A1ABI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C15 | doub | 1.38Å | 1.41Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.41Å | Aromatic |
| C15 | C13 | sing | 1.37Å | 1.44Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.41Å | Aromatic |
| C21 | C19 | sing | 1.51Å | 1.59Å | |
| C13 | C14 | sing | 1.51Å | 1.52Å | |
| C13 | C12 | doub | 1.39Å | 1.46Å | Aromatic |
| O20 | C19 | doub | 1.21Å | 1.17Å | |
| C18 | C12 | sing | 1.39Å | 1.44Å | Aromatic |
| C18 | C09 | sing | 1.51Å | 1.52Å | |
| C19 | N08 | sing | 1.35Å | 1.43Å | |
| C12 | O11 | sing | 1.39Å | 1.46Å | |
| N08 | C09 | sing | 1.47Å | 1.46Å | |
| N08 | C07 | sing | 1.47Å | 1.53Å | |
| C09 | C10 | sing | 1.56Å | 1.57Å | |
| C07 | C06 | sing | 1.55Å | 1.57Å | |
| O11 | C10 | sing | 1.44Å | 1.43Å | |
| C06 | C10 | sing | 1.55Å | 1.52Å | |
| C06 | C04 | sing | 1.51Å | 1.55Å | |
| C04 | O03 | sing | 1.34Å | 1.46Å | |
| C04 | O05 | doub | 1.21Å | 1.18Å | |
| O03 | C02 | sing | 1.45Å | 1.49Å | |
| C02 | C01 | sing | 1.53Å | 1.58Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C21 | H213 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C02 | H022 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C14 | H143 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C16 | C17 | 119.3° | 119.8° |
| C16 | C15 | C13 | 124.4° | 120.2° |
| C16 | C15 | H151 | 117.8° | 120.0° |
| C15 | C16 | H161 | 120.4° | 120.1° |
| C16 | C17 | C18 | 120.3° | 120.0° |
| C16 | C17 | H171 | 119.8° | 120.0° |
| C17 | C16 | H161 | 120.4° | 120.1° |
| C15 | C13 | C14 | 120.4° | 119.4° |
| C15 | C13 | C12 | 114.3° | 120.7° |
| C13 | C15 | H151 | 117.8° | 119.9° |
| C17 | C18 | C12 | 119.7° | 120.7° |
| C17 | C18 | C09 | 133.4° | 132.0° |
| C18 | C17 | H171 | 119.9° | 120.0° |
| C21 | C19 | O20 | 119.6° | 120.0° |
| C21 | C19 | N08 | 114.7° | 120.0° |
| C19 | C21 | H211 | 109.5° | 109.5° |
| C19 | C21 | H212 | 109.5° | 109.4° |
| C19 | C21 | H213 | 109.4° | 109.5° |
| C14 | C13 | C12 | 125.3° | 119.9° |
| C13 | C14 | H141 | 109.5° | 109.5° |
| C13 | C14 | H142 | 109.4° | 109.5° |
| C13 | C14 | H143 | 109.4° | 109.5° |
| C13 | C12 | C18 | 122.0° | 118.6° |
| C13 | C12 | O11 | 128.1° | 129.8° |
| O20 | C19 | N08 | 125.7° | 120.0° |
| C12 | C18 | C09 | 106.8° | 107.2° |
| C18 | C12 | O11 | 109.9° | 111.6° |
| C18 | C09 | N08 | 118.9° | 110.6° |
| C18 | C09 | C10 | 103.7° | 102.0° |
| C18 | C09 | H091 | 109.0° | 112.2° |
| C19 | N08 | C09 | 131.8° | 125.6° |
| C19 | N08 | C07 | 121.8° | 125.6° |
| C12 | O11 | C10 | 108.2° | 108.2° |
| C09 | N08 | C07 | 106.4° | 108.9° |
| N08 | C09 | C10 | 106.3° | 107.2° |
| N08 | C09 | H091 | 109.9° | 112.1° |
| N08 | C07 | C06 | 108.4° | 104.8° |
| N08 | C07 | H071 | 109.8° | 110.4° |
| N08 | C07 | H072 | 109.8° | 110.5° |
| C09 | C10 | O11 | 105.1° | 103.5° |
| C09 | C10 | C06 | 106.1° | 102.8° |
| C09 | C10 | H101 | 110.2° | 113.9° |
| C10 | C09 | H091 | 108.4° | 112.2° |
| C07 | C06 | C10 | 98.3° | 101.9° |
| C07 | C06 | C04 | 111.3° | 110.9° |
| C07 | C06 | H061 | 110.9° | 111.0° |
| C06 | C07 | H071 | 109.7° | 110.4° |
| C06 | C07 | H072 | 109.7° | 110.4° |
| O11 | C10 | C06 | 112.1° | 108.4° |
| O11 | C10 | H101 | 112.1° | 113.6° |
| C10 | C06 | C04 | 112.7° | 111.0° |
| C06 | C10 | H101 | 110.9° | 113.7° |
| C10 | C06 | H061 | 111.8° | 111.0° |
| C06 | C04 | O03 | 114.1° | 120.0° |
| C06 | C04 | O05 | 124.7° | 120.0° |
| C04 | C06 | H061 | 111.2° | 110.8° |
| O03 | C04 | O05 | 121.2° | 120.0° |
| C04 | O03 | C02 | 114.4° | 117.0° |
| O03 | C02 | C01 | 113.1° | 109.5° |
| O03 | C02 | H022 | 108.5° | 109.4° |
| O03 | C02 | H021 | 108.5° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C01 | C02 | H022 | 108.5° | 109.4° |
| C01 | C02 | H021 | 108.5° | 109.5° |
| H211 | C21 | H212 | 109.5° | 109.4° |
| H211 | C21 | H213 | 109.5° | 109.5° |
| H212 | C21 | H213 | 109.5° | 109.5° |
| H011 | C01 | H012 | 109.4° | 109.5° |
| H011 | C01 | H013 | 109.5° | 109.5° |
| H012 | C01 | H013 | 109.5° | 109.5° |
| H022 | C02 | H021 | 109.5° | 109.5° |
| H071 | C07 | H072 | 109.5° | 110.3° |
| H141 | C14 | H142 | 109.5° | 109.5° |
| H141 | C14 | H143 | 109.4° | 109.4° |
| H142 | C14 | H143 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C16 | C17 | H161 | 180.0° | 180.0° |
| C16 | C15 | C13 | H151 | 180.0° | 179.8° |
| C15 | C16 | C17 | C18 | 0.8° | 0.0° |
| C16 | C15 | C13 | C14 | 179.7° | 179.6° |
| C16 | C15 | C13 | C12 | 0.2° | 0.0° |
| C15 | C16 | C17 | H171 | 179.2° | 180.0° |
| C17 | C16 | C15 | C13 | 0.5° | 0.2° |
| C16 | C17 | C18 | H171 | 180.0° | 180.0° |
| C16 | C17 | C18 | C12 | 0.8° | 0.5° |
| C16 | C17 | C18 | C09 | 179.3° | 178.9° |
| C17 | C16 | C15 | H151 | 179.5° | 179.9° |
| C15 | C13 | C14 | C12 | 179.9° | 179.6° |
| C15 | C13 | C12 | C18 | 0.2° | 0.5° |
| C15 | C13 | C12 | O11 | 179.8° | 178.9° |
| C15 | C13 | C14 | H141 | 89.9° | 90.4° |
| C15 | C13 | C14 | H142 | 150.1° | 29.6° |
| C15 | C13 | C14 | H143 | 30.1° | 149.7° |
| C13 | C15 | C16 | H161 | 179.6° | 179.8° |
| C17 | C18 | C12 | C13 | 0.5° | 0.7° |
| C17 | C18 | C12 | C09 | 179.9° | 179.5° |
| C17 | C18 | C12 | O11 | 179.9° | 178.8° |
| C17 | C18 | C09 | N08 | 48.0° | 81.3° |
| C17 | C18 | C09 | C10 | 165.7° | 165.0° |
| C17 | C18 | C09 | H091 | 78.9° | 44.8° |
| C18 | C17 | C16 | H161 | 179.3° | 180.0° |
| C21 | C19 | O20 | N08 | 179.3° | 179.9° |
| C21 | C19 | N08 | C09 | 1.6° | 180.0° |
| C21 | C19 | N08 | C07 | 179.7° | 0.1° |
| C19 | C21 | H211 | H212 | 120.0° | 119.9° |
| C19 | C21 | H211 | H213 | 120.0° | 120.1° |
| C19 | C21 | H212 | H213 | 120.0° | 120.1° |
| C14 | C13 | C12 | C18 | 179.7° | 179.9° |
| C14 | C13 | C12 | O11 | 0.1° | 0.7° |
| C14 | C13 | C15 | H151 | 0.3° | 0.1° |
| C13 | C14 | H141 | H142 | 120.0° | 120.0° |
| C13 | C14 | H141 | H143 | 120.0° | 120.0° |
| C13 | C14 | H142 | H143 | 120.0° | 120.0° |
| C13 | C12 | C18 | O11 | 179.6° | 179.5° |
| C13 | C12 | C18 | C09 | 179.6° | 178.8° |
| C13 | C12 | O11 | C10 | 163.4° | 161.6° |
| C12 | C13 | C15 | H151 | 179.8° | 179.7° |
| C12 | C13 | C14 | H141 | 89.9° | 90.0° |
| C12 | C13 | C14 | H142 | 30.1° | 150.0° |
| C12 | C13 | C14 | H143 | 150.1° | 29.9° |
| O20 | C19 | N08 | C09 | 179.1° | 0.1° |
| O20 | C19 | N08 | C07 | 0.9° | 180.0° |
| O20 | C19 | C21 | H211 | 0.0° | 89.9° |
| O20 | C19 | C21 | H212 | 120.0° | 30.0° |
| O20 | C19 | C21 | H213 | 120.0° | 150.0° |
| C12 | C18 | C09 | N08 | 132.1° | 99.3° |
| C12 | C18 | C09 | C10 | 14.4° | 14.5° |
| C18 | C12 | O11 | C10 | 16.2° | 19.0° |
| C12 | C18 | C17 | H171 | 179.2° | 179.5° |
| C12 | C18 | C09 | H091 | 101.0° | 134.7° |
| C18 | C09 | N08 | C19 | 74.7° | 71.7° |
| C09 | C18 | C12 | O11 | 0.1° | 1.7° |
| C18 | C09 | N08 | C10 | 116.3° | 110.4° |
| C18 | C09 | N08 | H091 | 126.5° | 126.1° |
| C18 | C09 | N08 | C07 | 107.0° | 108.4° |
| C18 | C09 | C10 | H091 | 115.8° | 120.2° |
| C18 | C09 | C10 | O11 | 23.9° | 24.7° |
| C18 | C09 | C10 | C06 | 95.0° | 137.5° |
| C18 | C09 | C10 | H101 | 144.9° | 99.1° |
| C09 | C18 | C17 | H171 | 0.7° | 1.1° |
| C19 | N08 | C09 | C07 | 178.3° | 179.9° |
| C19 | N08 | C09 | C10 | 169.0° | 177.9° |
| C19 | N08 | C07 | C06 | 166.9° | 155.1° |
| N08 | C19 | C21 | H211 | 179.3° | 90.0° |
| N08 | C19 | C21 | H212 | 59.3° | 150.1° |
| N08 | C19 | C21 | H213 | 60.7° | 30.0° |
| C19 | N08 | C07 | H071 | 47.1° | 36.2° |
| C19 | N08 | C07 | H072 | 73.3° | 86.0° |
| C19 | N08 | C09 | H091 | 51.8° | 54.3° |
| C12 | O11 | C10 | C09 | 24.7° | 27.1° |
| C12 | O11 | C10 | C06 | 90.2° | 135.7° |
| C12 | O11 | C10 | H101 | 144.4° | 96.9° |
| N08 | C09 | C10 | H091 | 118.1° | 123.5° |
| C09 | N08 | C07 | C06 | 14.6° | 24.8° |
| N08 | C09 | C10 | O11 | 150.1° | 91.5° |
| N08 | C09 | C10 | C06 | 31.1° | 21.2° |
| N08 | C09 | C10 | H101 | 89.0° | 144.6° |
| C09 | N08 | C07 | H071 | 134.4° | 143.7° |
| C09 | N08 | C07 | H072 | 105.2° | 94.1° |
| C07 | N08 | C09 | C10 | 9.4° | 2.1° |
| N08 | C07 | C06 | H071 | 119.9° | 118.9° |
| N08 | C07 | C06 | H072 | 119.8° | 119.0° |
| N08 | C07 | C06 | C10 | 32.2° | 37.2° |
| N08 | C07 | C06 | C04 | 150.6° | 80.9° |
| N08 | C07 | C06 | H061 | 85.0° | 155.4° |
| N08 | C07 | H071 | H072 | 120.5° | 122.3° |
| C07 | N08 | C09 | H091 | 126.5° | 125.6° |
| C09 | C10 | C06 | C07 | 37.2° | 35.0° |
| C09 | C10 | O11 | C06 | 114.9° | 108.6° |
| C09 | C10 | O11 | H101 | 119.7° | 124.0° |
| C09 | C10 | C06 | H101 | 119.7° | 123.5° |
| C09 | C10 | C06 | C04 | 154.6° | 83.1° |
| C09 | C10 | C06 | H061 | 79.3° | 153.1° |
| C07 | C06 | C10 | O11 | 151.4° | 74.2° |
| C07 | C06 | C10 | C04 | 117.3° | 118.1° |
| C07 | C06 | C10 | H061 | 116.5° | 118.2° |
| C07 | C06 | C04 | H061 | 124.2° | 123.7° |
| C07 | C06 | C04 | O03 | 33.9° | 67.5° |
| C07 | C06 | C04 | O05 | 145.7° | 112.5° |
| C07 | C06 | C10 | H101 | 82.5° | 158.5° |
| C06 | C07 | H071 | H072 | 120.5° | 122.2° |
| O11 | C10 | C06 | H101 | 126.1° | 127.3° |
| O11 | C10 | C06 | C04 | 91.3° | 167.7° |
| O11 | C10 | C06 | H061 | 34.9° | 44.0° |
| O11 | C10 | C09 | H091 | 91.9° | 145.0° |
| C10 | C06 | C04 | H061 | 126.4° | 123.8° |
| C10 | C06 | C04 | O03 | 143.3° | 180.0° |
| C10 | C06 | C04 | O05 | 36.3° | 0.0° |
| C10 | C06 | C07 | H071 | 152.0° | 156.1° |
| C10 | C06 | C07 | H072 | 87.7° | 81.8° |
| C06 | C10 | C09 | H091 | 149.2° | 102.3° |
| C06 | C04 | O03 | O05 | 179.6° | 180.0° |
| C06 | C04 | O03 | C02 | 109.1° | 180.0° |
| C04 | C06 | C10 | H101 | 34.9° | 40.4° |
| C04 | C06 | C07 | H071 | 89.6° | 37.9° |
| C04 | C06 | C07 | H072 | 30.8° | 160.1° |
| C04 | O03 | C02 | C01 | 107.8° | 180.0° |
| C04 | O03 | C02 | H022 | 131.7° | 60.0° |
| C04 | O03 | C02 | H021 | 12.8° | 60.0° |
| O03 | C04 | C06 | H061 | 90.3° | 56.2° |
| O05 | C04 | O03 | C02 | 70.5° | 0.0° |
| O05 | C04 | C06 | H061 | 90.1° | 123.8° |
| O03 | C02 | C01 | H022 | 120.5° | 119.9° |
| O03 | C02 | C01 | H021 | 120.5° | 120.0° |
| O03 | C02 | C01 | H011 | 180.0° | 60.0° |
| O03 | C02 | C01 | H012 | 60.0° | 180.0° |
| O03 | C02 | C01 | H013 | 60.0° | 60.0° |
| O03 | C02 | H022 | H021 | 118.3° | 120.0° |
| C02 | C01 | H011 | H012 | 120.0° | 120.0° |
| C02 | C01 | H011 | H013 | 120.0° | 120.0° |
| C02 | C01 | H012 | H013 | 120.0° | 120.0° |
| C01 | C02 | H022 | H021 | 118.3° | 120.1° |
| H101 | C10 | C06 | H061 | 161.0° | 83.3° |
| H101 | C10 | C09 | H091 | 29.1° | 21.1° |
| H151 | C15 | C16 | H161 | 0.4° | 0.0° |
| H171 | C17 | C16 | H161 | 0.7° | 0.0° |
| H211 | C21 | H212 | H213 | 120.0° | 120.0° |
| H011 | C01 | H012 | H013 | 120.0° | 120.0° |
| H011 | C01 | C02 | H022 | 59.5° | 180.0° |
| H011 | C01 | C02 | H021 | 59.5° | 60.0° |
| H012 | C01 | C02 | H022 | 179.4° | 60.1° |
| H012 | C01 | C02 | H021 | 60.5° | 60.0° |
| H013 | C01 | C02 | H022 | 60.5° | 59.9° |
| H013 | C01 | C02 | H021 | 179.5° | 180.0° |
| H061 | C06 | C07 | H071 | 34.8° | 85.7° |
| H061 | C06 | C07 | H072 | 155.1° | 36.4° |
| H141 | C14 | H142 | H143 | 120.0° | 120.0° |
