A1BRR
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 | 1.43Å | 1.41Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.37Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.51Å | 1.51Å | |
| C8 | C9 | sing | 1.51Å | 1.52Å | |
| O1 | C9 | doub | 1.21Å | 1.22Å | |
| C9 | N | sing | 1.35Å | 1.35Å | |
| N | C10 | sing | 1.47Å | 1.47Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C12 | C13 | sing | 1.53Å | 1.54Å | |
| C13 | C14 | sing | 1.51Å | 1.52Å | |
| N1 | C14 | sing | 1.35Å | 1.32Å | |
| C14 | O2 | doub | 1.21Å | 1.23Å | |
| C15 | C13 | sing | 1.53Å | 1.53Å | |
| N | C15 | sing | 1.47Å | 1.47Å | |
| N1 | H19 | sing | 0.97Å | 1.00Å | |
| N1 | H18 | sing | 0.97Å | 1.00Å | |
| C4 | H7 | sing | 1.08Å | 1.08Å | |
| C5 | H8 | sing | 1.08Å | 1.08Å | |
| C6 | H9 | sing | 1.08Å | 1.08Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H | sing | 1.09Å | 1.10Å | |
| C15 | H20 | sing | 1.09Å | 1.10Å | |
| C15 | H21 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | O | C1 | 111.5° | 114.0° |
| O | C | H1 | 109.5° | 109.5° |
| O | C | H3 | 109.5° | 109.5° |
| O | C | H2 | 109.5° | 109.4° |
| O | C1 | C2 | 110.2° | 109.5° |
| O | C1 | H4 | 109.3° | 109.5° |
| O | C1 | H5 | 109.3° | 109.5° |
| C1 | C2 | C3 | 119.1° | 120.0° |
| C1 | C2 | C7 | 121.7° | 120.0° |
| C2 | C1 | H4 | 109.3° | 109.5° |
| C2 | C1 | H5 | 109.3° | 109.4° |
| C2 | C3 | C4 | 120.9° | 120.0° |
| C3 | C2 | C7 | 119.1° | 120.0° |
| C2 | C3 | H6 | 119.6° | 120.0° |
| C3 | C4 | C5 | 120.1° | 120.0° |
| C3 | C4 | H7 | 120.0° | 120.0° |
| C4 | C3 | H6 | 119.6° | 120.0° |
| C4 | C5 | C6 | 120.0° | 120.0° |
| C5 | C4 | H7 | 120.0° | 120.0° |
| C4 | C5 | H8 | 120.0° | 120.0° |
| C5 | C6 | C7 | 120.9° | 120.0° |
| C6 | C5 | H8 | 120.0° | 120.1° |
| C5 | C6 | H9 | 119.5° | 119.9° |
| C6 | C7 | C2 | 119.1° | 120.0° |
| C6 | C7 | C8 | 118.8° | 120.0° |
| C7 | C6 | H9 | 119.5° | 120.1° |
| C2 | C7 | C8 | 122.0° | 120.0° |
| C7 | C8 | C9 | 112.8° | 109.4° |
| C7 | C8 | H10 | 108.6° | 109.5° |
| C7 | C8 | H11 | 108.6° | 109.5° |
| C8 | C9 | O1 | 121.4° | 120.1° |
| C8 | C9 | N | 116.5° | 120.0° |
| C9 | C8 | H10 | 108.6° | 109.4° |
| C9 | C8 | H11 | 108.6° | 109.5° |
| O1 | C9 | N | 122.1° | 120.0° |
| C9 | N | C10 | 124.6° | 120.6° |
| C9 | N | C15 | 121.4° | 120.6° |
| N | C10 | C11 | 110.8° | 108.8° |
| C10 | N | C15 | 114.0° | 118.8° |
| N | C10 | H13 | 109.2° | 109.7° |
| N | C10 | H12 | 109.1° | 109.7° |
| C10 | C11 | C12 | 110.4° | 109.3° |
| C11 | C10 | H13 | 109.2° | 109.6° |
| C11 | C10 | H12 | 109.2° | 109.5° |
| C10 | C11 | H14 | 109.2° | 109.5° |
| C10 | C11 | H15 | 109.2° | 109.5° |
| C11 | C12 | C13 | 111.1° | 109.5° |
| C11 | C12 | H16 | 109.0° | 109.5° |
| C11 | C12 | H17 | 109.1° | 109.4° |
| C12 | C11 | H14 | 109.3° | 109.5° |
| C12 | C11 | H15 | 109.2° | 109.5° |
| C12 | C13 | C14 | 110.8° | 109.5° |
| C12 | C13 | C15 | 109.7° | 109.3° |
| C12 | C13 | H | 108.2° | 109.5° |
| C13 | C12 | H16 | 109.1° | 109.4° |
| C13 | C12 | H17 | 109.1° | 109.4° |
| C13 | C14 | N1 | 116.0° | 120.0° |
| C13 | C14 | O2 | 120.9° | 120.0° |
| C14 | C13 | C15 | 111.4° | 109.5° |
| C14 | C13 | H | 108.4° | 109.5° |
| N1 | C14 | O2 | 123.1° | 120.0° |
| C14 | N1 | H19 | 120.0° | 120.0° |
| C14 | N1 | H18 | 120.0° | 120.0° |
| C13 | C15 | N | 110.5° | 108.8° |
| C15 | C13 | H | 108.2° | 109.5° |
| C13 | C15 | H20 | 109.2° | 109.6° |
| C13 | C15 | H21 | 109.2° | 109.6° |
| N | C15 | H20 | 109.2° | 109.6° |
| N | C15 | H21 | 109.2° | 109.7° |
| H19 | N1 | H18 | 120.0° | 120.0° |
| H10 | C8 | H11 | 109.5° | 109.5° |
| H13 | C10 | H12 | 109.4° | 109.6° |
| H20 | C15 | H21 | 109.5° | 109.6° |
| H16 | C12 | H17 | 109.5° | 109.5° |
| H14 | C11 | H15 | 109.5° | 109.5° |
| H4 | C1 | H5 | 109.5° | 109.5° |
| H1 | C | H3 | 109.5° | 109.5° |
| H1 | C | H2 | 109.4° | 109.5° |
| H3 | C | H2 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | O | C1 | C2 | 172.1° | 180.0° |
| C | O | C1 | H4 | 52.0° | 60.0° |
| C | O | C1 | H5 | 67.8° | 60.0° |
| O | C | H1 | H3 | 120.0° | 120.1° |
| O | C | H1 | H2 | 120.0° | 120.0° |
| O | C | H3 | H2 | 120.0° | 119.9° |
| O | C1 | C2 | H4 | 120.1° | 120.0° |
| O | C1 | C2 | H5 | 120.1° | 120.0° |
| O | C1 | C2 | C3 | 28.1° | 0.1° |
| O | C1 | C2 | C7 | 153.6° | 179.5° |
| O | C1 | H4 | H5 | 119.7° | 120.0° |
| C1 | O | C | H1 | 180.0° | 60.0° |
| C1 | O | C | H3 | 60.0° | 60.0° |
| C1 | O | C | H2 | 60.0° | 180.0° |
| C1 | C2 | C3 | C7 | 178.3° | 179.6° |
| C1 | C2 | C3 | C4 | 177.8° | 180.0° |
| C1 | C2 | C7 | C6 | 178.6° | 179.7° |
| C1 | C2 | C7 | C8 | 2.5° | 0.2° |
| C1 | C2 | C3 | H6 | 2.3° | 0.5° |
| C2 | C1 | H4 | H5 | 119.7° | 120.0° |
| C2 | C3 | C4 | H6 | 180.0° | 179.5° |
| C2 | C3 | C4 | C5 | 0.7° | 0.6° |
| C3 | C2 | C7 | C6 | 0.3° | 0.2° |
| C3 | C2 | C7 | C8 | 175.8° | 179.7° |
| C2 | C3 | C4 | H7 | 179.4° | 179.8° |
| C3 | C2 | C1 | H4 | 91.9° | 120.0° |
| C3 | C2 | C1 | H5 | 148.3° | 120.0° |
| C3 | C4 | C5 | H7 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 0.1° | 0.3° |
| C4 | C3 | C2 | C7 | 0.6° | 0.5° |
| C3 | C4 | C5 | H8 | 179.9° | 179.7° |
| C4 | C5 | C6 | H8 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 1.0° | 0.0° |
| C4 | C5 | C6 | H9 | 179.0° | 180.0° |
| C5 | C4 | C3 | H6 | 179.3° | 179.9° |
| C5 | C6 | C7 | H9 | 180.0° | 180.0° |
| C5 | C6 | C7 | C2 | 1.1° | 0.1° |
| C5 | C6 | C7 | C8 | 175.2° | 180.0° |
| C6 | C5 | C4 | H7 | 179.9° | 180.0° |
| C6 | C7 | C2 | C8 | 176.1° | 179.9° |
| C6 | C7 | C8 | C9 | 97.2° | 95.0° |
| C7 | C6 | C5 | H8 | 179.0° | 179.9° |
| C6 | C7 | C8 | H10 | 23.3° | 24.9° |
| C6 | C7 | C8 | H11 | 142.3° | 145.0° |
| C2 | C7 | C8 | C9 | 86.7° | 85.1° |
| C2 | C7 | C6 | H9 | 178.9° | 179.9° |
| C2 | C7 | C8 | H10 | 152.8° | 155.0° |
| C2 | C7 | C8 | H11 | 33.8° | 34.9° |
| C7 | C2 | C3 | H6 | 179.4° | 180.0° |
| C7 | C2 | C1 | H4 | 86.3° | 60.5° |
| C7 | C2 | C1 | H5 | 33.4° | 59.5° |
| C7 | C8 | C9 | H10 | 120.5° | 120.0° |
| C7 | C8 | C9 | H11 | 120.5° | 120.0° |
| C7 | C8 | C9 | O1 | 1.5° | 0.1° |
| C7 | C8 | C9 | N | 180.0° | 180.0° |
| C8 | C7 | C6 | H9 | 4.9° | 0.0° |
| C7 | C8 | H10 | H11 | 118.5° | 120.1° |
| C8 | C9 | O1 | N | 178.5° | 180.0° |
| C8 | C9 | N | C10 | 2.6° | 0.0° |
| C8 | C9 | N | C15 | 177.1° | 180.0° |
| C9 | C8 | H10 | H11 | 118.4° | 120.0° |
| O1 | C9 | N | C10 | 178.8° | 180.0° |
| O1 | C9 | N | C15 | 1.5° | 0.1° |
| O1 | C9 | C8 | H10 | 119.0° | 120.0° |
| O1 | C9 | C8 | H11 | 122.0° | 120.0° |
| C9 | N | C10 | C15 | 179.7° | 180.0° |
| C9 | N | C10 | C11 | 123.0° | 126.4° |
| C9 | N | C15 | C13 | 122.6° | 126.4° |
| N | C9 | C8 | H10 | 59.5° | 60.0° |
| N | C9 | C8 | H11 | 59.5° | 60.0° |
| C9 | N | C10 | H13 | 116.8° | 6.6° |
| C9 | N | C10 | H12 | 2.8° | 113.8° |
| C9 | N | C15 | H20 | 117.2° | 113.8° |
| C9 | N | C15 | H21 | 2.5° | 6.6° |
| N | C10 | C11 | H13 | 120.2° | 119.9° |
| N | C10 | C11 | H12 | 120.2° | 119.9° |
| N | C10 | C11 | C12 | 54.8° | 54.6° |
| C10 | N | C15 | C13 | 57.6° | 53.6° |
| N | C10 | H13 | H12 | 119.4° | 120.5° |
| C10 | N | C15 | H20 | 62.5° | 66.2° |
| C10 | N | C15 | H21 | 177.8° | 173.4° |
| N | C10 | C11 | H14 | 174.9° | 174.6° |
| N | C10 | C11 | H15 | 65.3° | 65.3° |
| C10 | C11 | C12 | H14 | 120.1° | 119.9° |
| C10 | C11 | C12 | H15 | 120.1° | 120.0° |
| C10 | C11 | C12 | C13 | 55.1° | 61.4° |
| C11 | C10 | N | C15 | 57.3° | 53.6° |
| C11 | C10 | H13 | H12 | 119.4° | 120.2° |
| C10 | C11 | C12 | H16 | 65.2° | 178.6° |
| C10 | C11 | C12 | H17 | 175.4° | 58.6° |
| C10 | C11 | H14 | H15 | 119.6° | 120.1° |
| C11 | C12 | C13 | H16 | 120.2° | 120.0° |
| C11 | C12 | C13 | H17 | 120.3° | 119.9° |
| C11 | C12 | C13 | C14 | 178.5° | 178.7° |
| C11 | C12 | C13 | C15 | 55.1° | 61.4° |
| C12 | C11 | C10 | H13 | 65.5° | 174.5° |
| C12 | C11 | C10 | H12 | 175.0° | 65.3° |
| C11 | C12 | C13 | H | 62.7° | 58.6° |
| C11 | C12 | H16 | H17 | 119.2° | 120.0° |
| C12 | C11 | H14 | H15 | 119.6° | 120.0° |
| C12 | C13 | C14 | C15 | 122.4° | 119.8° |
| C12 | C13 | C14 | H | 118.6° | 120.1° |
| C12 | C13 | C14 | N1 | 105.9° | 179.9° |
| C12 | C13 | C14 | O2 | 74.2° | 0.1° |
| C12 | C13 | C15 | H | 117.8° | 120.0° |
| C12 | C13 | C15 | N | 55.2° | 54.7° |
| C12 | C13 | C15 | H20 | 64.9° | 65.1° |
| C12 | C13 | C15 | H21 | 175.4° | 174.6° |
| C13 | C12 | H16 | H17 | 119.3° | 120.0° |
| C13 | C12 | C11 | H14 | 175.2° | 178.7° |
| C13 | C12 | C11 | H15 | 65.0° | 58.6° |
| C13 | C14 | N1 | O2 | 179.9° | 180.0° |
| C14 | C13 | C15 | H | 119.1° | 120.1° |
| C14 | C13 | C15 | N | 178.3° | 174.6° |
| C13 | C14 | N1 | H19 | 179.9° | 0.0° |
| C13 | C14 | N1 | H18 | 0.0° | 179.8° |
| C14 | C13 | C15 | H20 | 58.1° | 54.8° |
| C14 | C13 | C15 | H21 | 61.6° | 65.5° |
| C14 | C13 | C12 | H16 | 58.3° | 58.7° |
| C14 | C13 | C12 | H17 | 61.2° | 61.3° |
| N1 | C14 | C13 | C15 | 131.8° | 60.1° |
| C14 | N1 | H19 | H18 | 180.0° | 179.8° |
| N1 | C14 | C13 | H | 12.8° | 60.0° |
| O2 | C14 | C13 | C15 | 48.2° | 119.9° |
| O2 | C14 | N1 | H19 | 0.0° | 180.0° |
| O2 | C14 | N1 | H18 | 180.0° | 0.2° |
| O2 | C14 | C13 | H | 167.2° | 120.0° |
| C13 | C15 | N | H20 | 120.1° | 119.8° |
| C13 | C15 | N | H21 | 120.1° | 119.8° |
| C13 | C15 | H20 | H21 | 119.5° | 120.3° |
| C15 | C13 | C12 | H16 | 65.1° | 178.6° |
| C15 | C13 | C12 | H17 | 175.4° | 58.6° |
| C15 | N | C10 | H13 | 62.9° | 173.4° |
| C15 | N | C10 | H12 | 177.5° | 66.2° |
| N | C15 | C13 | H | 62.6° | 65.3° |
| N | C15 | H20 | H21 | 119.6° | 120.4° |
| H7 | C4 | C5 | H8 | 0.1° | 0.1° |
| H7 | C4 | C3 | H6 | 0.7° | 0.3° |
| H8 | C5 | C6 | H9 | 1.0° | 0.1° |
| H13 | C10 | C11 | H14 | 54.7° | 65.6° |
| H13 | C10 | C11 | H15 | 174.4° | 54.5° |
| H12 | C10 | C11 | H14 | 64.9° | 54.7° |
| H12 | C10 | C11 | H15 | 54.9° | 174.8° |
| H | C13 | C15 | H20 | 177.2° | 174.9° |
| H | C13 | C15 | H21 | 57.6° | 54.6° |
| H | C13 | C12 | H16 | 177.0° | 61.4° |
| H | C13 | C12 | H17 | 57.5° | 178.6° |
| H16 | C12 | C11 | H14 | 55.0° | 58.7° |
| H16 | C12 | C11 | H15 | 174.7° | 61.4° |
| H17 | C12 | C11 | H14 | 64.5° | 61.3° |
| H17 | C12 | C11 | H15 | 55.2° | 178.6° |
| H1 | C | H3 | H2 | 120.0° | 120.0° |
