A1ATI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | C01 | sing | 1.53Å | 1.58Å | |
| C03 | C02 | sing | 1.51Å | 1.49Å | |
| C04 | C03 | sing | 1.41Å | 1.45Å | Aromatic |
| C06 | C05 | doub | 1.39Å | 1.42Å | Aromatic |
| C07 | C06 | sing | 1.38Å | 1.41Å | Aromatic |
| C08 | C07 | doub | 1.38Å | 1.40Å | Aromatic |
| C09 | C08 | sing | 1.38Å | 1.41Å | Aromatic |
| C10 | C09 | doub | 1.38Å | 1.41Å | Aromatic |
| C05 | C04 | sing | 1.48Å | 1.44Å | |
| N11 | C04 | doub | 1.32Å | 1.36Å | Aromatic |
| N12 | N11 | sing | 1.40Å | 1.39Å | Aromatic |
| C13 | N12 | sing | 1.35Å | 1.44Å | |
| O14 | C13 | doub | 1.22Å | 1.23Å | |
| C15 | C13 | sing | 1.40Å | 1.43Å | |
| C16 | C15 | doub | 1.37Å | 1.40Å | |
| C18 | C17 | doub | 1.40Å | 1.41Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.41Å | Aromatic |
| C21 | C20 | sing | 1.40Å | 1.41Å | Aromatic |
| O23 | C22 | doub | 1.21Å | 1.27Å | |
| O24 | C22 | sing | 1.35Å | 1.28Å | |
| C22 | C21 | sing | 1.48Å | 1.49Å | |
| C25 | C21 | doub | 1.39Å | 1.40Å | Aromatic |
| C17 | C16 | sing | 1.48Å | 1.46Å | |
| N26 | C16 | sing | 1.37Å | 1.37Å | |
| C27 | N26 | sing | 1.38Å | 1.38Å | |
| C03 | C27 | doub | 1.36Å | 1.41Å | Aromatic |
| C05 | C10 | sing | 1.39Å | 1.41Å | Aromatic |
| N12 | C27 | sing | 1.37Å | 1.38Å | Aromatic |
| C17 | C25 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C02 | H022 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C25 | H251 | sing | 1.08Å | 1.08Å | |
| N26 | H261 | sing | 0.97Å | 1.00Å | |
| O24 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 117.5° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C01 | H012 | 109.4° | 109.5° |
| C02 | C01 | H013 | 109.4° | 109.4° |
| C01 | C02 | H021 | 107.4° | 109.5° |
| C01 | C02 | H022 | 107.4° | 109.5° |
| C02 | C03 | C04 | 127.5° | 126.1° |
| C02 | C03 | C27 | 127.9° | 126.1° |
| C03 | C02 | H021 | 107.4° | 109.5° |
| C03 | C02 | H022 | 107.4° | 109.5° |
| C03 | C04 | C05 | 129.3° | 125.8° |
| C03 | C04 | N11 | 109.7° | 108.4° |
| C04 | C03 | C27 | 104.6° | 107.8° |
| C05 | C06 | C07 | 121.0° | 119.9° |
| C06 | C05 | C04 | 118.6° | 120.1° |
| C06 | C05 | C10 | 118.9° | 119.8° |
| C05 | C06 | H061 | 119.5° | 120.1° |
| C06 | C07 | C08 | 119.5° | 120.1° |
| C07 | C06 | H061 | 119.5° | 120.1° |
| C06 | C07 | H071 | 120.3° | 119.9° |
| C07 | C08 | C09 | 120.3° | 120.3° |
| C08 | C07 | H071 | 120.3° | 120.0° |
| C07 | C08 | H081 | 119.8° | 119.9° |
| C08 | C09 | C10 | 120.2° | 120.1° |
| C09 | C08 | H081 | 119.9° | 119.9° |
| C08 | C09 | H091 | 119.9° | 120.0° |
| C09 | C10 | C05 | 120.0° | 119.9° |
| C09 | C10 | H101 | 120.0° | 120.1° |
| C10 | C09 | H091 | 119.9° | 119.9° |
| C05 | C04 | N11 | 121.0° | 125.8° |
| C04 | C05 | C10 | 122.4° | 120.1° |
| C04 | N11 | N12 | 107.0° | 108.4° |
| N11 | N12 | C13 | 127.5° | 131.9° |
| N11 | N12 | C27 | 110.2° | 107.9° |
| N12 | C13 | O14 | 120.1° | 120.0° |
| N12 | C13 | C15 | 115.5° | 120.0° |
| C13 | N12 | C27 | 122.3° | 120.2° |
| O14 | C13 | C15 | 124.4° | 119.9° |
| C13 | C15 | C16 | 121.4° | 119.8° |
| C13 | C15 | H151 | 119.3° | 120.1° |
| C15 | C16 | C17 | 122.6° | 120.2° |
| C15 | C16 | N26 | 119.0° | 119.6° |
| C16 | C15 | H151 | 119.3° | 120.1° |
| C17 | C18 | C19 | 119.1° | 120.1° |
| C18 | C17 | C16 | 120.0° | 120.1° |
| C18 | C17 | C25 | 120.8° | 119.9° |
| C17 | C18 | H181 | 120.5° | 120.0° |
| C18 | C19 | C20 | 120.3° | 120.3° |
| C19 | C18 | H181 | 120.5° | 119.9° |
| C18 | C19 | H191 | 119.9° | 119.8° |
| C19 | C20 | C21 | 120.1° | 120.2° |
| C19 | C20 | H201 | 119.9° | 119.9° |
| C20 | C19 | H191 | 119.9° | 119.8° |
| C20 | C21 | C22 | 120.4° | 120.1° |
| C20 | C21 | C25 | 119.5° | 119.8° |
| C21 | C20 | H201 | 120.0° | 119.9° |
| O23 | C22 | O24 | 123.0° | 120.0° |
| O23 | C22 | C21 | 117.1° | 120.1° |
| O24 | C22 | C21 | 119.8° | 120.0° |
| C22 | O24 | H1 | 109.5° | 117.0° |
| C22 | C21 | C25 | 120.1° | 120.1° |
| C21 | C25 | C17 | 120.2° | 119.7° |
| C21 | C25 | H251 | 119.9° | 120.1° |
| C17 | C16 | N26 | 118.3° | 120.2° |
| C16 | C17 | C25 | 119.2° | 120.0° |
| C16 | N26 | C27 | 122.6° | 120.0° |
| C16 | N26 | H261 | 118.7° | 120.0° |
| N26 | C27 | C03 | 132.4° | 132.1° |
| N26 | C27 | N12 | 119.1° | 120.3° |
| C27 | N26 | H261 | 118.7° | 120.0° |
| C03 | C27 | N12 | 108.4° | 107.6° |
| C05 | C10 | H101 | 120.0° | 120.1° |
| C17 | C25 | H251 | 119.9° | 120.2° |
| H011 | C01 | H012 | 109.4° | 109.5° |
| H011 | C01 | H013 | 109.5° | 109.5° |
| H012 | C01 | H013 | 109.5° | 109.5° |
| H021 | C02 | H022 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | H021 | 121.2° | 120.0° |
| C01 | C02 | C03 | H022 | 121.2° | 120.0° |
| C01 | C02 | C03 | C04 | 105.8° | 92.9° |
| C01 | C02 | C03 | C27 | 74.5° | 87.0° |
| 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 | H021 | H022 | 116.4° | 120.0° |
| C02 | C03 | C04 | C27 | 179.7° | 179.9° |
| C02 | C03 | C04 | C05 | 0.3° | 0.0° |
| C02 | C03 | C04 | N11 | 179.8° | 179.9° |
| C02 | C03 | C27 | N26 | 0.1° | 0.3° |
| C02 | C03 | C27 | N12 | 179.9° | 180.0° |
| C03 | C02 | C01 | H011 | 180.0° | 60.0° |
| C03 | C02 | C01 | H012 | 60.0° | 60.0° |
| C03 | C02 | C01 | H013 | 60.0° | 180.0° |
| C03 | C02 | H021 | H022 | 116.3° | 120.0° |
| C03 | C04 | C05 | C06 | 153.3° | 43.4° |
| C03 | C04 | C05 | N11 | 179.4° | 179.9° |
| C03 | C04 | N11 | N12 | 0.0° | 0.1° |
| C04 | C03 | C27 | N26 | 179.8° | 179.7° |
| C03 | C04 | C05 | C10 | 29.2° | 136.6° |
| C04 | C03 | C27 | N12 | 0.2° | 0.0° |
| C04 | C03 | C02 | H021 | 133.0° | 147.1° |
| C04 | C03 | C02 | H022 | 15.4° | 27.1° |
| C05 | C06 | C07 | H061 | 180.0° | 180.0° |
| C05 | C06 | C07 | C08 | 1.3° | 0.0° |
| C06 | C05 | C10 | C09 | 1.3° | 0.0° |
| C06 | C05 | C04 | C10 | 177.5° | 180.0° |
| C06 | C05 | C04 | N11 | 26.1° | 136.7° |
| C06 | C05 | C10 | H101 | 178.6° | 179.8° |
| C05 | C06 | C07 | H071 | 178.7° | 180.0° |
| C06 | C07 | C08 | H071 | 180.0° | 180.0° |
| C06 | C07 | C08 | C09 | 1.0° | 0.0° |
| C07 | C06 | C05 | C04 | 179.1° | 180.0° |
| C07 | C06 | C05 | C10 | 1.5° | 0.0° |
| C06 | C07 | C08 | H081 | 179.0° | 180.0° |
| C07 | C08 | C09 | H081 | 180.0° | 180.0° |
| C07 | C08 | C09 | C10 | 0.9° | 0.0° |
| C08 | C07 | C06 | H061 | 178.7° | 180.0° |
| C07 | C08 | C09 | H091 | 179.1° | 179.7° |
| C08 | C09 | C10 | H091 | 180.0° | 179.6° |
| C08 | C09 | C10 | C05 | 1.1° | 0.0° |
| C08 | C09 | C10 | H101 | 178.9° | 179.7° |
| C09 | C08 | C07 | H071 | 179.0° | 180.0° |
| C09 | C10 | C05 | C04 | 178.8° | 180.0° |
| C09 | C10 | C05 | H101 | 180.0° | 179.8° |
| C10 | C09 | C08 | H081 | 179.1° | 180.0° |
| C05 | C04 | N11 | N12 | 179.6° | 179.9° |
| C05 | C04 | C03 | C27 | 179.4° | 179.9° |
| C04 | C05 | C10 | H101 | 1.2° | 0.2° |
| C04 | C05 | C06 | H061 | 0.9° | 0.0° |
| C04 | N11 | N12 | C13 | 179.6° | 179.7° |
| N11 | C04 | C03 | C27 | 0.1° | 0.0° |
| N11 | C04 | C05 | C10 | 151.4° | 43.3° |
| C04 | N11 | N12 | C27 | 0.1° | 0.1° |
| N11 | N12 | C13 | C27 | 179.7° | 179.7° |
| N11 | N12 | C13 | O14 | 0.9° | 0.0° |
| N11 | N12 | C13 | C15 | 179.8° | 180.0° |
| N11 | N12 | C27 | N26 | 179.8° | 179.7° |
| N11 | N12 | C27 | C03 | 0.2° | 0.0° |
| N12 | C13 | O14 | C15 | 179.1° | 180.0° |
| N12 | C13 | C15 | C16 | 0.7° | 0.0° |
| C13 | N12 | C27 | N26 | 0.5° | 0.5° |
| C13 | N12 | C27 | C03 | 179.5° | 179.7° |
| N12 | C13 | C15 | H151 | 179.3° | 180.0° |
| O14 | C13 | C15 | C16 | 178.5° | 180.0° |
| O14 | C13 | N12 | C27 | 179.4° | 179.7° |
| O14 | C13 | C15 | H151 | 1.5° | 0.0° |
| C13 | C15 | C16 | H151 | 180.0° | 180.0° |
| C13 | C15 | C16 | C17 | 178.6° | 180.0° |
| C13 | C15 | C16 | N26 | 1.3° | 0.1° |
| C15 | C13 | N12 | C27 | 0.2° | 0.3° |
| C15 | C16 | C17 | C18 | 171.1° | 179.7° |
| C15 | C16 | C17 | N26 | 177.3° | 180.0° |
| C15 | C16 | N26 | C27 | 1.0° | 0.2° |
| C15 | C16 | C17 | C25 | 10.8° | 0.0° |
| C15 | C16 | N26 | H261 | 179.0° | 179.7° |
| C17 | C18 | C19 | H181 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 1.4° | 0.0° |
| C18 | C17 | C25 | C21 | 0.2° | 0.2° |
| C18 | C17 | C16 | C25 | 178.2° | 179.8° |
| C18 | C17 | C16 | N26 | 11.6° | 0.2° |
| C17 | C18 | C19 | H191 | 178.6° | 180.0° |
| C18 | C17 | C25 | H251 | 179.8° | 179.8° |
| C18 | C19 | C20 | H191 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 2.1° | 0.3° |
| C19 | C18 | C17 | C16 | 177.9° | 180.0° |
| C19 | C18 | C17 | C25 | 0.3° | 0.2° |
| C18 | C19 | C20 | H201 | 177.9° | 180.0° |
| C19 | C20 | C21 | H201 | 180.0° | 179.7° |
| C19 | C20 | C21 | C22 | 178.3° | 180.0° |
| C19 | C20 | C21 | C25 | 1.7° | 0.3° |
| C20 | C19 | C18 | H181 | 178.6° | 180.0° |
| C20 | C21 | C22 | O23 | 18.8° | 180.0° |
| C20 | C21 | C22 | O24 | 159.0° | 0.0° |
| C20 | C21 | C22 | C25 | 180.0° | 179.8° |
| C20 | C21 | C25 | C17 | 0.5° | 0.0° |
| C21 | C20 | C19 | H191 | 177.9° | 179.7° |
| C20 | C21 | C25 | H251 | 179.5° | 180.0° |
| O23 | C22 | O24 | C21 | 177.6° | 180.0° |
| O23 | C22 | C21 | C25 | 161.2° | 0.2° |
| O23 | C22 | O24 | H1 | 0.0° | 0.0° |
| O24 | C22 | C21 | C25 | 21.0° | 179.8° |
| C22 | C21 | C25 | C17 | 179.5° | 179.8° |
| C22 | C21 | C20 | H201 | 1.7° | 0.2° |
| C22 | C21 | C25 | H251 | 0.5° | 0.2° |
| C21 | C22 | O24 | H1 | 177.6° | 180.0° |
| C21 | C25 | C17 | C16 | 178.3° | 180.0° |
| C21 | C25 | C17 | H251 | 180.0° | 180.0° |
| C25 | C21 | C20 | H201 | 178.3° | 180.0° |
| C17 | C16 | N26 | C27 | 178.4° | 179.8° |
| C17 | C16 | C15 | H151 | 1.4° | 0.0° |
| C16 | C17 | C18 | H181 | 2.1° | 0.0° |
| C16 | C17 | C25 | H251 | 1.7° | 0.0° |
| C17 | C16 | N26 | H261 | 1.6° | 0.2° |
| C16 | N26 | C27 | H261 | 180.0° | 179.5° |
| C16 | N26 | C27 | C03 | 179.9° | 179.8° |
| C16 | N26 | C27 | N12 | 0.1° | 0.5° |
| N26 | C16 | C17 | C25 | 166.6° | 180.0° |
| N26 | C16 | C15 | H151 | 178.7° | 179.9° |
| N26 | C27 | C03 | N12 | 180.0° | 179.7° |
| C27 | C03 | C02 | H021 | 46.6° | 33.0° |
| C27 | C03 | C02 | H022 | 164.3° | 153.0° |
| C03 | C27 | N26 | H261 | 0.1° | 0.3° |
| C10 | C05 | C06 | H061 | 178.5° | 180.0° |
| C05 | C10 | C09 | H091 | 178.9° | 179.7° |
| N12 | C27 | N26 | H261 | 179.9° | 180.0° |
| C25 | C17 | C18 | H181 | 179.8° | 179.7° |
| H101 | C10 | C09 | H091 | 1.1° | 0.1° |
| H201 | C20 | C19 | H191 | 2.1° | 0.0° |
| H011 | C01 | H012 | H013 | 120.0° | 120.1° |
| H011 | C01 | C02 | H021 | 58.9° | 60.1° |
| H011 | C01 | C02 | H022 | 58.8° | 180.0° |
| H012 | C01 | C02 | H021 | 61.1° | 179.9° |
| H012 | C01 | C02 | H022 | 178.8° | 60.0° |
| H013 | C01 | C02 | H021 | 178.9° | 60.0° |
| H013 | C01 | C02 | H022 | 61.2° | 60.0° |
| H061 | C06 | C07 | H071 | 1.3° | 0.0° |
| H071 | C07 | C08 | H081 | 1.0° | 0.0° |
| H081 | C08 | C09 | H091 | 0.9° | 0.3° |
| H181 | C18 | C19 | H191 | 1.4° | 0.0° |
