109.9° |
| O5 | C4 | C3 | 102.5° | 107.3° |
| O5 | C4 | H4 | 110.2° | 110.0° |
| C21 | S19 | O18 | 101.1° | 104.5° |
| C21 | S19 | O20 | 112.0° | 110.6° |
| S19 | C21 | H21B | 109.0° | 109.4° |
| S19 | C21 | H21A | 109.0° | 109.5° |
| S19 | O18 | C17 | 119.2° | 114.0° |
| O18 | S19 | O20 | 107.9° | 104.3° |
| O18 | C17 | C4 | 106.8° | 109.4° |
| O18 | C17 | H17B | 110.1° | 109.4° |
| O18 | C17 | H17A | 110.1° | 109.5° |
| O1 | C2 | C3 | 109.8° | 110.9° |
| C2 | O1 | H1 | 109.5° | 114.0° |
| O1 | C2 | H2 | 111.3° | 110.8° |
| C2 | C3 | C4 | 100.1° | 104.2° |
| C2 | C3 | O27 | 115.8° | 110.5° |
| C3 | C2 | H2 | 109.8° | 110.9° |
| C2 | C3 | H3 | 108.9° | 110.5° |
| C17 | C4 | C3 | 115.5° | 109.8° |
| C17 | C4 | H4 | 109.3° | 109.9° |
| C4 | C17 | H17B | 110.1° | 109.5° |
| C4 | C17 | H17A | 110.1° | 109.5° |
| C4 | C3 | O27 | 112.3° | 110.5° |
| C4 | C3 | H3 | 109.1° | 110.6° |
| C3 | C4 | H4 | 109.2° | 109.9° |
| O27 | C3 | H3 | 110.2° | 110.5° |
| C3 | O27 | H27 | 109.5° | 114.0° |
| H8B | C8 | H8A | 109.5° | 109.5° |
| H17B | C17 | H17A | 109.5° | 109.5° |
| H21B | C21 | H21A | 109.5° | 109.5° |
| H9 | C22 | H11 | 109.5° | 109.4° |
| H9 | C22 | H12 | 109.5° | 109.4° |
| H11 | C22 | H12 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N12 | N11 | C10 | H5 | 180.0° | 180.0° |
| N11 | N12 | N13 | C9 | 0.0° | 0.5° |
| N12 | N11 | C10 | C9 | 0.2° | 0.0° |
| N12 | N11 | C10 | H10 | 179.8° | 179.9° |
| N13 | N12 | N11 | C10 | 0.1° | 0.3° |
| N12 | N13 | C9 | C10 | 0.2° | 0.5° |
| N12 | N13 | C9 | C8 | 174.3° | 179.8° |
| N13 | N12 | N11 | H5 | 179.9° | 179.7° |
| N11 | C10 | C9 | N13 | 0.2° | 0.3° |
| N11 | C10 | C9 | H10 | 180.0° | 180.0° |
| N11 | C10 | C9 | C8 | 173.6° | 180.0° |
| N13 | C9 | C10 | C8 | 173.8° | 179.8° |
| N13 | C9 | C8 | O7 | 102.9° | 179.7° |
| N13 | C9 | C8 | H8B | 16.9° | 59.7° |
| N13 | C9 | C8 | H8A | 137.4° | 60.3° |
| N13 | C9 | C10 | H10 | 179.8° | 179.8° |
| C10 | C9 | C8 | O7 | 70.3° | 0.0° |
| C10 | C9 | C8 | H8B | 169.9° | 120.0° |
| C10 | C9 | C8 | H8A | 49.5° | 120.0° |
| C9 | C10 | N11 | H5 | 179.8° | 180.0° |
| C9 | C8 | O7 | H8B | 119.8° | 120.0° |
| C9 | C8 | O7 | H8A | 119.8° | 120.0° |
| C9 | C8 | O7 | C6 | 134.3° | 180.0° |
| C9 | C8 | H8B | H8A | 120.7° | 120.0° |
| C8 | C9 | C10 | H10 | 6.4° | 0.0° |
| C8 | O7 | C6 | O5 | 59.5° | 71.4° |
| C8 | O7 | C6 | C2 | 178.5° | 174.5° |
| C8 | O7 | C6 | H6 | 62.3° | 51.5° |
| O7 | C8 | H8B | H8A | 120.7° | 120.0° |
| O7 | C6 | O5 | C2 | 120.9° | 118.5° |
| O7 | C6 | O5 | H6 | 122.0° | 123.0° |
| O7 | C6 | C2 | H6 | 120.4° | 123.0° |
| O7 | C6 | O5 | C4 | 103.5° | 78.4° |
| O7 | C6 | C2 | O1 | 14.9° | 36.7° |
| O7 | C6 | C2 | C3 | 133.2° | 81.5° |
| O7 | C6 | C2 | H2 | 110.4° | 160.3° |
| C6 | O7 | C8 | H8B | 14.5° | 60.0° |
| C6 | O7 | C8 | H8A | 106.0° | 60.0° |
| C22 | C21 | S19 | O26 | 39.2° | 68.4° |
| C22 | C21 | S19 | H21B | 120.3° | 119.9° |
| C22 | C21 | S19 | H21A | 120.3° | 120.1° |
| C22 | C21 | S19 | O18 | 153.1° | 180.0° |
| C22 | C21 | S19 | O20 | 92.3° | 68.3° |
| C22 | C21 | H21B | H21A | 119.2° | 120.1° |
| C21 | C22 | H9 | H11 | 120.0° | 120.0° |
| C21 | C22 | H9 | H12 | 120.0° | 120.0° |
| C21 | C22 | H11 | H12 | 120.0° | 120.1° |
| O5 | C6 | C2 | H6 | 118.2° | 118.5° |
| O5 | C6 | C2 | O1 | 106.5° | 155.2° |
| O5 | C6 | C2 | C3 | 11.8° | 37.0° |
| C6 | O5 | C4 | C17 | 163.4° | 145.9° |
| C6 | O5 | C4 | C3 | 40.1° | 26.6° |
| O5 | C6 | C2 | H2 | 128.1° | 81.2° |
| C6 | O5 | C4 | H4 | 76.0° | 93.0° |
| C2 | C6 | O5 | C4 | 17.4° | 40.1° |
| C6 | C2 | O1 | C3 | 113.8° | 112.7° |
| C6 | C2 | O1 | H2 | 124.5° | 123.6° |
| C6 | C2 | C3 | H2 | 116.3° | 118.2° |
| C6 | C2 | C3 | C4 | 34.3° | 20.8° |
| C6 | C2 | C3 | O27 | 155.2° | 97.8° |
| C6 | C2 | O1 | H1 | 180.0° | 67.3° |
| C6 | C2 | C3 | H3 | 80.0° | 139.7° |
| O26 | S19 | C21 | O18 | 113.9° | 111.6° |
| O26 | S19 | C21 | O20 | 131.5° | 136.8° |
| O26 | S19 | O18 | O20 | 127.7° | 127.8° |
| O26 | S19 | O18 | C17 | 154.1° | 168.9° |
| O26 | S19 | C21 | H21B | 159.5° | 171.7° |
| O26 | S19 | C21 | H21A | 81.1° | 51.7° |
| O5 | C4 | C17 | O18 | 33.8° | 67.2° |
| O5 | C4 | C3 | C2 | 45.9° | 2.1° |
| O5 | C4 | C17 | C3 | 115.3° | 117.8° |
| O5 | C4 | C17 | H4 | 121.1° | 121.2° |
| O5 | C4 | C3 | H4 | 116.9° | 119.6° |
| O5 | C4 | C3 | O27 | 169.3° | 120.7° |
| O5 | C4 | C3 | H3 | 68.2° | 116.6° |
| C4 | O5 | C6 | H6 | 134.5° | 158.6° |
| O5 | C4 | C17 | H17B | 85.8° | 172.8° |
| O5 | C4 | C17 | H17A | 153.4° | 52.8° |
| C21 | S19 | O18 | O20 | 117.6° | 116.1° |
| C21 | S19 | O18 | C17 | 91.3° | 75.0° |
| S19 | C21 | H21B | H21A | 119.2° | 120.0° |
| S19 | C21 | C22 | H9 | 180.0° | 60.0° |
| S19 | C21 | C22 | H11 | 60.0° | 59.9° |
| S19 | C21 | C22 | H12 | 60.0° | 180.0° |
| S19 | O18 | C17 | C4 | 131.3° | 180.0° |
| S19 | O18 | C17 | H17B | 109.2° | 60.0° |
| S19 | O18 | C17 | H17A | 11.7° | 60.0° |
| O18 | S19 | C21 | H21B | 86.7° | 60.1° |
| O18 | S19 | C21 | H21A | 32.8° | 59.9° |
| C17 | O18 | S19 | O20 | 26.4° | 41.1° |
| O18 | C17 | C4 | H17B | 119.6° | 119.9° |
| O18 | C17 | C4 | H17A | 119.6° | 120.0° |
| O18 | C17 | C4 | C3 | 149.2° | 175.0° |
| O18 | C17 | C4 | H4 | 87.3° | 53.9° |
| O18 | C17 | H17B | H17A | 121.2° | 120.0° |
| O20 | S19 | C21 | H21B | 28.0° | 51.6° |
| O20 | S19 | C21 | H21A | 147.5° | 171.6° |
| O1 | C2 | C3 | H2 | 122.6° | 123.6° |
| O1 | C2 | C3 | C4 | 86.7° | 139.0° |
| O1 | C2 | C3 | O27 | 34.1° | 20.4° |
| O1 | C2 | C3 | H3 | 159.0° | 102.1° |
| O1 | C2 | C6 | H6 | 135.3° | 86.3° |
| C2 | C3 | C4 | C17 | 165.4° | 121.5° |
| C2 | C3 | C4 | O27 | 123.4° | 118.6° |
| C2 | C3 | C4 | H3 | 114.1° | 118.7° |
| C2 | C3 | O27 | H3 | 124.1° | 122.5° |
| C3 | C2 | O1 | H1 | 66.2° | 180.0° |
| C2 | C3 | C4 | H4 | 70.9° | 117.5° |
| C3 | C2 | C6 | H6 | 106.4° | 155.5° |
| C2 | C3 | O27 | H27 | 180.0° | 61.4° |
| C17 | C4 | C3 | H4 | 123.6° | 121.0° |
| C17 | C4 | C3 | O27 | 71.2° | 119.9° |
| C17 | C4 | C3 | H3 | 51.3° | 2.7° |
| C4 | C17 | H17B | H17A | 121.2° | 120.1° |
| C4 | C3 | O27 | H3 | 121.8° | 122.7° |
| C4 | C3 | C2 | H2 | 150.7° | 97.3° |
| C3 | C4 | C17 | H17B | 29.6° | 55.0° |
| C3 | C4 | C17 | H17A | 91.3° | 65.0° |
| C4 | C3 | O27 | H27 | 65.9° | 176.2° |
| O27 | C3 | C2 | H2 | 88.5° | 144.0° |
| O27 | C3 | C4 | H4 | 52.4° | 1.1° |
| H1 | O1 | C2 | H2 | 55.6° | 56.3° |
| H2 | C2 | C3 | H3 | 36.4° | 21.5° |
| H2 | C2 | C6 | H6 | 10.0° | 37.3° |
| H3 | C3 | C4 | H4 | 174.9° | 123.8° |
| H3 | C3 | O27 | H27 | 55.9° | 61.1° |
| H4 | C4 | C17 | H17B | 153.1° | 66.0° |
| H4 | C4 | C17 | H17A | 32.3° | 173.9° |
| H10 | C10 | N11 | H5 | 0.2° | 0.0° |
| H21B | C21 | C22 | H9 | 59.7° | 179.9° |
| H21B | C21 | C22 | H11 | 60.3° | 60.0° |
| H21B | C21 | C22 | H12 | 179.8° | 60.1° |
| H21A | C21 | C22 | H9 | 59.7° | 60.0° |
| H21A | C21 | C22 | H11 | 179.7° | 180.0° |
| H21A | C21 | C22 | H12 | 60.3° | 60.0° |
| H9 | C22 | H11 | H12 | 120.0° | 119.9° |
