SVD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C1 | sing | 1.53Å | 1.54Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C1 | C | sing | 1.53Å | 1.54Å | |
| C1 | C4 | sing | 1.53Å | 1.55Å | |
| O1 | N1 | sing | 1.46Å | 1.34Å | |
| C4 | N1 | sing | 1.48Å | 1.57Å | |
| C4 | C5 | sing | 1.55Å | 1.54Å | |
| N1 | N | sing | 1.36Å | 1.47Å | |
| C5 | C6 | sing | 1.52Å | 1.50Å | |
| N | C6 | sing | 1.35Å | 1.35Å | |
| N | C7 | sing | 1.46Å | 1.46Å | |
| C6 | O | doub | 1.21Å | 1.22Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| C2 | H12 | sing | 1.09Å | 1.10Å | |
| C3 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C3 | H15 | sing | 1.09Å | 1.10Å | |
| O1 | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C1 | C2 | 108.5° | 109.5° |
| C3 | C1 | C | 108.4° | 109.5° |
| C3 | C1 | C4 | 113.9° | 109.5° |
| C1 | C3 | H13 | 109.5° | 109.5° |
| C1 | C3 | H14 | 109.4° | 109.5° |
| C1 | C3 | H15 | 109.5° | 109.5° |
| C2 | C1 | C | 108.9° | 109.4° |
| C2 | C1 | C4 | 106.3° | 109.5° |
| C1 | C2 | H10 | 109.5° | 109.5° |
| C1 | C2 | H11 | 109.5° | 109.4° |
| C1 | C2 | H12 | 109.5° | 109.5° |
| C | C1 | C4 | 110.7° | 109.5° |
| C1 | C | H7 | 109.5° | 109.5° |
| C1 | C | H8 | 109.5° | 109.5° |
| C1 | C | H9 | 109.5° | 109.5° |
| C1 | C4 | N1 | 118.5° | 111.0° |
| C1 | C4 | C5 | 115.8° | 111.0° |
| C1 | C4 | H1 | 107.5° | 110.8° |
| O1 | N1 | C4 | 114.6° | 111.0° |
| O1 | N1 | N | 112.8° | 111.0° |
| N1 | O1 | H16 | 109.5° | 114.0° |
| N1 | C4 | C5 | 99.3° | 101.9° |
| C4 | N1 | N | 99.4° | 107.8° |
| N1 | C4 | H1 | 107.3° | 110.9° |
| C4 | C5 | C6 | 102.9° | 102.2° |
| C5 | C4 | H1 | 107.7° | 111.0° |
| C4 | C5 | H2 | 111.1° | 110.9° |
| C4 | C5 | H3 | 111.1° | 110.9° |
| N1 | N | C6 | 113.3° | 112.9° |
| N1 | N | C7 | 123.4° | 123.5° |
| C5 | C6 | N | 106.9° | 108.0° |
| C5 | C6 | O | 127.8° | 126.0° |
| C6 | C5 | H2 | 111.1° | 110.8° |
| C6 | C5 | H3 | 111.1° | 110.8° |
| C6 | N | C7 | 123.3° | 123.6° |
| N | C6 | O | 125.2° | 126.0° |
| N | C7 | H4 | 109.5° | 109.5° |
| N | C7 | H5 | 109.5° | 109.5° |
| N | C7 | H6 | 109.5° | 109.5° |
| H2 | C5 | H3 | 109.5° | 110.9° |
| H4 | C7 | H5 | 109.5° | 109.5° |
| H4 | C7 | H6 | 109.4° | 109.4° |
| H5 | C7 | H6 | 109.5° | 109.5° |
| H7 | C | H8 | 109.4° | 109.4° |
| H7 | C | H9 | 109.5° | 109.5° |
| H8 | C | H9 | 109.4° | 109.4° |
| H10 | C2 | H11 | 109.4° | 109.4° |
| H10 | C2 | H12 | 109.5° | 109.5° |
| H11 | C2 | H12 | 109.5° | 109.5° |
| H13 | C3 | H14 | 109.5° | 109.4° |
| H13 | C3 | H15 | 109.4° | 109.5° |
| H14 | C3 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C1 | C2 | C | 117.8° | 120.0° |
| C3 | C1 | C2 | C4 | 122.9° | 120.0° |
| C3 | C1 | C | C4 | 125.6° | 120.0° |
| C3 | C1 | C4 | N1 | 20.6° | 61.4° |
| C3 | C1 | C4 | C5 | 97.2° | 174.0° |
| C3 | C1 | C4 | H1 | 142.4° | 62.3° |
| C3 | C1 | C | H7 | 180.0° | 180.0° |
| C3 | C1 | C | H8 | 60.0° | 60.0° |
| C3 | C1 | C | H9 | 60.0° | 60.0° |
| C3 | C1 | C2 | H10 | 180.0° | 180.0° |
| C3 | C1 | C2 | H11 | 60.0° | 60.0° |
| C3 | C1 | C2 | H12 | 60.0° | 60.0° |
| C1 | C3 | H13 | H14 | 120.0° | 120.0° |
| C1 | C3 | H13 | H15 | 120.0° | 120.0° |
| C1 | C3 | H14 | H15 | 120.0° | 120.1° |
| C2 | C1 | C | C4 | 116.6° | 120.0° |
| C2 | C1 | C4 | N1 | 98.8° | 178.6° |
| C2 | C1 | C4 | C5 | 143.4° | 66.0° |
| C2 | C1 | C4 | H1 | 23.0° | 57.7° |
| C2 | C1 | C | H7 | 62.2° | 60.0° |
| C2 | C1 | C | H8 | 57.8° | 60.0° |
| C2 | C1 | C | H9 | 177.8° | 180.0° |
| C1 | C2 | H10 | H11 | 120.0° | 119.9° |
| C1 | C2 | H10 | H12 | 120.0° | 120.0° |
| C1 | C2 | H11 | H12 | 120.0° | 120.0° |
| C2 | C1 | C3 | H13 | 180.0° | 59.9° |
| C2 | C1 | C3 | H14 | 60.0° | 60.0° |
| C2 | C1 | C3 | H15 | 60.0° | 179.9° |
| C | C1 | C4 | N1 | 143.0° | 58.6° |
| C | C1 | C4 | C5 | 25.2° | 54.0° |
| C | C1 | C4 | H1 | 95.2° | 177.7° |
| C1 | C | H7 | H8 | 120.0° | 120.1° |
| C1 | C | H7 | H9 | 120.0° | 120.0° |
| C1 | C | H8 | H9 | 120.0° | 120.0° |
| C | C1 | C2 | H10 | 62.2° | 60.0° |
| C | C1 | C2 | H11 | 177.8° | 180.0° |
| C | C1 | C2 | H12 | 57.7° | 60.0° |
| C | C1 | C3 | H13 | 61.9° | 60.0° |
| C | C1 | C3 | H14 | 58.1° | 180.0° |
| C | C1 | C3 | H15 | 178.1° | 60.0° |
| C1 | C4 | N1 | O1 | 73.7° | 146.3° |
| C1 | C4 | N1 | C5 | 126.2° | 118.2° |
| C1 | C4 | N1 | H1 | 121.9° | 123.6° |
| C1 | C4 | C5 | H1 | 120.3° | 123.7° |
| C1 | C4 | N1 | N | 165.7° | 91.8° |
| C1 | C4 | C5 | C6 | 167.3° | 94.2° |
| C1 | C4 | C5 | H2 | 73.8° | 147.7° |
| C1 | C4 | C5 | H3 | 48.4° | 24.0° |
| C4 | C1 | C | H7 | 54.4° | 60.0° |
| C4 | C1 | C | H8 | 174.4° | 180.0° |
| C4 | C1 | C | H9 | 65.6° | 60.0° |
| C4 | C1 | C2 | H10 | 57.1° | 59.9° |
| C4 | C1 | C2 | H11 | 62.9° | 60.0° |
| C4 | C1 | C2 | H12 | 177.1° | 180.0° |
| C4 | C1 | C3 | H13 | 61.8° | 180.0° |
| C4 | C1 | C3 | H14 | 178.2° | 60.1° |
| C4 | C1 | C3 | H15 | 58.2° | 60.0° |
| O1 | N1 | C4 | N | 120.6° | 121.8° |
| O1 | N1 | C4 | C5 | 160.1° | 95.5° |
| O1 | N1 | N | C6 | 149.7° | 103.3° |
| O1 | N1 | N | C7 | 29.0° | 76.7° |
| O1 | N1 | C4 | H1 | 48.2° | 22.7° |
| N1 | C4 | C5 | H1 | 111.6° | 118.1° |
| N1 | C4 | C5 | C6 | 39.3° | 24.0° |
| C4 | N1 | N | C6 | 27.8° | 18.6° |
| C4 | N1 | N | C7 | 150.9° | 161.5° |
| N1 | C4 | C5 | H2 | 158.2° | 94.1° |
| N1 | C4 | C5 | H3 | 79.7° | 142.2° |
| C4 | N1 | O1 | H16 | 180.0° | 179.8° |
| C5 | C4 | N1 | N | 39.5° | 26.4° |
| C4 | C5 | C6 | H2 | 118.9° | 118.2° |
| C4 | C5 | C6 | H3 | 119.0° | 118.2° |
| C4 | C5 | C6 | N | 24.3° | 14.8° |
| C4 | C5 | C6 | O | 153.2° | 165.2° |
| C4 | C5 | H2 | H3 | 123.1° | 123.7° |
| N1 | N | C6 | C5 | 2.8° | 1.6° |
| N1 | N | C6 | C7 | 178.7° | 180.0° |
| N1 | N | C6 | O | 179.6° | 178.4° |
| N | N1 | C4 | H1 | 72.4° | 144.5° |
| N1 | N | C7 | H4 | 180.0° | 89.9° |
| N1 | N | C7 | H5 | 60.0° | 150.0° |
| N1 | N | C7 | H6 | 60.0° | 30.0° |
| N | N1 | O1 | H16 | 67.1° | 59.8° |
| C5 | C6 | N | O | 177.5° | 180.0° |
| C5 | C6 | N | C7 | 175.8° | 178.4° |
| C6 | C5 | C4 | H1 | 72.3° | 142.2° |
| C6 | C5 | H2 | H3 | 123.1° | 123.6° |
| N | C6 | C5 | H2 | 143.2° | 103.4° |
| N | C6 | C5 | H3 | 94.7° | 133.0° |
| C6 | N | C7 | H4 | 1.4° | 90.0° |
| C6 | N | C7 | H5 | 121.5° | 30.0° |
| C6 | N | C7 | H6 | 118.5° | 150.0° |
| C7 | N | C6 | O | 1.7° | 1.6° |
| N | C7 | H4 | H5 | 120.0° | 120.0° |
| N | C7 | H4 | H6 | 120.0° | 120.0° |
| N | C7 | H5 | H6 | 120.0° | 120.0° |
| O | C6 | C5 | H2 | 34.3° | 76.7° |
| O | C6 | C5 | H3 | 87.9° | 47.0° |
| H1 | C4 | C5 | H2 | 46.6° | 24.0° |
| H1 | C4 | C5 | H3 | 168.7° | 99.7° |
| H4 | C7 | H5 | H6 | 120.0° | 120.0° |
| H7 | C | H8 | H9 | 119.9° | 119.9° |
| H10 | C2 | H11 | H12 | 120.0° | 120.0° |
| H13 | C3 | H14 | H15 | 120.0° | 120.0° |
