A1BRD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | sing | 1.43Å | 1.43Å | |
| O | C1 | sing | 1.36Å | 1.35Å | |
| C1 | C2 | doub | 1.39Å | 1.41Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| N | C5 | doub | 1.32Å | 1.34Å | Aromatic |
| C1 | N | sing | 1.32Å | 1.33Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.51Å | |
| C6 | C7 | sing | 1.51Å | 1.53Å | |
| O1 | C7 | doub | 1.21Å | 1.22Å | |
| C7 | N1 | sing | 1.35Å | 1.35Å | |
| N1 | C8 | sing | 1.47Å | 1.47Å | |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C10 | C11 | sing | 1.53Å | 1.54Å | |
| C11 | C12 | sing | 1.51Å | 1.52Å | |
| N2 | C12 | sing | 1.35Å | 1.32Å | |
| C12 | O2 | doub | 1.21Å | 1.23Å | |
| C13 | C11 | sing | 1.53Å | 1.53Å | |
| N1 | C13 | sing | 1.47Å | 1.47Å | |
| C14 | C6 | sing | 1.54Å | 1.56Å | |
| C15 | C14 | sing | 1.54Å | 1.54Å | |
| C4 | C15 | sing | 1.51Å | 1.51Å | |
| C6 | H | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å | |
| C15 | H20 | sing | 1.09Å | 1.10Å | |
| N2 | H14 | sing | 0.97Å | 1.00Å | |
| N2 | H13 | sing | 0.97Å | 1.00Å | |
| C11 | H1 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| C2 | H5 | sing | 1.08Å | 1.08Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H4 | 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 | 118.3° | 117.0° |
| O | C | H3 | 109.5° | 109.5° |
| O | C | H4 | 109.5° | 109.4° |
| O | C | H2 | 109.5° | 109.5° |
| O | C1 | C2 | 115.4° | 119.7° |
| O | C1 | N | 121.1° | 119.6° |
| C1 | C2 | C3 | 117.9° | 119.0° |
| C2 | C1 | N | 123.5° | 120.7° |
| C1 | C2 | H5 | 121.0° | 120.5° |
| C2 | C3 | C4 | 119.9° | 118.6° |
| C2 | C3 | H6 | 120.0° | 120.7° |
| C3 | C2 | H5 | 121.1° | 120.5° |
| C3 | C4 | C5 | 117.3° | 119.4° |
| C3 | C4 | C15 | 131.7° | 130.6° |
| C4 | C3 | H6 | 120.0° | 120.7° |
| C4 | C5 | N | 124.2° | 120.3° |
| C4 | C5 | C6 | 111.5° | 109.6° |
| C5 | C4 | C15 | 110.9° | 109.9° |
| C5 | N | C1 | 117.2° | 121.9° |
| N | C5 | C6 | 124.4° | 130.1° |
| C5 | C6 | C7 | 107.3° | 110.3° |
| C5 | C6 | C14 | 102.9° | 105.2° |
| C5 | C6 | H | 111.5° | 110.3° |
| C6 | C7 | O1 | 120.1° | 120.0° |
| C6 | C7 | N1 | 118.7° | 119.9° |
| C7 | C6 | C14 | 112.8° | 110.3° |
| C7 | C6 | H | 111.3° | 110.2° |
| O1 | C7 | N1 | 121.2° | 120.1° |
| C7 | N1 | C8 | 126.0° | 120.7° |
| C7 | N1 | C13 | 120.7° | 120.6° |
| N1 | C8 | C9 | 110.5° | 108.7° |
| C8 | N1 | C13 | 113.3° | 118.7° |
| N1 | C8 | H8 | 109.2° | 109.6° |
| N1 | C8 | H7 | 109.2° | 109.6° |
| C8 | C9 | C10 | 111.1° | 109.3° |
| C9 | C8 | H8 | 109.2° | 109.6° |
| C9 | C8 | H7 | 109.2° | 109.6° |
| C8 | C9 | H9 | 109.1° | 109.5° |
| C8 | C9 | H10 | 109.0° | 109.5° |
| C9 | C10 | C11 | 111.9° | 109.6° |
| C9 | C10 | H11 | 108.9° | 109.5° |
| C9 | C10 | H12 | 108.9° | 109.4° |
| C10 | C9 | H9 | 109.0° | 109.5° |
| C10 | C9 | H10 | 109.1° | 109.5° |
| C10 | C11 | C12 | 111.6° | 109.5° |
| C10 | C11 | C13 | 107.5° | 109.3° |
| C11 | C10 | H11 | 108.9° | 109.5° |
| C11 | C10 | H12 | 108.9° | 109.4° |
| C10 | C11 | H1 | 107.9° | 109.5° |
| C11 | C12 | N2 | 115.8° | 120.0° |
| C11 | C12 | O2 | 121.3° | 120.0° |
| C12 | C11 | C13 | 113.4° | 109.5° |
| C12 | C11 | H1 | 108.2° | 109.5° |
| N2 | C12 | O2 | 122.9° | 120.0° |
| C12 | N2 | H14 | 120.0° | 120.0° |
| C12 | N2 | H13 | 120.0° | 120.0° |
| C11 | C13 | N1 | 110.0° | 108.8° |
| C11 | C13 | H15 | 109.3° | 109.6° |
| C11 | C13 | H16 | 109.3° | 109.6° |
| C13 | C11 | H1 | 108.0° | 109.5° |
| N1 | C13 | H15 | 109.3° | 109.5° |
| N1 | C13 | H16 | 109.3° | 109.6° |
| C6 | C14 | C15 | 107.0° | 102.4° |
| C14 | C6 | H | 110.8° | 110.4° |
| C6 | C14 | H17 | 110.1° | 110.8° |
| C6 | C14 | H18 | 110.1° | 110.8° |
| C14 | C15 | C4 | 103.5° | 105.1° |
| C14 | C15 | H19 | 111.0° | 110.2° |
| C14 | C15 | H20 | 111.0° | 110.3° |
| C15 | C14 | H17 | 110.1° | 110.8° |
| C15 | C14 | H18 | 110.1° | 110.8° |
| C4 | C15 | H19 | 110.9° | 110.3° |
| C4 | C15 | H20 | 111.0° | 110.3° |
| H8 | C8 | H7 | 109.5° | 109.8° |
| H11 | C10 | H12 | 109.5° | 109.4° |
| H15 | C13 | H16 | 109.5° | 109.7° |
| H19 | C15 | H20 | 109.5° | 110.4° |
| H14 | N2 | H13 | 120.0° | 120.0° |
| H9 | C9 | H10 | 109.5° | 109.5° |
| H17 | C14 | H18 | 109.5° | 110.9° |
| H3 | C | H4 | 109.5° | 109.5° |
| H3 | C | H2 | 109.5° | 109.5° |
| H4 | C | H2 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | O | C1 | C2 | 169.8° | 174.9° |
| C | O | C1 | N | 9.5° | 5.4° |
| O | C | H3 | H4 | 120.0° | 120.0° |
| O | C | H3 | H2 | 120.0° | 120.0° |
| O | C | H4 | H2 | 120.0° | 120.0° |
| O | C1 | C2 | N | 179.3° | 179.8° |
| O | C1 | C2 | C3 | 177.8° | 180.0° |
| O | C1 | N | C5 | 178.9° | 179.7° |
| O | C1 | C2 | H5 | 2.2° | 0.0° |
| C1 | O | C | H3 | 180.0° | 65.1° |
| C1 | O | C | H4 | 60.0° | 54.9° |
| C1 | O | C | H2 | 60.0° | 174.9° |
| C1 | C2 | C3 | H5 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 1.1° | 0.0° |
| C2 | C1 | N | C5 | 0.4° | 0.6° |
| C1 | C2 | C3 | H6 | 178.8° | 180.0° |
| C2 | C3 | C4 | H6 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.3° | 0.0° |
| C3 | C2 | C1 | N | 1.6° | 0.3° |
| C2 | C3 | C4 | C15 | 176.9° | 179.7° |
| C3 | C4 | C5 | C15 | 177.8° | 179.7° |
| C3 | C4 | C5 | N | 1.6° | 0.3° |
| C3 | C4 | C5 | C6 | 177.6° | 179.8° |
| C3 | C4 | C15 | C14 | 166.8° | 162.5° |
| C3 | C4 | C15 | H19 | 74.2° | 78.6° |
| C3 | C4 | C15 | H20 | 47.7° | 43.6° |
| C4 | C3 | C2 | H5 | 178.9° | 180.0° |
| C4 | C5 | N | C6 | 179.1° | 179.9° |
| C4 | C5 | N | C1 | 1.2° | 0.6° |
| C4 | C5 | C6 | C7 | 127.8° | 101.7° |
| C4 | C5 | C6 | C14 | 8.6° | 17.2° |
| C5 | C4 | C15 | C14 | 15.9° | 17.1° |
| C4 | C5 | C6 | H | 110.2° | 136.3° |
| C5 | C4 | C15 | H19 | 103.2° | 101.7° |
| C5 | C4 | C15 | H20 | 134.9° | 136.0° |
| C5 | C4 | C3 | H6 | 179.7° | 180.0° |
| N | C5 | C6 | C7 | 51.4° | 78.2° |
| N | C5 | C6 | C14 | 170.6° | 162.9° |
| N | C5 | C4 | C15 | 176.2° | 180.0° |
| N | C5 | C6 | H | 70.6° | 43.8° |
| C1 | N | C5 | C6 | 177.8° | 179.5° |
| N | C1 | C2 | H5 | 178.5° | 179.7° |
| C5 | C6 | C7 | C14 | 112.7° | 115.8° |
| C5 | C6 | C7 | H | 122.2° | 122.1° |
| C5 | C6 | C7 | O1 | 18.9° | 94.7° |
| C5 | C6 | C7 | N1 | 162.3° | 85.2° |
| C5 | C6 | C14 | H | 119.2° | 119.0° |
| C5 | C6 | C14 | C15 | 18.1° | 26.3° |
| C6 | C5 | C4 | C15 | 4.6° | 0.1° |
| C5 | C6 | C14 | H17 | 137.7° | 91.9° |
| C5 | C6 | C14 | H18 | 101.5° | 144.6° |
| C6 | C7 | O1 | N1 | 178.8° | 179.9° |
| C6 | C7 | N1 | C8 | 12.6° | 4.8° |
| C6 | C7 | N1 | C13 | 167.1° | 175.0° |
| C7 | C6 | C14 | H | 125.4° | 122.0° |
| C7 | C6 | C14 | C15 | 133.4° | 92.6° |
| C7 | C6 | C14 | H17 | 107.0° | 149.2° |
| C7 | C6 | C14 | H18 | 13.8° | 25.6° |
| O1 | C7 | N1 | C8 | 168.6° | 175.3° |
| O1 | C7 | N1 | C13 | 11.7° | 4.9° |
| O1 | C7 | C6 | C14 | 93.8° | 21.1° |
| O1 | C7 | C6 | H | 141.1° | 143.2° |
| C7 | N1 | C8 | C13 | 179.8° | 179.8° |
| C7 | N1 | C8 | C9 | 122.9° | 126.2° |
| C7 | N1 | C13 | C11 | 118.4° | 126.2° |
| N1 | C7 | C6 | C14 | 85.1° | 159.0° |
| N1 | C7 | C6 | H | 40.1° | 36.9° |
| C7 | N1 | C8 | H8 | 117.0° | 114.1° |
| C7 | N1 | C8 | H7 | 2.7° | 6.4° |
| C7 | N1 | C13 | H15 | 121.5° | 6.4° |
| C7 | N1 | C13 | H16 | 1.7° | 114.0° |
| N1 | C8 | C9 | H8 | 120.1° | 119.7° |
| N1 | C8 | C9 | H7 | 120.2° | 119.8° |
| N1 | C8 | C9 | C10 | 52.0° | 54.6° |
| C8 | N1 | C13 | C11 | 61.8° | 53.6° |
| N1 | C8 | H8 | H7 | 119.6° | 120.4° |
| C8 | N1 | C13 | H15 | 58.2° | 173.4° |
| C8 | N1 | C13 | H16 | 178.1° | 66.2° |
| N1 | C8 | C9 | H9 | 172.2° | 174.6° |
| N1 | C8 | C9 | H10 | 68.3° | 65.3° |
| C8 | C9 | C10 | H9 | 120.2° | 120.0° |
| C8 | C9 | C10 | H10 | 120.2° | 119.9° |
| C8 | C9 | C10 | C11 | 53.5° | 61.3° |
| C9 | C8 | N1 | C13 | 57.4° | 53.6° |
| C9 | C8 | H8 | H7 | 119.5° | 120.4° |
| C8 | C9 | C10 | H11 | 66.8° | 178.6° |
| C8 | C9 | C10 | H12 | 173.9° | 58.7° |
| C8 | C9 | H9 | H10 | 119.2° | 120.0° |
| C9 | C10 | C11 | H11 | 120.4° | 120.1° |
| C9 | C10 | C11 | H12 | 120.3° | 120.0° |
| C9 | C10 | C11 | C12 | 178.9° | 178.7° |
| C9 | C10 | C11 | C13 | 56.1° | 61.3° |
| C10 | C9 | C8 | H8 | 68.1° | 65.1° |
| C10 | C9 | C8 | H7 | 172.1° | 174.4° |
| C9 | C10 | H11 | H12 | 118.9° | 119.9° |
| C9 | C10 | C11 | H1 | 60.2° | 58.6° |
| C10 | C9 | H9 | H10 | 119.3° | 120.1° |
| C10 | C11 | C12 | C13 | 121.7° | 119.9° |
| C10 | C11 | C12 | H1 | 118.6° | 120.1° |
| C10 | C11 | C12 | N2 | 113.5° | 59.9° |
| C10 | C11 | C12 | O2 | 66.8° | 120.0° |
| C10 | C11 | C13 | H1 | 116.2° | 119.9° |
| C10 | C11 | C13 | N1 | 59.1° | 54.6° |
| C11 | C10 | H11 | H12 | 118.9° | 119.9° |
| C10 | C11 | C13 | H15 | 61.0° | 174.4° |
| C10 | C11 | C13 | H16 | 179.2° | 65.2° |
| C11 | C10 | C9 | H9 | 173.8° | 178.7° |
| C11 | C10 | C9 | H10 | 66.7° | 58.6° |
| C11 | C12 | N2 | O2 | 179.8° | 179.9° |
| C12 | C11 | C13 | H1 | 119.8° | 120.1° |
| C12 | C11 | C13 | N1 | 177.0° | 174.7° |
| C12 | C11 | C10 | H11 | 60.7° | 58.6° |
| C12 | C11 | C10 | H12 | 58.6° | 61.3° |
| C12 | C11 | C13 | H15 | 62.9° | 65.6° |
| C12 | C11 | C13 | H16 | 56.9° | 54.8° |
| C11 | C12 | N2 | H14 | 179.7° | 179.9° |
| C11 | C12 | N2 | H13 | 0.3° | 0.0° |
| N2 | C12 | C11 | C13 | 124.9° | 179.8° |
| C12 | N2 | H14 | H13 | 180.0° | 179.9° |
| N2 | C12 | C11 | H1 | 5.1° | 60.1° |
| O2 | C12 | C11 | C13 | 54.9° | 0.1° |
| O2 | C12 | N2 | H14 | 0.0° | 0.0° |
| O2 | C12 | N2 | H13 | 180.0° | 179.9° |
| O2 | C12 | C11 | H1 | 174.6° | 120.0° |
| C11 | C13 | N1 | H15 | 120.1° | 119.8° |
| C11 | C13 | N1 | H16 | 120.1° | 119.8° |
| C13 | C11 | C10 | H11 | 64.3° | 178.6° |
| C13 | C11 | C10 | H12 | 176.4° | 58.7° |
| C11 | C13 | H15 | H16 | 119.7° | 120.4° |
| C13 | N1 | C8 | H8 | 62.8° | 66.1° |
| C13 | N1 | C8 | H7 | 177.5° | 173.4° |
| N1 | C13 | H15 | H16 | 119.7° | 120.3° |
| N1 | C13 | C11 | H1 | 57.1° | 65.3° |
| C6 | C14 | C15 | H17 | 119.6° | 118.2° |
| C6 | C14 | C15 | H18 | 119.6° | 118.2° |
| C6 | C14 | C15 | C4 | 20.6° | 26.3° |
| C6 | C14 | C15 | H19 | 98.4° | 92.6° |
| C6 | C14 | C15 | H20 | 139.7° | 145.2° |
| C6 | C14 | H17 | H18 | 121.2° | 123.5° |
| C14 | C15 | C4 | H19 | 119.0° | 118.8° |
| C14 | C15 | C4 | H20 | 119.0° | 118.9° |
| C15 | C14 | C6 | H | 101.2° | 145.4° |
| C14 | C15 | H19 | H20 | 122.8° | 122.1° |
| C15 | C14 | H17 | H18 | 121.1° | 123.5° |
| C4 | C15 | H19 | H20 | 122.8° | 122.2° |
| C4 | C15 | C14 | H17 | 140.3° | 91.9° |
| C4 | C15 | C14 | H18 | 99.0° | 144.5° |
| C15 | C4 | C3 | H6 | 3.1° | 0.3° |
| H | C6 | C14 | H17 | 18.4° | 27.1° |
| H | C6 | C14 | H18 | 139.2° | 96.4° |
| H8 | C8 | C9 | H9 | 52.1° | 54.9° |
| H8 | C8 | C9 | H10 | 171.6° | 174.9° |
| H7 | C8 | C9 | H9 | 67.6° | 65.6° |
| H7 | C8 | C9 | H10 | 51.9° | 54.4° |
| H11 | C10 | C11 | H1 | 179.4° | 61.5° |
| H11 | C10 | C9 | H9 | 53.4° | 58.6° |
| H11 | C10 | C9 | H10 | 172.9° | 61.5° |
| H12 | C10 | C11 | H1 | 60.2° | 178.6° |
| H12 | C10 | C9 | H9 | 65.9° | 61.3° |
| H12 | C10 | C9 | H10 | 53.7° | 178.6° |
| H15 | C13 | C11 | H1 | 177.2° | 54.5° |
| H16 | C13 | C11 | H1 | 62.9° | 174.9° |
| H19 | C15 | C14 | H17 | 21.3° | 149.2° |
| H19 | C15 | C14 | H18 | 142.0° | 25.6° |
| H20 | C15 | C14 | H17 | 100.7° | 27.0° |
| H20 | C15 | C14 | H18 | 20.1° | 96.5° |
| H6 | C3 | C2 | H5 | 1.1° | 0.0° |
| H3 | C | H4 | H2 | 120.0° | 120.0° |
