A1B31
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 | sing | 1.39Å | 1.37Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.37Å | Aromatic |
| BR | C3 | sing | 1.89Å | 1.89Å | |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.51Å | 1.51Å | |
| C5 | C6 | sing | 1.51Å | 1.51Å | |
| O1 | C6 | doub | 1.21Å | 1.22Å | |
| C6 | N | sing | 1.35Å | 1.34Å | |
| N | C7 | sing | 1.47Å | 1.47Å | |
| C7 | C8 | sing | 1.53Å | 1.52Å | |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C10 | C11 | sing | 1.51Å | 1.52Å | |
| N1 | C11 | sing | 1.35Å | 1.33Å | |
| C11 | O2 | doub | 1.21Å | 1.23Å | |
| C12 | C10 | sing | 1.53Å | 1.53Å | |
| N | C12 | sing | 1.47Å | 1.46Å | |
| C13 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
| C1 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| O3 | C14 | sing | 1.36Å | 1.37Å | |
| C15 | O3 | sing | 1.43Å | 1.43Å | |
| N1 | H14 | sing | 0.97Å | 1.00Å | |
| N1 | H13 | sing | 0.97Å | 1.00Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.08Å | 1.08Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å | |
| C15 | H20 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | O | C1 | 116.0° | 117.0° |
| O | C | H2 | 109.5° | 109.5° |
| O | C | H3 | 109.5° | 109.5° |
| O | C | H1 | 109.5° | 109.5° |
| O | C1 | C2 | 123.5° | 120.1° |
| O | C1 | C14 | 116.3° | 120.1° |
| C1 | C2 | C3 | 119.4° | 120.0° |
| C2 | C1 | C14 | 120.0° | 119.8° |
| C1 | C2 | H4 | 120.3° | 120.0° |
| C2 | C3 | BR | 116.5° | 120.0° |
| C2 | C3 | C4 | 122.6° | 120.1° |
| C3 | C2 | H4 | 120.3° | 120.0° |
| BR | C3 | C4 | 121.0° | 119.9° |
| C3 | C4 | C5 | 123.1° | 119.9° |
| C3 | C4 | C13 | 117.3° | 120.2° |
| C4 | C5 | C6 | 110.6° | 109.5° |
| C5 | C4 | C13 | 119.6° | 119.9° |
| C4 | C5 | H5 | 109.2° | 109.5° |
| C4 | C5 | H6 | 109.2° | 109.5° |
| C5 | C6 | O1 | 121.6° | 120.0° |
| C5 | C6 | N | 115.9° | 120.0° |
| C6 | C5 | H5 | 109.2° | 109.4° |
| C6 | C5 | H6 | 109.2° | 109.5° |
| O1 | C6 | N | 122.4° | 120.0° |
| C6 | N | C7 | 121.3° | 120.7° |
| C6 | N | C12 | 125.0° | 120.6° |
| N | C7 | C8 | 111.9° | 108.8° |
| C7 | N | C12 | 113.6° | 118.7° |
| N | C7 | H7 | 108.8° | 109.6° |
| N | C7 | H8 | 108.9° | 109.7° |
| C7 | C8 | C9 | 111.1° | 109.3° |
| C8 | C7 | H7 | 108.9° | 109.6° |
| C8 | C7 | H8 | 108.8° | 109.6° |
| C7 | C8 | H9 | 109.0° | 109.5° |
| C7 | C8 | H10 | 109.1° | 109.5° |
| C8 | C9 | C10 | 110.3° | 109.6° |
| C9 | C8 | H9 | 109.0° | 109.5° |
| C9 | C8 | H10 | 109.0° | 109.4° |
| C8 | C9 | H11 | 109.3° | 109.4° |
| C8 | C9 | H12 | 109.3° | 109.5° |
| C9 | C10 | C11 | 111.1° | 109.5° |
| C9 | C10 | C12 | 108.6° | 109.3° |
| C9 | C10 | H | 108.1° | 109.4° |
| C10 | C9 | H11 | 109.3° | 109.4° |
| C10 | C9 | H12 | 109.3° | 109.5° |
| C10 | C11 | N1 | 116.0° | 120.0° |
| C10 | C11 | O2 | 121.1° | 120.0° |
| C11 | C10 | C12 | 112.7° | 109.5° |
| C11 | C10 | H | 108.2° | 109.5° |
| N1 | C11 | O2 | 122.9° | 120.0° |
| C11 | N1 | H14 | 120.0° | 120.0° |
| C11 | N1 | H13 | 120.0° | 120.1° |
| C10 | C12 | N | 110.2° | 108.8° |
| C12 | C10 | H | 108.1° | 109.6° |
| C10 | C12 | H15 | 109.3° | 109.6° |
| C10 | C12 | H16 | 109.3° | 109.6° |
| N | C12 | H15 | 109.3° | 109.6° |
| N | C12 | H16 | 109.3° | 109.7° |
| C4 | C13 | C14 | 121.2° | 120.0° |
| C4 | C13 | H17 | 119.4° | 120.1° |
| C13 | C14 | C1 | 119.6° | 119.9° |
| C13 | C14 | O3 | 124.8° | 120.1° |
| C14 | C13 | H17 | 119.4° | 120.0° |
| C1 | C14 | O3 | 115.6° | 120.0° |
| C14 | O3 | C15 | 117.2° | 117.0° |
| O3 | C15 | H19 | 109.5° | 109.5° |
| O3 | C15 | H18 | 109.4° | 109.4° |
| O3 | C15 | H20 | 109.5° | 109.5° |
| H14 | N1 | H13 | 120.0° | 119.9° |
| H5 | C5 | H6 | 109.5° | 109.5° |
| H7 | C7 | H8 | 109.5° | 109.6° |
| H9 | C8 | H10 | 109.5° | 109.5° |
| H19 | C15 | H18 | 109.5° | 109.5° |
| H19 | C15 | H20 | 109.5° | 109.5° |
| H18 | C15 | H20 | 109.5° | 109.4° |
| H11 | C9 | H12 | 109.4° | 109.4° |
| H15 | C12 | H16 | 109.5° | 109.5° |
| H2 | C | H3 | 109.5° | 109.5° |
| H2 | C | H1 | 109.5° | 109.5° |
| H3 | C | H1 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | O | C1 | C2 | 26.3° | 0.0° |
| C | O | C1 | C14 | 148.2° | 179.7° |
| O | C | H2 | H3 | 120.0° | 120.0° |
| O | C | H2 | H1 | 120.0° | 120.0° |
| O | C | H3 | H1 | 120.0° | 120.0° |
| O | C1 | C2 | C14 | 174.3° | 179.7° |
| O | C1 | C2 | C3 | 173.1° | 180.0° |
| O | C1 | C14 | C13 | 173.8° | 180.0° |
| O | C1 | C14 | O3 | 5.1° | 0.0° |
| O | C1 | C2 | H4 | 6.9° | 0.0° |
| C1 | O | C | H2 | 180.0° | 60.0° |
| C1 | O | C | H3 | 60.0° | 60.0° |
| C1 | O | C | H1 | 60.0° | 180.0° |
| C1 | C2 | C3 | H4 | 180.0° | 180.0° |
| C1 | C2 | C3 | BR | 179.4° | 180.0° |
| C1 | C2 | C3 | C4 | 0.7° | 0.0° |
| C2 | C1 | C14 | C13 | 0.9° | 0.3° |
| C2 | C1 | C14 | O3 | 179.8° | 179.8° |
| C2 | C3 | BR | C4 | 179.9° | 180.0° |
| C2 | C3 | C4 | C5 | 177.5° | 180.0° |
| C2 | C3 | C4 | C13 | 0.0° | 0.3° |
| C3 | C2 | C1 | C14 | 1.2° | 0.3° |
| BR | C3 | C4 | C5 | 2.3° | 0.0° |
| BR | C3 | C4 | C13 | 179.9° | 179.7° |
| BR | C3 | C2 | H4 | 0.6° | 0.0° |
| C3 | C4 | C5 | C13 | 177.5° | 179.7° |
| C3 | C4 | C5 | C6 | 97.8° | 80.3° |
| C3 | C4 | C13 | C14 | 0.3° | 0.3° |
| C3 | C4 | C5 | H5 | 142.0° | 39.7° |
| C3 | C4 | C5 | H6 | 22.3° | 159.7° |
| C3 | C4 | C13 | H17 | 179.8° | 179.7° |
| C4 | C3 | C2 | H4 | 179.2° | 180.0° |
| C4 | C5 | C6 | H5 | 120.2° | 120.0° |
| C4 | C5 | C6 | H6 | 120.2° | 120.0° |
| C4 | C5 | C6 | O1 | 14.8° | 0.1° |
| C4 | C5 | C6 | N | 162.4° | 180.0° |
| C5 | C4 | C13 | C14 | 177.9° | 180.0° |
| C4 | C5 | H5 | H6 | 119.5° | 120.1° |
| C5 | C4 | C13 | H17 | 2.1° | 0.0° |
| C5 | C6 | O1 | N | 177.1° | 179.9° |
| C5 | C6 | N | C7 | 1.5° | 0.0° |
| C5 | C6 | N | C12 | 178.0° | 179.9° |
| C6 | C5 | C4 | C13 | 79.6° | 100.1° |
| C6 | C5 | H5 | H6 | 119.5° | 120.0° |
| O1 | C6 | N | C7 | 175.7° | 179.9° |
| O1 | C6 | N | C12 | 0.8° | 0.0° |
| O1 | C6 | C5 | H5 | 135.0° | 120.1° |
| O1 | C6 | C5 | H6 | 105.4° | 120.0° |
| C6 | N | C7 | C12 | 176.8° | 179.9° |
| C6 | N | C7 | C8 | 129.2° | 126.4° |
| C6 | N | C12 | C10 | 125.3° | 126.3° |
| N | C6 | C5 | H5 | 42.3° | 60.0° |
| N | C6 | C5 | H6 | 77.4° | 60.0° |
| C6 | N | C7 | H7 | 110.4° | 6.6° |
| C6 | N | C7 | H8 | 8.9° | 113.7° |
| C6 | N | C12 | H15 | 114.6° | 113.8° |
| C6 | N | C12 | H16 | 5.2° | 6.4° |
| N | C7 | C8 | H7 | 120.3° | 119.8° |
| N | C7 | C8 | H8 | 120.4° | 120.0° |
| N | C7 | C8 | C9 | 51.7° | 54.6° |
| C7 | N | C12 | C10 | 58.0° | 53.6° |
| N | C7 | H7 | H8 | 118.9° | 120.4° |
| N | C7 | C8 | H9 | 171.9° | 174.6° |
| N | C7 | C8 | H10 | 68.6° | 65.3° |
| C7 | N | C12 | H15 | 62.1° | 66.2° |
| C7 | N | C12 | H16 | 178.1° | 173.5° |
| C7 | C8 | C9 | H9 | 120.2° | 120.0° |
| C7 | C8 | C9 | H10 | 120.3° | 119.9° |
| C7 | C8 | C9 | C10 | 54.9° | 61.3° |
| C8 | C7 | N | C12 | 54.0° | 53.6° |
| C8 | C7 | H7 | H8 | 118.9° | 120.3° |
| C7 | C8 | H9 | H10 | 119.3° | 120.1° |
| C7 | C8 | C9 | H11 | 65.3° | 58.7° |
| C7 | C8 | C9 | H12 | 175.0° | 178.6° |
| C8 | C9 | C10 | H11 | 120.1° | 120.0° |
| C8 | C9 | C10 | H12 | 120.1° | 120.1° |
| C8 | C9 | C10 | C11 | 177.2° | 178.7° |
| C8 | C9 | C10 | C12 | 58.3° | 61.3° |
| C9 | C8 | C7 | H7 | 68.7° | 174.4° |
| C9 | C8 | C7 | H8 | 172.0° | 65.3° |
| C9 | C8 | H9 | H10 | 119.2° | 120.0° |
| C8 | C9 | C10 | H | 58.7° | 58.6° |
| C8 | C9 | H11 | H12 | 119.6° | 120.0° |
| C9 | C10 | C11 | C12 | 122.2° | 119.8° |
| C9 | C10 | C11 | H | 118.4° | 120.0° |
| C9 | C10 | C11 | N1 | 105.2° | 180.0° |
| C9 | C10 | C11 | O2 | 74.9° | 0.0° |
| C9 | C10 | C12 | H | 117.0° | 119.9° |
| C9 | C10 | C12 | N | 59.3° | 54.6° |
| C10 | C9 | C8 | H9 | 175.1° | 178.7° |
| C10 | C9 | C8 | H10 | 65.4° | 58.6° |
| C10 | C9 | H11 | H12 | 119.6° | 119.9° |
| C9 | C10 | C12 | H15 | 60.8° | 65.2° |
| C9 | C10 | C12 | H16 | 179.4° | 174.6° |
| C10 | C11 | N1 | O2 | 179.9° | 180.0° |
| C11 | C10 | C12 | H | 119.5° | 120.2° |
| C11 | C10 | C12 | N | 177.2° | 174.6° |
| C10 | C11 | N1 | H14 | 179.9° | 0.0° |
| C10 | C11 | N1 | H13 | 0.1° | 179.7° |
| C11 | C10 | C9 | H11 | 62.6° | 61.3° |
| C11 | C10 | C9 | H12 | 57.1° | 58.6° |
| C11 | C10 | C12 | H15 | 62.7° | 54.8° |
| C11 | C10 | C12 | H16 | 57.1° | 65.5° |
| N1 | C11 | C10 | C12 | 132.7° | 60.1° |
| C11 | N1 | H14 | H13 | 180.0° | 179.7° |
| N1 | C11 | C10 | H | 13.3° | 60.0° |
| O2 | C11 | C10 | C12 | 47.2° | 119.9° |
| O2 | C11 | N1 | H14 | 0.0° | 180.0° |
| O2 | C11 | N1 | H13 | 180.0° | 0.3° |
| O2 | C11 | C10 | H | 166.6° | 120.0° |
| C10 | C12 | N | H15 | 120.1° | 119.8° |
| C10 | C12 | N | H16 | 120.1° | 119.9° |
| C12 | C10 | C9 | H11 | 61.8° | 58.6° |
| C12 | C10 | C9 | H12 | 178.4° | 178.6° |
| C10 | C12 | H15 | H16 | 119.7° | 120.3° |
| C12 | N | C7 | H7 | 66.4° | 173.4° |
| C12 | N | C7 | H8 | 174.3° | 66.3° |
| N | C12 | C10 | H | 57.7° | 65.3° |
| N | C12 | H15 | H16 | 119.7° | 120.4° |
| C4 | C13 | C14 | H17 | 180.0° | 180.0° |
| C4 | C13 | C14 | C1 | 0.2° | 0.0° |
| C4 | C13 | C14 | O3 | 178.9° | 180.0° |
| C13 | C4 | C5 | H5 | 40.5° | 140.0° |
| C13 | C4 | C5 | H6 | 160.2° | 19.9° |
| C13 | C14 | C1 | O3 | 178.9° | 180.0° |
| C13 | C14 | O3 | C15 | 16.5° | 0.0° |
| C1 | C14 | O3 | C15 | 162.3° | 180.0° |
| C1 | C14 | C13 | H17 | 179.8° | 180.0° |
| C14 | C1 | C2 | H4 | 178.8° | 179.7° |
| O3 | C14 | C13 | H17 | 1.0° | 0.0° |
| C14 | O3 | C15 | H19 | 180.0° | 180.0° |
| C14 | O3 | C15 | H18 | 60.0° | 60.0° |
| C14 | O3 | C15 | H20 | 60.0° | 59.9° |
| O3 | C15 | H19 | H18 | 120.0° | 120.0° |
| O3 | C15 | H19 | H20 | 120.0° | 120.0° |
| O3 | C15 | H18 | H20 | 120.0° | 119.9° |
| H7 | C7 | C8 | H9 | 51.5° | 65.6° |
| H7 | C7 | C8 | H10 | 171.0° | 54.5° |
| H8 | C7 | C8 | H9 | 67.7° | 54.6° |
| H8 | C7 | C8 | H10 | 51.8° | 174.8° |
| H9 | C8 | C9 | H11 | 55.0° | 61.3° |
| H9 | C8 | C9 | H12 | 64.8° | 58.6° |
| H10 | C8 | C9 | H11 | 174.5° | 178.6° |
| H10 | C8 | C9 | H12 | 54.7° | 61.5° |
| H | C10 | C9 | H11 | 178.8° | 178.6° |
| H | C10 | C9 | H12 | 61.4° | 61.5° |
| H | C10 | C12 | H15 | 177.8° | 174.9° |
| H | C10 | C12 | H16 | 62.4° | 54.7° |
| H19 | C15 | H18 | H20 | 120.0° | 120.1° |
| H2 | C | H3 | H1 | 120.0° | 120.0° |
