A1BOR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C | sing | 1.35Å | 1.32Å | |
| O | C | doub | 1.21Å | 1.24Å | |
| C | C1 | sing | 1.51Å | 1.52Å | |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C3 | C4 | sing | 1.50Å | 1.51Å | |
| C4 | O1 | doub | 1.21Å | 1.22Å | |
| N1 | C4 | sing | 1.33Å | 1.36Å | |
| C5 | N1 | sing | 1.47Å | 1.46Å | |
| C6 | C5 | sing | 1.51Å | 1.51Å | |
| C6 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.38Å | Aromatic |
| C11 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| O2 | C11 | sing | 1.36Å | 1.38Å | |
| C12 | O2 | sing | 1.44Å | 1.44Å | |
| O3 | C12 | sing | 1.44Å | 1.44Å | |
| C10 | O3 | sing | 1.37Å | 1.38Å | |
| C13 | N1 | sing | 1.46Å | 1.47Å | |
| C1 | C13 | sing | 1.53Å | 1.53Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.08Å | 1.08Å | |
| C8 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H | sing | 1.09Å | 1.10Å | |
| N | H1 | sing | 0.97Å | 1.00Å | |
| N | H2 | sing | 0.97Å | 1.00Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C | O | 122.9° | 120.0° |
| N | C | C1 | 115.9° | 120.0° |
| C | N | H1 | 120.0° | 120.1° |
| C | N | H2 | 120.0° | 120.0° |
| O | C | C1 | 121.2° | 120.0° |
| C | C1 | C2 | 112.2° | 109.6° |
| C | C1 | C13 | 107.2° | 109.8° |
| C | C1 | H | 109.5° | 109.7° |
| C1 | C2 | C3 | 110.7° | 108.7° |
| C2 | C1 | C13 | 109.2° | 109.0° |
| C1 | C2 | H4 | 109.1° | 109.3° |
| C1 | C2 | H3 | 109.2° | 109.8° |
| C2 | C1 | H | 109.3° | 109.6° |
| C2 | C3 | C4 | 116.6° | 109.9° |
| C2 | C3 | H6 | 107.7° | 109.4° |
| C2 | C3 | H5 | 107.7° | 109.3° |
| C3 | C2 | H4 | 109.2° | 109.7° |
| C3 | C2 | H3 | 109.2° | 109.7° |
| C3 | C4 | O1 | 120.1° | 118.2° |
| C3 | C4 | N1 | 117.5° | 123.5° |
| C4 | C3 | H6 | 107.7° | 109.4° |
| C4 | C3 | H5 | 107.7° | 109.4° |
| O1 | C4 | N1 | 122.3° | 118.3° |
| C4 | N1 | C5 | 119.3° | 117.9° |
| C4 | N1 | C13 | 127.2° | 124.1° |
| N1 | C5 | C6 | 114.3° | 109.5° |
| C5 | N1 | C13 | 113.2° | 117.9° |
| N1 | C5 | H7 | 108.2° | 109.5° |
| N1 | C5 | H8 | 108.3° | 109.5° |
| C5 | C6 | C7 | 122.6° | 120.0° |
| C5 | C6 | C11 | 119.8° | 120.0° |
| C6 | C5 | H7 | 108.2° | 109.5° |
| C6 | C5 | H8 | 108.3° | 109.5° |
| C6 | C7 | C8 | 121.1° | 120.1° |
| C7 | C6 | C11 | 117.5° | 120.0° |
| C6 | C7 | H9 | 119.5° | 120.0° |
| C7 | C8 | C9 | 120.6° | 120.2° |
| C8 | C7 | H9 | 119.4° | 119.9° |
| C7 | C8 | H10 | 119.7° | 119.9° |
| C8 | C9 | C10 | 118.1° | 120.1° |
| C9 | C8 | H10 | 119.7° | 119.9° |
| C8 | C9 | H11 | 120.9° | 120.0° |
| C9 | C10 | C11 | 121.6° | 119.8° |
| C9 | C10 | O3 | 128.6° | 131.6° |
| C10 | C9 | H11 | 121.0° | 119.9° |
| C10 | C11 | C6 | 121.0° | 119.8° |
| C10 | C11 | O2 | 110.7° | 108.6° |
| C11 | C10 | O3 | 109.8° | 108.6° |
| C6 | C11 | O2 | 127.6° | 131.5° |
| C11 | O2 | C12 | 105.2° | 105.5° |
| O2 | C12 | O3 | 108.6° | 103.7° |
| O2 | C12 | H12 | 109.7° | 110.6° |
| O2 | C12 | H13 | 109.7° | 110.6° |
| C12 | O3 | C10 | 105.6° | 105.5° |
| O3 | C12 | H12 | 109.7° | 110.6° |
| O3 | C12 | H13 | 109.7° | 110.7° |
| N1 | C13 | C1 | 111.3° | 110.4° |
| N1 | C13 | H15 | 109.0° | 109.3° |
| N1 | C13 | H14 | 109.0° | 109.3° |
| C1 | C13 | H15 | 109.0° | 109.3° |
| C1 | C13 | H14 | 109.0° | 109.1° |
| C13 | C1 | H | 109.4° | 109.1° |
| H7 | C5 | H8 | 109.5° | 109.5° |
| H15 | C13 | H14 | 109.5° | 109.3° |
| H6 | C3 | H5 | 109.5° | 109.4° |
| H4 | C2 | H3 | 109.4° | 109.7° |
| H1 | N | H2 | 120.0° | 119.9° |
| H12 | C12 | H13 | 109.5° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C | O | C1 | 177.6° | 179.9° |
| N | C | C1 | C2 | 114.7° | 60.0° |
| N | C | C1 | C13 | 125.4° | 179.7° |
| N | C | C1 | H | 6.8° | 60.5° |
| C | N | H1 | H2 | 180.0° | 180.0° |
| O | C | C1 | C2 | 67.5° | 120.0° |
| O | C | C1 | C13 | 52.4° | 0.3° |
| O | C | C1 | H | 171.0° | 119.6° |
| O | C | N | H1 | 0.0° | 180.0° |
| O | C | N | H2 | 180.0° | 0.1° |
| C | C1 | C2 | C13 | 118.7° | 120.2° |
| C | C1 | C2 | H | 121.7° | 120.5° |
| C | C1 | C2 | C3 | 177.5° | 172.7° |
| C | C1 | C13 | N1 | 171.8° | 170.5° |
| C | C1 | C13 | H | 118.6° | 120.3° |
| C | C1 | C13 | H15 | 67.9° | 69.2° |
| C | C1 | C13 | H14 | 51.6° | 50.3° |
| C | C1 | C2 | H4 | 62.3° | 67.6° |
| C | C1 | C2 | H3 | 57.3° | 52.7° |
| C1 | C | N | H1 | 177.8° | 0.0° |
| C1 | C | N | H2 | 2.2° | 180.0° |
| C1 | C2 | C3 | H4 | 120.2° | 119.4° |
| C1 | C2 | C3 | H3 | 120.2° | 120.0° |
| C1 | C2 | C3 | C4 | 39.7° | 48.6° |
| C2 | C1 | C13 | N1 | 50.1° | 50.5° |
| C2 | C1 | C13 | H | 119.6° | 119.7° |
| C2 | C1 | C13 | H15 | 170.4° | 170.8° |
| C2 | C1 | C13 | H14 | 70.2° | 69.7° |
| C1 | C2 | C3 | H6 | 81.3° | 168.7° |
| C1 | C2 | C3 | H5 | 160.7° | 71.5° |
| C1 | C2 | H4 | H3 | 119.4° | 120.4° |
| C2 | C3 | C4 | H6 | 121.0° | 120.1° |
| C2 | C3 | C4 | H5 | 121.0° | 120.1° |
| C2 | C3 | C4 | O1 | 165.6° | 162.4° |
| C2 | C3 | C4 | N1 | 11.4° | 17.6° |
| C3 | C2 | C1 | C13 | 58.8° | 67.1° |
| C2 | C3 | H6 | H5 | 116.8° | 119.7° |
| C3 | C2 | H4 | H3 | 119.5° | 120.6° |
| C3 | C2 | C1 | H | 60.9° | 52.2° |
| C3 | C4 | O1 | N1 | 176.9° | 180.0° |
| C3 | C4 | N1 | C5 | 177.0° | 177.8° |
| C3 | C4 | N1 | C13 | 3.2° | 2.5° |
| C4 | C3 | H6 | H5 | 116.8° | 119.8° |
| C4 | C3 | C2 | H4 | 159.9° | 70.8° |
| C4 | C3 | C2 | H3 | 80.5° | 168.6° |
| O1 | C4 | N1 | C5 | 0.1° | 2.2° |
| O1 | C4 | N1 | C13 | 173.8° | 177.5° |
| O1 | C4 | C3 | H6 | 73.3° | 42.3° |
| O1 | C4 | C3 | H5 | 44.6° | 77.5° |
| C4 | N1 | C5 | C13 | 174.6° | 179.7° |
| C4 | N1 | C5 | C6 | 91.7° | 90.0° |
| C4 | N1 | C13 | C1 | 23.5° | 19.1° |
| C4 | N1 | C5 | H7 | 29.0° | 150.0° |
| C4 | N1 | C5 | H8 | 147.6° | 30.0° |
| C4 | N1 | C13 | H15 | 143.8° | 139.4° |
| C4 | N1 | C13 | H14 | 96.8° | 101.0° |
| N1 | C4 | C3 | H6 | 109.6° | 137.7° |
| N1 | C4 | C3 | H5 | 132.5° | 102.5° |
| N1 | C5 | C6 | H7 | 120.7° | 120.0° |
| N1 | C5 | C6 | H8 | 120.7° | 120.0° |
| N1 | C5 | C6 | C7 | 4.0° | 100.0° |
| N1 | C5 | C6 | C11 | 172.8° | 79.7° |
| C5 | N1 | C13 | C1 | 162.4° | 161.2° |
| N1 | C5 | H7 | H8 | 117.8° | 120.0° |
| C5 | N1 | C13 | H15 | 42.2° | 40.9° |
| C5 | N1 | C13 | H14 | 77.3° | 78.7° |
| C5 | C6 | C7 | C11 | 176.9° | 179.7° |
| C5 | C6 | C7 | C8 | 176.3° | 180.0° |
| C5 | C6 | C11 | C10 | 174.3° | 180.0° |
| C5 | C6 | C11 | O2 | 4.4° | 0.1° |
| C6 | C5 | N1 | C13 | 93.7° | 89.7° |
| C6 | C5 | H7 | H8 | 117.8° | 120.0° |
| C5 | C6 | C7 | H9 | 3.6° | 0.1° |
| C6 | C7 | C8 | H9 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 1.5° | 0.1° |
| C7 | C6 | C11 | C10 | 2.7° | 0.3° |
| C7 | C6 | C11 | O2 | 172.6° | 179.8° |
| C7 | C6 | C5 | H7 | 124.7° | 140.1° |
| C7 | C6 | C5 | H8 | 116.7° | 20.0° |
| C6 | C7 | C8 | H10 | 178.5° | 180.0° |
| C7 | C8 | C9 | H10 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 1.4° | 0.2° |
| C8 | C7 | C6 | C11 | 0.6° | 0.4° |
| C7 | C8 | C9 | H11 | 178.6° | 180.0° |
| C8 | C9 | C10 | H11 | 180.0° | 179.8° |
| C8 | C9 | C10 | C11 | 0.8° | 0.2° |
| C8 | C9 | C10 | O3 | 176.6° | 179.8° |
| C9 | C8 | C7 | H9 | 178.5° | 180.0° |
| C9 | C10 | C11 | O3 | 177.8° | 180.0° |
| C9 | C10 | C11 | C6 | 2.9° | 0.0° |
| C9 | C10 | C11 | O2 | 174.3° | 180.0° |
| C9 | C10 | O3 | C12 | 176.5° | 162.7° |
| C10 | C9 | C8 | H10 | 178.6° | 179.7° |
| C10 | C11 | C6 | O2 | 169.9° | 179.9° |
| C10 | C11 | O2 | C12 | 4.2° | 17.3° |
| C11 | C10 | O3 | C12 | 1.2° | 17.3° |
| C11 | C10 | C9 | H11 | 179.2° | 180.0° |
| C6 | C11 | O2 | C12 | 175.0° | 162.8° |
| C6 | C11 | C10 | O3 | 174.9° | 180.0° |
| C11 | C6 | C5 | H7 | 52.1° | 40.3° |
| C11 | C6 | C5 | H8 | 66.4° | 160.3° |
| C11 | C6 | C7 | H9 | 179.5° | 179.8° |
| C11 | O2 | C12 | O3 | 3.4° | 27.2° |
| O2 | C11 | C10 | O3 | 3.5° | 0.0° |
| C11 | O2 | C12 | H12 | 123.3° | 91.4° |
| C11 | O2 | C12 | H13 | 116.5° | 145.8° |
| O2 | C12 | O3 | H12 | 119.8° | 118.6° |
| O2 | C12 | O3 | H13 | 119.9° | 118.6° |
| O2 | C12 | O3 | C10 | 1.4° | 27.2° |
| O2 | C12 | H12 | H13 | 120.4° | 122.8° |
| O3 | C12 | H12 | H13 | 120.4° | 122.9° |
| C10 | O3 | C12 | H12 | 121.3° | 91.4° |
| C10 | O3 | C12 | H13 | 118.4° | 145.8° |
| O3 | C10 | C9 | H11 | 3.4° | 0.0° |
| N1 | C13 | C1 | H15 | 120.3° | 120.3° |
| N1 | C13 | C1 | H14 | 120.3° | 120.2° |
| C13 | N1 | C5 | H7 | 145.6° | 30.3° |
| C13 | N1 | C5 | H8 | 27.0° | 150.3° |
| N1 | C13 | H15 | H14 | 119.1° | 119.6° |
| N1 | C13 | C1 | H | 69.5° | 69.2° |
| C1 | C13 | H15 | H14 | 119.2° | 119.4° |
| C13 | C1 | C2 | H4 | 179.0° | 52.6° |
| C13 | C1 | C2 | H3 | 61.4° | 172.9° |
| H9 | C7 | C8 | H10 | 1.5° | 0.1° |
| H10 | C8 | C9 | H11 | 1.4° | 0.1° |
| H15 | C13 | C1 | H | 50.8° | 51.1° |
| H14 | C13 | C1 | H | 170.2° | 170.6° |
| H6 | C3 | C2 | H4 | 38.9° | 49.3° |
| H6 | C3 | C2 | H3 | 158.5° | 71.3° |
| H5 | C3 | C2 | H4 | 79.1° | 169.1° |
| H5 | C3 | C2 | H3 | 40.5° | 48.5° |
| H4 | C2 | C1 | H | 59.3° | 171.9° |
| H3 | C2 | C1 | H | 178.9° | 67.8° |
