8BW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C2 | doub | 1.21Å | 1.23Å | |
| N2 | C2 | sing | 1.35Å | 1.36Å | |
| N2 | N1 | doub | 1.23Å | 1.41Å | |
| C2 | C3 | sing | 1.48Å | 1.42Å | |
| N1 | C1 | sing | 1.35Å | 1.35Å | |
| C3 | C4 | doub | 1.38Å | 1.41Å | Aromatic |
| C3 | C13 | sing | 1.41Å | 1.39Å | Aromatic |
| C1 | C13 | sing | 1.47Å | 1.42Å | |
| C1 | O1 | doub | 1.22Å | 1.24Å | |
| C4 | C5 | sing | 1.40Å | 1.37Å | Aromatic |
| C13 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | O3 | sing | 1.43Å | 1.44Å | |
| C6 | C7 | sing | 1.53Å | 1.51Å | |
| C5 | O3 | sing | 1.36Å | 1.37Å | |
| C5 | C11 | doub | 1.39Å | 1.41Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.36Å | Aromatic |
| C7 | C10 | sing | 1.54Å | 1.53Å | |
| C7 | C8 | sing | 1.54Å | 1.54Å | |
| C10 | C9 | sing | 1.54Å | 1.53Å | |
| C8 | C9 | sing | 1.54Å | 1.52Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C2 | N2 | 118.3° | 120.7° |
| O2 | C2 | C3 | 123.4° | 120.7° |
| C2 | N2 | N1 | 121.7° | 124.3° |
| N2 | C2 | C3 | 118.2° | 118.6° |
| N2 | N1 | C1 | 121.3° | 124.5° |
| C2 | C3 | C4 | 120.7° | 123.0° |
| C2 | C3 | C13 | 120.2° | 116.9° |
| N1 | C1 | C13 | 118.4° | 118.7° |
| N1 | C1 | O1 | 118.2° | 120.6° |
| C4 | C3 | C13 | 119.1° | 120.1° |
| C3 | C4 | C5 | 120.6° | 119.3° |
| C3 | C4 | H1 | 119.7° | 120.3° |
| C3 | C13 | C1 | 120.2° | 116.9° |
| C3 | C13 | C12 | 119.7° | 120.1° |
| C13 | C1 | O1 | 123.4° | 120.7° |
| C1 | C13 | C12 | 120.1° | 123.0° |
| C4 | C5 | O3 | 121.9° | 119.7° |
| C4 | C5 | C11 | 119.6° | 120.5° |
| C5 | C4 | H1 | 119.7° | 120.4° |
| C13 | C12 | C11 | 120.9° | 119.5° |
| C13 | C12 | H12 | 119.6° | 120.2° |
| O3 | C6 | C7 | 114.5° | 109.5° |
| C6 | O3 | C5 | 115.5° | 117.0° |
| O3 | C6 | H2 | 108.2° | 109.5° |
| O3 | C6 | H3 | 108.2° | 109.5° |
| C6 | C7 | C10 | 120.4° | 113.6° |
| C6 | C7 | C8 | 117.9° | 113.6° |
| C7 | C6 | H2 | 108.2° | 109.5° |
| C7 | C6 | H3 | 108.2° | 109.4° |
| C6 | C7 | H5 | 109.3° | 112.8° |
| O3 | C5 | C11 | 118.5° | 119.7° |
| C5 | C11 | C12 | 120.2° | 120.5° |
| C5 | C11 | H4 | 119.9° | 119.7° |
| C12 | C11 | H4 | 119.9° | 119.7° |
| C11 | C12 | H12 | 119.5° | 120.2° |
| C10 | C7 | C8 | 89.7° | 87.1° |
| C7 | C10 | C9 | 89.8° | 87.1° |
| C10 | C7 | H5 | 109.0° | 113.6° |
| C7 | C10 | H10 | 114.1° | 113.6° |
| C7 | C10 | H11 | 114.1° | 113.6° |
| C7 | C8 | C9 | 89.7° | 87.1° |
| C8 | C7 | H5 | 108.9° | 113.7° |
| C7 | C8 | H6 | 114.2° | 113.7° |
| C7 | C8 | H7 | 114.2° | 113.6° |
| C10 | C9 | C8 | 90.2° | 87.1° |
| C10 | C9 | H8 | 114.0° | 113.6° |
| C10 | C9 | H9 | 114.0° | 113.7° |
| C9 | C10 | H10 | 114.2° | 113.6° |
| C9 | C10 | H11 | 114.1° | 113.6° |
| C9 | C8 | H6 | 114.2° | 113.7° |
| C9 | C8 | H7 | 114.2° | 113.6° |
| C8 | C9 | H8 | 114.1° | 113.6° |
| C8 | C9 | H9 | 114.0° | 113.6° |
| H2 | C6 | H3 | 109.5° | 109.5° |
| H6 | C8 | H7 | 109.5° | 112.8° |
| H8 | C9 | H9 | 109.5° | 112.8° |
| H10 | C10 | H11 | 109.5° | 112.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C2 | N2 | C3 | 177.3° | 179.0° |
| O2 | C2 | N2 | N1 | 179.5° | 180.0° |
| O2 | C2 | C3 | C4 | 1.9° | 1.0° |
| O2 | C2 | C3 | C13 | 180.0° | 179.6° |
| C2 | N2 | N1 | C1 | 0.9° | 1.1° |
| N2 | C2 | C3 | C4 | 179.0° | 180.0° |
| N2 | C2 | C3 | C13 | 2.9° | 0.6° |
| N1 | N2 | C2 | C3 | 2.2° | 1.0° |
| N2 | N1 | C1 | C13 | 0.2° | 0.7° |
| N2 | N1 | C1 | O1 | 179.3° | 179.3° |
| C2 | C3 | C4 | C13 | 178.2° | 179.4° |
| C2 | C3 | C13 | C1 | 2.3° | 0.3° |
| C2 | C3 | C4 | C5 | 178.3° | 180.0° |
| C2 | C3 | C13 | C12 | 177.8° | 180.0° |
| C2 | C3 | C4 | H1 | 1.8° | 0.4° |
| N1 | C1 | C13 | C3 | 0.9° | 0.3° |
| N1 | C1 | C13 | O1 | 179.5° | 180.0° |
| N1 | C1 | C13 | C12 | 179.2° | 180.0° |
| C4 | C3 | C13 | C1 | 179.5° | 179.7° |
| C3 | C4 | C5 | H1 | 180.0° | 179.6° |
| C4 | C3 | C13 | C12 | 0.4° | 0.6° |
| C3 | C4 | C5 | O3 | 179.1° | 179.7° |
| C3 | C4 | C5 | C11 | 0.0° | 0.3° |
| C3 | C13 | C1 | C12 | 179.9° | 179.7° |
| C3 | C13 | C1 | O1 | 178.6° | 179.7° |
| C13 | C3 | C4 | C5 | 0.1° | 0.6° |
| C3 | C13 | C12 | C11 | 1.0° | 0.3° |
| C13 | C3 | C4 | H1 | 179.9° | 179.8° |
| C3 | C13 | C12 | H12 | 179.0° | 179.7° |
| C1 | C13 | C12 | C11 | 178.9° | 180.0° |
| C1 | C13 | C12 | H12 | 1.1° | 0.0° |
| O1 | C1 | C13 | C12 | 1.3° | 0.0° |
| C4 | C5 | O3 | C6 | 16.2° | 180.0° |
| C4 | C5 | O3 | C11 | 179.1° | 180.0° |
| C4 | C5 | C11 | C12 | 0.7° | 0.0° |
| C4 | C5 | C11 | H4 | 179.3° | 180.0° |
| C13 | C12 | C11 | C5 | 1.2° | 0.0° |
| C13 | C12 | C11 | H12 | 180.0° | 180.0° |
| C13 | C12 | C11 | H4 | 178.9° | 180.0° |
| O3 | C6 | C7 | H2 | 120.8° | 120.0° |
| O3 | C6 | C7 | H3 | 120.7° | 120.0° |
| C6 | O3 | C5 | C11 | 162.9° | 0.0° |
| O3 | C6 | C7 | C10 | 50.1° | 175.0° |
| O3 | C6 | C7 | C8 | 57.5° | 87.5° |
| O3 | C6 | H2 | H3 | 117.7° | 120.0° |
| O3 | C6 | C7 | H5 | 177.5° | 43.8° |
| C7 | C6 | O3 | C5 | 160.9° | 180.0° |
| C6 | C7 | C10 | C8 | 122.6° | 114.6° |
| C6 | C7 | C10 | H5 | 127.5° | 130.8° |
| C6 | C7 | C8 | H5 | 125.2° | 130.8° |
| C6 | C7 | C10 | C9 | 128.5° | 140.0° |
| C6 | C7 | C8 | C9 | 130.6° | 140.0° |
| C7 | C6 | H2 | H3 | 117.7° | 120.0° |
| C6 | C7 | C8 | H6 | 112.9° | 105.4° |
| C6 | C7 | C8 | H7 | 14.1° | 25.4° |
| C6 | C7 | C10 | H10 | 12.0° | 25.5° |
| C6 | C7 | C10 | H11 | 115.0° | 105.5° |
| O3 | C5 | C11 | C12 | 179.8° | 180.0° |
| O3 | C5 | C4 | H1 | 0.9° | 0.1° |
| C5 | O3 | C6 | H2 | 78.4° | 60.0° |
| C5 | O3 | C6 | H3 | 40.2° | 60.0° |
| O3 | C5 | C11 | H4 | 0.2° | 0.0° |
| C5 | C11 | C12 | H4 | 180.0° | 180.0° |
| C11 | C5 | C4 | H1 | 179.9° | 180.0° |
| C5 | C11 | C12 | H12 | 178.8° | 180.0° |
| C10 | C7 | C8 | H5 | 110.0° | 114.6° |
| C7 | C10 | C9 | H10 | 116.5° | 114.6° |
| C7 | C10 | C9 | H11 | 116.5° | 114.5° |
| C10 | C7 | C8 | C9 | 5.9° | 25.4° |
| C10 | C7 | C6 | H2 | 70.6° | 55.0° |
| C10 | C7 | C6 | H3 | 170.9° | 65.0° |
| C10 | C7 | C8 | H6 | 122.4° | 140.0° |
| C10 | C7 | C8 | H7 | 110.6° | 89.1° |
| C7 | C10 | C9 | H8 | 122.6° | 89.1° |
| C7 | C10 | C9 | H9 | 110.6° | 140.0° |
| C7 | C10 | H10 | H11 | 129.3° | 131.3° |
| C7 | C8 | C9 | H6 | 116.5° | 114.6° |
| C7 | C8 | C9 | H7 | 116.5° | 114.6° |
| C8 | C7 | C6 | H2 | 178.3° | 152.5° |
| C8 | C7 | C6 | H3 | 63.2° | 32.5° |
| C7 | C8 | H6 | H7 | 129.4° | 131.2° |
| C7 | C8 | C9 | H8 | 122.5° | 89.1° |
| C7 | C8 | C9 | H9 | 110.7° | 140.1° |
| C8 | C7 | C10 | H10 | 110.7° | 89.1° |
| C8 | C7 | C10 | H11 | 122.4° | 140.0° |
| C10 | C9 | C8 | H8 | 116.6° | 114.5° |
| C10 | C9 | C8 | H9 | 116.6° | 114.7° |
| C9 | C10 | C7 | H5 | 104.0° | 89.2° |
| C10 | C9 | C8 | H6 | 122.4° | 140.0° |
| C10 | C9 | C8 | H7 | 110.6° | 89.1° |
| C10 | C9 | H8 | H9 | 129.1° | 131.3° |
| C9 | C10 | H10 | H11 | 129.3° | 131.2° |
| C9 | C8 | C7 | H5 | 104.1° | 89.2° |
| C9 | C8 | H6 | H7 | 129.4° | 131.2° |
| C8 | C9 | H8 | H9 | 129.2° | 131.2° |
| C8 | C9 | C10 | H10 | 110.6° | 89.1° |
| C8 | C9 | C10 | H11 | 122.5° | 139.9° |
| H2 | C6 | C7 | H5 | 56.7° | 76.2° |
| H3 | C6 | C7 | H5 | 61.8° | 163.8° |
| H4 | C11 | C12 | H12 | 1.2° | 0.0° |
| H5 | C7 | C8 | H6 | 12.4° | 25.4° |
| H5 | C7 | C8 | H7 | 139.4° | 156.3° |
| H5 | C7 | C10 | H10 | 139.4° | 156.3° |
| H5 | C7 | C10 | H11 | 12.5° | 25.3° |
| H6 | C8 | C9 | H8 | 121.0° | 25.5° |
| H6 | C8 | C9 | H9 | 5.8° | 105.3° |
| H7 | C8 | C9 | H8 | 6.0° | 156.3° |
| H7 | C8 | C9 | H9 | 132.8° | 25.5° |
| H8 | C9 | C10 | H10 | 6.1° | 156.3° |
| H8 | C9 | C10 | H11 | 120.9° | 25.4° |
| H9 | C9 | C10 | H10 | 132.8° | 25.5° |
| H9 | C9 | C10 | H11 | 5.9° | 105.5° |
