A1INJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C33 | C34 | doub | 1.38Å | 1.40Å | Aromatic |
| C33 | C32 | sing | 1.38Å | 1.40Å | Aromatic |
| C34 | C35 | sing | 1.38Å | 1.40Å | Aromatic |
| C32 | C31 | doub | 1.39Å | 1.41Å | Aromatic |
| C35 | C36 | doub | 1.39Å | 1.41Å | Aromatic |
| C31 | C36 | sing | 1.41Å | 1.40Å | Aromatic |
| C31 | C30 | sing | 1.48Å | 1.49Å | |
| O37 | C30 | doub | 1.22Å | 1.23Å | |
| C36 | C02 | sing | 1.48Å | 1.50Å | |
| C30 | C04 | sing | 1.48Å | 1.52Å | |
| C02 | O01 | doub | 1.22Å | 1.22Å | |
| C02 | C03 | sing | 1.47Å | 1.52Å | |
| C04 | C03 | doub | 1.41Å | 1.42Å | Aromatic |
| C04 | C05 | sing | 1.40Å | 1.42Å | Aromatic |
| C03 | C28 | sing | 1.40Å | 1.42Å | Aromatic |
| N06 | C05 | sing | 1.39Å | 1.40Å | |
| N06 | C07 | sing | 1.40Å | 1.39Å | |
| C22 | C07 | doub | 1.39Å | 1.40Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.41Å | Aromatic |
| C05 | C23 | doub | 1.40Å | 1.40Å | Aromatic |
| C07 | C08 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C13 | doub | 1.39Å | 1.41Å | Aromatic |
| C28 | N29 | sing | 1.38Å | 1.37Å | |
| C28 | C24 | doub | 1.41Å | 1.41Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.41Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C20 | C15 | sing | 1.39Å | 1.41Å | Aromatic |
| C23 | C24 | sing | 1.39Å | 1.40Å | Aromatic |
| C08 | C09 | doub | 1.40Å | 1.41Å | Aromatic |
| C24 | C25 | sing | 1.48Å | 1.50Å | |
| C13 | C09 | sing | 1.40Å | 1.42Å | Aromatic |
| C13 | N14 | sing | 1.39Å | 1.39Å | |
| C18 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C09 | C10 | sing | 1.47Å | 1.51Å | |
| C15 | N14 | sing | 1.40Å | 1.39Å | |
| C15 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C25 | O27 | doub | 1.22Å | 1.22Å | |
| C25 | O26 | sing | 1.35Å | 1.22Å | |
| C10 | O11 | doub | 1.22Å | 1.22Å | |
| C10 | O12 | sing | 1.35Å | 1.22Å | |
| C17 | C16 | sing | 1.38Å | 1.41Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C08 | H08 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C32 | H32 | sing | 1.08Å | 1.08Å | |
| C33 | H33 | sing | 1.08Å | 1.08Å | |
| C34 | H34 | sing | 1.08Å | 1.08Å | |
| C35 | H35 | sing | 1.08Å | 1.08Å | |
| N06 | H06 | sing | 0.97Å | 1.00Å | |
| N14 | H14 | sing | 0.97Å | 1.00Å | |
| N29 | H291 | sing | 0.97Å | 1.00Å | |
| N29 | H292 | sing | 0.97Å | 1.00Å | |
| O12 | H1 | sing | 0.97Å | 0.95Å | |
| O26 | H2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C34 | C33 | C32 | 119.9° | 120.5° |
| C33 | C34 | C35 | 119.6° | 120.5° |
| C34 | C33 | H33 | 120.1° | 119.8° |
| C33 | C34 | H34 | 120.2° | 119.8° |
| C33 | C32 | C31 | 120.8° | 119.8° |
| C33 | C32 | H32 | 119.6° | 120.1° |
| C32 | C33 | H33 | 120.0° | 119.7° |
| C34 | C35 | C36 | 120.9° | 119.8° |
| C35 | C34 | H34 | 120.2° | 119.7° |
| C34 | C35 | H35 | 119.6° | 120.1° |
| C32 | C31 | C36 | 119.4° | 119.7° |
| C32 | C31 | C30 | 120.1° | 120.6° |
| C31 | C32 | H32 | 119.6° | 120.1° |
| C35 | C36 | C31 | 119.3° | 119.8° |
| C35 | C36 | C02 | 119.4° | 120.6° |
| C36 | C35 | H35 | 119.5° | 120.1° |
| C36 | C31 | C30 | 120.5° | 119.7° |
| C31 | C36 | C02 | 121.3° | 119.6° |
| C31 | C30 | O37 | 119.3° | 120.4° |
| C31 | C30 | C04 | 118.9° | 119.2° |
| O37 | C30 | C04 | 121.8° | 120.4° |
| C36 | C02 | O01 | 118.9° | 120.4° |
| C36 | C02 | C03 | 119.0° | 119.3° |
| C30 | C04 | C03 | 120.6° | 119.7° |
| C30 | C04 | C05 | 120.3° | 120.4° |
| O01 | C02 | C03 | 122.1° | 120.4° |
| C02 | C03 | C04 | 119.5° | 119.7° |
| C02 | C03 | C28 | 120.9° | 120.5° |
| C03 | C04 | C05 | 119.1° | 119.9° |
| C04 | C03 | C28 | 119.6° | 119.9° |
| C04 | C05 | N06 | 121.3° | 120.0° |
| C04 | C05 | C23 | 120.0° | 120.1° |
| C03 | C28 | N29 | 120.5° | 120.2° |
| C03 | C28 | C24 | 120.5° | 119.7° |
| C05 | N06 | C07 | 130.4° | 120.0° |
| N06 | C05 | C23 | 118.7° | 120.0° |
| C05 | N06 | H06 | 114.8° | 120.0° |
| N06 | C07 | C22 | 121.0° | 119.9° |
| N06 | C07 | C08 | 120.0° | 119.9° |
| C07 | N06 | H06 | 114.8° | 120.0° |
| C07 | C22 | C21 | 120.1° | 120.3° |
| C22 | C07 | C08 | 119.0° | 120.2° |
| C07 | C22 | H22 | 120.0° | 119.8° |
| C22 | C21 | C13 | 121.1° | 120.2° |
| C22 | C21 | H21 | 119.4° | 119.9° |
| C21 | C22 | H22 | 119.9° | 119.8° |
| C05 | C23 | C24 | 121.3° | 120.4° |
| C05 | C23 | H23 | 119.3° | 119.8° |
| C07 | C08 | C09 | 121.8° | 119.9° |
| C07 | C08 | H08 | 119.1° | 120.1° |
| C21 | C13 | C09 | 118.6° | 119.8° |
| C21 | C13 | N14 | 121.0° | 120.1° |
| C13 | C21 | H21 | 119.5° | 119.9° |
| N29 | C28 | C24 | 119.0° | 120.1° |
| C28 | N29 | H291 | 109.5° | 120.0° |
| C28 | N29 | H292 | 109.5° | 120.0° |
| C28 | C24 | C23 | 119.3° | 120.1° |
| C28 | C24 | C25 | 122.8° | 119.9° |
| C20 | C19 | C18 | 120.2° | 120.1° |
| C19 | C20 | C15 | 120.4° | 120.0° |
| C19 | C20 | H20 | 119.8° | 120.1° |
| C20 | C19 | H19 | 119.9° | 120.0° |
| C19 | C18 | C17 | 119.9° | 120.1° |
| C19 | C18 | H18 | 120.1° | 119.9° |
| C18 | C19 | H19 | 119.9° | 119.9° |
| C20 | C15 | N14 | 122.4° | 120.1° |
| C20 | C15 | C16 | 118.9° | 119.8° |
| C15 | C20 | H20 | 119.8° | 120.0° |
| C23 | C24 | C25 | 117.9° | 119.9° |
| C24 | C23 | H23 | 119.4° | 119.8° |
| C08 | C09 | C13 | 119.3° | 119.6° |
| C08 | C09 | C10 | 117.7° | 120.2° |
| C09 | C08 | H08 | 119.1° | 120.0° |
| C24 | C25 | O27 | 119.9° | 120.0° |
| C24 | C25 | O26 | 117.3° | 120.0° |
| C09 | C13 | N14 | 120.3° | 120.1° |
| C13 | C09 | C10 | 123.0° | 120.2° |
| C13 | N14 | C15 | 134.2° | 120.0° |
| C13 | N14 | H14 | 112.9° | 120.0° |
| C18 | C17 | C16 | 119.9° | 120.1° |
| C18 | C17 | H17 | 120.1° | 119.9° |
| C17 | C18 | H18 | 120.1° | 120.0° |
| C09 | C10 | O11 | 117.1° | 120.0° |
| C09 | C10 | O12 | 118.5° | 120.0° |
| N14 | C15 | C16 | 118.7° | 120.1° |
| C15 | N14 | H14 | 112.9° | 120.0° |
| C15 | C16 | C17 | 120.8° | 120.0° |
| C15 | C16 | H16 | 119.6° | 120.0° |
| O27 | C25 | O26 | 122.5° | 120.0° |
| C25 | O26 | H2 | 109.5° | 117.0° |
| O11 | C10 | O12 | 124.3° | 120.0° |
| C10 | O12 | H1 | 109.5° | 117.1° |
| C16 | C17 | H17 | 120.1° | 120.0° |
| C17 | C16 | H16 | 119.6° | 120.0° |
| H291 | N29 | H292 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C34 | C33 | C32 | H33 | 180.0° | 179.9° |
| C33 | C34 | C35 | H34 | 180.0° | 180.0° |
| C34 | C33 | C32 | C31 | 2.7° | 0.0° |
| C33 | C34 | C35 | C36 | 1.8° | 0.0° |
| C34 | C33 | C32 | H32 | 177.3° | 180.0° |
| C33 | C34 | C35 | H35 | 178.2° | 180.0° |
| C32 | C33 | C34 | C35 | 1.1° | 0.0° |
| C33 | C32 | C31 | H32 | 180.0° | 180.0° |
| C33 | C32 | C31 | C36 | 1.3° | 0.0° |
| C33 | C32 | C31 | C30 | 178.5° | 180.0° |
| C32 | C33 | C34 | H34 | 178.9° | 180.0° |
| C34 | C35 | C36 | H35 | 180.0° | 179.9° |
| C34 | C35 | C36 | C31 | 3.1° | 0.1° |
| C34 | C35 | C36 | C02 | 176.0° | 179.9° |
| C35 | C34 | C33 | H33 | 178.9° | 179.9° |
| C32 | C31 | C36 | C35 | 1.6° | 0.1° |
| C32 | C31 | C36 | C30 | 179.8° | 180.0° |
| C32 | C31 | C30 | O37 | 7.1° | 13.8° |
| C32 | C31 | C36 | C02 | 177.6° | 179.9° |
| C32 | C31 | C30 | C04 | 174.0° | 166.2° |
| C31 | C32 | C33 | H33 | 177.3° | 179.9° |
| C35 | C36 | C31 | C02 | 179.2° | 179.9° |
| C35 | C36 | C31 | C30 | 178.6° | 180.0° |
| C35 | C36 | C02 | O01 | 1.9° | 13.9° |
| C35 | C36 | C02 | C03 | 177.5° | 166.1° |
| C36 | C35 | C34 | H34 | 178.2° | 180.0° |
| C36 | C31 | C30 | O37 | 173.1° | 166.1° |
| C36 | C31 | C30 | C04 | 5.8° | 13.9° |
| C31 | C36 | C02 | O01 | 179.0° | 166.2° |
| C31 | C36 | C02 | C03 | 1.7° | 13.8° |
| C36 | C31 | C32 | H32 | 178.7° | 180.0° |
| C31 | C36 | C35 | H35 | 176.9° | 180.0° |
| C31 | C30 | O37 | C04 | 178.8° | 180.0° |
| C30 | C31 | C36 | C02 | 2.2° | 0.1° |
| C31 | C30 | C04 | C03 | 5.5° | 13.8° |
| C31 | C30 | C04 | C05 | 175.0° | 166.1° |
| C30 | C31 | C32 | H32 | 1.5° | 0.0° |
| O37 | C30 | C04 | C03 | 173.3° | 166.2° |
| O37 | C30 | C04 | C05 | 6.2° | 13.9° |
| C36 | C02 | O01 | C03 | 179.3° | 180.0° |
| C36 | C02 | C03 | C04 | 1.9° | 13.8° |
| C36 | C02 | C03 | C28 | 178.5° | 166.2° |
| C02 | C36 | C35 | H35 | 4.0° | 0.2° |
| C30 | C04 | C03 | C02 | 1.7° | 0.1° |
| C30 | C04 | C03 | C05 | 179.5° | 179.9° |
| C30 | C04 | C03 | C28 | 177.9° | 180.0° |
| C30 | C04 | C05 | N06 | 3.3° | 0.1° |
| C30 | C04 | C05 | C23 | 174.7° | 179.8° |
| O01 | C02 | C03 | C04 | 178.8° | 166.1° |
| O01 | C02 | C03 | C28 | 0.8° | 13.8° |
| C02 | C03 | C04 | C28 | 179.6° | 180.0° |
| C02 | C03 | C04 | C05 | 178.8° | 180.0° |
| C02 | C03 | C28 | N29 | 1.9° | 0.0° |
| C02 | C03 | C28 | C24 | 177.6° | 180.0° |
| C03 | C04 | C05 | N06 | 177.3° | 180.0° |
| C03 | C04 | C05 | C23 | 4.8° | 0.3° |
| C04 | C03 | C28 | N29 | 178.5° | 180.0° |
| C04 | C03 | C28 | C24 | 2.0° | 0.1° |
| C05 | C04 | C03 | C28 | 1.6° | 0.1° |
| C04 | C05 | N06 | C23 | 177.9° | 179.7° |
| C04 | C05 | N06 | C07 | 153.2° | 79.8° |
| C04 | C05 | C23 | C24 | 4.6° | 0.5° |
| C04 | C05 | C23 | H23 | 175.4° | 180.0° |
| C04 | C05 | N06 | H06 | 26.8° | 100.2° |
| C03 | C28 | N29 | C24 | 179.6° | 179.9° |
| C03 | C28 | C24 | C23 | 2.3° | 0.3° |
| C03 | C28 | C24 | C25 | 179.6° | 180.0° |
| C03 | C28 | N29 | H291 | 180.0° | 147.7° |
| C03 | C28 | N29 | H292 | 60.0° | 32.3° |
| C05 | N06 | C07 | H06 | 180.0° | 179.9° |
| C05 | N06 | C07 | C22 | 154.5° | 2.2° |
| C05 | N06 | C07 | C08 | 26.3° | 177.9° |
| N06 | C05 | C23 | C24 | 177.5° | 179.7° |
| N06 | C05 | C23 | H23 | 2.6° | 0.3° |
| N06 | C07 | C22 | C08 | 179.2° | 179.9° |
| N06 | C07 | C22 | C21 | 179.4° | 180.0° |
| C07 | N06 | C05 | C23 | 28.9° | 100.5° |
| N06 | C07 | C08 | C09 | 177.5° | 180.0° |
| N06 | C07 | C22 | H22 | 0.6° | 0.1° |
| N06 | C07 | C08 | H08 | 2.5° | 0.1° |
| C07 | C22 | C21 | H22 | 180.0° | 179.9° |
| C07 | C22 | C21 | C13 | 3.6° | 0.0° |
| C22 | C07 | C08 | C09 | 1.7° | 0.1° |
| C07 | C22 | C21 | H21 | 176.4° | 180.0° |
| C22 | C07 | C08 | H08 | 178.3° | 179.9° |
| C22 | C07 | N06 | H06 | 25.5° | 177.9° |
| C21 | C22 | C07 | C08 | 1.4° | 0.1° |
| C22 | C21 | C13 | H21 | 180.0° | 180.0° |
| C22 | C21 | C13 | C09 | 2.6° | 0.1° |
| C22 | C21 | C13 | N14 | 179.4° | 179.7° |
| C05 | C23 | C24 | C28 | 1.0° | 0.6° |
| C05 | C23 | C24 | H23 | 180.0° | 179.4° |
| C05 | C23 | C24 | C25 | 177.2° | 179.7° |
| C23 | C05 | N06 | H06 | 151.1° | 79.6° |
| C07 | C08 | C09 | H08 | 180.0° | 179.8° |
| C07 | C08 | C09 | C13 | 2.6° | 0.1° |
| C07 | C08 | C09 | C10 | 176.6° | 179.8° |
| C08 | C07 | C22 | H22 | 178.5° | 180.0° |
| C08 | C07 | N06 | H06 | 153.7° | 2.1° |
| C21 | C13 | C09 | C08 | 0.5° | 0.0° |
| C21 | C13 | C09 | N14 | 176.8° | 179.7° |
| C21 | C13 | C09 | C10 | 178.7° | 179.7° |
| C21 | C13 | N14 | C15 | 9.0° | 98.4° |
| C13 | C21 | C22 | H22 | 176.4° | 179.9° |
| C21 | C13 | N14 | H14 | 171.0° | 81.7° |
| N29 | C28 | C24 | C23 | 178.2° | 179.8° |
| N29 | C28 | C24 | C25 | 0.1° | 0.0° |
| C28 | N29 | H291 | H292 | 120.0° | 180.0° |
| C28 | C24 | C23 | C25 | 178.2° | 179.7° |
| C28 | C24 | C25 | O27 | 23.6° | 3.8° |
| C28 | C24 | C25 | O26 | 150.1° | 176.1° |
| C28 | C24 | C23 | H23 | 179.0° | 180.0° |
| C24 | C28 | N29 | H291 | 0.4° | 32.4° |
| C24 | C28 | N29 | H292 | 119.5° | 147.6° |
| C20 | C19 | C18 | H19 | 180.0° | 180.0° |
| C19 | C20 | C15 | H20 | 180.0° | 180.0° |
| C20 | C19 | C18 | C17 | 0.6° | 0.2° |
| C19 | C20 | C15 | N14 | 179.5° | 180.0° |
| C19 | C20 | C15 | C16 | 2.2° | 0.3° |
| C20 | C19 | C18 | H18 | 179.4° | 180.0° |
| C18 | C19 | C20 | C15 | 1.9° | 0.0° |
| C19 | C18 | C17 | H18 | 180.0° | 179.8° |
| C19 | C18 | C17 | C16 | 0.4° | 0.2° |
| C19 | C18 | C17 | H17 | 179.6° | 179.7° |
| C18 | C19 | C20 | H20 | 178.1° | 180.0° |
| C20 | C15 | N14 | C13 | 34.6° | 6.9° |
| C20 | C15 | N14 | C16 | 177.4° | 179.7° |
| C20 | C15 | C16 | C17 | 1.2° | 0.3° |
| C20 | C15 | C16 | H16 | 178.8° | 179.8° |
| C15 | C20 | C19 | H19 | 178.2° | 180.0° |
| C20 | C15 | N14 | H14 | 145.4° | 173.1° |
| C23 | C24 | C25 | O27 | 158.3° | 175.9° |
| C23 | C24 | C25 | O26 | 28.0° | 4.2° |
| C08 | C09 | C13 | C10 | 179.2° | 179.7° |
| C08 | C09 | C13 | N14 | 176.3° | 179.7° |
| C08 | C09 | C10 | O11 | 21.8° | 177.4° |
| C08 | C09 | C10 | O12 | 162.1° | 2.9° |
| C24 | C25 | O27 | O26 | 173.3° | 179.9° |
| C25 | C24 | C23 | H23 | 2.9° | 0.3° |
| C24 | C25 | O26 | H2 | 173.5° | 180.0° |
| C09 | C13 | N14 | C15 | 174.2° | 81.3° |
| C13 | C09 | C10 | O11 | 157.5° | 2.3° |
| C13 | C09 | C10 | O12 | 18.6° | 177.4° |
| C09 | C13 | C21 | H21 | 177.4° | 180.0° |
| C13 | C09 | C08 | H08 | 177.4° | 179.9° |
| C09 | C13 | N14 | H14 | 5.8° | 98.7° |
| N14 | C13 | C09 | C10 | 4.4° | 0.0° |
| C13 | N14 | C15 | H14 | 180.0° | 180.0° |
| C13 | N14 | C15 | C16 | 148.1° | 173.4° |
| N14 | C13 | C21 | H21 | 0.6° | 0.3° |
| C18 | C17 | C16 | C15 | 0.1° | 0.1° |
| C18 | C17 | C16 | H17 | 180.0° | 179.9° |
| C18 | C17 | C16 | H16 | 179.9° | 180.0° |
| C17 | C18 | C19 | H19 | 179.5° | 179.8° |
| C09 | C10 | O11 | O12 | 175.9° | 179.7° |
| C10 | C09 | C08 | H08 | 3.4° | 0.4° |
| C09 | C10 | O12 | H1 | 175.8° | 179.7° |
| N14 | C15 | C16 | C17 | 178.7° | 180.0° |
| N14 | C15 | C20 | H20 | 0.5° | 0.1° |
| N14 | C15 | C16 | H16 | 1.3° | 0.1° |
| C15 | C16 | C17 | H16 | 180.0° | 179.9° |
| C15 | C16 | C17 | H17 | 180.0° | 180.0° |
| C16 | C15 | C20 | H20 | 177.8° | 179.7° |
| C16 | C15 | N14 | H14 | 31.9° | 6.5° |
| O27 | C25 | O26 | H2 | 0.0° | 0.1° |
| O11 | C10 | O12 | H1 | 0.0° | 0.1° |
| C16 | C17 | C18 | H18 | 179.6° | 179.9° |
| H17 | C17 | C16 | H16 | 0.1° | 0.1° |
| H17 | C17 | C18 | H18 | 0.4° | 0.1° |
| H20 | C20 | C19 | H19 | 1.9° | 0.0° |
| H21 | C21 | C22 | H22 | 3.6° | 0.1° |
| H18 | C18 | C19 | H19 | 0.6° | 0.0° |
| H32 | C32 | C33 | H33 | 2.7° | 0.1° |
| H33 | C33 | C34 | H34 | 1.1° | 0.1° |
| H34 | C34 | C35 | H35 | 1.8° | 0.1° |
