A1ABY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C09 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.37Å | Aromatic |
| C09 | C08 | sing | 1.39Å | 1.42Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| O20 | C19 | sing | 1.43Å | 1.39Å | |
| C08 | O07 | sing | 1.36Å | 1.37Å | |
| C08 | N13 | doub | 1.32Å | 1.39Å | Aromatic |
| C12 | N13 | sing | 1.32Å | 1.36Å | Aromatic |
| O07 | C06 | sing | 1.43Å | 1.44Å | |
| C18 | C19 | sing | 1.52Å | 1.53Å | |
| C18 | C17 | sing | 1.52Å | 1.55Å | |
| C19 | C14 | sing | 1.52Å | 1.54Å | |
| C06 | C14 | sing | 1.52Å | 1.57Å | |
| C06 | C05 | sing | 1.52Å | 1.58Å | |
| C17 | C16 | sing | 1.53Å | 1.55Å | |
| C14 | C15 | sing | 1.53Å | 1.50Å | |
| C05 | N04 | sing | 1.46Å | 1.52Å | |
| C15 | C16 | sing | 1.53Å | 1.53Å | |
| C16 | N04 | sing | 1.47Å | 1.49Å | |
| N04 | C02 | sing | 1.36Å | 1.40Å | |
| C02 | O03 | doub | 1.21Å | 1.25Å | |
| C02 | C01 | sing | 1.51Å | 1.52Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | 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 | |
| C05 | H051 | sing | 1.11Å | 1.10Å | |
| C05 | H052 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.10Å | 1.10Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.10Å | 1.10Å | |
| C16 | H161 | sing | 1.10Å | 1.10Å | |
| C18 | H182 | sing | 1.10Å | 1.10Å | |
| C18 | H181 | sing | 1.08Å | 1.10Å | |
| C19 | H191 | sing | 1.10Å | 1.10Å | |
| O20 | H201 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C09 | C10 | C11 | 119.5° | 118.5° |
| C10 | C09 | C08 | 120.9° | 119.1° |
| C09 | C10 | H101 | 120.2° | 120.7° |
| C10 | C09 | H091 | 119.5° | 120.5° |
| C10 | C11 | C12 | 117.8° | 119.4° |
| C11 | C10 | H101 | 120.2° | 120.8° |
| C10 | C11 | H111 | 121.1° | 120.4° |
| C09 | C08 | O07 | 123.5° | 119.7° |
| C09 | C08 | N13 | 120.1° | 120.6° |
| C08 | C09 | H091 | 119.5° | 120.4° |
| C11 | C12 | N13 | 125.3° | 120.8° |
| C12 | C11 | H111 | 121.1° | 120.3° |
| C11 | C12 | H121 | 117.4° | 119.7° |
| O20 | C19 | C18 | 111.8° | 109.7° |
| O20 | C19 | C14 | 107.0° | 110.5° |
| O20 | C19 | H191 | 110.6° | 107.5° |
| C19 | O20 | H201 | 109.5° | 114.0° |
| O07 | C08 | N13 | 116.4° | 119.7° |
| C08 | O07 | C06 | 117.0° | 117.0° |
| C08 | N13 | C12 | 116.3° | 121.7° |
| N13 | C12 | H121 | 117.3° | 119.6° |
| O07 | C06 | C14 | 113.2° | 110.5° |
| O07 | C06 | C05 | 114.6° | 109.8° |
| O07 | C06 | H061 | 106.7° | 107.5° |
| C19 | C18 | C17 | 117.0° | 111.8° |
| C18 | C19 | C14 | 110.4° | 112.8° |
| C19 | C18 | H182 | 107.6° | 108.0° |
| C19 | C18 | H181 | 107.6° | 111.1° |
| C18 | C19 | H191 | 108.6° | 108.1° |
| C18 | C17 | C16 | 116.7° | 111.2° |
| C18 | C17 | H172 | 107.6° | 109.3° |
| C18 | C17 | H171 | 107.6° | 109.4° |
| C17 | C18 | H182 | 107.5° | 108.0° |
| C17 | C18 | H181 | 107.5° | 110.9° |
| C19 | C14 | C06 | 114.4° | 113.5° |
| C19 | C14 | C15 | 106.5° | 109.9° |
| C19 | C14 | H141 | 107.7° | 108.2° |
| C14 | C19 | H191 | 108.5° | 108.2° |
| C14 | C06 | C05 | 110.9° | 112.4° |
| C06 | C14 | C15 | 112.2° | 109.4° |
| C14 | C06 | H061 | 105.3° | 108.2° |
| C06 | C14 | H141 | 107.5° | 108.1° |
| C06 | C05 | N04 | 115.9° | 111.8° |
| C06 | C05 | H051 | 107.8° | 108.1° |
| C06 | C05 | H052 | 107.8° | 110.9° |
| C05 | C06 | H061 | 105.1° | 108.2° |
| C17 | C16 | C15 | 108.8° | 109.2° |
| C17 | C16 | N04 | 114.6° | 110.2° |
| C16 | C17 | H172 | 107.6° | 109.4° |
| C16 | C17 | H171 | 107.6° | 109.4° |
| C17 | C16 | H161 | 107.1° | 109.5° |
| C14 | C15 | C16 | 110.8° | 108.0° |
| C14 | C15 | H152 | 109.2° | 109.5° |
| C14 | C15 | H151 | 109.2° | 109.5° |
| C15 | C14 | H141 | 108.2° | 107.5° |
| C05 | N04 | C16 | 114.4° | 121.2° |
| C05 | N04 | C02 | 121.9° | 119.4° |
| N04 | C05 | H051 | 107.8° | 107.9° |
| N04 | C05 | H052 | 107.8° | 111.2° |
| C15 | C16 | N04 | 110.8° | 109.2° |
| C16 | C15 | H152 | 109.1° | 109.9° |
| C16 | C15 | H151 | 109.1° | 109.9° |
| C15 | C16 | H161 | 107.3° | 109.2° |
| C16 | N04 | C02 | 123.7° | 119.4° |
| N04 | C16 | H161 | 107.9° | 109.5° |
| N04 | C02 | O03 | 119.8° | 120.0° |
| N04 | C02 | C01 | 123.0° | 120.0° |
| O03 | C02 | C01 | 117.2° | 120.0° |
| C02 | C01 | H012 | 109.5° | 109.4° |
| C02 | C01 | H013 | 109.4° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| H152 | C15 | H151 | 109.4° | 110.0° |
| H172 | C17 | H171 | 109.5° | 108.1° |
| H012 | C01 | H013 | 109.5° | 109.4° |
| H012 | C01 | H011 | 109.5° | 109.5° |
| H013 | C01 | H011 | 109.5° | 109.5° |
| H051 | C05 | H052 | 109.5° | 106.6° |
| H182 | C18 | H181 | 109.5° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C09 | C10 | C11 | H101 | 180.0° | 179.7° |
| C10 | C09 | C08 | H091 | 180.0° | 179.9° |
| C09 | C10 | C11 | C12 | 0.5° | 0.0° |
| C10 | C09 | C08 | O07 | 179.6° | 180.0° |
| C10 | C09 | C08 | N13 | 0.9° | 0.1° |
| C09 | C10 | C11 | H111 | 179.5° | 180.0° |
| C11 | C10 | C09 | C08 | 0.1° | 0.0° |
| C10 | C11 | C12 | H111 | 180.0° | 180.0° |
| C10 | C11 | C12 | N13 | 0.4° | 0.0° |
| C11 | C10 | C09 | H091 | 179.9° | 180.0° |
| C10 | C11 | C12 | H121 | 179.6° | 180.0° |
| C09 | C08 | O07 | N13 | 178.7° | 179.9° |
| C09 | C08 | N13 | C12 | 0.9° | 0.1° |
| C09 | C08 | O07 | C06 | 118.0° | 180.0° |
| C08 | C09 | C10 | H101 | 179.9° | 179.8° |
| C11 | C12 | N13 | C08 | 0.3° | 0.1° |
| C11 | C12 | N13 | H121 | 180.0° | 180.0° |
| C12 | C11 | C10 | H101 | 179.5° | 179.7° |
| O20 | C19 | C18 | C14 | 118.9° | 123.6° |
| O20 | C19 | C18 | H191 | 122.3° | 116.9° |
| O20 | C19 | C18 | C17 | 159.3° | 174.2° |
| O20 | C19 | C14 | H191 | 119.4° | 117.4° |
| O20 | C19 | C14 | C06 | 57.4° | 55.7° |
| O20 | C19 | C14 | C15 | 178.0° | 178.7° |
| O20 | C19 | C14 | H141 | 62.1° | 64.3° |
| O20 | C19 | C18 | H182 | 38.3° | 67.0° |
| O20 | C19 | C18 | H181 | 79.6° | 49.8° |
| O07 | C08 | N13 | C12 | 179.7° | 180.0° |
| C08 | O07 | C06 | C14 | 129.5° | 150.0° |
| C08 | O07 | C06 | C05 | 101.9° | 85.4° |
| C08 | O07 | C06 | H061 | 14.0° | 32.1° |
| O07 | C08 | C09 | H091 | 0.4° | 0.1° |
| N13 | C08 | O07 | C06 | 60.7° | 0.1° |
| N13 | C08 | C09 | H091 | 179.1° | 180.0° |
| C08 | N13 | C12 | H121 | 179.7° | 180.0° |
| N13 | C12 | C11 | H111 | 179.6° | 179.9° |
| O07 | C06 | C14 | C19 | 7.9° | 57.1° |
| O07 | C06 | C14 | C05 | 130.5° | 123.1° |
| O07 | C06 | C14 | H061 | 116.2° | 117.5° |
| O07 | C06 | C05 | H061 | 116.9° | 117.1° |
| O07 | C06 | C14 | C15 | 129.4° | 179.7° |
| O07 | C06 | C05 | N04 | 84.6° | 166.7° |
| O07 | C06 | C05 | H051 | 154.4° | 74.6° |
| O07 | C06 | C05 | H052 | 36.3° | 42.0° |
| O07 | C06 | C14 | H141 | 111.7° | 62.9° |
| C19 | C18 | C17 | H182 | 121.1° | 118.7° |
| C19 | C18 | C17 | H181 | 121.1° | 124.6° |
| C18 | C19 | C14 | H191 | 118.9° | 119.5° |
| C18 | C19 | C14 | C06 | 64.4° | 67.4° |
| C19 | C18 | C17 | C16 | 30.0° | 52.2° |
| C18 | C19 | C14 | C15 | 60.2° | 55.5° |
| C19 | C18 | C17 | H172 | 151.0° | 68.6° |
| C19 | C18 | C17 | H171 | 91.1° | 173.2° |
| C18 | C19 | C14 | H141 | 176.1° | 172.6° |
| C19 | C18 | H182 | H181 | 116.6° | 119.6° |
| C18 | C19 | O20 | H201 | 180.0° | 60.0° |
| C17 | C18 | C19 | C14 | 40.4° | 50.7° |
| C18 | C17 | C16 | H172 | 121.0° | 120.8° |
| C18 | C17 | C16 | H171 | 121.1° | 120.9° |
| C18 | C17 | C16 | C15 | 37.4° | 59.2° |
| C18 | C17 | C16 | N04 | 87.3° | 60.8° |
| C18 | C17 | H172 | H171 | 116.7° | 119.0° |
| C18 | C17 | C16 | H161 | 153.1° | 178.8° |
| C17 | C18 | H182 | H181 | 116.5° | 119.3° |
| C17 | C18 | C19 | H191 | 78.3° | 68.9° |
| C19 | C14 | C06 | C15 | 121.5° | 123.2° |
| C19 | C14 | C06 | H141 | 119.6° | 120.0° |
| C19 | C14 | C06 | C05 | 122.6° | 66.0° |
| C19 | C14 | C15 | H141 | 115.6° | 117.5° |
| C19 | C14 | C15 | C16 | 72.9° | 61.3° |
| C19 | C14 | C15 | H152 | 47.3° | 58.3° |
| C19 | C14 | C15 | H151 | 166.8° | 179.0° |
| C19 | C14 | C06 | H061 | 124.2° | 174.6° |
| C14 | C19 | C18 | H182 | 80.6° | 169.4° |
| C14 | C19 | C18 | H181 | 161.5° | 73.8° |
| C14 | C19 | O20 | H201 | 59.1° | 175.1° |
| C14 | C06 | C05 | H061 | 113.4° | 119.4° |
| C06 | C14 | C15 | H141 | 118.5° | 117.2° |
| C14 | C06 | C05 | N04 | 45.1° | 43.3° |
| C06 | C14 | C15 | C16 | 53.0° | 64.0° |
| C06 | C14 | C15 | H152 | 173.2° | 176.4° |
| C06 | C14 | C15 | H151 | 67.2° | 55.7° |
| C14 | C06 | C05 | H051 | 75.8° | 161.9° |
| C14 | C06 | C05 | H052 | 166.1° | 81.5° |
| C06 | C14 | C19 | H191 | 176.7° | 173.1° |
| C05 | C06 | C14 | C15 | 1.1° | 57.2° |
| C06 | C05 | N04 | H051 | 120.9° | 118.8° |
| C06 | C05 | N04 | H052 | 120.9° | 124.6° |
| C06 | C05 | N04 | C16 | 33.4° | 40.7° |
| C06 | C05 | N04 | C02 | 148.4° | 139.3° |
| C06 | C05 | H051 | H052 | 117.1° | 119.3° |
| C05 | C06 | C14 | H141 | 117.8° | 174.0° |
| C17 | C16 | C15 | C14 | 60.1° | 63.4° |
| C17 | C16 | N04 | C05 | 102.6° | 71.8° |
| C17 | C16 | C15 | N04 | 126.9° | 120.6° |
| C17 | C16 | C15 | H161 | 115.5° | 119.7° |
| C17 | C16 | N04 | H161 | 119.1° | 120.5° |
| C17 | C16 | N04 | C02 | 79.1° | 108.3° |
| C17 | C16 | C15 | H152 | 60.2° | 56.0° |
| C17 | C16 | C15 | H151 | 179.7° | 177.1° |
| C16 | C17 | H172 | H171 | 116.7° | 119.1° |
| C16 | C17 | C18 | H182 | 91.1° | 170.9° |
| C16 | C17 | C18 | H181 | 151.1° | 72.4° |
| C14 | C15 | C16 | H152 | 120.2° | 119.4° |
| C14 | C15 | C16 | H151 | 120.2° | 119.5° |
| C14 | C15 | C16 | N04 | 66.8° | 57.2° |
| C14 | C15 | H152 | H151 | 119.4° | 120.4° |
| C15 | C14 | C06 | H061 | 114.3° | 62.2° |
| C14 | C15 | C16 | H161 | 175.6° | 176.9° |
| C15 | C14 | C19 | H191 | 58.7° | 63.9° |
| C05 | N04 | C16 | C15 | 21.0° | 48.2° |
| C05 | N04 | C16 | C02 | 178.2° | 180.0° |
| C05 | N04 | C02 | O03 | 1.0° | 180.0° |
| C05 | N04 | C02 | C01 | 179.8° | 0.0° |
| N04 | C05 | H051 | H052 | 117.1° | 119.6° |
| N04 | C05 | C06 | H061 | 158.5° | 76.2° |
| C05 | N04 | C16 | H161 | 138.2° | 167.8° |
| C15 | C16 | N04 | H161 | 117.2° | 119.5° |
| C15 | C16 | N04 | C02 | 157.2° | 131.7° |
| C16 | C15 | H152 | H151 | 119.4° | 121.1° |
| C15 | C16 | C17 | H172 | 158.4° | 61.6° |
| C15 | C16 | C17 | H171 | 83.7° | 179.9° |
| C16 | C15 | C14 | H141 | 171.5° | 178.8° |
| C16 | N04 | C02 | O03 | 179.1° | 0.1° |
| C16 | N04 | C02 | C01 | 1.7° | 180.0° |
| N04 | C16 | C15 | H152 | 172.9° | 176.6° |
| N04 | C16 | C15 | H151 | 53.4° | 62.2° |
| N04 | C16 | C17 | H172 | 33.7° | 178.5° |
| N04 | C16 | C17 | H171 | 151.7° | 60.1° |
| C16 | N04 | C05 | H051 | 87.5° | 159.5° |
| C16 | N04 | C05 | H052 | 154.3° | 83.9° |
| N04 | C02 | O03 | C01 | 179.2° | 179.9° |
| N04 | C02 | C01 | H012 | 179.2° | 90.0° |
| N04 | C02 | C01 | H013 | 59.2° | 29.9° |
| N04 | C02 | C01 | H011 | 60.8° | 150.0° |
| C02 | N04 | C05 | H051 | 90.7° | 20.5° |
| C02 | N04 | C05 | H052 | 27.4° | 96.1° |
| C02 | N04 | C16 | H161 | 40.0° | 12.2° |
| O03 | C02 | C01 | H012 | 0.0° | 90.1° |
| O03 | C02 | C01 | H013 | 120.0° | 150.0° |
| O03 | C02 | C01 | H011 | 120.0° | 29.9° |
| C02 | C01 | H012 | H013 | 120.0° | 120.0° |
| C02 | C01 | H012 | H011 | 120.0° | 120.0° |
| C02 | C01 | H013 | H011 | 120.0° | 120.1° |
| H101 | C10 | C09 | H091 | 0.2° | 0.3° |
| H101 | C10 | C11 | H111 | 0.5° | 0.2° |
| H152 | C15 | C14 | H141 | 68.3° | 59.2° |
| H152 | C15 | C16 | H161 | 55.4° | 63.7° |
| H151 | C15 | C14 | H141 | 51.2° | 61.5° |
| H151 | C15 | C16 | H161 | 64.2° | 57.4° |
| H172 | C17 | C16 | H161 | 85.9° | 58.0° |
| H172 | C17 | C18 | H182 | 29.9° | 50.1° |
| H172 | C17 | C18 | H181 | 87.9° | 166.8° |
| H171 | C17 | C16 | H161 | 32.1° | 60.3° |
| H171 | C17 | C18 | H182 | 147.8° | 68.1° |
| H171 | C17 | C18 | H181 | 30.0° | 48.6° |
| H012 | C01 | H013 | H011 | 120.0° | 120.0° |
| H051 | C05 | C06 | H061 | 37.6° | 42.5° |
| H052 | C05 | C06 | H061 | 80.6° | 159.1° |
| H061 | C06 | C14 | H141 | 4.6° | 54.6° |
| H111 | C11 | C12 | H121 | 0.4° | 0.0° |
| H141 | C14 | C19 | H191 | 57.3° | 53.1° |
| H182 | C18 | C19 | H191 | 160.6° | 49.8° |
| H181 | C18 | C19 | H191 | 42.7° | 166.7° |
| H191 | C19 | O20 | H201 | 58.8° | 57.2° |
