A1A0A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C07 | C04 | sing | 1.51Å | 1.51Å | |
| C04 | C03 | doub | 1.38Å | 1.39Å | Aromatic |
| C04 | C05 | sing | 1.39Å | 1.38Å | Aromatic |
| C03 | C02 | sing | 1.39Å | 1.40Å | Aromatic |
| C05 | C06 | doub | 1.39Å | 1.38Å | Aromatic |
| C02 | N01 | doub | 1.32Å | 1.34Å | Aromatic |
| C02 | N02 | sing | 1.39Å | 1.36Å | |
| C06 | N01 | sing | 1.33Å | 1.34Å | Aromatic |
| C06 | C11 | sing | 1.48Å | 1.48Å | |
| F12 | C12 | sing | 1.35Å | 1.34Å | |
| C23 | C22 | sing | 1.53Å | 1.52Å | |
| C23 | C24 | sing | 1.53Å | 1.52Å | |
| F27 | C24 | sing | 1.40Å | 1.32Å | |
| C11 | C12 | doub | 1.39Å | 1.38Å | Aromatic |
| C11 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
| C22 | N21 | sing | 1.47Å | 1.46Å | |
| C24 | F28 | sing | 1.40Å | 1.32Å | |
| C24 | C25 | sing | 1.53Å | 1.53Å | |
| C16 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | F13 | sing | 1.35Å | 1.34Å | |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C17 | sing | 1.51Å | 1.51Å | |
| N21 | C17 | sing | 1.47Å | 1.46Å | |
| N21 | C26 | sing | 1.47Å | 1.47Å | |
| C25 | C26 | sing | 1.53Å | 1.52Å | |
| N02 | H1 | sing | 0.97Å | 1.00Å | |
| N02 | H2 | sing | 0.97Å | 1.00Å | |
| C03 | H3 | sing | 1.08Å | 1.08Å | |
| C22 | H4 | sing | 1.09Å | 1.10Å | |
| C22 | H5 | sing | 1.09Å | 1.10Å | |
| C23 | H6 | sing | 1.09Å | 1.10Å | |
| C23 | H7 | sing | 1.09Å | 1.10Å | |
| C05 | H8 | sing | 1.08Å | 1.08Å | |
| C07 | H9 | sing | 1.09Å | 1.10Å | |
| C07 | H10 | sing | 1.09Å | 1.10Å | |
| C07 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C17 | H15 | sing | 1.09Å | 1.10Å | |
| C25 | H16 | sing | 1.09Å | 1.10Å | |
| C25 | H17 | sing | 1.09Å | 1.10Å | |
| C26 | H18 | sing | 1.09Å | 1.10Å | |
| C26 | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C07 | C04 | C03 | 121.8° | 120.7° |
| C07 | C04 | C05 | 118.9° | 120.8° |
| C04 | C07 | H9 | 109.5° | 109.4° |
| C04 | C07 | H10 | 109.5° | 109.4° |
| C04 | C07 | H11 | 109.5° | 109.5° |
| C03 | C04 | C05 | 119.3° | 118.6° |
| C04 | C03 | C02 | 119.1° | 119.3° |
| C04 | C03 | H3 | 120.5° | 120.4° |
| C04 | C05 | C06 | 119.7° | 119.3° |
| C04 | C05 | H8 | 120.1° | 120.3° |
| C03 | C02 | N01 | 120.1° | 120.7° |
| C03 | C02 | N02 | 121.5° | 119.7° |
| C02 | C03 | H3 | 120.5° | 120.3° |
| C05 | C06 | N01 | 120.5° | 120.6° |
| C05 | C06 | C11 | 119.8° | 119.7° |
| C06 | C05 | H8 | 120.2° | 120.4° |
| N01 | C02 | N02 | 118.4° | 119.7° |
| C02 | N01 | C06 | 121.3° | 121.5° |
| C02 | N02 | H1 | 109.5° | 120.0° |
| C02 | N02 | H2 | 109.4° | 120.0° |
| N01 | C06 | C11 | 119.6° | 119.7° |
| C06 | C11 | C12 | 117.3° | 120.1° |
| C06 | C11 | C16 | 122.3° | 120.1° |
| F12 | C12 | C11 | 120.0° | 120.1° |
| F12 | C12 | C13 | 119.3° | 120.1° |
| C22 | C23 | C24 | 110.0° | 109.3° |
| C23 | C22 | N21 | 105.5° | 109.5° |
| C23 | C22 | H4 | 110.5° | 109.5° |
| C23 | C22 | H5 | 110.5° | 109.5° |
| C22 | C23 | H6 | 109.3° | 109.5° |
| C22 | C23 | H7 | 109.3° | 109.6° |
| C23 | C24 | F27 | 108.4° | 109.6° |
| C23 | C24 | F28 | 106.8° | 109.5° |
| C23 | C24 | C25 | 113.4° | 109.2° |
| C24 | C23 | H6 | 109.3° | 109.5° |
| C24 | C23 | H7 | 109.3° | 109.5° |
| F27 | C24 | F28 | 110.3° | 109.5° |
| F27 | C24 | C25 | 108.5° | 109.6° |
| C12 | C11 | C16 | 120.4° | 119.7° |
| C11 | C12 | C13 | 120.7° | 119.8° |
| C11 | C16 | C15 | 119.1° | 120.0° |
| C11 | C16 | H13 | 120.4° | 120.0° |
| C12 | C13 | F13 | 118.6° | 120.0° |
| C12 | C13 | C14 | 119.7° | 120.0° |
| C22 | N21 | C17 | 110.7° | 111.0° |
| C22 | N21 | C26 | 108.4° | 111.2° |
| N21 | C22 | H4 | 110.5° | 109.4° |
| N21 | C22 | H5 | 110.5° | 109.5° |
| F28 | C24 | C25 | 109.4° | 109.5° |
| C24 | C25 | C26 | 112.9° | 109.3° |
| C24 | C25 | H16 | 108.6° | 109.5° |
| C24 | C25 | H17 | 108.6° | 109.5° |
| C16 | C15 | C14 | 120.3° | 120.1° |
| C16 | C15 | C17 | 120.5° | 119.9° |
| C15 | C16 | H13 | 120.5° | 120.0° |
| F13 | C13 | C14 | 121.6° | 120.0° |
| C13 | C14 | C15 | 119.8° | 120.3° |
| C13 | C14 | H12 | 120.1° | 119.9° |
| C14 | C15 | C17 | 119.2° | 119.9° |
| C15 | C14 | H12 | 120.1° | 119.8° |
| C15 | C17 | N21 | 106.1° | 109.4° |
| C15 | C17 | H14 | 110.3° | 109.5° |
| C15 | C17 | H15 | 110.3° | 109.5° |
| C17 | N21 | C26 | 113.2° | 111.0° |
| N21 | C17 | H14 | 110.3° | 109.5° |
| N21 | C17 | H15 | 110.3° | 109.5° |
| N21 | C26 | C25 | 105.3° | 109.5° |
| N21 | C26 | H18 | 110.5° | 109.4° |
| N21 | C26 | H19 | 110.5° | 109.5° |
| C26 | C25 | H16 | 108.6° | 109.5° |
| C26 | C25 | H17 | 108.6° | 109.4° |
| C25 | C26 | H18 | 110.5° | 109.5° |
| C25 | C26 | H19 | 110.5° | 109.4° |
| H1 | N02 | H2 | 109.5° | 120.0° |
| H4 | C22 | H5 | 109.4° | 109.4° |
| H6 | C23 | H7 | 109.5° | 109.5° |
| H9 | C07 | H10 | 109.5° | 109.4° |
| H9 | C07 | H11 | 109.5° | 109.5° |
| H10 | C07 | H11 | 109.4° | 109.5° |
| H14 | C17 | H15 | 109.4° | 109.5° |
| H16 | C25 | H17 | 109.4° | 109.6° |
| H18 | C26 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C07 | C04 | C03 | C05 | 179.5° | 180.0° |
| C07 | C04 | C03 | C02 | 179.1° | 180.0° |
| C07 | C04 | C05 | C06 | 179.1° | 180.0° |
| C07 | C04 | C03 | H3 | 0.9° | 0.3° |
| C07 | C04 | C05 | H8 | 0.9° | 0.0° |
| C04 | C07 | H9 | H10 | 120.0° | 119.9° |
| C04 | C07 | H9 | H11 | 120.0° | 120.0° |
| C04 | C07 | H10 | H11 | 120.0° | 120.0° |
| C04 | C03 | C02 | H3 | 180.0° | 179.7° |
| C03 | C04 | C05 | C06 | 0.4° | 0.0° |
| C04 | C03 | C02 | N01 | 0.5° | 0.3° |
| C04 | C03 | C02 | N02 | 179.9° | 179.7° |
| C03 | C04 | C05 | H8 | 179.6° | 179.9° |
| C03 | C04 | C07 | H9 | 89.8° | 90.1° |
| C03 | C04 | C07 | H10 | 150.2° | 150.0° |
| C03 | C04 | C07 | H11 | 30.3° | 30.0° |
| C05 | C04 | C03 | C02 | 0.4° | 0.0° |
| C04 | C05 | C06 | H8 | 180.0° | 180.0° |
| C04 | C05 | C06 | N01 | 0.4° | 0.3° |
| C04 | C05 | C06 | C11 | 178.9° | 179.7° |
| C05 | C04 | C03 | H3 | 179.6° | 179.7° |
| C05 | C04 | C07 | H9 | 89.8° | 90.0° |
| C05 | C04 | C07 | H10 | 30.2° | 29.9° |
| C05 | C04 | C07 | H11 | 150.2° | 150.0° |
| C03 | C02 | N01 | N02 | 179.4° | 180.0° |
| C03 | C02 | N01 | C06 | 1.3° | 0.6° |
| C03 | C02 | N02 | H1 | 179.4° | 0.0° |
| C03 | C02 | N02 | H2 | 59.4° | 180.0° |
| C05 | C06 | N01 | C02 | 1.2° | 0.6° |
| C05 | C06 | N01 | C11 | 178.6° | 179.4° |
| C05 | C06 | C11 | C12 | 122.9° | 175.1° |
| C05 | C06 | C11 | C16 | 56.9° | 4.6° |
| C02 | N01 | C06 | C11 | 179.8° | 180.0° |
| N01 | C02 | N02 | H1 | 0.0° | 180.0° |
| N01 | C02 | N02 | H2 | 120.0° | 0.0° |
| N01 | C02 | C03 | H3 | 179.6° | 180.0° |
| N02 | C02 | N01 | C06 | 179.3° | 179.4° |
| C02 | N02 | H1 | H2 | 120.0° | 180.0° |
| N02 | C02 | C03 | H3 | 0.1° | 0.0° |
| N01 | C06 | C11 | C12 | 55.7° | 5.5° |
| N01 | C06 | C11 | C16 | 124.5° | 174.8° |
| N01 | C06 | C05 | H8 | 179.6° | 179.6° |
| C06 | C11 | C12 | F12 | 0.1° | 0.3° |
| C06 | C11 | C12 | C16 | 179.8° | 179.7° |
| C06 | C11 | C12 | C13 | 179.8° | 179.7° |
| C06 | C11 | C16 | C15 | 179.7° | 179.7° |
| C11 | C06 | C05 | H8 | 1.1° | 0.3° |
| C06 | C11 | C16 | H13 | 0.3° | 0.4° |
| F12 | C12 | C11 | C13 | 180.0° | 180.0° |
| F12 | C12 | C11 | C16 | 179.9° | 180.0° |
| F12 | C12 | C13 | F13 | 0.2° | 0.0° |
| F12 | C12 | C13 | C14 | 180.0° | 180.0° |
| C22 | C23 | C24 | H6 | 120.1° | 119.9° |
| C22 | C23 | C24 | H7 | 120.1° | 120.0° |
| C22 | C23 | C24 | F27 | 166.0° | 177.7° |
| C23 | C22 | N21 | H4 | 119.4° | 120.0° |
| C23 | C22 | N21 | H5 | 119.4° | 120.1° |
| C22 | C23 | C24 | F28 | 75.2° | 62.2° |
| C22 | C23 | C24 | C25 | 45.4° | 57.7° |
| C23 | C22 | N21 | C17 | 159.3° | 174.2° |
| C23 | C22 | N21 | C26 | 76.0° | 61.8° |
| C23 | C22 | H4 | H5 | 121.8° | 120.1° |
| C22 | C23 | H6 | H7 | 119.8° | 120.2° |
| C23 | C24 | F27 | F28 | 116.6° | 120.2° |
| C23 | C24 | F27 | C25 | 123.6° | 119.7° |
| C24 | C23 | C22 | N21 | 59.9° | 59.2° |
| C23 | C24 | F28 | C25 | 123.1° | 119.7° |
| C23 | C24 | C25 | C26 | 43.1° | 57.6° |
| C24 | C23 | C22 | H4 | 179.3° | 179.2° |
| C24 | C23 | C22 | H5 | 59.5° | 60.8° |
| C24 | C23 | H6 | H7 | 119.7° | 120.1° |
| C23 | C24 | C25 | H16 | 163.6° | 177.6° |
| C23 | C24 | C25 | H17 | 77.4° | 62.3° |
| F27 | C24 | F28 | C25 | 119.3° | 120.2° |
| F27 | C24 | C25 | C26 | 163.6° | 177.6° |
| F27 | C24 | C23 | H6 | 73.9° | 62.4° |
| F27 | C24 | C23 | H7 | 45.9° | 57.6° |
| F27 | C24 | C25 | H16 | 75.8° | 62.5° |
| F27 | C24 | C25 | H17 | 43.1° | 57.7° |
| C12 | C11 | C16 | C15 | 0.5° | 0.0° |
| C11 | C12 | C13 | F13 | 179.8° | 180.0° |
| C11 | C12 | C13 | C14 | 0.0° | 0.0° |
| C12 | C11 | C16 | H13 | 179.5° | 179.9° |
| C16 | C11 | C12 | C13 | 0.1° | 0.0° |
| C11 | C16 | C15 | H13 | 180.0° | 179.9° |
| C11 | C16 | C15 | C14 | 0.8° | 0.0° |
| C11 | C16 | C15 | C17 | 179.7° | 180.0° |
| C12 | C13 | F13 | C14 | 179.8° | 180.0° |
| C12 | C13 | C14 | C15 | 0.3° | 0.0° |
| C12 | C13 | C14 | H12 | 179.7° | 180.0° |
| C22 | N21 | C17 | C15 | 121.0° | 170.0° |
| C22 | N21 | C17 | C26 | 121.9° | 124.2° |
| C22 | N21 | C26 | C25 | 71.7° | 61.7° |
| N21 | C22 | H4 | H5 | 121.8° | 119.9° |
| N21 | C22 | C23 | H6 | 180.0° | 179.1° |
| N21 | C22 | C23 | H7 | 60.2° | 60.8° |
| C22 | N21 | C17 | H14 | 119.5° | 70.0° |
| C22 | N21 | C17 | H15 | 1.5° | 50.0° |
| C22 | N21 | C26 | H18 | 168.9° | 58.3° |
| C22 | N21 | C26 | H19 | 47.6° | 178.3° |
| F28 | C24 | C25 | C26 | 76.0° | 62.3° |
| F28 | C24 | C23 | H6 | 44.9° | 57.7° |
| F28 | C24 | C23 | H7 | 164.7° | 177.8° |
| F28 | C24 | C25 | H16 | 44.6° | 57.7° |
| F28 | C24 | C25 | H17 | 163.5° | 177.9° |
| C24 | C25 | C26 | N21 | 53.8° | 59.1° |
| C24 | C25 | C26 | H16 | 120.5° | 120.0° |
| C24 | C25 | C26 | H17 | 120.5° | 119.9° |
| C25 | C24 | C23 | H6 | 165.5° | 177.6° |
| C25 | C24 | C23 | H7 | 74.7° | 62.4° |
| C24 | C25 | H16 | H17 | 118.4° | 120.1° |
| C24 | C25 | C26 | H18 | 173.1° | 60.8° |
| C24 | C25 | C26 | H19 | 65.6° | 179.2° |
| C16 | C15 | C14 | C13 | 0.8° | 0.0° |
| C16 | C15 | C14 | C17 | 179.4° | 180.0° |
| C16 | C15 | C17 | N21 | 136.7° | 90.1° |
| C16 | C15 | C14 | H12 | 179.2° | 180.0° |
| C16 | C15 | C17 | H14 | 103.8° | 29.9° |
| C16 | C15 | C17 | H15 | 17.2° | 150.0° |
| F13 | C13 | C14 | C15 | 179.9° | 180.0° |
| F13 | C13 | C14 | H12 | 0.1° | 0.0° |
| C13 | C14 | C15 | H12 | 180.0° | 180.0° |
| C13 | C14 | C15 | C17 | 179.8° | 180.0° |
| C14 | C15 | C17 | N21 | 42.7° | 90.0° |
| C14 | C15 | C16 | H13 | 179.2° | 179.9° |
| C14 | C15 | C17 | H14 | 76.8° | 150.0° |
| C14 | C15 | C17 | H15 | 162.2° | 30.0° |
| C15 | C17 | N21 | H14 | 119.5° | 120.0° |
| C15 | C17 | N21 | H15 | 119.5° | 120.0° |
| C15 | C17 | N21 | C26 | 117.1° | 65.8° |
| C17 | C15 | C14 | H12 | 0.2° | 0.0° |
| C17 | C15 | C16 | H13 | 0.3° | 0.1° |
| C15 | C17 | H14 | H15 | 121.6° | 120.0° |
| C17 | N21 | C26 | C25 | 165.1° | 174.2° |
| C17 | N21 | C22 | H4 | 39.9° | 54.2° |
| C17 | N21 | C22 | H5 | 81.4° | 65.8° |
| N21 | C17 | H14 | H15 | 121.6° | 120.0° |
| C17 | N21 | C26 | H18 | 45.7° | 65.8° |
| C17 | N21 | C26 | H19 | 75.6° | 54.2° |
| N21 | C26 | C25 | H18 | 119.3° | 120.0° |
| N21 | C26 | C25 | H19 | 119.3° | 120.0° |
| C26 | N21 | C22 | H4 | 164.6° | 178.2° |
| C26 | N21 | C22 | H5 | 43.3° | 58.3° |
| C26 | N21 | C17 | H14 | 2.4° | 54.2° |
| C26 | N21 | C17 | H15 | 123.4° | 174.2° |
| N21 | C26 | C25 | H16 | 174.3° | 179.1° |
| N21 | C26 | C25 | H17 | 66.8° | 60.8° |
| N21 | C26 | H18 | H19 | 121.9° | 120.0° |
| C26 | C25 | H16 | H17 | 118.4° | 120.0° |
| C25 | C26 | H18 | H19 | 122.0° | 120.0° |
| H4 | C22 | C23 | H6 | 60.6° | 60.9° |
| H4 | C22 | C23 | H7 | 59.2° | 59.2° |
| H5 | C22 | C23 | H6 | 60.6° | 59.1° |
| H5 | C22 | C23 | H7 | 179.5° | 179.2° |
| H9 | C07 | H10 | H11 | 120.0° | 120.0° |
| H16 | C25 | C26 | H18 | 66.4° | 59.1° |
| H16 | C25 | C26 | H19 | 55.0° | 60.9° |
| H17 | C25 | C26 | H18 | 52.5° | 179.3° |
| H17 | C25 | C26 | H19 | 173.9° | 59.3° |
