A1ABK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O19 | C20 | sing | 1.45Å | 1.42Å | |
| O19 | C17 | sing | 1.34Å | 1.36Å | |
| O18 | C17 | doub | 1.21Å | 1.22Å | |
| C17 | C16 | sing | 1.51Å | 1.52Å | |
| C16 | N15 | sing | 1.47Å | 1.47Å | |
| C01 | C02 | sing | 1.53Å | 1.54Å | |
| N15 | C03 | sing | 1.48Å | 1.53Å | |
| N15 | S12 | sing | 1.67Å | 1.66Å | |
| O14 | S12 | doub | 1.42Å | 1.41Å | |
| C09 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C09 | C08 | sing | 1.38Å | 1.42Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C03 | C02 | sing | 1.53Å | 1.53Å | |
| C03 | C04 | sing | 1.52Å | 1.59Å | |
| C08 | C07 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | S12 | sing | 1.77Å | 1.65Å | |
| C11 | C06 | doub | 1.38Å | 1.40Å | Aromatic |
| S12 | O13 | doub | 1.42Å | 1.42Å | |
| C07 | C06 | sing | 1.39Å | 1.39Å | Aromatic |
| C06 | C04 | sing | 1.50Å | 1.53Å | |
| C04 | O05 | sing | 1.43Å | 1.41Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C20 | H203 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C02 | H022 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| O05 | H051 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | O19 | C17 | 118.8° | 116.9° |
| O19 | C20 | H201 | 109.5° | 109.5° |
| O19 | C20 | H202 | 109.5° | 109.5° |
| O19 | C20 | H203 | 109.5° | 109.5° |
| O19 | C17 | O18 | 120.9° | 120.1° |
| O19 | C17 | C16 | 112.8° | 120.0° |
| O18 | C17 | C16 | 126.3° | 120.0° |
| C17 | C16 | N15 | 112.3° | 109.5° |
| C17 | C16 | H162 | 108.7° | 109.5° |
| C17 | C16 | H161 | 108.8° | 109.5° |
| C16 | N15 | C03 | 118.3° | 122.3° |
| C16 | N15 | S12 | 120.6° | 122.3° |
| N15 | C16 | H162 | 108.8° | 109.4° |
| N15 | C16 | H161 | 108.8° | 109.5° |
| C01 | C02 | C03 | 114.0° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.4° |
| C02 | C01 | H011 | 109.5° | 109.4° |
| C01 | C02 | H021 | 108.3° | 109.5° |
| C01 | C02 | H022 | 108.3° | 109.4° |
| C03 | N15 | S12 | 120.8° | 115.4° |
| N15 | C03 | C02 | 113.9° | 109.5° |
| N15 | C03 | C04 | 108.5° | 109.2° |
| N15 | C03 | H031 | 108.3° | 109.6° |
| N15 | S12 | O14 | 107.8° | 106.8° |
| N15 | S12 | C11 | 92.5° | 104.8° |
| N15 | S12 | O13 | 110.1° | 106.8° |
| O14 | S12 | C11 | 115.6° | 106.8° |
| O14 | S12 | O13 | 117.5° | 123.5° |
| C10 | C09 | C08 | 119.3° | 119.4° |
| C09 | C10 | C11 | 120.9° | 120.3° |
| C09 | C10 | H101 | 119.5° | 119.8° |
| C10 | C09 | H091 | 120.3° | 120.3° |
| C09 | C08 | C07 | 119.8° | 120.2° |
| C09 | C08 | H081 | 120.1° | 119.9° |
| C08 | C09 | H091 | 120.3° | 120.3° |
| C10 | C11 | S12 | 119.3° | 118.8° |
| C10 | C11 | C06 | 119.1° | 120.7° |
| C11 | C10 | H101 | 119.6° | 119.8° |
| C02 | C03 | C04 | 110.3° | 109.6° |
| C03 | C02 | H021 | 108.3° | 109.5° |
| C03 | C02 | H022 | 108.3° | 109.5° |
| C02 | C03 | H031 | 108.3° | 109.5° |
| C03 | C04 | C06 | 109.9° | 114.0° |
| C03 | C04 | O05 | 109.5° | 108.6° |
| C04 | C03 | H031 | 107.5° | 109.5° |
| C03 | C04 | H041 | 108.6° | 108.5° |
| C08 | C07 | C06 | 119.7° | 120.7° |
| C08 | C07 | H071 | 120.1° | 119.6° |
| C07 | C08 | H081 | 120.1° | 120.0° |
| S12 | C11 | C06 | 121.5° | 120.4° |
| C11 | S12 | O13 | 110.3° | 106.8° |
| C11 | C06 | C07 | 121.2° | 118.6° |
| C11 | C06 | C04 | 116.0° | 124.0° |
| C07 | C06 | C04 | 122.8° | 117.3° |
| C06 | C07 | H071 | 120.2° | 119.6° |
| C06 | C04 | O05 | 108.6° | 108.6° |
| C06 | C04 | H041 | 109.3° | 108.5° |
| O05 | C04 | H041 | 111.0° | 108.6° |
| C04 | O05 | H051 | 109.5° | 113.9° |
| H201 | C20 | H202 | 109.5° | 109.5° |
| H201 | C20 | H203 | 109.5° | 109.4° |
| H202 | C20 | H203 | 109.5° | 109.5° |
| H012 | C01 | H013 | 109.5° | 109.5° |
| H012 | C01 | H011 | 109.4° | 109.5° |
| H013 | C01 | H011 | 109.5° | 109.5° |
| H021 | C02 | H022 | 109.5° | 109.5° |
| H162 | C16 | H161 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | O19 | C17 | O18 | 67.2° | 0.1° |
| C20 | O19 | C17 | C16 | 111.7° | 180.0° |
| O19 | C20 | H201 | H202 | 120.0° | 120.1° |
| O19 | C20 | H201 | H203 | 120.0° | 120.0° |
| O19 | C20 | H202 | H203 | 120.0° | 120.0° |
| O19 | C17 | O18 | C16 | 178.8° | 180.0° |
| O19 | C17 | C16 | N15 | 82.8° | 173.3° |
| C17 | O19 | C20 | H201 | 180.0° | 60.1° |
| C17 | O19 | C20 | H202 | 60.0° | 60.0° |
| C17 | O19 | C20 | H203 | 60.0° | 180.0° |
| O19 | C17 | C16 | H162 | 156.8° | 66.7° |
| O19 | C17 | C16 | H161 | 37.6° | 53.3° |
| O18 | C17 | C16 | N15 | 96.0° | 6.7° |
| O18 | C17 | C16 | H162 | 24.4° | 113.3° |
| O18 | C17 | C16 | H161 | 143.5° | 126.7° |
| C17 | C16 | N15 | H162 | 120.4° | 120.0° |
| C17 | C16 | N15 | H161 | 120.4° | 120.1° |
| C17 | C16 | N15 | C03 | 104.9° | 87.7° |
| C17 | C16 | N15 | S12 | 68.5° | 92.2° |
| C17 | C16 | H162 | H161 | 118.7° | 120.0° |
| C16 | N15 | C03 | S12 | 173.5° | 179.9° |
| C16 | N15 | S12 | O14 | 6.7° | 27.9° |
| C16 | N15 | C03 | C02 | 84.2° | 125.7° |
| C16 | N15 | C03 | C04 | 152.6° | 114.3° |
| C16 | N15 | S12 | C11 | 111.2° | 140.9° |
| C16 | N15 | S12 | O13 | 136.1° | 106.0° |
| C16 | N15 | C03 | H031 | 36.2° | 5.6° |
| N15 | C16 | H162 | H161 | 118.7° | 119.9° |
| C01 | C02 | C03 | N15 | 82.5° | 64.0° |
| C01 | C02 | C03 | H021 | 120.6° | 120.0° |
| C01 | C02 | C03 | H022 | 120.7° | 120.0° |
| C01 | C02 | C03 | C04 | 155.2° | 176.3° |
| C02 | C01 | H012 | H013 | 120.0° | 120.0° |
| C02 | C01 | H012 | H011 | 120.0° | 120.0° |
| C02 | C01 | H013 | H011 | 120.0° | 119.9° |
| C01 | C02 | H021 | H022 | 117.9° | 120.0° |
| C01 | C02 | C03 | H031 | 37.9° | 56.2° |
| C03 | N15 | S12 | O14 | 180.0° | 152.0° |
| N15 | C03 | C02 | C04 | 122.2° | 119.7° |
| N15 | C03 | C02 | H031 | 120.4° | 120.2° |
| N15 | C03 | C04 | H031 | 116.8° | 119.9° |
| C03 | N15 | S12 | C11 | 62.1° | 39.0° |
| C03 | N15 | S12 | O13 | 50.6° | 74.1° |
| N15 | C03 | C04 | C06 | 39.9° | 57.1° |
| N15 | C03 | C04 | O05 | 159.1° | 64.1° |
| N15 | C03 | C02 | H021 | 38.1° | 56.0° |
| N15 | C03 | C02 | H022 | 156.8° | 176.0° |
| N15 | C03 | C04 | H041 | 79.5° | 178.1° |
| C03 | N15 | C16 | H162 | 134.7° | 152.3° |
| C03 | N15 | C16 | H161 | 15.5° | 32.4° |
| N15 | S12 | O14 | C11 | 101.8° | 111.7° |
| N15 | S12 | O14 | O13 | 125.1° | 124.2° |
| N15 | S12 | C11 | C10 | 126.4° | 173.6° |
| S12 | N15 | C03 | C02 | 102.3° | 54.4° |
| S12 | N15 | C03 | C04 | 20.9° | 65.6° |
| N15 | S12 | C11 | O13 | 112.5° | 113.0° |
| N15 | S12 | C11 | C06 | 50.7° | 7.0° |
| S12 | N15 | C03 | H031 | 137.2° | 174.5° |
| S12 | N15 | C16 | H162 | 51.9° | 27.8° |
| S12 | N15 | C16 | H161 | 171.0° | 147.7° |
| O14 | S12 | C11 | C10 | 15.2° | 60.5° |
| O14 | S12 | C11 | O13 | 136.3° | 133.9° |
| O14 | S12 | C11 | C06 | 161.8° | 120.1° |
| C10 | C09 | C08 | H091 | 180.0° | 179.9° |
| C09 | C10 | C11 | H101 | 180.0° | 179.6° |
| C10 | C09 | C08 | C07 | 0.3° | 1.1° |
| C09 | C10 | C11 | S12 | 178.0° | 178.7° |
| C09 | C10 | C11 | C06 | 0.9° | 0.8° |
| C10 | C09 | C08 | H081 | 179.7° | 179.8° |
| C08 | C09 | C10 | C11 | 0.3° | 0.3° |
| C09 | C08 | C07 | H081 | 180.0° | 179.2° |
| C09 | C08 | C07 | C06 | 0.4° | 0.8° |
| C08 | C09 | C10 | H101 | 179.7° | 179.4° |
| C09 | C08 | C07 | H071 | 179.6° | 179.7° |
| C10 | C11 | S12 | C06 | 177.0° | 179.5° |
| C10 | C11 | S12 | O13 | 121.1° | 73.4° |
| C10 | C11 | C06 | C07 | 0.8° | 1.0° |
| C10 | C11 | C06 | C04 | 177.5° | 178.6° |
| C11 | C10 | C09 | H091 | 179.7° | 179.7° |
| C02 | C03 | C04 | H031 | 117.8° | 120.2° |
| C02 | C03 | C04 | C06 | 165.3° | 62.8° |
| C02 | C03 | C04 | O05 | 75.6° | 176.0° |
| C03 | C02 | C01 | H012 | 180.0° | 55.0° |
| C03 | C02 | C01 | H013 | 60.0° | 65.0° |
| C03 | C02 | C01 | H011 | 60.0° | 175.1° |
| C03 | C02 | H021 | H022 | 118.0° | 120.0° |
| C02 | C03 | C04 | H041 | 45.8° | 58.2° |
| C03 | C04 | C06 | C11 | 53.1° | 26.3° |
| C03 | C04 | C06 | C07 | 125.2° | 154.1° |
| C03 | C04 | C06 | O05 | 119.8° | 121.2° |
| C03 | C04 | C06 | H041 | 119.0° | 121.0° |
| C03 | C04 | O05 | H041 | 119.9° | 117.8° |
| C04 | C03 | C02 | H021 | 84.1° | 63.7° |
| C04 | C03 | C02 | H022 | 34.6° | 56.3° |
| C03 | C04 | O05 | H051 | 180.0° | 180.0° |
| C08 | C07 | C06 | C11 | 0.2° | 0.2° |
| C08 | C07 | C06 | H071 | 180.0° | 179.5° |
| C08 | C07 | C06 | C04 | 178.0° | 179.4° |
| C07 | C08 | C09 | H091 | 179.7° | 178.9° |
| S12 | C11 | C06 | C07 | 177.8° | 178.4° |
| S12 | C11 | C06 | C04 | 0.5° | 2.0° |
| S12 | C11 | C10 | H101 | 2.0° | 1.0° |
| C06 | C11 | S12 | O13 | 61.8° | 106.0° |
| C11 | C06 | C07 | C04 | 178.2° | 179.6° |
| C11 | C06 | C04 | O05 | 172.8° | 94.9° |
| C06 | C11 | C10 | H101 | 179.1° | 179.6° |
| C11 | C06 | C04 | H041 | 66.0° | 147.3° |
| C11 | C06 | C07 | H071 | 179.8° | 179.2° |
| C07 | C06 | C04 | O05 | 5.4° | 84.7° |
| C07 | C06 | C04 | H041 | 115.8° | 33.1° |
| C06 | C07 | C08 | H081 | 179.6° | 180.0° |
| C06 | C04 | O05 | H041 | 120.1° | 117.7° |
| C06 | C04 | C03 | H031 | 76.9° | 177.1° |
| C04 | C06 | C07 | H071 | 2.0° | 1.1° |
| C06 | C04 | O05 | H051 | 60.0° | 55.6° |
| O05 | C04 | C03 | H031 | 42.3° | 55.9° |
| H101 | C10 | C09 | H091 | 0.3° | 0.7° |
| H201 | C20 | H202 | H203 | 120.0° | 119.9° |
| H012 | C01 | H013 | H011 | 120.0° | 120.1° |
| H012 | C01 | C02 | H021 | 59.4° | 65.0° |
| H012 | C01 | C02 | H022 | 59.3° | 175.0° |
| H013 | C01 | C02 | H021 | 60.7° | 175.0° |
| H013 | C01 | C02 | H022 | 179.3° | 55.0° |
| H011 | C01 | C02 | H021 | 179.3° | 55.0° |
| H011 | C01 | C02 | H022 | 60.7° | 65.0° |
| H021 | C02 | C03 | H031 | 158.6° | 176.2° |
| H022 | C02 | C03 | H031 | 82.7° | 63.8° |
| H031 | C03 | C04 | H041 | 163.6° | 62.0° |
| H041 | C04 | O05 | H051 | 60.1° | 62.2° |
| H071 | C07 | C08 | H081 | 0.4° | 0.6° |
| H081 | C08 | C09 | H091 | 0.3° | 0.3° |
