BWF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C8 | sing | 1.55Å | 1.50Å | |
| C9 | N5 | sing | 1.47Å | 1.45Å | |
| C8 | C7 | sing | 1.55Å | 1.52Å | |
| C1 | N5 | sing | 1.35Å | 1.27Å | |
| C1 | O3 | doub | 1.22Å | 1.23Å | |
| N5 | C6 | sing | 1.47Å | 1.45Å | |
| C7 | C6 | sing | 1.54Å | 1.50Å | |
| C6 | C10 | sing | 1.51Å | 1.51Å | |
| C12 | C10 | doub | 1.35Å | 1.38Å | |
| C12 | C13 | sing | 1.42Å | 1.46Å | |
| C10 | O11 | sing | 1.35Å | 1.32Å | |
| O14 | C13 | doub | 1.22Å | 1.31Å | |
| C13 | O16 | sing | 1.35Å | 1.28Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| O11 | H9 | sing | 0.97Å | 0.95Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| O16 | H11 | sing | 0.97Å | 0.95Å | |
| C1 | O1 | sing | 1.35Å | 1.38Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C9 | N5 | 102.6° | 104.9° |
| C9 | C8 | C7 | 105.3° | 101.7° |
| C9 | C8 | H5 | 110.5° | 111.1° |
| C9 | C8 | H6 | 110.5° | 110.8° |
| C8 | C9 | H7 | 111.2° | 110.4° |
| C8 | C9 | H8 | 111.2° | 110.3° |
| C9 | N5 | C1 | 126.1° | 125.6° |
| C9 | N5 | C6 | 115.7° | 108.7° |
| N5 | C9 | H7 | 111.1° | 110.6° |
| N5 | C9 | H8 | 111.2° | 110.1° |
| C8 | C7 | C6 | 106.1° | 103.0° |
| C8 | C7 | H3 | 110.3° | 110.7° |
| C8 | C7 | H4 | 110.3° | 110.9° |
| C7 | C8 | H5 | 110.5° | 111.0° |
| C7 | C8 | H6 | 110.5° | 111.0° |
| N5 | C1 | O3 | 124.5° | 120.0° |
| C1 | N5 | C6 | 118.2° | 125.7° |
| N5 | C1 | O1 | 112.7° | 120.0° |
| O3 | C1 | O1 | 122.4° | 120.0° |
| N5 | C6 | C7 | 99.4° | 107.3° |
| N5 | C6 | C10 | 106.9° | 109.9° |
| N5 | C6 | H2 | 114.5° | 109.9° |
| C7 | C6 | C10 | 107.9° | 109.9° |
| C7 | C6 | H2 | 113.6° | 110.0° |
| C6 | C7 | H3 | 110.3° | 110.7° |
| C6 | C7 | H4 | 110.3° | 110.8° |
| C6 | C10 | C12 | 113.2° | 120.0° |
| C6 | C10 | O11 | 116.3° | 120.0° |
| C10 | C6 | H2 | 113.5° | 109.9° |
| C10 | C12 | C13 | 137.1° | 120.0° |
| C12 | C10 | O11 | 130.5° | 120.0° |
| C10 | C12 | H10 | 111.5° | 120.0° |
| C12 | C13 | O14 | 123.7° | 120.0° |
| C12 | C13 | O16 | 112.5° | 120.0° |
| C13 | C12 | H10 | 111.5° | 120.0° |
| C10 | O11 | H9 | 109.5° | 117.0° |
| O14 | C13 | O16 | 123.2° | 120.0° |
| C13 | O16 | H11 | 109.5° | 114.1° |
| H3 | C7 | H4 | 109.5° | 110.6° |
| H5 | C8 | H6 | 109.5° | 110.9° |
| H7 | C9 | H8 | 109.5° | 110.4° |
| C1 | O1 | H1 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C9 | N5 | H7 | 118.9° | 119.0° |
| C8 | C9 | N5 | H8 | 118.9° | 118.7° |
| C9 | C8 | C7 | H5 | 119.3° | 118.3° |
| C9 | C8 | C7 | H6 | 119.3° | 117.9° |
| C8 | C9 | N5 | C1 | 176.1° | 155.9° |
| C8 | C9 | N5 | C6 | 6.2° | 23.8° |
| C9 | C8 | C7 | C6 | 30.7° | 35.3° |
| C9 | C8 | C7 | H3 | 88.8° | 83.1° |
| C9 | C8 | C7 | H4 | 150.1° | 153.8° |
| C9 | C8 | H5 | H6 | 122.0° | 123.7° |
| C8 | C9 | H7 | H8 | 123.2° | 122.2° |
| N5 | C9 | C8 | C7 | 15.0° | 36.7° |
| C9 | N5 | C1 | C6 | 177.7° | 179.6° |
| C9 | N5 | C1 | O3 | 179.1° | 179.7° |
| C9 | N5 | C6 | C7 | 24.4° | 0.8° |
| C9 | N5 | C6 | C10 | 87.7° | 118.6° |
| C9 | N5 | C6 | H2 | 145.7° | 120.4° |
| N5 | C9 | C8 | H5 | 134.4° | 154.9° |
| N5 | C9 | C8 | H6 | 104.3° | 81.3° |
| N5 | C9 | H7 | H8 | 123.2° | 122.1° |
| C9 | N5 | C1 | O1 | 8.8° | 0.1° |
| C8 | C7 | C6 | N5 | 32.2° | 22.2° |
| C8 | C7 | C6 | H3 | 119.5° | 118.4° |
| C8 | C7 | C6 | H4 | 119.5° | 118.6° |
| C8 | C7 | C6 | C10 | 79.0° | 141.6° |
| C8 | C7 | C6 | H2 | 154.2° | 97.3° |
| C8 | C7 | H3 | H4 | 121.6° | 123.3° |
| C7 | C8 | H5 | H6 | 121.9° | 123.9° |
| C7 | C8 | C9 | H7 | 133.9° | 155.9° |
| C7 | C8 | C9 | H8 | 103.9° | 81.9° |
| N5 | C1 | O3 | O1 | 171.4° | 179.8° |
| C1 | N5 | C6 | C7 | 157.7° | 178.9° |
| C1 | N5 | C6 | C10 | 90.2° | 61.7° |
| C1 | N5 | C6 | H2 | 36.3° | 59.3° |
| C1 | N5 | C9 | H7 | 65.0° | 36.9° |
| C1 | N5 | C9 | H8 | 57.2° | 85.4° |
| N5 | C1 | O1 | H1 | 172.3° | 179.9° |
| O3 | C1 | N5 | C6 | 1.4° | 0.0° |
| O3 | C1 | O1 | H1 | 0.0° | 0.3° |
| N5 | C6 | C7 | C10 | 111.2° | 119.4° |
| N5 | C6 | C7 | H2 | 122.0° | 119.5° |
| N5 | C6 | C10 | H2 | 127.1° | 121.0° |
| N5 | C6 | C10 | C12 | 9.9° | 126.4° |
| N5 | C6 | C10 | O11 | 166.9° | 53.5° |
| N5 | C6 | C7 | H3 | 87.3° | 96.2° |
| N5 | C6 | C7 | H4 | 151.6° | 140.8° |
| C6 | N5 | C9 | H7 | 112.7° | 142.8° |
| C6 | N5 | C9 | H8 | 125.1° | 94.9° |
| C6 | N5 | C1 | O1 | 173.5° | 179.7° |
| C7 | C6 | C10 | H2 | 126.8° | 121.2° |
| C7 | C6 | C10 | C12 | 116.0° | 115.8° |
| C7 | C6 | C10 | O11 | 60.8° | 64.3° |
| C6 | C7 | H3 | H4 | 121.6° | 123.1° |
| C6 | C7 | C8 | H5 | 150.0° | 153.6° |
| C6 | C7 | C8 | H6 | 88.7° | 82.6° |
| C6 | C10 | C12 | O11 | 176.2° | 179.9° |
| C6 | C10 | C12 | C13 | 179.3° | 171.7° |
| C10 | C6 | C7 | H3 | 161.5° | 23.2° |
| C10 | C6 | C7 | H4 | 40.4° | 99.8° |
| C6 | C10 | O11 | H9 | 180.0° | 173.4° |
| C6 | C10 | C12 | H10 | 0.7° | 8.2° |
| C10 | C12 | C13 | H10 | 180.0° | 179.9° |
| C10 | C12 | C13 | O14 | 140.8° | 5.9° |
| C10 | C12 | C13 | O16 | 47.3° | 174.1° |
| C12 | C10 | C6 | H2 | 117.3° | 5.4° |
| C12 | C10 | O11 | H9 | 3.9° | 6.5° |
| C13 | C12 | C10 | O11 | 3.1° | 8.4° |
| C12 | C13 | O14 | O16 | 171.1° | 180.0° |
| C12 | C13 | O16 | H11 | 172.0° | 180.0° |
| O11 | C10 | C6 | H2 | 65.9° | 174.5° |
| O11 | C10 | C12 | H10 | 176.9° | 171.7° |
| O14 | C13 | C12 | H10 | 39.2° | 174.1° |
| O14 | C13 | O16 | H11 | 0.0° | 0.0° |
| O16 | C13 | C12 | H10 | 132.8° | 6.0° |
| H2 | C6 | C7 | H3 | 34.7° | 144.3° |
| H2 | C6 | C7 | H4 | 86.3° | 21.3° |
| H3 | C7 | C8 | H5 | 30.5° | 35.2° |
| H3 | C7 | C8 | H6 | 151.9° | 159.0° |
| H4 | C7 | C8 | H5 | 90.5° | 87.9° |
| H4 | C7 | C8 | H6 | 30.8° | 35.9° |
| H5 | C8 | C9 | H7 | 106.7° | 85.9° |
| H5 | C8 | C9 | H8 | 15.5° | 36.4° |
| H6 | C8 | C9 | H7 | 14.6° | 37.8° |
| H6 | C8 | C9 | H8 | 136.8° | 160.1° |
