A1ABJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O15 | S14 | doub | 1.42Å | 1.43Å | |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| O01 | C02 | sing | 1.43Å | 1.39Å | |
| C11 | C10 | sing | 1.38Å | 1.35Å | Aromatic |
| C03 | C02 | sing | 1.53Å | 1.62Å | |
| C03 | N04 | sing | 1.47Å | 1.53Å | |
| S14 | C13 | sing | 1.77Å | 1.74Å | |
| S14 | N04 | sing | 1.67Å | 1.65Å | |
| S14 | O16 | doub | 1.42Å | 1.42Å | |
| C13 | C08 | doub | 1.38Å | 1.42Å | Aromatic |
| C10 | C09 | doub | 1.38Å | 1.40Å | Aromatic |
| N04 | C05 | sing | 1.49Å | 1.46Å | |
| C08 | C09 | sing | 1.39Å | 1.43Å | Aromatic |
| C08 | C06 | sing | 1.50Å | 1.52Å | |
| O07 | C06 | sing | 1.43Å | 1.40Å | |
| C06 | C05 | sing | 1.52Å | 1.54Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C02 | H022 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C05 | H052 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| O01 | H011 | sing | 0.97Å | 0.95Å | |
| O07 | H071 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O15 | S14 | C13 | 110.5° | 106.8° |
| O15 | S14 | N04 | 118.0° | 106.8° |
| O15 | S14 | O16 | 115.2° | 123.5° |
| C11 | C12 | C13 | 126.2° | 120.3° |
| C12 | C11 | C10 | 119.7° | 119.5° |
| C12 | C11 | H111 | 120.2° | 120.2° |
| C11 | C12 | H121 | 116.9° | 119.9° |
| C12 | C13 | S14 | 119.2° | 118.8° |
| C12 | C13 | C08 | 114.1° | 120.7° |
| C13 | C12 | H121 | 116.9° | 119.8° |
| O01 | C02 | C03 | 105.9° | 109.5° |
| O01 | C02 | H021 | 110.4° | 109.5° |
| O01 | C02 | H022 | 110.4° | 109.5° |
| C02 | O01 | H011 | 109.5° | 114.0° |
| C11 | C10 | C09 | 117.5° | 120.1° |
| C11 | C10 | H101 | 121.3° | 120.0° |
| C10 | C11 | H111 | 120.2° | 120.3° |
| C02 | C03 | N04 | 117.8° | 109.5° |
| C03 | C02 | H021 | 110.4° | 109.4° |
| C03 | C02 | H022 | 110.3° | 109.5° |
| C02 | C03 | H031 | 107.3° | 109.5° |
| C02 | C03 | H032 | 107.3° | 109.5° |
| C03 | N04 | S14 | 122.8° | 122.8° |
| C03 | N04 | C05 | 120.3° | 122.2° |
| N04 | C03 | H031 | 107.4° | 109.5° |
| N04 | C03 | H032 | 107.4° | 109.4° |
| C13 | S14 | N04 | 100.7° | 104.8° |
| C13 | S14 | O16 | 111.3° | 106.8° |
| S14 | C13 | C08 | 126.6° | 120.5° |
| N04 | S14 | O16 | 99.9° | 106.8° |
| S14 | N04 | C05 | 116.8° | 115.0° |
| C13 | C08 | C09 | 119.0° | 118.7° |
| C13 | C08 | C06 | 117.8° | 123.9° |
| C10 | C09 | C08 | 123.5° | 120.7° |
| C09 | C10 | H101 | 121.2° | 119.9° |
| C10 | C09 | H091 | 118.3° | 119.6° |
| N04 | C05 | C06 | 110.1° | 108.5° |
| N04 | C05 | H052 | 109.3° | 109.9° |
| N04 | C05 | H051 | 109.3° | 109.9° |
| C09 | C08 | C06 | 123.2° | 117.4° |
| C08 | C09 | H091 | 118.3° | 119.7° |
| C08 | C06 | O07 | 109.0° | 108.0° |
| C08 | C06 | C05 | 118.2° | 113.9° |
| C08 | C06 | H061 | 108.1° | 109.1° |
| O07 | C06 | C05 | 103.7° | 108.6° |
| O07 | C06 | H061 | 109.7° | 108.5° |
| C06 | O07 | H071 | 109.5° | 114.0° |
| C06 | C05 | H052 | 109.3° | 109.5° |
| C06 | C05 | H051 | 109.3° | 109.5° |
| C05 | C06 | H061 | 107.9° | 108.6° |
| H021 | C02 | H022 | 109.4° | 109.5° |
| H031 | C03 | H032 | 109.5° | 109.5° |
| H052 | C05 | H051 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O15 | S14 | C13 | C12 | 39.5° | 74.7° |
| O15 | S14 | N04 | C03 | 12.8° | 105.6° |
| O15 | S14 | C13 | N04 | 125.5° | 113.0° |
| O15 | S14 | C13 | O16 | 129.3° | 133.9° |
| O15 | S14 | N04 | O16 | 125.6° | 133.9° |
| O15 | S14 | C13 | C08 | 138.9° | 104.8° |
| O15 | S14 | N04 | C05 | 168.1° | 73.3° |
| C11 | C12 | C13 | H121 | 180.0° | 179.9° |
| C12 | C11 | C10 | H111 | 180.0° | 179.9° |
| C11 | C12 | C13 | S14 | 179.6° | 178.1° |
| C11 | C12 | C13 | C08 | 1.1° | 1.3° |
| C12 | C11 | C10 | C09 | 0.7° | 0.6° |
| C12 | C11 | C10 | H101 | 179.3° | 179.1° |
| C13 | C12 | C11 | C10 | 0.2° | 0.1° |
| C12 | C13 | S14 | C08 | 178.3° | 179.5° |
| C12 | C13 | S14 | N04 | 165.0° | 172.3° |
| C12 | C13 | S14 | O16 | 89.8° | 59.2° |
| C12 | C13 | C08 | C09 | 1.1° | 2.2° |
| C12 | C13 | C08 | C06 | 179.8° | 176.9° |
| C13 | C12 | C11 | H111 | 179.8° | 180.0° |
| O01 | C02 | C03 | H021 | 119.4° | 120.1° |
| O01 | C02 | C03 | H022 | 119.5° | 120.0° |
| O01 | C02 | C03 | N04 | 68.7° | 65.0° |
| O01 | C02 | H021 | H022 | 121.7° | 120.0° |
| O01 | C02 | C03 | H031 | 170.1° | 175.0° |
| O01 | C02 | C03 | H032 | 52.5° | 55.0° |
| C11 | C10 | C09 | H101 | 180.0° | 179.7° |
| C11 | C10 | C09 | C08 | 0.5° | 0.3° |
| C11 | C10 | C09 | H091 | 179.5° | 179.8° |
| C10 | C11 | C12 | H121 | 179.8° | 179.9° |
| C02 | C03 | N04 | H031 | 121.2° | 120.0° |
| C02 | C03 | N04 | H032 | 121.2° | 120.0° |
| C02 | C03 | N04 | S14 | 150.7° | 93.9° |
| C02 | C03 | N04 | C05 | 30.2° | 85.0° |
| C03 | C02 | H021 | H022 | 121.6° | 120.0° |
| C02 | C03 | H031 | H032 | 116.2° | 120.0° |
| C03 | C02 | O01 | H011 | 180.0° | 180.0° |
| C03 | N04 | S14 | C13 | 133.1° | 141.3° |
| C03 | N04 | S14 | C05 | 179.1° | 178.9° |
| C03 | N04 | S14 | O16 | 112.8° | 28.3° |
| C03 | N04 | C05 | C06 | 114.5° | 114.8° |
| N04 | C03 | C02 | H021 | 50.7° | 175.0° |
| N04 | C03 | C02 | H022 | 171.8° | 55.0° |
| N04 | C03 | H031 | H032 | 116.3° | 120.0° |
| C03 | N04 | C05 | H052 | 5.6° | 4.9° |
| C03 | N04 | C05 | H051 | 125.4° | 125.4° |
| C13 | S14 | N04 | O16 | 114.1° | 113.0° |
| C13 | S14 | N04 | C05 | 47.8° | 39.8° |
| S14 | C13 | C08 | C09 | 179.5° | 177.2° |
| S14 | C13 | C08 | C06 | 1.8° | 3.7° |
| S14 | C13 | C12 | H121 | 0.4° | 2.0° |
| N04 | S14 | C13 | C08 | 13.3° | 8.3° |
| S14 | N04 | C05 | C06 | 66.3° | 66.2° |
| S14 | N04 | C03 | H031 | 88.1° | 146.1° |
| S14 | N04 | C03 | H032 | 29.6° | 26.1° |
| S14 | N04 | C05 | H052 | 173.5° | 174.1° |
| S14 | N04 | C05 | H051 | 53.8° | 53.5° |
| O16 | S14 | C13 | C08 | 91.9° | 121.3° |
| O16 | S14 | N04 | C05 | 66.3° | 152.8° |
| C13 | C08 | C09 | C10 | 0.4° | 1.7° |
| C13 | C08 | C09 | C06 | 178.6° | 179.1° |
| C13 | C08 | C06 | O07 | 105.4° | 148.8° |
| C13 | C08 | C06 | C05 | 12.6° | 28.1° |
| C13 | C08 | C06 | H061 | 135.5° | 93.4° |
| C13 | C08 | C09 | H091 | 179.6° | 178.4° |
| C08 | C13 | C12 | H121 | 178.9° | 178.5° |
| C10 | C09 | C08 | H091 | 180.0° | 179.9° |
| C10 | C09 | C08 | C06 | 179.0° | 177.4° |
| C09 | C10 | C11 | H111 | 179.3° | 179.5° |
| N04 | C05 | C06 | C08 | 45.1° | 58.2° |
| N04 | C05 | C06 | O07 | 75.6° | 178.5° |
| N04 | C05 | C06 | H052 | 120.1° | 119.9° |
| N04 | C05 | C06 | H051 | 120.1° | 120.0° |
| C05 | N04 | C03 | H031 | 91.0° | 35.1° |
| C05 | N04 | C03 | H032 | 151.3° | 155.0° |
| N04 | C05 | H052 | H051 | 119.7° | 120.8° |
| N04 | C05 | C06 | H061 | 168.1° | 63.6° |
| C09 | C08 | C06 | O07 | 76.0° | 32.1° |
| C09 | C08 | C06 | C05 | 166.0° | 152.8° |
| C08 | C09 | C10 | H101 | 179.5° | 180.0° |
| C09 | C08 | C06 | H061 | 43.1° | 85.7° |
| C08 | C06 | O07 | C05 | 126.8° | 124.0° |
| C08 | C06 | O07 | H061 | 118.1° | 118.1° |
| C08 | C06 | C05 | H061 | 123.0° | 121.8° |
| C08 | C06 | C05 | H052 | 165.2° | 178.1° |
| C08 | C06 | C05 | H051 | 75.0° | 61.8° |
| C06 | C08 | C09 | H091 | 1.0° | 2.5° |
| C08 | C06 | O07 | H071 | 180.0° | 56.1° |
| O07 | C06 | C05 | H061 | 116.3° | 117.8° |
| O07 | C06 | C05 | H052 | 44.5° | 61.5° |
| O07 | C06 | C05 | H051 | 164.3° | 58.6° |
| C06 | C05 | H052 | H051 | 119.7° | 120.1° |
| C05 | C06 | O07 | H071 | 53.2° | 180.0° |
| H101 | C10 | C09 | H091 | 0.5° | 0.1° |
| H101 | C10 | C11 | H111 | 0.7° | 0.8° |
| H021 | C02 | C03 | H031 | 70.5° | 55.0° |
| H021 | C02 | C03 | H032 | 171.9° | 65.0° |
| H021 | C02 | O01 | H011 | 60.5° | 60.0° |
| H022 | C02 | C03 | H031 | 50.6° | 65.0° |
| H022 | C02 | C03 | H032 | 67.0° | 175.0° |
| H022 | C02 | O01 | H011 | 60.6° | 60.1° |
| H052 | C05 | C06 | H061 | 71.8° | 56.3° |
| H051 | C05 | C06 | H061 | 48.0° | 176.4° |
| H061 | C06 | O07 | H071 | 61.9° | 62.1° |
| H111 | C11 | C12 | H121 | 0.2° | 0.1° |
