A1B30
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | sing | 1.43Å | 1.41Å | |
| O | C1 | sing | 1.36Å | 1.36Å | |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.51Å | 1.52Å | |
| F | C5 | sing | 1.40Å | 1.31Å | |
| F1 | C5 | sing | 1.40Å | 1.27Å | |
| F2 | C5 | sing | 1.40Å | 1.30Å | |
| C4 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C7 | sing | 1.39Å | 1.41Å | Aromatic |
| C7 | N | sing | 1.40Å | 1.45Å | |
| C8 | N | sing | 1.46Å | 1.46Å | |
| N | C9 | sing | 1.35Å | 1.36Å | |
| O1 | C9 | doub | 1.22Å | 1.22Å | |
| C9 | N1 | sing | 1.35Å | 1.28Å | |
| N1 | C10 | sing | 1.47Å | 1.46Å | |
| C10 | C11 | sing | 1.53Å | 1.48Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| C13 | C14 | sing | 1.51Å | 1.51Å | |
| N2 | C14 | sing | 1.35Å | 1.32Å | |
| C14 | O2 | doub | 1.21Å | 1.22Å | |
| C15 | C13 | sing | 1.53Å | 1.51Å | |
| N1 | C15 | sing | 1.47Å | 1.46Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H | sing | 1.09Å | 1.10Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å | |
| N2 | H17 | sing | 0.97Å | 1.00Å | |
| N2 | H16 | sing | 0.97Å | 1.00Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | O | C1 | 116.4° | 117.0° |
| O | C | H1 | 109.5° | 109.5° |
| O | C | H2 | 109.5° | 109.4° |
| O | C | H3 | 109.4° | 109.5° |
| O | C1 | C2 | 122.3° | 120.1° |
| O | C1 | C7 | 116.5° | 120.1° |
| C1 | C2 | C3 | 120.0° | 120.1° |
| C2 | C1 | C7 | 121.1° | 119.8° |
| C1 | C2 | H4 | 120.0° | 119.9° |
| C2 | C3 | C4 | 120.8° | 120.1° |
| C2 | C3 | H5 | 119.6° | 119.9° |
| C3 | C2 | H4 | 120.0° | 120.0° |
| C3 | C4 | C5 | 119.5° | 119.9° |
| C3 | C4 | C6 | 119.0° | 120.2° |
| C4 | C3 | H5 | 119.6° | 120.0° |
| C4 | C5 | F | 114.0° | 109.5° |
| C4 | C5 | F1 | 113.2° | 109.5° |
| C4 | C5 | F2 | 115.3° | 109.5° |
| C5 | C4 | C6 | 121.4° | 119.9° |
| F | C5 | F1 | 102.9° | 109.5° |
| F | C5 | F2 | 101.8° | 109.4° |
| F1 | C5 | F2 | 108.4° | 109.4° |
| C4 | C6 | C7 | 121.5° | 119.9° |
| C4 | C6 | H6 | 119.3° | 120.1° |
| C6 | C7 | C1 | 117.6° | 119.8° |
| C6 | C7 | N | 120.1° | 120.1° |
| C7 | C6 | H6 | 119.2° | 120.0° |
| C1 | C7 | N | 120.8° | 120.1° |
| C7 | N | C8 | 118.2° | 120.0° |
| C7 | N | C9 | 119.2° | 120.0° |
| C8 | N | C9 | 122.2° | 120.0° |
| N | C8 | H8 | 109.5° | 109.5° |
| N | C8 | H7 | 109.5° | 109.5° |
| N | C8 | H9 | 109.4° | 109.5° |
| N | C9 | O1 | 119.4° | 120.0° |
| N | C9 | N1 | 119.7° | 120.0° |
| O1 | C9 | N1 | 121.0° | 120.0° |
| C9 | N1 | C10 | 106.7° | 120.7° |
| C9 | N1 | C15 | 134.3° | 120.6° |
| N1 | C10 | C11 | 111.3° | 108.8° |
| C10 | N1 | C15 | 117.6° | 118.7° |
| N1 | C10 | H11 | 109.0° | 109.6° |
| N1 | C10 | H10 | 109.0° | 109.6° |
| C10 | C11 | C12 | 109.9° | 109.3° |
| C11 | C10 | H11 | 109.0° | 109.6° |
| C11 | C10 | H10 | 109.0° | 109.6° |
| C10 | C11 | H12 | 109.3° | 109.5° |
| C10 | C11 | H13 | 109.4° | 109.5° |
| C11 | C12 | C13 | 111.6° | 109.5° |
| C11 | C12 | H14 | 109.0° | 109.5° |
| C11 | C12 | H15 | 109.0° | 109.4° |
| C12 | C11 | H12 | 109.4° | 109.5° |
| C12 | C11 | H13 | 109.4° | 109.5° |
| C12 | C13 | C14 | 110.5° | 109.5° |
| C12 | C13 | C15 | 106.1° | 109.3° |
| C12 | C13 | H | 111.4° | 109.5° |
| C13 | C12 | H14 | 108.9° | 109.5° |
| C13 | C12 | H15 | 108.9° | 109.5° |
| C13 | C14 | N2 | 116.3° | 120.0° |
| C13 | C14 | O2 | 120.6° | 120.0° |
| C14 | C13 | C15 | 105.4° | 109.5° |
| C14 | C13 | H | 111.5° | 109.5° |
| N2 | C14 | O2 | 123.1° | 119.9° |
| C14 | N2 | H17 | 120.0° | 120.0° |
| C14 | N2 | H16 | 120.0° | 120.0° |
| C13 | C15 | N1 | 109.6° | 108.8° |
| C15 | C13 | H | 111.6° | 109.5° |
| C13 | C15 | H18 | 109.4° | 109.6° |
| C13 | C15 | H19 | 109.4° | 109.6° |
| N1 | C15 | H18 | 109.4° | 109.6° |
| N1 | C15 | H19 | 109.4° | 109.6° |
| H8 | C8 | H7 | 109.5° | 109.4° |
| H8 | C8 | H9 | 109.5° | 109.5° |
| H7 | C8 | H9 | 109.5° | 109.4° |
| H11 | C10 | H10 | 109.5° | 109.7° |
| H18 | C15 | H19 | 109.5° | 109.7° |
| H17 | N2 | H16 | 120.0° | 120.0° |
| H14 | C12 | H15 | 109.4° | 109.4° |
| H12 | C11 | H13 | 109.5° | 109.5° |
| H1 | C | H2 | 109.4° | 109.5° |
| H1 | C | H3 | 109.4° | 109.5° |
| H2 | C | H3 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | O | C1 | C2 | 47.3° | 0.0° |
| C | O | C1 | C7 | 135.8° | 179.7° |
| O | C | H1 | H2 | 120.0° | 120.0° |
| O | C | H1 | H3 | 120.0° | 120.0° |
| O | C | H2 | H3 | 120.0° | 120.0° |
| O | C1 | C2 | C7 | 176.7° | 179.8° |
| O | C1 | C2 | C3 | 175.7° | 180.0° |
| O | C1 | C7 | C6 | 177.8° | 179.8° |
| O | C1 | C7 | N | 11.7° | 0.2° |
| C1 | O | C | H1 | 180.0° | 180.0° |
| C1 | O | C | H2 | 60.0° | 60.0° |
| C1 | O | C | H3 | 60.0° | 59.9° |
| O | C1 | C2 | H4 | 4.3° | 0.2° |
| C1 | C2 | C3 | H4 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 1.7° | 0.6° |
| C2 | C1 | C7 | C6 | 0.9° | 0.0° |
| C2 | C1 | C7 | N | 165.2° | 180.0° |
| C1 | C2 | C3 | H5 | 178.3° | 179.9° |
| C2 | C3 | C4 | H5 | 180.0° | 179.5° |
| C2 | C3 | C4 | C5 | 175.4° | 179.7° |
| C2 | C3 | C4 | C6 | 0.5° | 0.6° |
| C3 | C2 | C1 | C7 | 1.0° | 0.3° |
| C3 | C4 | C5 | C6 | 175.7° | 179.7° |
| C3 | C4 | C5 | F | 5.3° | 149.7° |
| C3 | C4 | C5 | F1 | 111.8° | 29.7° |
| C3 | C4 | C5 | F2 | 122.6° | 90.3° |
| C3 | C4 | C6 | C7 | 1.5° | 0.3° |
| C3 | C4 | C6 | H6 | 178.5° | 179.8° |
| C4 | C3 | C2 | H4 | 178.3° | 179.7° |
| C4 | C5 | F | F1 | 123.0° | 120.1° |
| C4 | C5 | F | F2 | 124.8° | 120.0° |
| C4 | C5 | F1 | F2 | 129.2° | 120.0° |
| C5 | C4 | C6 | C7 | 177.3° | 180.0° |
| C5 | C4 | C6 | H6 | 2.7° | 0.0° |
| C5 | C4 | C3 | H5 | 4.6° | 0.2° |
| F | C5 | F1 | F2 | 107.3° | 119.9° |
| F | C5 | C4 | C6 | 178.9° | 30.0° |
| F1 | C5 | C4 | C6 | 63.9° | 150.0° |
| F2 | C5 | C4 | C6 | 61.7° | 90.0° |
| C4 | C6 | C7 | H6 | 180.0° | 180.0° |
| C4 | C6 | C7 | C1 | 2.2° | 0.0° |
| C4 | C6 | C7 | N | 164.0° | 180.0° |
| C6 | C4 | C3 | H5 | 179.6° | 179.9° |
| C6 | C7 | C1 | N | 166.1° | 180.0° |
| C6 | C7 | N | C8 | 89.7° | 105.0° |
| C6 | C7 | N | C9 | 84.0° | 75.0° |
| C1 | C7 | N | C8 | 104.5° | 74.9° |
| C1 | C7 | N | C9 | 81.7° | 105.0° |
| C1 | C7 | C6 | H6 | 177.8° | 180.0° |
| C7 | C1 | C2 | H4 | 179.0° | 180.0° |
| C7 | N | C8 | C9 | 173.6° | 180.0° |
| C7 | N | C9 | O1 | 20.0° | 158.4° |
| C7 | N | C9 | N1 | 160.1° | 21.5° |
| N | C7 | C6 | H6 | 16.0° | 0.0° |
| C7 | N | C8 | H8 | 180.0° | 95.1° |
| C7 | N | C8 | H7 | 60.0° | 144.9° |
| C7 | N | C8 | H9 | 60.0° | 24.9° |
| C8 | N | C9 | O1 | 166.4° | 21.6° |
| C8 | N | C9 | N1 | 13.5° | 158.5° |
| N | C8 | H8 | H7 | 120.0° | 120.0° |
| N | C8 | H8 | H9 | 120.0° | 120.1° |
| N | C8 | H7 | H9 | 119.9° | 120.0° |
| N | C9 | O1 | N1 | 179.9° | 179.9° |
| N | C9 | N1 | C10 | 147.0° | 26.0° |
| N | C9 | N1 | C15 | 47.2° | 153.8° |
| C9 | N | C8 | H8 | 6.4° | 84.8° |
| C9 | N | C8 | H7 | 126.4° | 35.1° |
| C9 | N | C8 | H9 | 113.6° | 155.1° |
| O1 | C9 | N1 | C10 | 33.1° | 154.1° |
| O1 | C9 | N1 | C15 | 132.8° | 26.2° |
| C9 | N1 | C10 | C15 | 168.6° | 179.8° |
| C9 | N1 | C10 | C11 | 118.6° | 126.2° |
| C9 | N1 | C15 | C13 | 109.9° | 126.1° |
| C9 | N1 | C10 | H11 | 121.1° | 114.1° |
| C9 | N1 | C10 | H10 | 1.7° | 6.4° |
| C9 | N1 | C15 | H18 | 130.1° | 6.4° |
| C9 | N1 | C15 | H19 | 10.1° | 114.1° |
| N1 | C10 | C11 | H11 | 120.3° | 119.8° |
| N1 | C10 | C11 | H10 | 120.3° | 119.8° |
| N1 | C10 | C11 | C12 | 49.3° | 54.6° |
| C10 | N1 | C15 | C13 | 54.8° | 53.6° |
| N1 | C10 | H11 | H10 | 119.1° | 120.3° |
| C10 | N1 | C15 | H18 | 65.2° | 173.4° |
| C10 | N1 | C15 | H19 | 174.8° | 66.2° |
| N1 | C10 | C11 | H12 | 169.4° | 174.6° |
| N1 | C10 | C11 | H13 | 70.7° | 65.3° |
| C10 | C11 | C12 | H12 | 120.0° | 119.9° |
| C10 | C11 | C12 | H13 | 120.1° | 120.0° |
| C10 | C11 | C12 | C13 | 59.0° | 61.4° |
| C11 | C10 | N1 | C15 | 50.0° | 53.6° |
| C11 | C10 | H11 | H10 | 119.2° | 120.4° |
| C10 | C11 | C12 | H14 | 61.3° | 178.6° |
| C10 | C11 | C12 | H15 | 179.3° | 58.7° |
| C10 | C11 | H12 | H13 | 119.8° | 120.1° |
| C11 | C12 | C13 | H14 | 120.3° | 120.0° |
| C11 | C12 | C13 | H15 | 120.3° | 120.0° |
| C11 | C12 | C13 | C14 | 176.3° | 178.7° |
| C11 | C12 | C13 | C15 | 62.5° | 61.4° |
| C12 | C11 | C10 | H11 | 71.0° | 65.1° |
| C12 | C11 | C10 | H10 | 169.6° | 174.4° |
| C11 | C12 | C13 | H | 59.1° | 58.6° |
| C11 | C12 | H14 | H15 | 119.0° | 119.9° |
| C12 | C11 | H12 | H13 | 119.8° | 120.1° |
| C12 | C13 | C14 | C15 | 114.2° | 119.8° |
| C12 | C13 | C14 | H | 124.5° | 120.1° |
| C12 | C13 | C14 | N2 | 140.3° | 179.9° |
| C12 | C13 | C14 | O2 | 41.9° | 0.1° |
| C12 | C13 | C15 | H | 121.5° | 120.0° |
| C12 | C13 | C15 | N1 | 57.8° | 54.7° |
| C12 | C13 | C15 | H18 | 62.3° | 174.4° |
| C12 | C13 | C15 | H19 | 177.8° | 65.1° |
| C13 | C12 | H14 | H15 | 119.0° | 120.0° |
| C13 | C12 | C11 | H12 | 179.0° | 178.7° |
| C13 | C12 | C11 | H13 | 61.1° | 58.6° |
| C13 | C14 | N2 | O2 | 177.7° | 179.9° |
| C14 | C13 | C15 | H | 121.2° | 120.1° |
| C14 | C13 | C15 | N1 | 175.0° | 174.6° |
| C14 | C13 | C15 | H18 | 55.0° | 65.6° |
| C14 | C13 | C15 | H19 | 65.0° | 54.8° |
| C13 | C14 | N2 | H17 | 177.7° | 0.1° |
| C13 | C14 | N2 | H16 | 2.3° | 180.0° |
| C14 | C13 | C12 | H14 | 56.0° | 58.7° |
| C14 | C13 | C12 | H15 | 63.4° | 61.3° |
| N2 | C14 | C13 | C15 | 105.4° | 60.1° |
| N2 | C14 | C13 | H | 15.8° | 60.0° |
| C14 | N2 | H17 | H16 | 180.0° | 180.0° |
| O2 | C14 | C13 | C15 | 72.4° | 120.0° |
| O2 | C14 | C13 | H | 166.4° | 119.9° |
| O2 | C14 | N2 | H17 | 0.0° | 180.0° |
| O2 | C14 | N2 | H16 | 180.0° | 0.0° |
| C13 | C15 | N1 | H18 | 120.0° | 119.8° |
| C13 | C15 | N1 | H19 | 120.0° | 119.8° |
| C13 | C15 | H18 | H19 | 119.9° | 120.3° |
| C15 | C13 | C12 | H14 | 57.8° | 178.6° |
| C15 | C13 | C12 | H15 | 177.1° | 58.6° |
| C15 | N1 | C10 | H11 | 70.3° | 66.2° |
| C15 | N1 | C10 | H10 | 170.3° | 173.4° |
| N1 | C15 | C13 | H | 63.8° | 65.3° |
| N1 | C15 | H18 | H19 | 119.9° | 120.4° |
| H8 | C8 | H7 | H9 | 120.0° | 120.0° |
| H11 | C10 | C11 | H12 | 49.1° | 54.8° |
| H11 | C10 | C11 | H13 | 169.0° | 174.9° |
| H10 | C10 | C11 | H12 | 70.4° | 65.6° |
| H10 | C10 | C11 | H13 | 49.5° | 54.4° |
| H | C13 | C15 | H18 | 176.2° | 54.4° |
| H | C13 | C15 | H19 | 56.2° | 174.9° |
| H | C13 | C12 | H14 | 179.5° | 61.4° |
| H | C13 | C12 | H15 | 61.2° | 178.6° |
| H14 | C12 | C11 | H12 | 58.7° | 58.7° |
| H14 | C12 | C11 | H13 | 178.6° | 61.4° |
| H15 | C12 | C11 | H12 | 60.7° | 61.3° |
| H15 | C12 | C11 | H13 | 59.3° | 178.6° |
| H1 | C | H2 | H3 | 120.0° | 120.0° |
| H5 | C3 | C2 | H4 | 1.7° | 0.2° |
