A1BDH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.51Å | 1.50Å | |
| C1 | O | doub | 1.21Å | 1.23Å | |
| N | C1 | sing | 1.35Å | 1.33Å | |
| C2 | N | sing | 1.47Å | 1.45Å | |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| O1 | C3 | sing | 1.43Å | 1.44Å | |
| C3 | C4 | sing | 1.54Å | 1.53Å | |
| C4 | C5 | sing | 1.54Å | 1.52Å | |
| C5 | C6 | sing | 1.54Å | 1.52Å | |
| C6 | C7 | sing | 1.55Å | 1.52Å | |
| C7 | C3 | sing | 1.55Å | 1.53Å | |
| 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 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C7 | H14 | sing | 1.09Å | 1.10Å | |
| N | H3 | sing | 0.97Å | 1.00Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| O1 | H6 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | O | 121.9° | 120.0° |
| C | C1 | N | 116.4° | 120.0° |
| C1 | C | H2 | 109.5° | 109.5° |
| C1 | C | H | 109.5° | 109.5° |
| C1 | C | H1 | 109.5° | 109.4° |
| O | C1 | N | 121.7° | 119.9° |
| C1 | N | C2 | 125.4° | 120.0° |
| C1 | N | H3 | 117.3° | 120.0° |
| N | C2 | C3 | 112.6° | 109.5° |
| C2 | N | H3 | 117.3° | 120.0° |
| N | C2 | H5 | 108.7° | 109.5° |
| N | C2 | H4 | 108.7° | 109.4° |
| C2 | C3 | O1 | 108.7° | 110.5° |
| C2 | C3 | C4 | 114.0° | 110.5° |
| C2 | C3 | C7 | 111.9° | 110.5° |
| C3 | C2 | H5 | 108.7° | 109.5° |
| C3 | C2 | H4 | 108.6° | 109.5° |
| O1 | C3 | C4 | 109.7° | 110.6° |
| O1 | C3 | C7 | 108.8° | 110.5° |
| C3 | O1 | H6 | 109.5° | 114.0° |
| C3 | C4 | C5 | 105.2° | 106.6° |
| C4 | C3 | C7 | 103.5° | 104.2° |
| C3 | C4 | H7 | 110.5° | 110.1° |
| C3 | C4 | H8 | 110.5° | 110.1° |
| C4 | C5 | C6 | 107.2° | 106.6° |
| C5 | C4 | H7 | 110.6° | 110.0° |
| C5 | C4 | H8 | 110.6° | 110.0° |
| C4 | C5 | H9 | 110.0° | 110.0° |
| C4 | C5 | H10 | 110.0° | 110.0° |
| C5 | C6 | C7 | 106.5° | 104.2° |
| C6 | C5 | H9 | 110.1° | 110.0° |
| C6 | C5 | H10 | 110.0° | 110.1° |
| C5 | C6 | H11 | 110.2° | 110.5° |
| C5 | C6 | H12 | 110.2° | 110.5° |
| C6 | C7 | C3 | 104.7° | 102.8° |
| C7 | C6 | H11 | 110.2° | 110.5° |
| C7 | C6 | H12 | 110.2° | 110.5° |
| C6 | C7 | H13 | 110.7° | 110.8° |
| C6 | C7 | H14 | 110.7° | 110.8° |
| C3 | C7 | H13 | 110.7° | 110.8° |
| C3 | C7 | H14 | 110.6° | 110.7° |
| H7 | C4 | H8 | 109.5° | 110.0° |
| H9 | C5 | H10 | 109.5° | 110.1° |
| H11 | C6 | H12 | 109.5° | 110.5° |
| H13 | C7 | H14 | 109.5° | 110.8° |
| H2 | C | H | 109.5° | 109.4° |
| H2 | C | H1 | 109.5° | 109.5° |
| H | C | H1 | 109.5° | 109.5° |
| H5 | C2 | H4 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | O | N | 179.3° | 180.0° |
| C | C1 | N | C2 | 13.6° | 180.0° |
| C | C1 | N | H3 | 166.4° | 0.0° |
| C1 | C | H2 | H | 120.0° | 120.0° |
| C1 | C | H2 | H1 | 120.0° | 120.0° |
| C1 | C | H | H1 | 120.0° | 120.0° |
| O | C1 | N | C2 | 167.1° | 0.0° |
| O | C1 | N | H3 | 12.9° | 180.0° |
| O | C1 | C | H2 | 0.0° | 180.0° |
| O | C1 | C | H | 120.0° | 60.0° |
| O | C1 | C | H1 | 120.0° | 60.0° |
| C1 | N | C2 | H3 | 180.0° | 180.0° |
| C1 | N | C2 | C3 | 142.8° | 180.0° |
| N | C1 | C | H2 | 179.3° | 0.0° |
| N | C1 | C | H | 59.4° | 120.0° |
| N | C1 | C | H1 | 60.6° | 120.0° |
| C1 | N | C2 | H5 | 96.8° | 60.0° |
| C1 | N | C2 | H4 | 22.3° | 60.0° |
| N | C2 | C3 | H5 | 120.5° | 120.0° |
| N | C2 | C3 | H4 | 120.5° | 120.0° |
| N | C2 | C3 | O1 | 65.6° | 62.5° |
| N | C2 | C3 | C4 | 57.1° | 60.2° |
| N | C2 | C3 | C7 | 174.2° | 175.0° |
| N | C2 | H5 | H4 | 118.6° | 119.9° |
| C2 | C3 | O1 | C4 | 125.3° | 122.6° |
| C2 | C3 | O1 | C7 | 122.2° | 122.5° |
| C2 | C3 | C4 | C7 | 121.8° | 118.7° |
| C2 | C3 | C4 | C5 | 89.5° | 142.3° |
| C2 | C3 | C7 | C6 | 87.2° | 156.6° |
| C2 | C3 | C4 | H7 | 29.8° | 98.5° |
| C2 | C3 | C4 | H8 | 151.1° | 23.0° |
| C2 | C3 | C7 | H13 | 32.0° | 38.3° |
| C2 | C3 | C7 | H14 | 153.5° | 85.1° |
| C3 | C2 | N | H3 | 37.2° | 0.0° |
| C3 | C2 | H5 | H4 | 118.5° | 120.1° |
| C2 | C3 | O1 | H6 | 180.0° | 57.4° |
| O1 | C3 | C4 | C7 | 116.0° | 118.7° |
| O1 | C3 | C4 | C5 | 148.3° | 95.1° |
| O1 | C3 | C7 | C6 | 152.6° | 80.8° |
| O1 | C3 | C4 | H7 | 92.4° | 24.2° |
| O1 | C3 | C4 | H8 | 29.0° | 145.6° |
| O1 | C3 | C7 | H13 | 88.2° | 160.8° |
| O1 | C3 | C7 | H14 | 33.3° | 37.5° |
| O1 | C3 | C2 | H5 | 54.9° | 57.5° |
| O1 | C3 | C2 | H4 | 173.9° | 177.6° |
| C3 | C4 | C5 | H7 | 119.3° | 119.3° |
| C3 | C4 | C5 | H8 | 119.3° | 119.4° |
| C3 | C4 | C5 | C6 | 16.6° | 0.0° |
| C4 | C3 | C7 | C6 | 35.9° | 38.0° |
| C3 | C4 | H7 | H8 | 122.0° | 121.5° |
| C3 | C4 | C5 | H9 | 103.0° | 119.3° |
| C3 | C4 | C5 | H10 | 136.3° | 119.3° |
| C4 | C3 | C7 | H13 | 155.2° | 80.4° |
| C4 | C3 | C7 | H14 | 83.3° | 156.3° |
| C4 | C3 | C2 | H5 | 177.6° | 179.8° |
| C4 | C3 | C2 | H4 | 63.4° | 59.7° |
| C4 | C3 | O1 | H6 | 54.8° | 65.2° |
| C4 | C5 | C6 | H9 | 119.6° | 119.3° |
| C4 | C5 | C6 | H10 | 119.6° | 119.3° |
| C4 | C5 | C6 | C7 | 5.7° | 23.6° |
| C5 | C4 | C3 | C7 | 32.3° | 23.6° |
| C5 | C4 | H7 | H8 | 122.0° | 121.4° |
| C4 | C5 | H9 | H10 | 121.0° | 121.4° |
| C4 | C5 | C6 | H11 | 113.8° | 142.3° |
| C4 | C5 | C6 | H12 | 125.2° | 95.1° |
| C5 | C6 | C7 | H11 | 119.5° | 118.7° |
| C5 | C6 | C7 | H12 | 119.5° | 118.7° |
| C5 | C6 | C7 | C3 | 25.9° | 37.9° |
| C6 | C5 | C4 | H7 | 135.9° | 119.3° |
| C6 | C5 | C4 | H8 | 102.7° | 119.3° |
| C6 | C5 | H9 | H10 | 121.1° | 121.4° |
| C5 | C6 | H11 | H12 | 121.4° | 122.6° |
| C5 | C6 | C7 | H13 | 145.2° | 80.4° |
| C5 | C6 | C7 | H14 | 93.3° | 156.2° |
| C6 | C7 | C3 | H13 | 119.3° | 118.3° |
| C6 | C7 | C3 | H14 | 119.2° | 118.3° |
| C7 | C6 | C5 | H9 | 125.3° | 95.7° |
| C7 | C6 | C5 | H10 | 113.9° | 142.9° |
| C7 | C6 | H11 | H12 | 121.3° | 122.6° |
| C6 | C7 | H13 | H14 | 122.2° | 123.4° |
| C7 | C3 | C4 | H7 | 151.6° | 142.9° |
| C7 | C3 | C4 | H8 | 87.0° | 95.7° |
| C3 | C7 | C6 | H11 | 93.6° | 156.7° |
| C3 | C7 | C6 | H12 | 145.4° | 80.7° |
| C3 | C7 | H13 | H14 | 122.2° | 123.3° |
| C7 | C3 | C2 | H5 | 65.4° | 65.0° |
| C7 | C3 | C2 | H4 | 53.7° | 55.0° |
| C7 | C3 | O1 | H6 | 57.8° | 180.0° |
| H7 | C4 | C5 | H9 | 16.3° | 121.4° |
| H7 | C4 | C5 | H10 | 104.4° | 0.0° |
| H8 | C4 | C5 | H9 | 137.7° | 0.0° |
| H8 | C4 | C5 | H10 | 17.0° | 121.4° |
| H9 | C5 | C6 | H11 | 5.8° | 23.0° |
| H9 | C5 | C6 | H12 | 115.1° | 145.6° |
| H10 | C5 | C6 | H11 | 126.6° | 98.4° |
| H10 | C5 | C6 | H12 | 5.6° | 24.2° |
| H11 | C6 | C7 | H13 | 25.6° | 38.3° |
| H11 | C6 | C7 | H14 | 147.2° | 85.1° |
| H12 | C6 | C7 | H13 | 95.3° | 160.9° |
| H12 | C6 | C7 | H14 | 26.2° | 37.5° |
| H3 | N | C2 | H5 | 83.2° | 120.0° |
| H3 | N | C2 | H4 | 157.7° | 120.0° |
| H2 | C | H | H1 | 120.0° | 120.1° |
