A1BSJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | sing | 1.43Å | 1.42Å | |
| O | C1 | sing | 1.36Å | 1.37Å | |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.37Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C7 | C8 | sing | 1.51Å | 1.51Å | |
| O1 | C8 | doub | 1.21Å | 1.23Å | |
| C8 | N | sing | 1.35Å | 1.35Å | |
| N | C9 | sing | 1.48Å | 1.47Å | |
| C9 | C10 | sing | 1.54Å | 1.51Å | |
| C10 | C11 | sing | 1.51Å | 1.52Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C12 | C13 | sing | 1.51Å | 1.52Å | |
| N1 | C13 | sing | 1.35Å | 1.32Å | |
| C13 | O2 | doub | 1.21Å | 1.23Å | |
| C14 | C12 | sing | 1.47Å | 1.54Å | |
| C15 | C14 | sing | 1.55Å | 1.53Å | |
| N | C15 | sing | 1.44Å | 1.47Å | |
| N1 | H17 | sing | 0.97Å | 1.00Å | |
| N1 | H16 | sing | 0.97Å | 1.00Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | H7 | sing | 1.08Å | 1.08Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H20 | sing | 1.09Å | 1.10Å | |
| C15 | H21 | sing | 1.09Å | 1.10Å | |
| C12 | H | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H1 | 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 | 118.4° | 117.0° |
| O | C | H2 | 109.5° | 109.5° |
| O | C | H1 | 109.4° | 109.5° |
| O | C | H3 | 109.5° | 109.5° |
| O | C1 | C2 | 124.4° | 120.0° |
| O | C1 | C6 | 114.9° | 120.0° |
| C1 | C2 | C3 | 119.5° | 119.9° |
| C2 | C1 | C6 | 120.7° | 119.9° |
| C1 | C2 | H4 | 120.2° | 120.1° |
| C2 | C3 | C4 | 120.4° | 120.1° |
| C2 | C3 | H5 | 119.8° | 119.9° |
| C3 | C2 | H4 | 120.2° | 120.0° |
| C3 | C4 | C5 | 120.0° | 120.1° |
| C3 | C4 | H6 | 120.0° | 120.0° |
| C4 | C3 | H5 | 119.8° | 120.0° |
| C4 | C5 | C6 | 120.7° | 120.1° |
| C5 | C4 | H6 | 120.0° | 119.9° |
| C4 | C5 | H7 | 119.6° | 120.0° |
| C5 | C6 | C1 | 118.5° | 119.9° |
| C5 | C6 | C7 | 121.0° | 120.0° |
| C6 | C5 | H7 | 119.6° | 119.9° |
| C1 | C6 | C7 | 120.3° | 120.0° |
| C6 | C7 | C8 | 109.6° | 109.4° |
| C6 | C7 | H9 | 109.4° | 109.4° |
| C6 | C7 | H8 | 109.4° | 109.5° |
| C7 | C8 | O1 | 120.2° | 120.0° |
| C7 | C8 | N | 117.6° | 120.0° |
| C8 | C7 | H9 | 109.4° | 109.5° |
| C8 | C7 | H8 | 109.4° | 109.5° |
| O1 | C8 | N | 122.1° | 120.0° |
| C8 | N | C9 | 119.0° | 118.6° |
| C8 | N | C15 | 123.9° | 118.6° |
| N | C9 | C10 | 114.1° | 112.2° |
| C9 | N | C15 | 116.9° | 122.7° |
| N | C9 | H10 | 108.3° | 109.0° |
| N | C9 | H11 | 108.3° | 108.9° |
| C9 | C10 | C11 | 114.5° | 110.0° |
| C9 | C10 | H12 | 108.2° | 109.4° |
| C9 | C10 | H13 | 108.2° | 109.3° |
| C10 | C9 | H10 | 108.3° | 109.0° |
| C10 | C9 | H11 | 108.3° | 108.9° |
| C10 | C11 | C12 | 113.8° | 109.3° |
| C11 | C10 | H12 | 108.2° | 109.4° |
| C11 | C10 | H13 | 108.2° | 109.3° |
| C10 | C11 | H14 | 108.4° | 109.6° |
| C10 | C11 | H15 | 108.4° | 109.5° |
| C11 | C12 | C13 | 109.1° | 108.5° |
| C11 | C12 | C14 | 114.5° | 114.3° |
| C11 | C12 | H | 107.8° | 108.5° |
| C12 | C11 | H14 | 108.4° | 109.5° |
| C12 | C11 | H15 | 108.4° | 109.5° |
| C12 | C13 | N1 | 115.9° | 120.0° |
| C12 | C13 | O2 | 121.1° | 120.0° |
| C13 | C12 | C14 | 109.5° | 108.5° |
| C13 | C12 | H | 107.9° | 108.5° |
| N1 | C13 | O2 | 123.0° | 120.0° |
| C13 | N1 | H17 | 120.0° | 120.0° |
| C13 | N1 | H16 | 120.0° | 120.0° |
| C12 | C14 | C15 | 117.4° | 110.3° |
| C14 | C12 | H | 107.8° | 108.4° |
| C12 | C14 | H18 | 107.5° | 109.4° |
| C12 | C14 | H19 | 107.5° | 109.3° |
| C14 | C15 | N | 114.5° | 109.6° |
| C14 | C15 | H20 | 108.2° | 109.4° |
| C14 | C15 | H21 | 108.2° | 109.4° |
| C15 | C14 | H18 | 107.5° | 109.3° |
| C15 | C14 | H19 | 107.5° | 109.3° |
| N | C15 | H20 | 108.2° | 109.5° |
| N | C15 | H21 | 108.2° | 109.4° |
| H17 | N1 | H16 | 120.0° | 120.0° |
| H9 | C7 | H8 | 109.5° | 109.5° |
| H12 | C10 | H13 | 109.5° | 109.4° |
| H20 | C15 | H21 | 109.5° | 109.4° |
| H14 | C11 | H15 | 109.5° | 109.5° |
| H10 | C9 | H11 | 109.4° | 108.9° |
| H18 | C14 | H19 | 109.4° | 109.2° |
| H2 | C | H1 | 109.5° | 109.5° |
| H2 | C | H3 | 109.5° | 109.5° |
| H1 | 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 | 19.8° | 0.0° |
| C | O | C1 | C6 | 159.8° | 179.7° |
| O | C | H2 | H1 | 120.0° | 120.0° |
| O | C | H2 | H3 | 120.0° | 120.0° |
| O | C | H1 | H3 | 120.0° | 120.0° |
| O | C1 | C2 | C6 | 179.6° | 179.7° |
| O | C1 | C2 | C3 | 176.6° | 180.0° |
| O | C1 | C6 | C5 | 175.2° | 179.8° |
| O | C1 | C6 | C7 | 9.7° | 0.3° |
| C1 | O | C | H2 | 180.0° | 60.0° |
| C1 | O | C | H1 | 60.0° | 180.0° |
| C1 | O | C | H3 | 60.0° | 60.0° |
| O | C1 | C2 | H4 | 3.4° | 0.2° |
| C1 | C2 | C3 | H4 | 180.0° | 179.8° |
| C1 | C2 | C3 | C4 | 0.3° | 0.5° |
| C2 | C1 | C6 | C5 | 4.4° | 0.0° |
| C2 | C1 | C6 | C7 | 170.7° | 179.9° |
| C1 | C2 | C3 | H5 | 179.7° | 180.0° |
| C2 | C3 | C4 | H5 | 180.0° | 179.5° |
| C2 | C3 | C4 | C5 | 2.1° | 0.5° |
| C3 | C2 | C1 | C6 | 3.0° | 0.2° |
| C2 | C3 | C4 | H6 | 177.9° | 179.7° |
| C3 | C4 | C5 | H6 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 0.6° | 0.4° |
| C3 | C4 | C5 | H7 | 179.4° | 179.8° |
| C4 | C3 | C2 | H4 | 179.7° | 179.7° |
| C4 | C5 | C6 | H7 | 180.0° | 179.9° |
| C4 | C5 | C6 | C1 | 2.6° | 0.1° |
| C4 | C5 | C6 | C7 | 172.5° | 180.0° |
| C5 | C4 | C3 | H5 | 177.9° | 179.9° |
| C5 | C6 | C1 | C7 | 175.1° | 179.9° |
| C5 | C6 | C7 | C8 | 99.1° | 95.0° |
| C6 | C5 | C4 | H6 | 179.4° | 179.9° |
| C5 | C6 | C7 | H9 | 140.9° | 24.9° |
| C5 | C6 | C7 | H8 | 20.9° | 144.9° |
| C1 | C6 | C7 | C8 | 85.9° | 85.0° |
| C1 | C6 | C5 | H7 | 177.4° | 180.0° |
| C1 | C6 | C7 | H9 | 34.1° | 155.0° |
| C1 | C6 | C7 | H8 | 154.1° | 35.0° |
| C6 | C1 | C2 | H4 | 177.0° | 180.0° |
| C6 | C7 | C8 | H9 | 120.0° | 120.0° |
| C6 | C7 | C8 | H8 | 120.0° | 120.0° |
| C6 | C7 | C8 | O1 | 6.9° | 0.0° |
| C6 | C7 | C8 | N | 170.7° | 180.0° |
| C7 | C6 | C5 | H7 | 7.5° | 0.1° |
| C6 | C7 | H9 | H8 | 119.9° | 120.0° |
| C7 | C8 | O1 | N | 177.5° | 180.0° |
| C7 | C8 | N | C9 | 170.9° | 0.0° |
| C7 | C8 | N | C15 | 15.3° | 180.0° |
| C8 | C7 | H9 | H8 | 119.9° | 120.1° |
| O1 | C8 | N | C9 | 11.5° | 180.0° |
| O1 | C8 | N | C15 | 162.3° | 0.0° |
| O1 | C8 | C7 | H9 | 113.1° | 120.0° |
| O1 | C8 | C7 | H8 | 126.9° | 120.0° |
| C8 | N | C9 | C15 | 174.2° | 180.0° |
| C8 | N | C9 | C10 | 114.7° | 137.9° |
| C8 | N | C15 | C14 | 97.9° | 89.3° |
| N | C8 | C7 | H9 | 69.3° | 60.1° |
| N | C8 | C7 | H8 | 50.7° | 60.0° |
| C8 | N | C15 | H20 | 141.3° | 30.8° |
| C8 | N | C15 | H21 | 22.8° | 150.7° |
| C8 | N | C9 | H10 | 124.6° | 101.4° |
| C8 | N | C9 | H11 | 6.0° | 17.2° |
| N | C9 | C10 | H10 | 120.7° | 120.7° |
| N | C9 | C10 | H11 | 120.7° | 120.6° |
| N | C9 | C10 | C11 | 55.8° | 40.6° |
| C9 | N | C15 | C14 | 88.2° | 90.7° |
| N | C9 | C10 | H12 | 176.6° | 79.6° |
| N | C9 | C10 | H13 | 64.9° | 160.7° |
| C9 | N | C15 | H20 | 32.6° | 149.2° |
| C9 | N | C15 | H21 | 151.1° | 29.3° |
| N | C9 | H10 | H11 | 117.9° | 118.7° |
| C9 | C10 | C11 | H12 | 120.7° | 120.2° |
| C9 | C10 | C11 | H13 | 120.8° | 120.0° |
| C9 | C10 | C11 | C12 | 77.1° | 91.9° |
| C10 | C9 | N | C15 | 71.1° | 42.1° |
| C9 | C10 | H12 | H13 | 117.7° | 119.6° |
| C9 | C10 | C11 | H14 | 43.6° | 28.1° |
| C9 | C10 | C11 | H15 | 162.3° | 148.2° |
| C10 | C9 | H10 | H11 | 117.9° | 118.7° |
| C10 | C11 | C12 | H14 | 120.6° | 120.0° |
| C10 | C11 | C12 | H15 | 120.6° | 119.9° |
| C10 | C11 | C12 | C13 | 154.3° | 153.7° |
| C10 | C11 | C12 | C14 | 82.6° | 85.0° |
| C11 | C10 | H12 | H13 | 117.7° | 119.8° |
| C10 | C11 | C12 | H | 37.3° | 36.0° |
| C10 | C11 | H14 | H15 | 118.0° | 120.1° |
| C11 | C10 | C9 | H10 | 64.9° | 161.3° |
| C11 | C10 | C9 | H11 | 176.5° | 80.0° |
| C11 | C12 | C13 | C14 | 126.0° | 124.8° |
| C11 | C12 | C13 | H | 116.9° | 117.7° |
| C11 | C12 | C13 | N1 | 104.2° | 177.7° |
| C11 | C12 | C13 | O2 | 75.5° | 2.3° |
| C11 | C12 | C14 | H | 119.9° | 121.2° |
| C11 | C12 | C14 | C15 | 28.2° | 62.8° |
| C12 | C11 | C10 | H12 | 162.2° | 28.3° |
| C12 | C11 | C10 | H13 | 43.7° | 148.1° |
| C12 | C11 | H14 | H15 | 118.1° | 120.0° |
| C11 | C12 | C14 | H18 | 92.9° | 177.0° |
| C11 | C12 | C14 | H19 | 149.4° | 57.5° |
| C12 | C13 | N1 | O2 | 179.7° | 180.0° |
| C13 | C12 | C14 | H | 117.2° | 117.6° |
| C13 | C12 | C14 | C15 | 151.1° | 176.0° |
| C12 | C13 | N1 | H17 | 179.7° | 180.0° |
| C12 | C13 | N1 | H16 | 0.3° | 0.2° |
| C13 | C12 | C11 | H14 | 85.1° | 86.3° |
| C13 | C12 | C11 | H15 | 33.6° | 33.8° |
| C13 | C12 | C14 | H18 | 30.0° | 55.7° |
| C13 | C12 | C14 | H19 | 87.7° | 63.8° |
| N1 | C13 | C12 | C14 | 129.8° | 57.6° |
| C13 | N1 | H17 | H16 | 179.9° | 179.8° |
| N1 | C13 | C12 | H | 12.7° | 60.0° |
| O2 | C13 | C12 | C14 | 50.5° | 122.5° |
| O2 | C13 | N1 | H17 | 0.0° | 0.0° |
| O2 | C13 | N1 | H16 | 180.0° | 179.7° |
| O2 | C13 | C12 | H | 167.6° | 120.0° |
| C12 | C14 | C15 | H18 | 121.2° | 120.3° |
| C12 | C14 | C15 | H19 | 121.2° | 120.2° |
| C12 | C14 | C15 | N | 44.7° | 71.2° |
| C12 | C14 | C15 | H20 | 76.1° | 168.7° |
| C12 | C14 | C15 | H21 | 165.4° | 48.8° |
| C14 | C12 | C11 | H14 | 38.0° | 35.0° |
| C14 | C12 | C11 | H15 | 156.7° | 155.0° |
| C12 | C14 | H18 | H19 | 116.4° | 119.6° |
| C14 | C15 | N | H20 | 120.8° | 120.1° |
| C14 | C15 | N | H21 | 120.7° | 120.0° |
| C14 | C15 | H20 | H21 | 117.7° | 119.9° |
| C15 | C14 | C12 | H | 91.7° | 58.4° |
| C15 | C14 | H18 | H19 | 116.4° | 119.5° |
| N | C15 | H20 | H21 | 117.7° | 119.9° |
| C15 | N | C9 | H10 | 49.6° | 78.6° |
| C15 | N | C9 | H11 | 168.2° | 162.7° |
| N | C15 | C14 | H18 | 165.9° | 168.5° |
| N | C15 | C14 | H19 | 76.5° | 49.0° |
| H6 | C4 | C5 | H7 | 0.6° | 0.1° |
| H6 | C4 | C3 | H5 | 2.1° | 0.2° |
| H12 | C10 | C11 | H14 | 77.1° | 148.3° |
| H12 | C10 | C11 | H15 | 41.6° | 91.7° |
| H12 | C10 | C9 | H10 | 55.8° | 41.1° |
| H12 | C10 | C9 | H11 | 62.8° | 159.7° |
| H13 | C10 | C11 | H14 | 164.4° | 91.9° |
| H13 | C10 | C11 | H15 | 76.9° | 28.1° |
| H13 | C10 | C9 | H10 | 174.4° | 78.6° |
| H13 | C10 | C9 | H11 | 55.8° | 40.0° |
| H20 | C15 | C14 | H18 | 45.1° | 48.3° |
| H20 | C15 | C14 | H19 | 162.8° | 71.1° |
| H21 | C15 | C14 | H18 | 73.4° | 71.6° |
| H21 | C15 | C14 | H19 | 44.3° | 169.0° |
| H | C12 | C11 | H14 | 157.9° | 156.1° |
| H | C12 | C11 | H15 | 83.4° | 83.9° |
| H | C12 | C14 | H18 | 147.1° | 61.9° |
| H | C12 | C14 | H19 | 29.4° | 178.6° |
| H2 | C | H1 | H3 | 120.0° | 120.0° |
| H5 | C3 | C2 | H4 | 0.3° | 0.2° |
