AJF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.51Å | 1.58Å | |
| C02 | O24 | doub | 1.21Å | 1.16Å | |
| C02 | C03 | sing | 1.47Å | 1.50Å | |
| C03 | C04 | doub | 1.40Å | 1.38Å | Aromatic |
| C03 | C23 | sing | 1.40Å | 1.40Å | Aromatic |
| O20 | C06 | doub | 1.22Å | 1.20Å | |
| C04 | C05 | sing | 1.39Å | 1.37Å | Aromatic |
| C23 | C22 | doub | 1.38Å | 1.41Å | Aromatic |
| C18 | O17 | sing | 1.45Å | 1.41Å | |
| C05 | C06 | sing | 1.48Å | 1.53Å | |
| C05 | C21 | doub | 1.40Å | 1.39Å | Aromatic |
| C06 | N07 | sing | 1.35Å | 1.43Å | |
| C14 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.41Å | Aromatic |
| O17 | C16 | sing | 1.34Å | 1.42Å | |
| C13 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C08 | N07 | sing | 1.47Å | 1.45Å | |
| C08 | C16 | sing | 1.51Å | 1.53Å | |
| C08 | C09 | sing | 1.53Å | 1.54Å | |
| C16 | O19 | doub | 1.21Å | 1.19Å | |
| C10 | C09 | sing | 1.51Å | 1.54Å | |
| C10 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | H1 | sing | 1.08Å | 1.08Å | |
| C12 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C14 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.08Å | 1.08Å | |
| C21 | H6 | sing | 1.08Å | 1.08Å | |
| C23 | H7 | sing | 1.08Å | 1.08Å | |
| C01 | H8 | sing | 1.09Å | 1.10Å | |
| C01 | H9 | sing | 1.09Å | 1.10Å | |
| C01 | H10 | sing | 1.09Å | 1.10Å | |
| C04 | H11 | sing | 1.08Å | 1.08Å | |
| C08 | H12 | sing | 1.09Å | 1.10Å | |
| C09 | H13 | sing | 1.09Å | 1.10Å | |
| C09 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C22 | H18 | sing | 1.08Å | 1.08Å | |
| N07 | H19 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | O24 | 124.1° | 119.9° |
| C01 | C02 | C03 | 123.2° | 120.0° |
| C02 | C01 | H8 | 109.5° | 109.5° |
| C02 | C01 | H9 | 109.5° | 109.4° |
| C02 | C01 | H10 | 109.5° | 109.5° |
| O24 | C02 | C03 | 111.7° | 120.1° |
| C02 | C03 | C04 | 116.1° | 120.1° |
| C02 | C03 | C23 | 122.5° | 120.1° |
| C04 | C03 | C23 | 121.1° | 119.8° |
| C03 | C04 | C05 | 121.9° | 119.7° |
| C03 | C04 | H11 | 119.1° | 120.1° |
| C03 | C23 | C22 | 116.9° | 120.1° |
| C03 | C23 | H7 | 121.6° | 119.9° |
| O20 | C06 | C05 | 122.8° | 120.0° |
| O20 | C06 | N07 | 118.3° | 120.0° |
| C04 | C05 | C06 | 114.3° | 120.0° |
| C04 | C05 | C21 | 119.3° | 119.9° |
| C05 | C04 | H11 | 119.0° | 120.2° |
| C23 | C22 | C21 | 121.7° | 120.3° |
| C22 | C23 | H7 | 121.5° | 119.9° |
| C23 | C22 | H18 | 119.1° | 119.9° |
| C18 | O17 | C16 | 115.9° | 117.0° |
| O17 | C18 | H15 | 109.5° | 109.5° |
| O17 | C18 | H16 | 109.5° | 109.5° |
| O17 | C18 | H17 | 109.5° | 109.4° |
| C06 | C05 | C21 | 126.4° | 120.1° |
| C05 | C06 | N07 | 118.8° | 119.9° |
| C05 | C21 | C22 | 119.0° | 120.2° |
| C05 | C21 | H6 | 120.5° | 119.9° |
| C06 | N07 | C08 | 115.9° | 120.0° |
| C06 | N07 | H19 | 122.0° | 120.0° |
| C15 | C14 | C13 | 120.4° | 120.0° |
| C14 | C15 | C10 | 120.5° | 120.0° |
| C15 | C14 | H4 | 119.8° | 120.0° |
| C14 | C15 | H5 | 119.7° | 120.0° |
| C14 | C13 | C12 | 119.5° | 120.0° |
| C14 | C13 | H3 | 120.2° | 120.0° |
| C13 | C14 | H4 | 119.8° | 120.0° |
| C15 | C10 | C09 | 120.9° | 120.0° |
| C15 | C10 | C11 | 118.8° | 120.0° |
| C10 | C15 | H5 | 119.8° | 120.0° |
| C22 | C21 | H6 | 120.5° | 119.9° |
| C21 | C22 | H18 | 119.2° | 119.8° |
| O17 | C16 | C08 | 120.3° | 120.0° |
| O17 | C16 | O19 | 120.7° | 120.0° |
| C13 | C12 | C11 | 119.9° | 120.0° |
| C13 | C12 | H2 | 120.0° | 120.0° |
| C12 | C13 | H3 | 120.2° | 120.0° |
| N07 | C08 | C16 | 106.4° | 109.4° |
| N07 | C08 | C09 | 109.5° | 109.5° |
| N07 | C08 | H12 | 109.6° | 109.5° |
| C08 | N07 | H19 | 122.0° | 120.0° |
| C16 | C08 | C09 | 114.3° | 109.5° |
| C08 | C16 | O19 | 119.1° | 120.0° |
| C16 | C08 | H12 | 108.5° | 109.4° |
| C08 | C09 | C10 | 117.2° | 109.5° |
| C09 | C08 | H12 | 108.4° | 109.5° |
| C08 | C09 | H13 | 107.5° | 109.5° |
| C08 | C09 | H14 | 107.5° | 109.5° |
| C09 | C10 | C11 | 120.3° | 120.0° |
| C10 | C09 | H13 | 107.5° | 109.4° |
| C10 | C09 | H14 | 107.5° | 109.5° |
| C10 | C11 | C12 | 120.9° | 120.0° |
| C10 | C11 | H1 | 119.6° | 120.0° |
| C12 | C11 | H1 | 119.6° | 120.1° |
| C11 | C12 | H2 | 120.0° | 120.0° |
| H8 | C01 | H9 | 109.4° | 109.4° |
| H8 | C01 | H10 | 109.5° | 109.4° |
| H9 | C01 | H10 | 109.5° | 109.5° |
| H13 | C09 | H14 | 109.5° | 109.5° |
| H15 | C18 | H16 | 109.5° | 109.5° |
| H15 | C18 | H17 | 109.5° | 109.4° |
| H16 | C18 | H17 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | O24 | C03 | 169.2° | 179.9° |
| C01 | C02 | C03 | C04 | 20.8° | 180.0° |
| C01 | C02 | C03 | C23 | 152.9° | 0.2° |
| C02 | C01 | H8 | H9 | 120.0° | 120.0° |
| C02 | C01 | H8 | H10 | 120.0° | 120.1° |
| C02 | C01 | H9 | H10 | 120.0° | 120.0° |
| O24 | C02 | C03 | C04 | 169.9° | 0.1° |
| O24 | C02 | C03 | C23 | 16.4° | 179.7° |
| O24 | C02 | C01 | H8 | 0.0° | 90.0° |
| O24 | C02 | C01 | H9 | 120.0° | 150.0° |
| O24 | C02 | C01 | H10 | 120.0° | 30.0° |
| C02 | C03 | C04 | C23 | 173.7° | 179.8° |
| C02 | C03 | C04 | C05 | 176.9° | 179.9° |
| C02 | C03 | C23 | C22 | 176.1° | 179.9° |
| C02 | C03 | C23 | H7 | 3.9° | 0.1° |
| C03 | C02 | C01 | H8 | 168.0° | 90.0° |
| C03 | C02 | C01 | H9 | 72.0° | 30.0° |
| C03 | C02 | C01 | H10 | 48.0° | 150.0° |
| C02 | C03 | C04 | H11 | 3.2° | 0.0° |
| C03 | C04 | C05 | H11 | 180.0° | 180.0° |
| C04 | C03 | C23 | C22 | 2.8° | 0.3° |
| C03 | C04 | C05 | C06 | 176.7° | 180.0° |
| C03 | C04 | C05 | C21 | 1.0° | 0.0° |
| C04 | C03 | C23 | H7 | 177.2° | 179.7° |
| C23 | C03 | C04 | C05 | 3.1° | 0.3° |
| C03 | C23 | C22 | H7 | 180.0° | 180.0° |
| C03 | C23 | C22 | C21 | 0.5° | 0.1° |
| C23 | C03 | C04 | H11 | 176.9° | 179.7° |
| C03 | C23 | C22 | H18 | 179.5° | 179.9° |
| O20 | C06 | C05 | C04 | 40.8° | 0.0° |
| O20 | C06 | C05 | N07 | 175.6° | 180.0° |
| O20 | C06 | C05 | C21 | 141.7° | 180.0° |
| O20 | C06 | N07 | C08 | 2.2° | 0.0° |
| O20 | C06 | N07 | H19 | 177.8° | 180.0° |
| C04 | C05 | C06 | C21 | 177.5° | 180.0° |
| C04 | C05 | C06 | N07 | 134.8° | 180.0° |
| C04 | C05 | C21 | C22 | 1.3° | 0.2° |
| C04 | C05 | C21 | H6 | 178.7° | 180.0° |
| C23 | C22 | C21 | C05 | 1.6° | 0.2° |
| C23 | C22 | C21 | H18 | 180.0° | 179.9° |
| C23 | C22 | C21 | H6 | 178.4° | 179.9° |
| C18 | O17 | C16 | C08 | 83.3° | 180.0° |
| C18 | O17 | C16 | O19 | 97.8° | 0.0° |
| O17 | C18 | H15 | H16 | 120.0° | 120.1° |
| O17 | C18 | H15 | H17 | 120.0° | 120.0° |
| O17 | C18 | H16 | H17 | 120.0° | 119.9° |
| C06 | C05 | C21 | C22 | 178.7° | 179.8° |
| C05 | C06 | N07 | C08 | 178.0° | 180.0° |
| C06 | C05 | C21 | H6 | 1.3° | 0.0° |
| C06 | C05 | C04 | H11 | 3.3° | 0.0° |
| C05 | C06 | N07 | H19 | 2.0° | 0.0° |
| C21 | C05 | C06 | N07 | 42.7° | 0.0° |
| C05 | C21 | C22 | H6 | 180.0° | 179.8° |
| C21 | C05 | C04 | H11 | 179.0° | 180.0° |
| C05 | C21 | C22 | H18 | 178.5° | 179.7° |
| C06 | N07 | C08 | H19 | 180.0° | 179.9° |
| C06 | N07 | C08 | C16 | 103.9° | 85.0° |
| C06 | N07 | C08 | C09 | 132.1° | 155.0° |
| C06 | N07 | C08 | H12 | 13.3° | 34.9° |
| C15 | C14 | C13 | H4 | 180.0° | 179.4° |
| C14 | C15 | C10 | H5 | 180.0° | 179.4° |
| C15 | C14 | C13 | C12 | 0.1° | 0.3° |
| C14 | C15 | C10 | C09 | 179.5° | 179.7° |
| C14 | C15 | C10 | C11 | 0.2° | 0.6° |
| C15 | C14 | C13 | H3 | 179.9° | 179.7° |
| C13 | C14 | C15 | C10 | 0.0° | 0.6° |
| C14 | C13 | C12 | H3 | 180.0° | 179.9° |
| C14 | C13 | C12 | C11 | 0.1° | 0.0° |
| C14 | C13 | C12 | H2 | 179.9° | 179.9° |
| C13 | C14 | C15 | H5 | 180.0° | 180.0° |
| C15 | C10 | C09 | C08 | 31.1° | 90.2° |
| C15 | C10 | C09 | C11 | 179.2° | 179.7° |
| C15 | C10 | C11 | C12 | 0.4° | 0.3° |
| C15 | C10 | C11 | H1 | 179.6° | 179.7° |
| C10 | C15 | C14 | H4 | 180.0° | 180.0° |
| C15 | C10 | C09 | H13 | 152.2° | 29.7° |
| C15 | C10 | C09 | H14 | 90.0° | 149.7° |
| C21 | C22 | C23 | H7 | 179.5° | 179.9° |
| O17 | C16 | C08 | N07 | 36.1° | 180.0° |
| O17 | C16 | C08 | O19 | 178.9° | 179.9° |
| O17 | C16 | C08 | C09 | 157.1° | 60.0° |
| O17 | C16 | C08 | H12 | 81.8° | 60.0° |
| C16 | O17 | C18 | H15 | 180.0° | 60.1° |
| C16 | O17 | C18 | H16 | 60.0° | 60.0° |
| C16 | O17 | C18 | H17 | 60.0° | 180.0° |
| C13 | C12 | C11 | C10 | 0.4° | 0.0° |
| C13 | C12 | C11 | H2 | 180.0° | 180.0° |
| C13 | C12 | C11 | H1 | 179.6° | 180.0° |
| C12 | C13 | C14 | H4 | 179.9° | 179.7° |
| N07 | C08 | C16 | C09 | 121.0° | 120.0° |
| N07 | C08 | C16 | H12 | 117.9° | 120.0° |
| N07 | C08 | C09 | H12 | 119.6° | 120.1° |
| N07 | C08 | C16 | O19 | 142.8° | 0.0° |
| N07 | C08 | C09 | C10 | 68.9° | 65.1° |
| N07 | C08 | C09 | H13 | 52.3° | 175.0° |
| N07 | C08 | C09 | H14 | 170.0° | 55.0° |
| C16 | C08 | C09 | H12 | 121.2° | 120.0° |
| C16 | C08 | C09 | C10 | 171.8° | 175.0° |
| C16 | C08 | C09 | H13 | 67.0° | 55.0° |
| C16 | C08 | C09 | H14 | 50.7° | 65.0° |
| C16 | C08 | N07 | H19 | 76.1° | 95.0° |
| C09 | C08 | C16 | O19 | 21.8° | 119.9° |
| C08 | C09 | C10 | H13 | 121.1° | 120.0° |
| C08 | C09 | C10 | H14 | 121.1° | 120.0° |
| C08 | C09 | C10 | C11 | 149.7° | 90.0° |
| C08 | C09 | H13 | H14 | 116.5° | 120.0° |
| C09 | C08 | N07 | H19 | 47.9° | 24.9° |
| O19 | C16 | C08 | H12 | 99.3° | 120.0° |
| C09 | C10 | C11 | C12 | 179.7° | 180.0° |
| C09 | C10 | C11 | H1 | 0.3° | 0.0° |
| C09 | C10 | C15 | H5 | 0.5° | 0.3° |
| C10 | C09 | C08 | H12 | 50.7° | 55.0° |
| C10 | C09 | H13 | H14 | 116.5° | 120.0° |
| C10 | C11 | C12 | H1 | 180.0° | 180.0° |
| C10 | C11 | C12 | H2 | 179.6° | 180.0° |
| C11 | C10 | C15 | H5 | 179.7° | 180.0° |
| C11 | C10 | C09 | H13 | 28.5° | 150.0° |
| C11 | C10 | C09 | H14 | 89.2° | 30.0° |
| C11 | C12 | C13 | H3 | 180.0° | 179.9° |
| H1 | C11 | C12 | H2 | 0.4° | 0.0° |
| H2 | C12 | C13 | H3 | 0.1° | 0.0° |
| H3 | C13 | C14 | H4 | 0.1° | 0.4° |
| H4 | C14 | C15 | H5 | 0.0° | 0.6° |
| H6 | C21 | C22 | H18 | 1.6° | 0.1° |
| H7 | C23 | C22 | H18 | 0.5° | 0.1° |
| H8 | C01 | H9 | H10 | 120.0° | 119.9° |
| H12 | C08 | C09 | H13 | 171.8° | 64.9° |
| H12 | C08 | C09 | H14 | 70.4° | 175.1° |
| H12 | C08 | N07 | H19 | 166.7° | 145.0° |
| H15 | C18 | H16 | H17 | 120.0° | 120.0° |
