W8B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | O1 | sing | 1.43Å | 1.40Å | |
| C5 | C4 | sing | 1.53Å | 1.54Å | |
| O1 | C6 | sing | 1.43Å | 1.40Å | |
| C6 | C7 | sing | 1.53Å | 1.49Å | |
| C4 | N2 | sing | 1.47Å | 1.47Å | |
| N2 | C7 | sing | 1.47Å | 1.49Å | |
| N2 | C1 | sing | 1.38Å | 1.38Å | |
| CL | C2 | sing | 1.74Å | 1.70Å | |
| C1 | C | sing | 1.41Å | 1.45Å | |
| C1 | C2 | doub | 1.38Å | 1.36Å | |
| C | N1 | doub | 1.30Å | 1.30Å | |
| C2 | C3 | sing | 1.40Å | 1.42Å | |
| N1 | N | sing | 1.40Å | 1.37Å | |
| C3 | N | sing | 1.35Å | 1.38Å | |
| C3 | O | doub | 1.22Å | 1.15Å | |
| C7 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| N | H9 | sing | 0.97Å | 1.00Å | |
| C | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C5 | C4 | 110.2° | 109.2° |
| C5 | O1 | C6 | 112.8° | 114.2° |
| O1 | C5 | H3 | 109.3° | 109.5° |
| O1 | C5 | H4 | 109.3° | 109.5° |
| C5 | C4 | N2 | 107.1° | 108.4° |
| C4 | C5 | H3 | 109.3° | 109.5° |
| C4 | C5 | H4 | 109.3° | 109.5° |
| C5 | C4 | H7 | 110.1° | 109.7° |
| C5 | C4 | H8 | 110.1° | 109.7° |
| O1 | C6 | C7 | 110.6° | 109.2° |
| O1 | C6 | H5 | 109.2° | 109.5° |
| O1 | C6 | H6 | 109.2° | 109.5° |
| C6 | C7 | N2 | 108.0° | 108.4° |
| C6 | C7 | H1 | 109.8° | 109.7° |
| C6 | C7 | H2 | 109.9° | 109.7° |
| C7 | C6 | H5 | 109.2° | 109.5° |
| C7 | C6 | H6 | 109.2° | 109.6° |
| C4 | N2 | C7 | 117.6° | 118.0° |
| C4 | N2 | C1 | 123.9° | 121.0° |
| N2 | C4 | H7 | 110.0° | 109.7° |
| N2 | C4 | H8 | 110.0° | 109.7° |
| C7 | N2 | C1 | 118.3° | 121.0° |
| N2 | C7 | H1 | 109.8° | 109.7° |
| N2 | C7 | H2 | 109.8° | 109.7° |
| N2 | C1 | C | 117.6° | 120.3° |
| N2 | C1 | C2 | 125.5° | 120.3° |
| CL | C2 | C1 | 126.6° | 120.5° |
| CL | C2 | C3 | 111.0° | 120.5° |
| C | C1 | C2 | 116.7° | 119.4° |
| C1 | C | N1 | 122.1° | 120.4° |
| C1 | C | H10 | 118.9° | 119.9° |
| C1 | C2 | C3 | 122.2° | 119.0° |
| C | N1 | N | 120.0° | 121.0° |
| N1 | C | H10 | 118.9° | 119.7° |
| C2 | C3 | N | 116.4° | 119.6° |
| C2 | C3 | O | 126.1° | 120.2° |
| N1 | N | C3 | 122.5° | 120.6° |
| N1 | N | H9 | 118.7° | 119.7° |
| N | C3 | O | 117.5° | 120.2° |
| C3 | N | H9 | 118.8° | 119.7° |
| H1 | C7 | H2 | 109.5° | 109.7° |
| H3 | C5 | H4 | 109.5° | 109.6° |
| H5 | C6 | H6 | 109.5° | 109.6° |
| H7 | C4 | H8 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C5 | C4 | H3 | 120.1° | 119.9° |
| O1 | C5 | C4 | H4 | 120.1° | 119.9° |
| C5 | O1 | C6 | C7 | 64.8° | 62.5° |
| O1 | C5 | C4 | N2 | 52.6° | 52.3° |
| O1 | C5 | H3 | H4 | 119.7° | 120.1° |
| C5 | O1 | C6 | H5 | 55.4° | 177.6° |
| C5 | O1 | C6 | H6 | 175.0° | 57.4° |
| O1 | C5 | C4 | H7 | 67.0° | 172.0° |
| O1 | C5 | C4 | H8 | 172.2° | 67.4° |
| C4 | C5 | O1 | C6 | 63.9° | 62.5° |
| C5 | C4 | N2 | H7 | 119.6° | 119.7° |
| C5 | C4 | N2 | H8 | 119.6° | 119.7° |
| C5 | C4 | N2 | C7 | 48.6° | 50.6° |
| C5 | C4 | N2 | C1 | 125.7° | 129.5° |
| C4 | C5 | H3 | H4 | 119.7° | 120.2° |
| C5 | C4 | H7 | H8 | 121.1° | 120.5° |
| O1 | C6 | C7 | H5 | 120.2° | 119.9° |
| O1 | C6 | C7 | H6 | 120.2° | 119.9° |
| O1 | C6 | C7 | N2 | 53.5° | 52.3° |
| O1 | C6 | C7 | H1 | 173.3° | 67.4° |
| O1 | C6 | C7 | H2 | 66.2° | 172.1° |
| C6 | O1 | C5 | H3 | 176.0° | 177.5° |
| C6 | O1 | C5 | H4 | 56.2° | 57.4° |
| O1 | C6 | H5 | H6 | 119.5° | 120.1° |
| C6 | C7 | N2 | C4 | 49.5° | 50.6° |
| C6 | C7 | N2 | H1 | 119.8° | 119.8° |
| C6 | C7 | N2 | H2 | 119.8° | 119.7° |
| C6 | C7 | N2 | C1 | 125.1° | 129.5° |
| C6 | C7 | H1 | H2 | 120.7° | 120.5° |
| C7 | C6 | H5 | H6 | 119.5° | 120.2° |
| C4 | N2 | C7 | C1 | 174.6° | 179.9° |
| C4 | N2 | C1 | C | 29.2° | 63.7° |
| C4 | N2 | C1 | C2 | 154.5° | 116.3° |
| C4 | N2 | C7 | H1 | 169.2° | 69.1° |
| C4 | N2 | C7 | H2 | 70.3° | 170.3° |
| N2 | C4 | C5 | H3 | 172.7° | 172.2° |
| N2 | C4 | C5 | H4 | 67.5° | 67.6° |
| N2 | C4 | H7 | H8 | 121.0° | 120.6° |
| C7 | N2 | C1 | C | 156.5° | 116.5° |
| C7 | N2 | C1 | C2 | 19.8° | 63.5° |
| N2 | C7 | H1 | H2 | 120.7° | 120.5° |
| N2 | C7 | C6 | H5 | 66.6° | 172.2° |
| N2 | C7 | C6 | H6 | 173.7° | 67.6° |
| C7 | N2 | C4 | H7 | 71.1° | 170.3° |
| C7 | N2 | C4 | H8 | 168.2° | 69.1° |
| N2 | C1 | C2 | CL | 11.4° | 0.1° |
| N2 | C1 | C | C2 | 176.7° | 180.0° |
| N2 | C1 | C | N1 | 175.8° | 180.0° |
| N2 | C1 | C2 | C3 | 173.2° | 180.0° |
| C1 | N2 | C7 | H1 | 5.4° | 110.8° |
| C1 | N2 | C7 | H2 | 115.1° | 9.8° |
| C1 | N2 | C4 | H7 | 114.6° | 9.8° |
| C1 | N2 | C4 | H8 | 6.1° | 110.8° |
| N2 | C1 | C | H10 | 4.2° | 0.0° |
| CL | C2 | C1 | C | 172.2° | 180.0° |
| CL | C2 | C1 | C3 | 175.4° | 179.9° |
| CL | C2 | C3 | N | 173.1° | 179.9° |
| CL | C2 | C3 | O | 6.9° | 0.1° |
| C1 | C | N1 | H10 | 180.0° | 179.9° |
| C | C1 | C2 | C3 | 3.2° | 0.0° |
| C1 | C | N1 | N | 1.6° | 0.1° |
| C2 | C1 | C | N1 | 0.9° | 0.1° |
| C1 | C2 | C3 | N | 2.9° | 0.0° |
| C1 | C2 | C3 | O | 177.1° | 180.0° |
| C2 | C1 | C | H10 | 179.1° | 180.0° |
| C | N1 | N | C3 | 1.9° | 0.0° |
| C | N1 | N | H9 | 178.1° | 180.0° |
| C2 | C3 | N | N1 | 0.3° | 0.0° |
| C2 | C3 | N | O | 180.0° | 179.9° |
| C2 | C3 | N | H9 | 179.7° | 180.0° |
| N1 | N | C3 | H9 | 180.0° | 180.0° |
| N1 | N | C3 | O | 179.7° | 179.9° |
| N | N1 | C | H10 | 178.4° | 180.0° |
| O | C3 | N | H9 | 0.3° | 0.1° |
| H1 | C7 | C6 | H5 | 53.1° | 52.5° |
| H1 | C7 | C6 | H6 | 66.5° | 172.7° |
| H2 | C7 | C6 | H5 | 173.6° | 68.1° |
| H2 | C7 | C6 | H6 | 54.0° | 52.2° |
| H3 | C5 | C4 | H7 | 53.1° | 68.1° |
| H3 | C5 | C4 | H8 | 67.7° | 52.5° |
| H4 | C5 | C4 | H7 | 172.9° | 52.2° |
| H4 | C5 | C4 | H8 | 52.1° | 172.7° |
