W0J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C9 | doub | 1.39Å | 1.37Å | Aromatic |
| C8 | C7 | sing | 1.39Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C9 | N2 | sing | 1.32Å | 1.33Å | Aromatic |
| C7 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C5 | sing | 1.53Å | 1.53Å | |
| C1 | N | sing | 1.47Å | 1.47Å | |
| N2 | N3 | doub | 1.28Å | 1.35Å | Aromatic |
| C6 | N3 | sing | 1.33Å | 1.33Å | Aromatic |
| C6 | N1 | sing | 1.39Å | 1.38Å | |
| C5 | N1 | sing | 1.47Å | 1.47Å | |
| N1 | C4 | sing | 1.47Å | 1.47Å | |
| C | N | sing | 1.47Å | 1.46Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| N | H10 | sing | 1.01Å | 1.00Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C3 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C2 | H15 | sing | 1.09Å | 1.10Å | |
| C2 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C8 | C7 | 118.2° | 118.0° |
| C8 | C9 | N2 | 122.9° | 120.0° |
| C9 | C8 | H6 | 120.9° | 121.0° |
| C8 | C9 | H17 | 118.6° | 120.0° |
| C8 | C7 | C6 | 117.2° | 118.0° |
| C8 | C7 | H5 | 121.4° | 121.0° |
| C7 | C8 | H6 | 120.9° | 121.0° |
| C1 | C2 | C3 | 111.6° | 109.1° |
| C2 | C1 | C5 | 110.7° | 109.3° |
| C2 | C1 | N | 111.6° | 109.5° |
| C2 | C1 | H12 | 108.1° | 109.5° |
| C1 | C2 | H15 | 108.9° | 109.5° |
| C1 | C2 | H16 | 108.9° | 109.6° |
| C2 | C3 | C4 | 111.2° | 109.3° |
| C2 | C3 | H13 | 109.0° | 109.5° |
| C2 | C3 | H14 | 109.0° | 109.5° |
| C3 | C2 | H15 | 109.0° | 109.5° |
| C3 | C2 | H16 | 109.0° | 109.5° |
| C9 | N2 | N3 | 119.7° | 122.3° |
| N2 | C9 | H17 | 118.5° | 120.0° |
| C7 | C6 | N3 | 122.2° | 119.6° |
| C7 | C6 | N1 | 121.4° | 120.2° |
| C6 | C7 | H5 | 121.4° | 121.1° |
| C5 | C1 | N | 109.5° | 109.5° |
| C1 | C5 | N1 | 110.9° | 109.5° |
| C1 | C5 | H3 | 109.1° | 109.4° |
| C1 | C5 | H4 | 109.1° | 109.4° |
| C5 | C1 | H12 | 108.1° | 109.5° |
| C1 | N | C | 113.8° | 111.0° |
| C1 | N | H10 | 108.4° | 111.0° |
| N | C1 | H12 | 108.7° | 109.5° |
| N2 | N3 | C6 | 119.8° | 122.1° |
| N3 | C6 | N1 | 116.4° | 120.2° |
| C6 | N1 | C5 | 121.0° | 111.0° |
| C6 | N1 | C4 | 122.5° | 111.0° |
| C5 | N1 | C4 | 112.9° | 111.2° |
| N1 | C5 | H3 | 109.1° | 109.5° |
| N1 | C5 | H4 | 109.1° | 109.5° |
| N1 | C4 | C3 | 111.0° | 109.5° |
| N1 | C4 | H1 | 109.1° | 109.5° |
| N1 | C4 | H2 | 109.1° | 109.5° |
| N | C | H7 | 109.5° | 109.4° |
| N | C | H8 | 109.5° | 109.5° |
| N | C | H9 | 109.4° | 109.5° |
| C | N | H10 | 108.4° | 111.0° |
| C3 | C4 | H1 | 109.1° | 109.4° |
| C3 | C4 | H2 | 109.1° | 109.4° |
| C4 | C3 | H13 | 109.0° | 109.5° |
| C4 | C3 | H14 | 109.0° | 109.5° |
| H1 | C4 | H2 | 109.5° | 109.5° |
| H3 | C5 | H4 | 109.5° | 109.5° |
| H7 | C | H8 | 109.4° | 109.5° |
| H7 | C | H9 | 109.5° | 109.5° |
| H8 | C | H9 | 109.5° | 109.5° |
| H13 | C3 | H14 | 109.5° | 109.5° |
| H15 | C2 | H16 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C8 | C7 | H6 | 180.0° | 180.0° |
| C8 | C9 | N2 | H17 | 180.0° | 180.0° |
| C9 | C8 | C7 | C6 | 0.1° | 0.0° |
| C8 | C9 | N2 | N3 | 0.1° | 0.0° |
| C9 | C8 | C7 | H5 | 179.9° | 180.0° |
| C7 | C8 | C9 | N2 | 0.2° | 0.0° |
| C8 | C7 | C6 | H5 | 180.0° | 180.0° |
| C8 | C7 | C6 | N3 | 0.4° | 0.0° |
| C8 | C7 | C6 | N1 | 179.6° | 180.0° |
| C7 | C8 | C9 | H17 | 179.8° | 180.0° |
| C1 | C2 | C3 | H15 | 120.3° | 119.8° |
| C1 | C2 | C3 | H16 | 120.3° | 120.0° |
| C2 | C1 | C5 | N | 123.5° | 120.0° |
| C2 | C1 | C5 | H12 | 118.2° | 120.0° |
| C2 | C1 | N | H12 | 119.1° | 120.1° |
| C2 | C1 | C5 | N1 | 8.8° | 59.2° |
| C2 | C1 | N | C | 163.5° | 155.2° |
| C1 | C2 | C3 | C4 | 55.7° | 57.6° |
| C2 | C1 | C5 | H3 | 129.0° | 60.8° |
| C2 | C1 | C5 | H4 | 111.5° | 179.2° |
| C2 | C1 | N | H10 | 42.9° | 31.2° |
| C1 | C2 | C3 | H13 | 64.6° | 62.4° |
| C1 | C2 | C3 | H14 | 175.9° | 177.6° |
| C1 | C2 | H15 | H16 | 119.0° | 120.2° |
| C3 | C2 | C1 | C5 | 47.7° | 57.6° |
| C3 | C2 | C1 | N | 74.6° | 177.6° |
| C2 | C3 | C4 | N1 | 5.2° | 59.2° |
| C2 | C3 | C4 | H13 | 120.3° | 120.0° |
| C2 | C3 | C4 | H14 | 120.2° | 119.9° |
| C2 | C3 | C4 | H1 | 115.0° | 179.2° |
| C2 | C3 | C4 | H2 | 125.4° | 60.8° |
| C3 | C2 | C1 | H12 | 165.9° | 62.4° |
| C2 | C3 | H13 | H14 | 119.2° | 120.0° |
| C3 | C2 | H15 | H16 | 119.1° | 120.2° |
| C9 | N2 | N3 | C6 | 0.2° | 0.0° |
| N2 | C9 | C8 | H6 | 179.8° | 180.0° |
| C7 | C6 | N3 | N2 | 0.5° | 0.0° |
| C7 | C6 | N3 | N1 | 180.0° | 180.0° |
| C7 | C6 | N1 | C5 | 3.9° | 179.8° |
| C7 | C6 | N1 | C4 | 161.0° | 56.0° |
| C6 | C7 | C8 | H6 | 179.9° | 180.0° |
| C5 | C1 | N | H12 | 117.9° | 120.1° |
| C1 | C5 | N1 | C6 | 138.7° | 174.2° |
| C1 | C5 | N1 | H3 | 120.2° | 120.0° |
| C1 | C5 | N1 | H4 | 120.2° | 120.0° |
| C1 | C5 | N1 | C4 | 62.1° | 61.8° |
| C5 | C1 | N | C | 73.6° | 85.0° |
| C1 | C5 | H3 | H4 | 119.3° | 120.0° |
| C5 | C1 | N | H10 | 165.8° | 151.1° |
| C5 | C1 | C2 | H15 | 168.0° | 62.3° |
| C5 | C1 | C2 | H16 | 72.6° | 177.6° |
| N | C1 | C5 | N1 | 132.2° | 179.1° |
| C1 | N | C | H10 | 120.6° | 123.9° |
| N | C1 | C5 | H3 | 107.5° | 59.1° |
| N | C1 | C5 | H4 | 12.0° | 60.9° |
| C1 | N | C | H7 | 180.0° | 60.0° |
| C1 | N | C | H8 | 60.0° | 60.0° |
| C1 | N | C | H9 | 60.0° | 180.0° |
| N | C1 | C2 | H15 | 45.7° | 57.7° |
| N | C1 | C2 | H16 | 165.1° | 62.4° |
| N2 | N3 | C6 | N1 | 179.5° | 180.0° |
| N3 | N2 | C9 | H17 | 179.9° | 180.0° |
| N3 | C6 | N1 | C5 | 176.1° | 0.2° |
| N3 | C6 | N1 | C4 | 19.0° | 124.0° |
| N3 | C6 | C7 | H5 | 179.6° | 180.0° |
| C6 | N1 | C5 | C4 | 159.1° | 124.1° |
| C6 | N1 | C4 | C3 | 147.2° | 174.1° |
| C6 | N1 | C4 | H1 | 26.9° | 54.2° |
| C6 | N1 | C4 | H2 | 92.6° | 65.9° |
| C6 | N1 | C5 | H3 | 18.5° | 65.9° |
| C6 | N1 | C5 | H4 | 101.1° | 54.2° |
| N1 | C6 | C7 | H5 | 0.4° | 0.0° |
| C5 | N1 | C4 | C3 | 54.0° | 61.8° |
| C5 | N1 | C4 | H1 | 174.2° | 178.2° |
| C5 | N1 | C4 | H2 | 66.2° | 58.2° |
| N1 | C5 | H3 | H4 | 119.3° | 120.0° |
| N1 | C5 | C1 | H12 | 109.4° | 60.8° |
| N1 | C4 | C3 | H1 | 120.2° | 120.0° |
| N1 | C4 | C3 | H2 | 120.2° | 120.0° |
| N1 | C4 | H1 | H2 | 119.3° | 120.0° |
| C4 | N1 | C5 | H3 | 177.7° | 58.2° |
| C4 | N1 | C5 | H4 | 58.1° | 178.3° |
| N1 | C4 | C3 | H13 | 115.1° | 60.8° |
| N1 | C4 | C3 | H14 | 125.4° | 179.1° |
| N | C | H7 | H8 | 120.0° | 120.0° |
| N | C | H7 | H9 | 120.0° | 120.0° |
| N | C | H8 | H9 | 120.0° | 120.0° |
| C | N | C1 | H12 | 44.3° | 35.1° |
| C3 | C4 | H1 | H2 | 119.3° | 119.9° |
| C4 | C3 | H13 | H14 | 119.2° | 120.1° |
| C4 | C3 | C2 | H15 | 176.0° | 62.2° |
| C4 | C3 | C2 | H16 | 64.6° | 177.6° |
| H1 | C4 | C3 | H13 | 124.7° | 59.2° |
| H1 | C4 | C3 | H14 | 5.2° | 60.9° |
| H2 | C4 | C3 | H13 | 5.1° | 179.2° |
| H2 | C4 | C3 | H14 | 114.3° | 59.1° |
| H3 | C5 | C1 | H12 | 10.8° | 179.2° |
| H4 | C5 | C1 | H12 | 130.4° | 59.2° |
| H5 | C7 | C8 | H6 | 0.1° | 0.1° |
| H6 | C8 | C9 | H17 | 0.2° | 0.0° |
| H7 | C | H8 | H9 | 120.0° | 120.1° |
| H7 | C | N | H10 | 59.4° | 176.1° |
| H8 | C | N | H10 | 179.4° | 63.9° |
| H9 | C | N | H10 | 60.6° | 56.1° |
| H10 | N | C1 | H12 | 76.3° | 88.8° |
| H12 | C1 | C2 | H15 | 73.8° | 177.8° |
| H12 | C1 | C2 | H16 | 45.6° | 57.6° |
| H13 | C3 | C2 | H15 | 55.7° | 177.8° |
| H13 | C3 | C2 | H16 | 175.1° | 57.6° |
| H14 | C3 | C2 | H15 | 63.7° | 57.7° |
| H14 | C3 | C2 | H16 | 55.6° | 62.4° |
