A1BWD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.21Å | 1.24Å | |
| O3 | C6 | sing | 1.43Å | 1.42Å | |
| C3 | C4 | sing | 1.53Å | 1.51Å | |
| C3 | C2 | sing | 1.51Å | 1.52Å | |
| C4 | C1 | sing | 1.51Å | 1.51Å | |
| C1 | N1 | sing | 1.35Å | 1.34Å | |
| O2 | C2 | doub | 1.21Å | 1.25Å | |
| C2 | O4 | sing | 1.34Å | 1.25Å | |
| C6 | C5 | sing | 1.53Å | 1.51Å | |
| N1 | C5 | sing | 1.46Å | 1.47Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| O3 | H9 | sing | 0.97Å | 0.95Å | |
| O4 | H10 | sing | 0.97Å | 0.95Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C4 | 120.5° | 120.0° |
| O1 | C1 | N1 | 121.9° | 120.0° |
| O3 | C6 | C5 | 117.1° | 109.5° |
| O3 | C6 | H6 | 107.5° | 109.5° |
| O3 | C6 | H7 | 107.6° | 109.4° |
| C6 | O3 | H9 | 109.5° | 114.0° |
| C4 | C3 | C2 | 113.8° | 109.5° |
| C3 | C4 | C1 | 110.7° | 109.5° |
| C3 | C4 | H2 | 109.2° | 109.5° |
| C3 | C4 | H3 | 109.2° | 109.5° |
| C4 | C3 | H8 | 108.4° | 109.4° |
| C4 | C3 | H11 | 108.4° | 109.4° |
| C3 | C2 | O2 | 118.5° | 120.0° |
| C3 | C2 | O4 | 118.3° | 120.0° |
| C2 | C3 | H8 | 108.4° | 109.5° |
| C2 | C3 | H11 | 108.4° | 109.5° |
| C4 | C1 | N1 | 117.4° | 120.0° |
| C1 | C4 | H2 | 109.1° | 109.5° |
| C1 | C4 | H3 | 109.2° | 109.4° |
| C1 | N1 | C5 | 124.5° | 120.0° |
| C1 | N1 | H1 | 117.8° | 120.0° |
| O2 | C2 | O4 | 123.2° | 119.9° |
| C2 | O4 | H10 | 109.5° | 117.0° |
| C6 | C5 | N1 | 115.3° | 109.5° |
| C6 | C5 | H4 | 108.0° | 109.4° |
| C6 | C5 | H5 | 108.0° | 109.5° |
| C5 | C6 | H6 | 107.5° | 109.5° |
| C5 | C6 | H7 | 107.5° | 109.4° |
| C5 | N1 | H1 | 117.7° | 120.1° |
| N1 | C5 | H4 | 108.0° | 109.5° |
| N1 | C5 | H5 | 108.0° | 109.5° |
| H2 | C4 | H3 | 109.5° | 109.5° |
| H4 | C5 | H5 | 109.5° | 109.5° |
| H6 | C6 | H7 | 109.5° | 109.5° |
| H8 | C3 | H11 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C4 | C3 | 79.2° | 0.1° |
| O1 | C1 | C4 | N1 | 176.2° | 179.9° |
| O1 | C1 | N1 | C5 | 13.2° | 0.1° |
| O1 | C1 | N1 | H1 | 166.9° | 179.7° |
| O1 | C1 | C4 | H2 | 41.0° | 120.0° |
| O1 | C1 | C4 | H3 | 160.7° | 120.1° |
| O3 | C6 | C5 | H6 | 121.1° | 120.0° |
| O3 | C6 | C5 | H7 | 121.1° | 119.9° |
| O3 | C6 | C5 | N1 | 18.1° | 64.9° |
| O3 | C6 | C5 | H4 | 102.7° | 55.0° |
| O3 | C6 | C5 | H5 | 139.0° | 175.0° |
| O3 | C6 | H6 | H7 | 116.6° | 120.0° |
| C4 | C3 | C2 | H8 | 120.6° | 120.0° |
| C4 | C3 | C2 | H11 | 120.6° | 120.0° |
| C3 | C4 | C1 | H2 | 120.2° | 120.0° |
| C3 | C4 | C1 | H3 | 120.2° | 120.0° |
| C3 | C4 | C1 | N1 | 97.0° | 180.0° |
| C4 | C3 | C2 | O2 | 50.7° | 0.0° |
| C4 | C3 | C2 | O4 | 129.2° | 180.0° |
| C3 | C4 | H2 | H3 | 119.4° | 120.0° |
| C4 | C3 | H8 | H11 | 118.0° | 119.9° |
| C2 | C3 | C4 | C1 | 156.4° | 180.0° |
| C3 | C2 | O2 | O4 | 180.0° | 179.9° |
| C2 | C3 | C4 | H2 | 83.5° | 60.0° |
| C2 | C3 | C4 | H3 | 36.2° | 60.0° |
| C2 | C3 | H8 | H11 | 118.0° | 120.1° |
| C3 | C2 | O4 | H10 | 180.0° | 180.0° |
| C4 | C1 | N1 | C5 | 163.0° | 180.0° |
| C4 | C1 | N1 | H1 | 17.0° | 0.2° |
| C1 | C4 | H2 | H3 | 119.5° | 120.0° |
| C1 | C4 | C3 | H8 | 83.0° | 59.9° |
| C1 | C4 | C3 | H11 | 35.7° | 60.0° |
| C1 | N1 | C5 | C6 | 70.4° | 179.7° |
| C1 | N1 | C5 | H1 | 180.0° | 179.8° |
| N1 | C1 | C4 | H2 | 142.8° | 60.0° |
| N1 | C1 | C4 | H3 | 23.1° | 60.0° |
| C1 | N1 | C5 | H4 | 50.5° | 59.8° |
| C1 | N1 | C5 | H5 | 168.7° | 60.3° |
| O2 | C2 | C3 | H8 | 69.9° | 120.0° |
| O2 | C2 | O4 | H10 | 0.0° | 0.1° |
| O2 | C2 | C3 | H11 | 171.4° | 120.0° |
| O4 | C2 | C3 | H8 | 110.1° | 60.0° |
| O4 | C2 | C3 | H11 | 8.6° | 60.0° |
| C6 | C5 | N1 | H4 | 120.8° | 119.9° |
| C6 | C5 | N1 | H5 | 120.9° | 120.0° |
| C6 | C5 | N1 | H1 | 109.6° | 0.1° |
| C6 | C5 | H4 | H5 | 117.4° | 120.0° |
| C5 | C6 | H6 | H7 | 116.5° | 120.0° |
| C5 | C6 | O3 | H9 | 28.5° | 180.0° |
| N1 | C5 | H4 | H5 | 117.3° | 120.1° |
| N1 | C5 | C6 | H6 | 139.2° | 175.0° |
| N1 | C5 | C6 | H7 | 103.0° | 55.0° |
| H1 | N1 | C5 | H4 | 129.5° | 120.0° |
| H1 | N1 | C5 | H5 | 11.2° | 120.0° |
| H2 | C4 | C3 | H8 | 37.2° | 180.0° |
| H2 | C4 | C3 | H11 | 155.9° | 60.0° |
| H3 | C4 | C3 | H8 | 156.8° | 60.0° |
| H3 | C4 | C3 | H11 | 84.4° | 180.0° |
| H4 | C5 | C6 | H6 | 18.4° | 65.0° |
| H4 | C5 | C6 | H7 | 136.2° | 174.9° |
| H5 | C5 | C6 | H6 | 99.9° | 55.0° |
| H5 | C5 | C6 | H7 | 17.9° | 65.1° |
| H6 | C6 | O3 | H9 | 92.6° | 60.0° |
| H7 | C6 | O3 | H9 | 149.6° | 60.0° |
