VWM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C2 | O1 | doub | 1.21Å | 1.23Å | |
| C2 | N1 | sing | 1.35Å | 1.36Å | |
| N1 | C3 | sing | 1.47Å | 1.48Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C5 | C6 | sing | 1.53Å | 1.54Å | |
| C6 | O2 | sing | 1.43Å | 1.44Å | |
| C6 | C7 | sing | 1.53Å | 1.54Å | |
| C6 | C8 | sing | 1.51Å | 1.53Å | |
| C8 | O3 | doub | 1.21Å | 1.21Å | |
| C8 | O4 | sing | 1.34Å | 1.21Å | |
| N1 | C7 | sing | 1.47Å | 1.46Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| O2 | H10 | sing | 0.97Å | 0.95Å | |
| O4 | H13 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | O1 | 119.2° | 120.0° |
| C1 | C2 | N1 | 119.5° | 120.0° |
| C2 | C1 | H2 | 109.5° | 109.4° |
| C2 | C1 | H1 | 109.5° | 109.4° |
| C2 | C1 | H3 | 109.4° | 109.5° |
| O1 | C2 | N1 | 121.3° | 120.0° |
| C2 | N1 | C3 | 127.7° | 120.6° |
| C2 | N1 | C7 | 121.0° | 120.7° |
| N1 | C3 | C4 | 111.7° | 108.8° |
| C3 | N1 | C7 | 110.9° | 118.7° |
| N1 | C3 | H4 | 108.9° | 109.6° |
| N1 | C3 | H5 | 108.9° | 109.6° |
| C3 | C4 | C5 | 110.7° | 109.3° |
| C3 | C4 | H7 | 109.2° | 109.5° |
| C3 | C4 | H6 | 109.2° | 109.5° |
| C4 | C3 | H4 | 108.9° | 109.6° |
| C4 | C3 | H5 | 108.9° | 109.6° |
| C4 | C5 | C6 | 112.1° | 109.5° |
| C5 | C4 | H7 | 109.2° | 109.6° |
| C5 | C4 | H6 | 109.2° | 109.5° |
| C4 | C5 | H9 | 108.8° | 109.5° |
| C4 | C5 | H8 | 108.8° | 109.4° |
| C5 | C6 | O2 | 111.4° | 109.5° |
| C5 | C6 | C7 | 109.8° | 109.3° |
| C5 | C6 | C8 | 111.4° | 109.5° |
| C6 | C5 | H9 | 108.8° | 109.5° |
| C6 | C5 | H8 | 108.8° | 109.4° |
| O2 | C6 | C7 | 105.6° | 109.5° |
| O2 | C6 | C8 | 105.9° | 109.5° |
| C6 | O2 | H10 | 109.5° | 114.0° |
| C7 | C6 | C8 | 112.5° | 109.6° |
| C6 | C7 | N1 | 109.5° | 108.8° |
| C6 | C7 | H12 | 109.5° | 109.6° |
| C6 | C7 | H11 | 109.5° | 109.6° |
| C6 | C8 | O3 | 121.8° | 120.0° |
| C6 | C8 | O4 | 117.5° | 120.0° |
| O3 | C8 | O4 | 120.6° | 120.0° |
| C8 | O4 | H13 | 109.5° | 117.0° |
| N1 | C7 | H12 | 109.5° | 109.6° |
| N1 | C7 | H11 | 109.5° | 109.6° |
| H7 | C4 | H6 | 109.5° | 109.5° |
| H9 | C5 | H8 | 109.5° | 109.5° |
| H12 | C7 | H11 | 109.5° | 109.7° |
| H2 | C1 | H1 | 109.5° | 109.4° |
| H2 | C1 | H3 | 109.4° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H4 | C3 | H5 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | O1 | N1 | 179.8° | 180.0° |
| C1 | C2 | N1 | C3 | 0.2° | 0.0° |
| C1 | C2 | N1 | C7 | 172.4° | 179.7° |
| C2 | C1 | H2 | H1 | 120.0° | 119.9° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| O1 | C2 | N1 | C3 | 179.5° | 180.0° |
| O1 | C2 | N1 | C7 | 7.4° | 0.3° |
| O1 | C2 | C1 | H2 | 0.0° | 0.0° |
| O1 | C2 | C1 | H1 | 120.0° | 119.9° |
| O1 | C2 | C1 | H3 | 120.0° | 120.0° |
| C2 | N1 | C3 | C7 | 172.8° | 179.7° |
| C2 | N1 | C3 | C4 | 126.3° | 126.1° |
| C2 | N1 | C7 | C6 | 124.1° | 126.1° |
| C2 | N1 | C7 | H12 | 115.9° | 6.3° |
| C2 | N1 | C7 | H11 | 4.1° | 114.1° |
| N1 | C2 | C1 | H2 | 179.7° | 180.0° |
| N1 | C2 | C1 | H1 | 60.2° | 60.1° |
| N1 | C2 | C1 | H3 | 59.8° | 60.0° |
| C2 | N1 | C3 | H4 | 113.4° | 114.1° |
| C2 | N1 | C3 | H5 | 6.0° | 6.3° |
| N1 | C3 | C4 | H4 | 120.3° | 119.8° |
| N1 | C3 | C4 | H5 | 120.3° | 119.8° |
| N1 | C3 | C4 | C5 | 53.8° | 54.7° |
| C3 | N1 | C7 | C6 | 62.5° | 53.6° |
| N1 | C3 | C4 | H7 | 174.0° | 65.4° |
| N1 | C3 | C4 | H6 | 66.3° | 174.6° |
| C3 | N1 | C7 | H12 | 57.5° | 173.4° |
| C3 | N1 | C7 | H11 | 177.5° | 66.2° |
| N1 | C3 | H4 | H5 | 119.0° | 120.4° |
| C3 | C4 | C5 | H7 | 120.2° | 120.0° |
| C3 | C4 | C5 | H6 | 120.2° | 119.9° |
| C3 | C4 | C5 | C6 | 50.3° | 61.4° |
| C4 | C3 | N1 | C7 | 60.9° | 53.6° |
| C3 | C4 | H7 | H6 | 119.4° | 120.0° |
| C3 | C4 | C5 | H9 | 70.1° | 58.6° |
| C3 | C4 | C5 | H8 | 170.7° | 178.6° |
| C4 | C3 | H4 | H5 | 119.0° | 120.4° |
| C4 | C5 | C6 | H9 | 120.4° | 120.0° |
| C4 | C5 | C6 | H8 | 120.4° | 120.0° |
| C4 | C5 | C6 | O2 | 64.0° | 58.5° |
| C4 | C5 | C6 | C7 | 52.6° | 61.4° |
| C4 | C5 | C6 | C8 | 177.9° | 178.6° |
| C5 | C4 | H7 | H6 | 119.4° | 120.1° |
| C4 | C5 | H9 | H8 | 118.8° | 120.0° |
| C5 | C4 | C3 | H4 | 66.5° | 65.1° |
| C5 | C4 | C3 | H5 | 174.2° | 174.5° |
| C5 | C6 | O2 | C7 | 119.2° | 119.8° |
| C5 | C6 | O2 | C8 | 121.3° | 120.1° |
| C5 | C6 | C7 | C8 | 124.7° | 120.0° |
| C5 | C6 | C8 | O3 | 32.9° | 25.0° |
| C5 | C6 | C8 | O4 | 145.5° | 155.0° |
| C5 | C6 | C7 | N1 | 57.9° | 54.6° |
| C6 | C5 | C4 | H7 | 170.5° | 58.6° |
| C6 | C5 | C4 | H6 | 69.8° | 178.7° |
| C6 | C5 | H9 | H8 | 118.7° | 120.0° |
| C5 | C6 | C7 | H12 | 62.1° | 174.5° |
| C5 | C6 | C7 | H11 | 177.9° | 65.2° |
| C5 | C6 | O2 | H10 | 180.0° | 180.0° |
| O2 | C6 | C7 | C8 | 115.1° | 120.1° |
| O2 | C6 | C8 | O3 | 154.1° | 145.0° |
| O2 | C6 | C8 | O4 | 24.2° | 35.0° |
| O2 | C6 | C7 | N1 | 62.3° | 65.3° |
| O2 | C6 | C5 | H9 | 175.5° | 178.6° |
| O2 | C6 | C5 | H8 | 56.3° | 61.4° |
| O2 | C6 | C7 | H12 | 177.7° | 54.5° |
| O2 | C6 | C7 | H11 | 57.7° | 174.9° |
| C7 | C6 | C8 | O3 | 91.0° | 94.8° |
| C7 | C6 | C8 | O4 | 90.7° | 85.1° |
| C6 | C7 | N1 | H12 | 120.0° | 119.8° |
| C6 | C7 | N1 | H11 | 120.0° | 119.8° |
| C7 | C6 | C5 | H9 | 67.9° | 58.7° |
| C7 | C6 | C5 | H8 | 173.0° | 178.7° |
| C6 | C7 | H12 | H11 | 120.0° | 120.3° |
| C7 | C6 | O2 | H10 | 60.9° | 60.2° |
| C6 | C8 | O3 | O4 | 178.3° | 180.0° |
| C8 | C6 | C7 | N1 | 177.4° | 174.6° |
| C8 | C6 | C5 | H9 | 57.5° | 61.4° |
| C8 | C6 | C5 | H8 | 61.7° | 58.7° |
| C8 | C6 | C7 | H12 | 62.6° | 65.6° |
| C8 | C6 | C7 | H11 | 57.4° | 54.8° |
| C8 | C6 | O2 | H10 | 58.7° | 60.0° |
| C6 | C8 | O4 | H13 | 178.3° | 180.0° |
| O3 | C8 | O4 | H13 | 0.0° | 0.0° |
| N1 | C7 | H12 | H11 | 120.0° | 120.4° |
| C7 | N1 | C3 | H4 | 59.4° | 66.2° |
| C7 | N1 | C3 | H5 | 178.8° | 173.4° |
| H7 | C4 | C5 | H9 | 50.1° | 178.6° |
| H7 | C4 | C5 | H8 | 69.1° | 61.4° |
| H7 | C4 | C3 | H4 | 53.7° | 174.9° |
| H7 | C4 | C3 | H5 | 65.6° | 54.4° |
| H6 | C4 | C5 | H9 | 169.7° | 61.3° |
| H6 | C4 | C5 | H8 | 50.5° | 58.7° |
| H6 | C4 | C3 | H4 | 173.4° | 54.8° |
| H6 | C4 | C3 | H5 | 54.0° | 65.6° |
| H2 | C1 | H1 | H3 | 120.0° | 120.0° |
