W1B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N3 | C10 | sing | 1.39Å | 1.39Å | |
| C11 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| O4 | C12 | sing | 1.36Å | 1.36Å | |
| C10 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | C7 | doub | 1.40Å | 1.40Å | Aromatic |
| O1 | C5 | doub | 1.21Å | 1.21Å | |
| C9 | C8 | doub | 1.36Å | 1.36Å | Aromatic |
| C7 | C8 | sing | 1.40Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.47Å | 1.48Å | |
| N2 | C6 | sing | 1.35Å | 1.33Å | |
| N2 | C1 | sing | 1.47Å | 1.44Å | |
| C5 | N1 | sing | 1.34Å | 1.35Å | |
| C5 | C1 | sing | 1.51Å | 1.50Å | |
| N1 | C4 | sing | 1.34Å | 1.36Å | |
| C6 | O3 | doub | 1.22Å | 1.24Å | |
| C4 | O2 | doub | 1.21Å | 1.20Å | |
| C4 | C3 | sing | 1.51Å | 1.47Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C2 | C3 | sing | 1.53Å | 1.51Å | |
| N1 | H6 | sing | 0.97Å | 1.00Å | |
| N3 | H12 | sing | 0.97Å | 1.00Å | |
| N3 | H13 | sing | 0.97Å | 1.00Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| N2 | H7 | sing | 0.97Å | 1.00Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| O4 | H11 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N3 | C10 | C11 | 122.1° | 119.9° |
| N3 | C10 | C9 | 119.3° | 119.9° |
| C10 | N3 | H12 | 109.5° | 120.0° |
| C10 | N3 | H13 | 109.5° | 120.0° |
| C10 | C11 | C12 | 120.3° | 119.9° |
| C11 | C10 | C9 | 118.6° | 120.2° |
| C10 | C11 | H10 | 119.8° | 120.0° |
| C11 | C12 | O4 | 119.3° | 120.2° |
| C11 | C12 | C7 | 120.3° | 119.7° |
| C12 | C11 | H10 | 119.9° | 120.1° |
| O4 | C12 | C7 | 120.3° | 120.1° |
| C12 | O4 | H11 | 109.5° | 114.0° |
| C10 | C9 | C8 | 120.3° | 120.4° |
| C10 | C9 | H9 | 119.8° | 119.8° |
| C12 | C7 | C8 | 118.8° | 119.7° |
| C12 | C7 | C6 | 126.1° | 120.1° |
| O1 | C5 | N1 | 119.6° | 119.4° |
| O1 | C5 | C1 | 122.5° | 119.3° |
| C9 | C8 | C7 | 121.6° | 120.1° |
| C9 | C8 | H8 | 119.2° | 119.9° |
| C8 | C9 | H9 | 119.9° | 119.8° |
| C8 | C7 | C6 | 115.1° | 120.1° |
| C7 | C8 | H8 | 119.2° | 120.0° |
| C7 | C6 | N2 | 114.7° | 120.0° |
| C7 | C6 | O3 | 122.6° | 120.0° |
| C6 | N2 | C1 | 119.9° | 120.0° |
| N2 | C6 | O3 | 122.7° | 120.0° |
| C6 | N2 | H7 | 120.0° | 120.0° |
| N2 | C1 | C5 | 107.9° | 109.6° |
| N2 | C1 | C2 | 107.5° | 109.4° |
| N2 | C1 | H1 | 110.1° | 109.6° |
| C1 | N2 | H7 | 120.1° | 120.0° |
| N1 | C5 | C1 | 117.9° | 121.3° |
| C5 | N1 | C4 | 127.4° | 122.6° |
| C5 | N1 | H6 | 116.3° | 118.7° |
| C5 | C1 | C2 | 113.1° | 109.0° |
| C5 | C1 | H1 | 109.2° | 109.6° |
| N1 | C4 | O2 | 119.1° | 119.4° |
| N1 | C4 | C3 | 115.2° | 121.3° |
| C4 | N1 | H6 | 116.3° | 118.7° |
| O2 | C4 | C3 | 124.1° | 119.3° |
| C4 | C3 | C2 | 115.6° | 109.1° |
| C4 | C3 | H5 | 107.9° | 109.5° |
| C4 | C3 | H4 | 107.9° | 109.5° |
| C1 | C2 | C3 | 107.5° | 108.6° |
| C1 | C2 | H3 | 109.9° | 109.6° |
| C1 | C2 | H2 | 110.0° | 109.8° |
| C2 | C1 | H1 | 109.0° | 109.7° |
| C3 | C2 | H3 | 110.0° | 109.6° |
| C3 | C2 | H2 | 109.9° | 109.6° |
| C2 | C3 | H5 | 107.9° | 109.6° |
| C2 | C3 | H4 | 107.9° | 109.5° |
| H12 | N3 | H13 | 109.5° | 120.0° |
| H3 | C2 | H2 | 109.5° | 109.6° |
| H5 | C3 | H4 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | C10 | C11 | C9 | 178.1° | 180.0° |
| N3 | C10 | C11 | C12 | 177.5° | 179.7° |
| N3 | C10 | C9 | C8 | 179.0° | 180.0° |
| C10 | N3 | H12 | H13 | 120.0° | 179.9° |
| N3 | C10 | C9 | H9 | 1.0° | 0.1° |
| N3 | C10 | C11 | H10 | 2.5° | 0.0° |
| C10 | C11 | C12 | H10 | 180.0° | 179.7° |
| C10 | C11 | C12 | O4 | 179.2° | 180.0° |
| C10 | C11 | C12 | C7 | 1.5° | 0.6° |
| C11 | C10 | C9 | C8 | 0.8° | 0.1° |
| C11 | C10 | N3 | H12 | 180.0° | 179.9° |
| C11 | C10 | N3 | H13 | 60.0° | 0.1° |
| C11 | C10 | C9 | H9 | 179.2° | 180.0° |
| C11 | C12 | O4 | C7 | 177.7° | 179.4° |
| C12 | C11 | C10 | C9 | 0.6° | 0.3° |
| C11 | C12 | C7 | C8 | 1.0° | 0.6° |
| C11 | C12 | C7 | C6 | 175.7° | 179.7° |
| C11 | C12 | O4 | H11 | 180.0° | 90.0° |
| O4 | C12 | C7 | C8 | 178.7° | 180.0° |
| O4 | C12 | C7 | C6 | 2.0° | 0.3° |
| O4 | C12 | C11 | H10 | 0.8° | 0.3° |
| C10 | C9 | C8 | H9 | 180.0° | 179.9° |
| C10 | C9 | C8 | C7 | 1.3° | 0.1° |
| C9 | C10 | N3 | H12 | 1.9° | 0.1° |
| C9 | C10 | N3 | H13 | 121.9° | 180.0° |
| C10 | C9 | C8 | H8 | 178.6° | 180.0° |
| C9 | C10 | C11 | H10 | 179.4° | 180.0° |
| C12 | C7 | C8 | C9 | 0.4° | 0.2° |
| C12 | C7 | C8 | C6 | 177.0° | 179.7° |
| C12 | C7 | C6 | N2 | 6.2° | 179.7° |
| C12 | C7 | C6 | O3 | 177.3° | 0.3° |
| C12 | C7 | C8 | H8 | 179.5° | 179.7° |
| C7 | C12 | C11 | H10 | 178.5° | 179.7° |
| C7 | C12 | O4 | H11 | 2.3° | 90.6° |
| O1 | C5 | C1 | N2 | 34.9° | 31.1° |
| O1 | C5 | N1 | C1 | 179.5° | 179.9° |
| O1 | C5 | N1 | C4 | 175.9° | 179.4° |
| O1 | C5 | C1 | C2 | 153.6° | 150.7° |
| O1 | C5 | N1 | H6 | 4.2° | 0.4° |
| O1 | C5 | C1 | H1 | 84.8° | 89.2° |
| C9 | C8 | C7 | H8 | 180.0° | 180.0° |
| C9 | C8 | C7 | C6 | 177.4° | 180.0° |
| C8 | C7 | C6 | N2 | 170.6° | 0.0° |
| C8 | C7 | C6 | O3 | 5.9° | 180.0° |
| C7 | C8 | C9 | H9 | 178.7° | 180.0° |
| C7 | C6 | N2 | O3 | 176.5° | 180.0° |
| C7 | C6 | N2 | C1 | 171.6° | 180.0° |
| C7 | C6 | N2 | H7 | 8.4° | 0.0° |
| C6 | C7 | C8 | H8 | 2.5° | 0.0° |
| C6 | N2 | C1 | H7 | 180.0° | 179.9° |
| C6 | N2 | C1 | C5 | 122.8° | 85.0° |
| C6 | N2 | C1 | C2 | 114.9° | 155.6° |
| C6 | N2 | C1 | H1 | 3.7° | 35.2° |
| N2 | C1 | C5 | N1 | 145.6° | 149.0° |
| N2 | C1 | C5 | C2 | 118.8° | 119.7° |
| N2 | C1 | C5 | H1 | 119.7° | 120.2° |
| C1 | N2 | C6 | O3 | 5.0° | 0.0° |
| N2 | C1 | C2 | H1 | 119.3° | 120.2° |
| N2 | C1 | C2 | C3 | 167.7° | 175.6° |
| N2 | C1 | C2 | H3 | 72.6° | 64.6° |
| N2 | C1 | C2 | H2 | 48.0° | 55.8° |
| C5 | N1 | C4 | H6 | 180.0° | 179.9° |
| C5 | N1 | C4 | O2 | 173.2° | 179.5° |
| C5 | N1 | C4 | C3 | 7.2° | 0.4° |
| N1 | C5 | C1 | C2 | 26.9° | 29.3° |
| N1 | C5 | C1 | H1 | 94.7° | 90.7° |
| C1 | C5 | N1 | C4 | 4.6° | 0.6° |
| C5 | C1 | C2 | H1 | 121.7° | 120.0° |
| C5 | C1 | C2 | C3 | 48.7° | 55.8° |
| C1 | C5 | N1 | H6 | 175.4° | 179.5° |
| C5 | C1 | C2 | H3 | 168.4° | 175.6° |
| C5 | C1 | C2 | H2 | 71.0° | 64.0° |
| C5 | C1 | N2 | H7 | 57.2° | 94.9° |
| N1 | C4 | O2 | C3 | 164.7° | 179.8° |
| N1 | C4 | C3 | C2 | 33.1° | 28.9° |
| N1 | C4 | C3 | H5 | 153.9° | 148.8° |
| N1 | C4 | C3 | H4 | 87.9° | 91.0° |
| O3 | C6 | N2 | H7 | 175.1° | 179.9° |
| O2 | C4 | C3 | C2 | 161.7° | 151.0° |
| O2 | C4 | N1 | H6 | 6.7° | 0.4° |
| O2 | C4 | C3 | H5 | 40.9° | 31.0° |
| O2 | C4 | C3 | H4 | 77.4° | 89.2° |
| C4 | C3 | C2 | C1 | 53.2° | 55.6° |
| C4 | C3 | C2 | H5 | 120.9° | 119.9° |
| C4 | C3 | C2 | H4 | 120.9° | 119.9° |
| C3 | C4 | N1 | H6 | 172.7° | 179.8° |
| C4 | C3 | C2 | H3 | 172.8° | 175.4° |
| C4 | C3 | C2 | H2 | 66.5° | 64.3° |
| C4 | C3 | H5 | H4 | 117.2° | 120.2° |
| C1 | C2 | C3 | H3 | 119.7° | 119.8° |
| C1 | C2 | C3 | H2 | 119.7° | 119.9° |
| C1 | C2 | H3 | H2 | 120.9° | 120.5° |
| C1 | C2 | C3 | H5 | 174.0° | 175.5° |
| C1 | C2 | C3 | H4 | 67.7° | 64.3° |
| C2 | C1 | N2 | H7 | 65.1° | 24.5° |
| C3 | C2 | H3 | H2 | 120.9° | 120.3° |
| C3 | C2 | C1 | H1 | 73.0° | 64.2° |
| C2 | C3 | H5 | H4 | 117.2° | 120.2° |
| H3 | C2 | C1 | H1 | 46.7° | 55.6° |
| H3 | C2 | C3 | H5 | 66.3° | 64.7° |
| H3 | C2 | C3 | H4 | 51.9° | 55.5° |
| H2 | C2 | C1 | H1 | 167.3° | 176.0° |
| H2 | C2 | C3 | H5 | 54.4° | 55.6° |
| H2 | C2 | C3 | H4 | 172.6° | 175.8° |
| H1 | C1 | N2 | H7 | 176.3° | 144.8° |
| H8 | C8 | C9 | H9 | 1.4° | 0.1° |
