A1ABV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.53Å | 1.55Å | |
| C03 | C02 | sing | 1.53Å | 1.56Å | |
| C02 | N04 | sing | 1.46Å | 1.52Å | |
| N04 | S14 | sing | 1.67Å | 1.68Å | |
| N04 | C05 | sing | 1.47Å | 1.50Å | |
| O15 | S14 | doub | 1.42Å | 1.42Å | |
| O16 | S14 | doub | 1.42Å | 1.42Å | |
| S14 | C13 | sing | 1.77Å | 1.69Å | |
| C05 | C06 | sing | 1.52Å | 1.56Å | |
| O07 | C06 | sing | 1.43Å | 1.40Å | |
| C13 | C12 | doub | 1.38Å | 1.42Å | Aromatic |
| C13 | C08 | sing | 1.38Å | 1.40Å | Aromatic |
| C06 | C08 | sing | 1.50Å | 1.57Å | |
| C12 | C11 | sing | 1.38Å | 1.41Å | Aromatic |
| C08 | C09 | doub | 1.39Å | 1.43Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.41Å | Aromatic |
| C09 | C10 | sing | 1.38Å | 1.41Å | Aromatic |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C03 | H033 | 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 | |
| O07 | H071 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 112.0° | 109.5° |
| C01 | C02 | N04 | 112.2° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.4° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C01 | C02 | H021 | 107.3° | 109.4° |
| C03 | C02 | N04 | 110.2° | 109.5° |
| C03 | C02 | H021 | 107.2° | 109.5° |
| C02 | C03 | H031 | 109.5° | 109.5° |
| C02 | C03 | H032 | 109.5° | 109.4° |
| C02 | C03 | H033 | 109.5° | 109.5° |
| C02 | N04 | S14 | 119.3° | 122.3° |
| C02 | N04 | C05 | 116.5° | 122.3° |
| N04 | C02 | H021 | 107.7° | 109.5° |
| S14 | N04 | C05 | 124.2° | 115.5° |
| N04 | S14 | O15 | 107.7° | 106.7° |
| N04 | S14 | O16 | 110.7° | 106.7° |
| N04 | S14 | C13 | 105.9° | 104.8° |
| N04 | C05 | C06 | 115.4° | 109.3° |
| N04 | C05 | H052 | 108.0° | 109.6° |
| N04 | C05 | H051 | 108.0° | 109.4° |
| O15 | S14 | O16 | 114.8° | 123.6° |
| O15 | S14 | C13 | 112.0° | 106.8° |
| O16 | S14 | C13 | 105.5° | 106.8° |
| S14 | C13 | C12 | 116.3° | 118.9° |
| S14 | C13 | C08 | 125.8° | 120.4° |
| C05 | C06 | O07 | 107.0° | 108.6° |
| C05 | C06 | C08 | 114.5° | 114.0° |
| C06 | C05 | H052 | 108.0° | 109.5° |
| C06 | C05 | H051 | 108.0° | 109.5° |
| C05 | C06 | H061 | 107.7° | 108.6° |
| O07 | C06 | C08 | 109.9° | 108.5° |
| O07 | C06 | H061 | 109.9° | 108.4° |
| C06 | O07 | H071 | 109.5° | 114.0° |
| C12 | C13 | C08 | 117.8° | 120.7° |
| C13 | C12 | C11 | 123.4° | 120.3° |
| C13 | C12 | H121 | 118.3° | 119.8° |
| C13 | C08 | C06 | 120.7° | 124.0° |
| C13 | C08 | C09 | 119.3° | 118.7° |
| C06 | C08 | C09 | 120.0° | 117.4° |
| C08 | C06 | H061 | 107.7° | 108.7° |
| C12 | C11 | C10 | 118.1° | 119.4° |
| C12 | C11 | H111 | 121.0° | 120.3° |
| C11 | C12 | H121 | 118.3° | 119.9° |
| C08 | C09 | C10 | 121.8° | 120.7° |
| C08 | C09 | H091 | 119.1° | 119.7° |
| C11 | C10 | C09 | 119.6° | 120.1° |
| C11 | C10 | H101 | 120.2° | 119.9° |
| C10 | C11 | H111 | 120.9° | 120.3° |
| C09 | C10 | H101 | 120.2° | 119.9° |
| C10 | C09 | H091 | 119.1° | 119.6° |
| H013 | C01 | H011 | 109.4° | 109.4° |
| H013 | C01 | H012 | 109.5° | 109.5° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H031 | C03 | H032 | 109.5° | 109.5° |
| H031 | C03 | H033 | 109.5° | 109.5° |
| H032 | C03 | H033 | 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) |
| C01 | C02 | C03 | N04 | 125.7° | 120.0° |
| C01 | C02 | C03 | H021 | 117.5° | 120.0° |
| C01 | C02 | N04 | H021 | 117.9° | 120.0° |
| C01 | C02 | N04 | S14 | 109.5° | 120.0° |
| C01 | C02 | N04 | C05 | 71.5° | 60.0° |
| C02 | C01 | H013 | H011 | 120.0° | 119.9° |
| C02 | C01 | H013 | H012 | 120.0° | 120.1° |
| C02 | C01 | H011 | H012 | 120.0° | 120.1° |
| C01 | C02 | C03 | H031 | 180.0° | 60.1° |
| C01 | C02 | C03 | H032 | 60.0° | 180.0° |
| C01 | C02 | C03 | H033 | 60.0° | 60.0° |
| C03 | C02 | N04 | H021 | 116.6° | 120.0° |
| C03 | C02 | N04 | S14 | 125.0° | 120.0° |
| C03 | C02 | N04 | C05 | 54.0° | 60.0° |
| C03 | C02 | C01 | H013 | 180.0° | 180.0° |
| C03 | C02 | C01 | H011 | 60.0° | 60.1° |
| C03 | C02 | C01 | H012 | 60.0° | 60.0° |
| C02 | C03 | H031 | H032 | 120.0° | 119.9° |
| C02 | C03 | H031 | H033 | 120.0° | 120.0° |
| C02 | C03 | H032 | H033 | 120.0° | 120.0° |
| C02 | N04 | S14 | C05 | 178.8° | 180.0° |
| C02 | N04 | S14 | O15 | 59.5° | 106.0° |
| C02 | N04 | S14 | O16 | 66.7° | 27.9° |
| C02 | N04 | S14 | C13 | 179.4° | 140.9° |
| C02 | N04 | C05 | C06 | 152.3° | 114.7° |
| N04 | C02 | C01 | H013 | 55.5° | 60.0° |
| N04 | C02 | C01 | H011 | 64.5° | 60.0° |
| N04 | C02 | C01 | H012 | 175.5° | 180.0° |
| N04 | C02 | C03 | H031 | 54.4° | 59.9° |
| N04 | C02 | C03 | H032 | 174.3° | 60.0° |
| N04 | C02 | C03 | H033 | 65.7° | 180.0° |
| C02 | N04 | C05 | H052 | 86.8° | 5.3° |
| C02 | N04 | C05 | H051 | 31.4° | 125.4° |
| N04 | S14 | O15 | O16 | 123.7° | 124.1° |
| N04 | S14 | O15 | C13 | 116.0° | 111.7° |
| N04 | S14 | O16 | C13 | 114.2° | 111.7° |
| S14 | N04 | C05 | C06 | 28.9° | 65.3° |
| N04 | S14 | C13 | C12 | 165.9° | 173.4° |
| N04 | S14 | C13 | C08 | 15.7° | 7.9° |
| S14 | N04 | C02 | H021 | 8.4° | 0.0° |
| S14 | N04 | C05 | H052 | 92.0° | 174.7° |
| S14 | N04 | C05 | H051 | 149.8° | 54.6° |
| C05 | N04 | S14 | O15 | 119.4° | 73.9° |
| C05 | N04 | S14 | O16 | 114.5° | 152.1° |
| C05 | N04 | S14 | C13 | 0.6° | 39.1° |
| N04 | C05 | C06 | H052 | 120.9° | 120.1° |
| N04 | C05 | C06 | H051 | 120.9° | 119.8° |
| N04 | C05 | C06 | O07 | 79.3° | 63.9° |
| N04 | C05 | C06 | C08 | 42.8° | 57.2° |
| C05 | N04 | C02 | H021 | 170.5° | 180.0° |
| N04 | C05 | H052 | H051 | 117.3° | 120.0° |
| N04 | C05 | C06 | H061 | 162.6° | 178.5° |
| O15 | S14 | O16 | C13 | 123.8° | 124.2° |
| O15 | S14 | C13 | C12 | 48.8° | 73.6° |
| O15 | S14 | C13 | C08 | 132.8° | 105.1° |
| O16 | S14 | C13 | C12 | 76.7° | 60.4° |
| O16 | S14 | C13 | C08 | 101.7° | 120.9° |
| S14 | C13 | C12 | C08 | 178.6° | 178.7° |
| S14 | C13 | C08 | C06 | 1.7° | 3.4° |
| S14 | C13 | C12 | C11 | 179.8° | 178.0° |
| S14 | C13 | C08 | C09 | 179.8° | 177.5° |
| S14 | C13 | C12 | H121 | 0.2° | 2.4° |
| C05 | C06 | O07 | C08 | 124.9° | 124.3° |
| C05 | C06 | O07 | H061 | 116.7° | 117.8° |
| C05 | C06 | C08 | C13 | 28.8° | 27.2° |
| C05 | C06 | C08 | H061 | 119.8° | 121.2° |
| C05 | C06 | C08 | C09 | 149.4° | 153.6° |
| C06 | C05 | H052 | H051 | 117.3° | 120.1° |
| C05 | C06 | O07 | H071 | 180.0° | 180.0° |
| O07 | C06 | C08 | C13 | 91.7° | 93.9° |
| O07 | C06 | C08 | H061 | 119.8° | 117.7° |
| O07 | C06 | C08 | C09 | 90.2° | 85.3° |
| O07 | C06 | C05 | H052 | 159.8° | 56.2° |
| O07 | C06 | C05 | H051 | 41.6° | 176.3° |
| C12 | C13 | C08 | C06 | 179.9° | 178.0° |
| C13 | C12 | C11 | H121 | 180.0° | 179.7° |
| C12 | C13 | C08 | C09 | 1.8° | 1.2° |
| C13 | C12 | C11 | C10 | 0.3° | 0.0° |
| C13 | C12 | C11 | H111 | 179.7° | 179.9° |
| C13 | C08 | C06 | C09 | 178.1° | 179.2° |
| C08 | C13 | C12 | C11 | 1.3° | 0.7° |
| C13 | C08 | C09 | C10 | 1.4° | 1.0° |
| C13 | C08 | C06 | H061 | 148.6° | 148.4° |
| C13 | C08 | C09 | H091 | 178.6° | 179.0° |
| C08 | C13 | C12 | H121 | 178.7° | 179.0° |
| C06 | C08 | C09 | C10 | 179.5° | 178.3° |
| C08 | C06 | C05 | H052 | 78.1° | 177.3° |
| C08 | C06 | C05 | H051 | 163.6° | 62.6° |
| C06 | C08 | C09 | H091 | 0.5° | 1.7° |
| C08 | C06 | O07 | H071 | 55.1° | 55.7° |
| C12 | C11 | C10 | H111 | 180.0° | 179.9° |
| C12 | C11 | C10 | C09 | 0.2° | 0.2° |
| C12 | C11 | C10 | H101 | 179.8° | 179.5° |
| C08 | C09 | C10 | C11 | 0.4° | 0.2° |
| C08 | C09 | C10 | H091 | 180.0° | 180.0° |
| C08 | C09 | C10 | H101 | 179.6° | 179.9° |
| C09 | C08 | C06 | H061 | 29.6° | 32.4° |
| C11 | C10 | C09 | H101 | 180.0° | 179.7° |
| C11 | C10 | C09 | H091 | 179.6° | 179.8° |
| C10 | C11 | C12 | H121 | 179.7° | 179.7° |
| C09 | C10 | C11 | H111 | 179.8° | 179.8° |
| H101 | C10 | C09 | H091 | 0.4° | 0.1° |
| H101 | C10 | C11 | H111 | 0.2° | 0.5° |
| H013 | C01 | H011 | H012 | 120.0° | 120.0° |
| H013 | C01 | C02 | H021 | 62.6° | 60.0° |
| H011 | C01 | C02 | H021 | 177.4° | 179.9° |
| H012 | C01 | C02 | H021 | 57.4° | 60.0° |
| H021 | C02 | C03 | H031 | 62.5° | 180.0° |
| H021 | C02 | C03 | H032 | 57.5° | 60.0° |
| H021 | C02 | C03 | H033 | 177.4° | 60.0° |
| H031 | C03 | H032 | H033 | 120.0° | 120.1° |
| H052 | C05 | C06 | H061 | 41.7° | 61.4° |
| H051 | C05 | C06 | H061 | 76.6° | 58.7° |
| H061 | C06 | O07 | H071 | 63.3° | 62.2° |
| H111 | C11 | C12 | H121 | 0.3° | 0.4° |
