A1BO4
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 | 1.43Å | 1.42Å | |
| C1 | C2 | sing | 1.51Å | 1.54Å | |
| O1 | C2 | doub | 1.21Å | 1.22Å | |
| C2 | N | sing | 1.35Å | 1.35Å | |
| N | C3 | sing | 1.47Å | 1.48Å | |
| C3 | C4 | sing | 1.53Å | 1.54Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C5 | C6 | sing | 1.53Å | 1.55Å | |
| C6 | C7 | sing | 1.51Å | 1.52Å | |
| N1 | C7 | sing | 1.35Å | 1.33Å | |
| C7 | O2 | doub | 1.21Å | 1.24Å | |
| C8 | C6 | sing | 1.53Å | 1.52Å | |
| N | C8 | sing | 1.47Å | 1.47Å | |
| C9 | C1 | sing | 1.51Å | 1.52Å | |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.37Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | C14 | sing | 1.51Å | 1.51Å | |
| N1 | H12 | sing | 0.97Å | 1.00Å | |
| N1 | H11 | sing | 0.97Å | 1.00Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H1 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.08Å | 1.08Å | |
| C13 | H18 | sing | 1.08Å | 1.08Å | |
| C15 | H20 | sing | 1.09Å | 1.10Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å | |
| C15 | H21 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H | sing | 1.09Å | 1.10Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.08Å | 1.08Å | |
| C11 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | O | C1 | 112.8° | 114.0° |
| O | C | H4 | 109.5° | 109.5° |
| O | C | H3 | 109.5° | 109.5° |
| O | C | H2 | 109.5° | 109.4° |
| O | C1 | C2 | 119.6° | 109.5° |
| O | C1 | C9 | 112.2° | 109.4° |
| O | C1 | H | 105.2° | 109.5° |
| C1 | C2 | O1 | 118.1° | 120.0° |
| C1 | C2 | N | 120.2° | 120.0° |
| C2 | C1 | C9 | 109.9° | 109.5° |
| C2 | C1 | H | 104.1° | 109.5° |
| O1 | C2 | N | 121.3° | 120.0° |
| C2 | N | C3 | 127.5° | 120.6° |
| C2 | N | C8 | 118.8° | 120.6° |
| N | C3 | C4 | 111.6° | 108.8° |
| C3 | N | C8 | 113.7° | 118.8° |
| N | C3 | H5 | 108.9° | 109.6° |
| N | C3 | H6 | 108.9° | 109.7° |
| C3 | C4 | C5 | 111.0° | 109.3° |
| C3 | C4 | H7 | 109.1° | 109.5° |
| C3 | C4 | H8 | 109.1° | 109.5° |
| C4 | C3 | H5 | 109.0° | 109.6° |
| C4 | C3 | H6 | 109.0° | 109.6° |
| C4 | C5 | C6 | 109.8° | 109.5° |
| C5 | C4 | H7 | 109.1° | 109.6° |
| C5 | C4 | H8 | 109.1° | 109.5° |
| C4 | C5 | H9 | 109.4° | 109.5° |
| C4 | C5 | H10 | 109.4° | 109.4° |
| C5 | C6 | C7 | 113.6° | 109.5° |
| C5 | C6 | C8 | 106.4° | 109.3° |
| C6 | C5 | H9 | 109.4° | 109.5° |
| C6 | C5 | H10 | 109.4° | 109.4° |
| C5 | C6 | H1 | 107.8° | 109.5° |
| C6 | C7 | N1 | 115.4° | 120.0° |
| C6 | C7 | O2 | 121.1° | 120.0° |
| C7 | C6 | C8 | 112.6° | 109.5° |
| C7 | C6 | H1 | 108.2° | 109.5° |
| N1 | C7 | O2 | 123.4° | 120.0° |
| C7 | N1 | H12 | 120.0° | 120.0° |
| C7 | N1 | H11 | 120.0° | 120.0° |
| C6 | C8 | N | 109.0° | 108.8° |
| C8 | C6 | H1 | 108.1° | 109.5° |
| C6 | C8 | H13 | 109.6° | 109.5° |
| C6 | C8 | H14 | 109.6° | 109.6° |
| N | C8 | H13 | 109.6° | 109.6° |
| N | C8 | H14 | 109.6° | 109.7° |
| C1 | C9 | C10 | 119.6° | 120.0° |
| C1 | C9 | C14 | 120.2° | 120.0° |
| C9 | C1 | H | 104.2° | 109.5° |
| C9 | C10 | C11 | 120.7° | 120.0° |
| C10 | C9 | C14 | 119.5° | 120.0° |
| C9 | C10 | H15 | 119.6° | 120.0° |
| C10 | C11 | C12 | 119.9° | 120.0° |
| C11 | C10 | H15 | 119.6° | 120.0° |
| C10 | C11 | H16 | 120.0° | 120.0° |
| C11 | C12 | C13 | 119.9° | 120.0° |
| C11 | C12 | H17 | 120.0° | 120.0° |
| C12 | C11 | H16 | 120.1° | 120.0° |
| C12 | C13 | C14 | 121.5° | 120.0° |
| C12 | C13 | H18 | 119.3° | 120.0° |
| C13 | C12 | H17 | 120.0° | 120.0° |
| C13 | C14 | C9 | 118.2° | 120.0° |
| C13 | C14 | C15 | 119.3° | 120.0° |
| C14 | C13 | H18 | 119.3° | 120.0° |
| C9 | C14 | C15 | 122.5° | 120.0° |
| C14 | C15 | H20 | 109.5° | 109.4° |
| C14 | C15 | H19 | 109.5° | 109.4° |
| C14 | C15 | H21 | 109.5° | 109.5° |
| H12 | N1 | H11 | 120.0° | 120.0° |
| H7 | C4 | H8 | 109.5° | 109.5° |
| H9 | C5 | H10 | 109.4° | 109.5° |
| H13 | C8 | H14 | 109.5° | 109.6° |
| H20 | C15 | H19 | 109.5° | 109.5° |
| H20 | C15 | H21 | 109.4° | 109.5° |
| H19 | C15 | H21 | 109.5° | 109.5° |
| H5 | C3 | H6 | 109.5° | 109.6° |
| H4 | C | H3 | 109.4° | 109.5° |
| H4 | C | H2 | 109.5° | 109.4° |
| H3 | C | H2 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | O | C1 | C2 | 77.3° | 150.0° |
| C | O | C1 | C9 | 151.8° | 90.0° |
| C | O | C1 | H | 39.1° | 30.0° |
| O | C | H4 | H3 | 120.0° | 120.0° |
| O | C | H4 | H2 | 120.0° | 119.9° |
| O | C | H3 | H2 | 120.0° | 119.9° |
| O | C1 | C2 | C9 | 131.9° | 119.9° |
| O | C1 | C2 | H | 117.0° | 120.1° |
| O | C1 | C2 | O1 | 146.2° | 55.4° |
| O | C1 | C2 | N | 26.6° | 124.6° |
| O | C1 | C9 | H | 113.3° | 120.0° |
| O | C1 | C9 | C10 | 107.6° | 26.4° |
| O | C1 | C9 | C14 | 82.2° | 153.7° |
| C1 | O | C | H4 | 180.0° | 60.0° |
| C1 | O | C | H3 | 60.0° | 60.1° |
| C1 | O | C | H2 | 60.0° | 180.0° |
| C1 | C2 | O1 | N | 172.7° | 180.0° |
| C1 | C2 | N | C3 | 12.1° | 5.9° |
| C1 | C2 | N | C8 | 166.9° | 174.1° |
| C2 | C1 | C9 | H | 111.0° | 120.0° |
| C2 | C1 | C9 | C10 | 28.0° | 93.6° |
| C2 | C1 | C9 | C14 | 142.1° | 86.3° |
| O1 | C2 | N | C3 | 175.4° | 174.1° |
| O1 | C2 | N | C8 | 5.7° | 5.9° |
| O1 | C2 | C1 | C9 | 81.9° | 64.5° |
| O1 | C2 | C1 | H | 29.2° | 175.5° |
| C2 | N | C3 | C8 | 179.0° | 180.0° |
| C2 | N | C3 | C4 | 127.9° | 126.4° |
| C2 | N | C8 | C6 | 119.2° | 126.4° |
| N | C2 | C1 | C9 | 105.3° | 115.5° |
| C2 | N | C8 | H13 | 120.9° | 113.8° |
| C2 | N | C8 | H14 | 0.7° | 6.6° |
| C2 | N | C3 | H5 | 111.7° | 6.6° |
| C2 | N | C3 | H6 | 7.6° | 113.8° |
| N | C2 | C1 | H | 143.6° | 4.5° |
| N | C3 | C4 | H5 | 120.3° | 119.9° |
| N | C3 | C4 | H6 | 120.3° | 119.9° |
| N | C3 | C4 | C5 | 49.0° | 54.7° |
| C3 | N | C8 | C6 | 61.7° | 53.5° |
| N | C3 | C4 | H7 | 169.3° | 65.4° |
| N | C3 | C4 | H8 | 71.2° | 174.6° |
| C3 | N | C8 | H13 | 58.2° | 66.2° |
| C3 | N | C8 | H14 | 178.4° | 173.4° |
| N | C3 | H5 | H6 | 119.0° | 120.4° |
| C3 | C4 | C5 | H7 | 120.2° | 120.0° |
| C3 | C4 | C5 | H8 | 120.2° | 119.9° |
| C3 | C4 | C5 | C6 | 55.0° | 61.4° |
| C4 | C3 | N | C8 | 53.1° | 53.6° |
| C3 | C4 | H7 | H8 | 119.3° | 120.1° |
| C3 | C4 | C5 | H9 | 65.1° | 58.6° |
| C3 | C4 | C5 | H10 | 175.0° | 178.6° |
| C4 | C3 | H5 | H6 | 119.1° | 120.3° |
| C4 | C5 | C6 | H9 | 120.1° | 120.1° |
| C4 | C5 | C6 | H10 | 120.1° | 120.0° |
| C4 | C5 | C6 | C7 | 173.4° | 178.6° |
| C4 | C5 | C6 | C8 | 62.2° | 61.4° |
| C5 | C4 | H7 | H8 | 119.3° | 120.0° |
| C4 | C5 | H9 | H10 | 119.9° | 120.0° |
| C4 | C5 | C6 | H1 | 53.5° | 58.6° |
| C5 | C4 | C3 | H5 | 71.3° | 174.5° |
| C5 | C4 | C3 | H6 | 169.3° | 65.2° |
| C5 | C6 | C7 | C8 | 121.0° | 119.9° |
| C5 | C6 | C7 | H1 | 119.7° | 120.0° |
| C5 | C6 | C7 | N1 | 103.5° | 60.0° |
| C5 | C6 | C7 | O2 | 80.1° | 120.0° |
| C5 | C6 | C8 | H1 | 115.6° | 119.9° |
| C5 | C6 | C8 | N | 64.4° | 54.6° |
| C6 | C5 | C4 | H7 | 175.2° | 58.6° |
| C6 | C5 | C4 | H8 | 65.2° | 178.7° |
| C6 | C5 | H9 | H10 | 119.8° | 120.0° |
| C5 | C6 | C8 | H13 | 55.5° | 65.1° |
| C5 | C6 | C8 | H14 | 175.7° | 174.6° |
| C6 | C7 | N1 | O2 | 176.4° | 180.0° |
| C7 | C6 | C8 | H1 | 119.4° | 120.1° |
| C7 | C6 | C8 | N | 170.5° | 174.6° |
| C6 | C7 | N1 | H12 | 176.4° | 0.0° |
| C6 | C7 | N1 | H11 | 3.7° | 179.7° |
| C7 | C6 | C5 | H9 | 66.5° | 61.3° |
| C7 | C6 | C5 | H10 | 53.3° | 58.7° |
| C7 | C6 | C8 | H13 | 69.5° | 54.8° |
| C7 | C6 | C8 | H14 | 50.6° | 65.4° |
| N1 | C7 | C6 | C8 | 135.5° | 179.9° |
| C7 | N1 | H12 | H11 | 180.0° | 179.8° |
| N1 | C7 | C6 | H1 | 16.2° | 60.0° |
| O2 | C7 | C6 | C8 | 40.9° | 0.1° |
| O2 | C7 | N1 | H12 | 0.0° | 180.0° |
| O2 | C7 | N1 | H11 | 180.0° | 0.3° |
| O2 | C7 | C6 | H1 | 160.2° | 120.0° |
| C6 | C8 | N | H13 | 119.9° | 119.7° |
| C6 | C8 | N | H14 | 119.9° | 119.9° |
| C8 | C6 | C5 | H9 | 57.9° | 58.7° |
| C8 | C6 | C5 | H10 | 177.7° | 178.7° |
| C6 | C8 | H13 | H14 | 120.3° | 120.2° |
| N | C8 | C6 | H1 | 51.1° | 65.3° |
| N | C8 | H13 | H14 | 120.2° | 120.5° |
| C8 | N | C3 | H5 | 67.3° | 173.4° |
| C8 | N | C3 | H6 | 173.4° | 66.3° |
| C1 | C9 | C10 | C14 | 170.2° | 179.9° |
| C1 | C9 | C10 | C11 | 165.9° | 180.0° |
| C1 | C9 | C14 | C13 | 164.0° | 180.0° |
| C1 | C9 | C14 | C15 | 18.5° | 0.0° |
| C1 | C9 | C10 | H15 | 14.1° | 0.2° |
| C9 | C10 | C11 | H15 | 180.0° | 179.8° |
| C9 | C10 | C11 | C12 | 0.8° | 0.2° |
| C10 | C9 | C14 | C13 | 6.2° | 0.0° |
| C10 | C9 | C14 | C15 | 171.4° | 180.0° |
| C10 | C9 | C1 | H | 139.0° | 146.4° |
| C9 | C10 | C11 | H16 | 179.3° | 179.7° |
| C10 | C11 | C12 | H16 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 3.8° | 0.5° |
| C11 | C10 | C9 | C14 | 4.3° | 0.1° |
| C10 | C11 | C12 | H17 | 176.1° | 180.0° |
| C11 | C12 | C13 | H17 | 180.0° | 179.5° |
| C11 | C12 | C13 | C14 | 1.8° | 0.5° |
| C12 | C11 | C10 | H15 | 179.2° | 180.0° |
| C11 | C12 | C13 | H18 | 178.2° | 179.8° |
| C12 | C13 | C14 | H18 | 180.0° | 179.7° |
| C12 | C13 | C14 | C9 | 3.2° | 0.3° |
| C12 | C13 | C14 | C15 | 174.4° | 179.8° |
| C13 | C12 | C11 | H16 | 176.2° | 179.4° |
| C13 | C14 | C9 | C15 | 177.6° | 180.0° |
| C13 | C14 | C15 | H20 | 88.8° | 95.8° |
| C13 | C14 | C15 | H19 | 151.2° | 144.2° |
| C13 | C14 | C15 | H21 | 31.2° | 24.2° |
| C14 | C13 | C12 | H17 | 178.2° | 180.0° |
| C14 | C9 | C10 | H15 | 175.7° | 179.7° |
| C9 | C14 | C13 | H18 | 176.8° | 180.0° |
| C9 | C14 | C15 | H20 | 88.7° | 84.2° |
| C9 | C14 | C15 | H19 | 31.3° | 35.8° |
| C9 | C14 | C15 | H21 | 151.3° | 155.7° |
| C14 | C9 | C1 | H | 31.1° | 33.7° |
| C15 | C14 | C13 | H18 | 5.6° | 0.1° |
| C14 | C15 | H20 | H19 | 120.0° | 120.0° |
| C14 | C15 | H20 | H21 | 120.0° | 120.0° |
| C14 | C15 | H19 | H21 | 120.0° | 120.0° |
| H7 | C4 | C5 | H9 | 55.2° | 178.6° |
| H7 | C4 | C5 | H10 | 64.7° | 61.4° |
| H7 | C4 | C3 | H5 | 49.0° | 54.5° |
| H7 | C4 | C3 | H6 | 70.4° | 174.7° |
| H8 | C4 | C5 | H9 | 174.7° | 61.3° |
| H8 | C4 | C5 | H10 | 54.8° | 58.7° |
| H8 | C4 | C3 | H5 | 168.5° | 65.6° |
| H8 | C4 | C3 | H6 | 49.1° | 54.7° |
| H9 | C5 | C6 | H1 | 173.6° | 178.7° |
| H10 | C5 | C6 | H1 | 66.5° | 61.4° |
| H1 | C6 | C8 | H13 | 171.1° | 174.9° |
| H1 | C6 | C8 | H14 | 68.8° | 54.7° |
| H15 | C10 | C11 | H16 | 0.7° | 0.1° |
| H18 | C13 | C12 | H17 | 1.8° | 0.3° |
| H20 | C15 | H19 | H21 | 120.0° | 120.1° |
| H4 | C | H3 | H2 | 120.0° | 120.0° |
| H17 | C12 | C11 | H16 | 3.8° | 0.1° |
