A1BRO
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 | 1.37Å | |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | 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 | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.52Å | |
| N | C7 | sing | 1.47Å | 1.48Å | |
| C7 | C8 | sing | 1.51Å | 1.55Å | |
| O1 | C8 | doub | 1.21Å | 1.21Å | |
| C8 | N1 | sing | 1.35Å | 1.35Å | |
| N1 | C9 | sing | 1.47Å | 1.48Å | |
| C9 | C10 | sing | 1.53Å | 1.51Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C12 | C13 | sing | 1.51Å | 1.52Å | |
| N2 | C13 | sing | 1.35Å | 1.33Å | |
| C13 | O2 | doub | 1.21Å | 1.23Å | |
| C14 | C12 | sing | 1.53Å | 1.53Å | |
| N1 | C14 | sing | 1.47Å | 1.47Å | |
| C4 | H7 | sing | 1.08Å | 1.08Å | |
| C5 | H8 | sing | 1.08Å | 1.08Å | |
| C7 | H | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| N2 | H18 | sing | 0.97Å | 1.00Å | |
| N2 | H17 | sing | 0.97Å | 1.00Å | |
| C12 | H1 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C14 | H20 | sing | 1.09Å | 1.10Å | |
| N | H9 | sing | 1.01Å | 1.00Å | |
| N | H10 | sing | 1.01Å | 1.00Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| C2 | H5 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | O | C1 | 118.1° | 117.0° |
| O | C | H3 | 109.5° | 109.4° |
| O | C | H2 | 109.5° | 109.4° |
| O | C | H4 | 109.5° | 109.5° |
| O | C1 | C2 | 123.9° | 120.1° |
| O | C1 | C6 | 115.3° | 120.0° |
| C1 | C2 | C3 | 119.7° | 120.0° |
| C2 | C1 | C6 | 120.7° | 119.9° |
| C1 | C2 | H5 | 120.1° | 120.0° |
| C2 | C3 | C4 | 120.3° | 120.1° |
| C2 | C3 | H6 | 119.8° | 120.0° |
| C3 | C2 | H5 | 120.1° | 120.0° |
| C3 | C4 | C5 | 120.0° | 120.1° |
| C3 | C4 | H7 | 120.0° | 120.0° |
| C4 | C3 | H6 | 119.8° | 119.9° |
| C4 | C5 | C6 | 121.2° | 120.1° |
| C5 | C4 | H7 | 120.0° | 119.9° |
| C4 | C5 | H8 | 119.4° | 119.9° |
| C5 | C6 | C1 | 118.0° | 119.9° |
| C5 | C6 | C7 | 120.3° | 120.0° |
| C6 | C5 | H8 | 119.4° | 120.0° |
| C1 | C6 | C7 | 121.5° | 120.0° |
| C6 | C7 | N | 111.6° | 109.5° |
| C6 | C7 | C8 | 114.5° | 109.5° |
| C6 | C7 | H | 107.6° | 109.5° |
| N | C7 | C8 | 107.4° | 109.5° |
| N | C7 | H | 108.2° | 109.5° |
| C7 | N | H9 | 109.5° | 111.0° |
| C7 | N | H10 | 109.4° | 111.0° |
| C7 | C8 | O1 | 120.0° | 120.0° |
| C7 | C8 | N1 | 118.3° | 120.0° |
| C8 | C7 | H | 107.3° | 109.5° |
| O1 | C8 | N1 | 121.4° | 120.0° |
| C8 | N1 | C9 | 123.5° | 120.6° |
| C8 | N1 | C14 | 120.9° | 120.6° |
| N1 | C9 | C10 | 111.6° | 108.8° |
| C9 | N1 | C14 | 115.4° | 118.8° |
| N1 | C9 | H11 | 108.9° | 109.6° |
| N1 | C9 | H12 | 108.9° | 109.6° |
| C9 | C10 | C11 | 110.3° | 109.3° |
| C9 | C10 | H13 | 109.3° | 109.5° |
| C9 | C10 | H14 | 109.3° | 109.5° |
| C10 | C9 | H11 | 108.9° | 109.6° |
| C10 | C9 | H12 | 109.0° | 109.6° |
| C10 | C11 | C12 | 110.3° | 109.5° |
| C11 | C10 | H13 | 109.3° | 109.5° |
| C11 | C10 | H14 | 109.3° | 109.5° |
| C10 | C11 | H15 | 109.3° | 109.5° |
| C10 | C11 | H16 | 109.2° | 109.5° |
| C11 | C12 | C13 | 111.7° | 109.5° |
| C11 | C12 | C14 | 109.8° | 109.4° |
| C11 | C12 | H1 | 106.5° | 109.5° |
| C12 | C11 | H15 | 109.2° | 109.4° |
| C12 | C11 | H16 | 109.3° | 109.5° |
| C12 | C13 | N2 | 115.8° | 120.0° |
| C12 | C13 | O2 | 121.1° | 120.0° |
| C13 | C12 | C14 | 114.9° | 109.5° |
| C13 | C12 | H1 | 106.7° | 109.5° |
| N2 | C13 | O2 | 123.0° | 120.0° |
| C13 | N2 | H18 | 120.0° | 120.0° |
| C13 | N2 | H17 | 120.0° | 120.0° |
| C12 | C14 | N1 | 110.5° | 108.7° |
| C14 | C12 | H1 | 106.6° | 109.5° |
| C12 | C14 | H19 | 109.2° | 109.6° |
| C12 | C14 | H20 | 109.2° | 109.6° |
| N1 | C14 | H19 | 109.2° | 109.6° |
| N1 | C14 | H20 | 109.2° | 109.6° |
| H13 | C10 | H14 | 109.5° | 109.5° |
| H18 | N2 | H17 | 120.0° | 120.0° |
| H15 | C11 | H16 | 109.5° | 109.4° |
| H11 | C9 | H12 | 109.4° | 109.7° |
| H19 | C14 | H20 | 109.5° | 109.7° |
| H9 | N | H10 | 109.5° | 111.1° |
| H3 | C | H2 | 109.4° | 109.5° |
| H3 | C | H4 | 109.5° | 109.5° |
| H2 | C | H4 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | O | C1 | C2 | 3.1° | 0.0° |
| C | O | C1 | C6 | 176.3° | 179.8° |
| O | C | H3 | H2 | 120.0° | 119.9° |
| O | C | H3 | H4 | 120.0° | 120.0° |
| O | C | H2 | H4 | 120.0° | 120.0° |
| O | C1 | C2 | C6 | 179.4° | 179.8° |
| O | C1 | C2 | C3 | 178.7° | 180.0° |
| O | C1 | C6 | C5 | 179.7° | 179.7° |
| O | C1 | C6 | C7 | 5.4° | 0.2° |
| C1 | O | C | H3 | 180.0° | 180.0° |
| C1 | O | C | H2 | 60.0° | 60.0° |
| C1 | O | C | H4 | 60.0° | 60.0° |
| O | C1 | C2 | H5 | 1.3° | 0.2° |
| C1 | C2 | C3 | H5 | 180.0° | 179.8° |
| C1 | C2 | C3 | C4 | 0.8° | 0.5° |
| C2 | C1 | C6 | C5 | 0.3° | 0.1° |
| C2 | C1 | C6 | C7 | 174.1° | 180.0° |
| C1 | C2 | C3 | H6 | 179.2° | 180.0° |
| C2 | C3 | C4 | H6 | 180.0° | 179.4° |
| C2 | C3 | C4 | C5 | 0.0° | 0.6° |
| C3 | C2 | C1 | C6 | 0.6° | 0.2° |
| C2 | C3 | C4 | H7 | 179.9° | 179.7° |
| C3 | C4 | C5 | H7 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 1.0° | 0.3° |
| C3 | C4 | C5 | H8 | 179.0° | 179.7° |
| C4 | C3 | C2 | H5 | 179.2° | 179.7° |
| C4 | C5 | C6 | H8 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 1.1° | 0.1° |
| C4 | C5 | C6 | C7 | 173.3° | 180.0° |
| C5 | C4 | C3 | H6 | 180.0° | 180.0° |
| C5 | C6 | C1 | C7 | 174.3° | 179.9° |
| C5 | C6 | C7 | N | 5.6° | 36.5° |
| C5 | C6 | C7 | C8 | 116.7° | 83.5° |
| C6 | C5 | C4 | H7 | 179.0° | 180.0° |
| C5 | C6 | C7 | H | 124.1° | 156.5° |
| C1 | C6 | C7 | N | 168.6° | 143.6° |
| C1 | C6 | C7 | C8 | 69.1° | 96.4° |
| C1 | C6 | C5 | H8 | 178.9° | 179.9° |
| C1 | C6 | C7 | H | 50.1° | 23.6° |
| C6 | C1 | C2 | H5 | 179.4° | 179.9° |
| C6 | C7 | N | C8 | 126.3° | 120.0° |
| C6 | C7 | N | H | 118.2° | 120.0° |
| C6 | C7 | C8 | H | 119.3° | 120.0° |
| C6 | C7 | C8 | O1 | 19.9° | 83.7° |
| C6 | C7 | C8 | N1 | 164.9° | 96.4° |
| C7 | C6 | C5 | H8 | 6.7° | 0.0° |
| C6 | C7 | N | H9 | 180.0° | 176.0° |
| C6 | C7 | N | H10 | 60.0° | 60.0° |
| N | C7 | C8 | H | 116.1° | 120.0° |
| N | C7 | C8 | O1 | 104.6° | 36.3° |
| N | C7 | C8 | N1 | 70.5° | 143.6° |
| C7 | N | H9 | H10 | 120.0° | 124.0° |
| C7 | C8 | O1 | N1 | 175.0° | 180.0° |
| C7 | C8 | N1 | C9 | 6.5° | 5.1° |
| C7 | C8 | N1 | C14 | 169.0° | 174.6° |
| C8 | C7 | N | H9 | 53.7° | 64.0° |
| C8 | C7 | N | H10 | 66.3° | 60.0° |
| O1 | C8 | N1 | C9 | 178.4° | 174.9° |
| O1 | C8 | N1 | C14 | 6.1° | 5.4° |
| O1 | C8 | C7 | H | 139.3° | 156.4° |
| C8 | N1 | C9 | C14 | 175.7° | 179.7° |
| C8 | N1 | C9 | C10 | 130.8° | 126.1° |
| C8 | N1 | C14 | C12 | 130.3° | 126.1° |
| N1 | C8 | C7 | H | 45.6° | 23.6° |
| C8 | N1 | C9 | H11 | 108.9° | 114.1° |
| C8 | N1 | C9 | H12 | 10.4° | 6.3° |
| C8 | N1 | C14 | H19 | 109.5° | 6.3° |
| C8 | N1 | C14 | H20 | 10.2° | 114.1° |
| N1 | C9 | C10 | H11 | 120.3° | 119.8° |
| N1 | C9 | C10 | H12 | 120.3° | 119.8° |
| N1 | C9 | C10 | C11 | 53.7° | 54.6° |
| C9 | N1 | C14 | C12 | 53.8° | 53.6° |
| N1 | C9 | C10 | H13 | 173.8° | 65.3° |
| N1 | C9 | C10 | H14 | 66.4° | 174.6° |
| N1 | C9 | H11 | H12 | 119.0° | 120.4° |
| C9 | N1 | C14 | H19 | 66.4° | 173.4° |
| C9 | N1 | C14 | H20 | 173.9° | 66.2° |
| C9 | C10 | C11 | H13 | 120.1° | 119.9° |
| C9 | C10 | C11 | H14 | 120.1° | 119.9° |
| C9 | C10 | C11 | C12 | 57.1° | 61.4° |
| C10 | C9 | N1 | C14 | 53.5° | 53.6° |
| C9 | C10 | H13 | H14 | 119.6° | 120.0° |
| C9 | C10 | C11 | H15 | 63.0° | 58.6° |
| C9 | C10 | C11 | H16 | 177.2° | 178.6° |
| C10 | C9 | H11 | H12 | 119.1° | 120.4° |
| C10 | C11 | C12 | H15 | 120.1° | 120.0° |
| C10 | C11 | C12 | H16 | 120.1° | 120.0° |
| C10 | C11 | C12 | C13 | 173.6° | 178.7° |
| C10 | C11 | C12 | C14 | 57.7° | 61.4° |
| C11 | C10 | H13 | H14 | 119.6° | 120.1° |
| C10 | C11 | C12 | H1 | 57.4° | 58.6° |
| C10 | C11 | H15 | H16 | 119.6° | 120.0° |
| C11 | C10 | C9 | H11 | 66.6° | 65.1° |
| C11 | C10 | C9 | H12 | 174.0° | 174.4° |
| C11 | C12 | C13 | C14 | 126.0° | 119.9° |
| C11 | C12 | C13 | H1 | 116.1° | 120.1° |
| C11 | C12 | C13 | N2 | 101.3° | 60.1° |
| C11 | C12 | C13 | O2 | 79.9° | 120.0° |
| C11 | C12 | C14 | H1 | 115.0° | 120.0° |
| C11 | C12 | C14 | N1 | 54.8° | 54.6° |
| C12 | C11 | C10 | H13 | 177.2° | 58.6° |
| C12 | C11 | C10 | H14 | 63.0° | 178.7° |
| C12 | C11 | H15 | H16 | 119.6° | 120.0° |
| C11 | C12 | C14 | H19 | 65.3° | 174.4° |
| C11 | C12 | C14 | H20 | 175.0° | 65.1° |
| C12 | C13 | N2 | O2 | 178.8° | 180.0° |
| C13 | C12 | C14 | H1 | 118.0° | 120.0° |
| C13 | C12 | C14 | N1 | 178.2° | 174.6° |
| C12 | C13 | N2 | H18 | 178.8° | 180.0° |
| C12 | C13 | N2 | H17 | 1.2° | 0.0° |
| C13 | C12 | C11 | H15 | 66.3° | 61.3° |
| C13 | C12 | C11 | H16 | 53.5° | 58.6° |
| C13 | C12 | C14 | H19 | 61.7° | 65.7° |
| C13 | C12 | C14 | H20 | 58.0° | 54.8° |
| N2 | C13 | C12 | C14 | 132.7° | 179.9° |
| C13 | N2 | H18 | H17 | 180.0° | 180.0° |
| N2 | C13 | C12 | H1 | 14.8° | 60.0° |
| O2 | C13 | C12 | C14 | 46.1° | 0.1° |
| O2 | C13 | N2 | H18 | 0.0° | 0.0° |
| O2 | C13 | N2 | H17 | 180.0° | 179.9° |
| O2 | C13 | C12 | H1 | 164.0° | 120.0° |
| C12 | C14 | N1 | H19 | 120.2° | 119.8° |
| C12 | C14 | N1 | H20 | 120.1° | 119.8° |
| C14 | C12 | C11 | H15 | 62.5° | 58.6° |
| C14 | C12 | C11 | H16 | 177.8° | 178.6° |
| C12 | C14 | H19 | H20 | 119.5° | 120.4° |
| N1 | C14 | C12 | H1 | 60.2° | 65.4° |
| C14 | N1 | C9 | H11 | 66.8° | 66.2° |
| C14 | N1 | C9 | H12 | 173.8° | 173.4° |
| N1 | C14 | H19 | H20 | 119.5° | 120.3° |
| H7 | C4 | C5 | H8 | 1.0° | 0.0° |
| H7 | C4 | C3 | H6 | 0.0° | 0.3° |
| H | C7 | N | H9 | 61.8° | 56.0° |
| H | C7 | N | H10 | 178.1° | 180.0° |
| H13 | C10 | C11 | H15 | 57.1° | 178.6° |
| H13 | C10 | C11 | H16 | 62.7° | 61.5° |
| H13 | C10 | C9 | H11 | 53.5° | 174.9° |
| H13 | C10 | C9 | H12 | 65.9° | 54.5° |
| H14 | C10 | C11 | H15 | 176.8° | 61.3° |
| H14 | C10 | C11 | H16 | 57.1° | 58.6° |
| H14 | C10 | C9 | H11 | 173.2° | 54.9° |
| H14 | C10 | C9 | H12 | 53.9° | 65.6° |
| H1 | C12 | C11 | H15 | 177.5° | 178.7° |
| H1 | C12 | C11 | H16 | 62.7° | 61.4° |
| H1 | C12 | C14 | H19 | 179.6° | 54.4° |
| H1 | C12 | C14 | H20 | 60.0° | 174.9° |
| H3 | C | H2 | H4 | 120.0° | 120.1° |
| H6 | C3 | C2 | H5 | 0.8° | 0.3° |
