WSM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | N2 | sing | 1.47Å | 1.49Å | |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| O2 | C11 | doub | 1.21Å | 1.21Å | |
| N2 | C4 | sing | 1.40Å | 1.42Å | |
| N2 | C11 | sing | 1.35Å | 1.37Å | |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C1 | N1 | sing | 1.47Å | 1.47Å | |
| C6 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C9 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | C10 | sing | 1.51Å | 1.50Å | |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | O1 | sing | 1.36Å | 1.37Å | |
| C10 | O1 | sing | 1.43Å | 1.42Å | |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| N1 | H2 | sing | 1.01Å | 1.00Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C2 | H12 | sing | 1.09Å | 1.10Å | |
| C2 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C3 | H15 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C3 | C2 | 112.4° | 109.5° |
| C3 | N2 | C4 | 120.6° | 120.5° |
| C3 | N2 | C11 | 118.1° | 120.5° |
| N2 | C3 | H14 | 108.7° | 109.4° |
| N2 | C3 | H15 | 108.7° | 109.5° |
| C3 | C2 | C1 | 113.8° | 109.5° |
| C3 | C2 | H12 | 108.4° | 109.5° |
| C3 | C2 | H13 | 108.4° | 109.5° |
| C2 | C3 | H14 | 108.7° | 109.5° |
| C2 | C3 | H15 | 108.7° | 109.5° |
| O2 | C11 | N2 | 122.1° | 120.1° |
| O2 | C11 | C10 | 120.7° | 120.3° |
| C4 | N2 | C11 | 121.2° | 119.0° |
| N2 | C4 | C5 | 122.6° | 120.7° |
| N2 | C4 | C9 | 119.4° | 119.3° |
| N2 | C11 | C10 | 117.1° | 119.6° |
| C6 | C5 | C4 | 120.5° | 119.8° |
| C5 | C6 | C7 | 120.2° | 120.2° |
| C6 | C5 | H4 | 119.8° | 120.1° |
| C5 | C6 | H5 | 119.9° | 119.9° |
| C5 | C4 | C9 | 118.0° | 120.0° |
| C4 | C5 | H4 | 119.8° | 120.1° |
| C2 | C1 | N1 | 113.3° | 109.4° |
| C2 | C1 | H10 | 108.5° | 109.5° |
| C2 | C1 | H11 | 108.5° | 109.4° |
| C1 | C2 | H12 | 108.4° | 109.5° |
| C1 | C2 | H13 | 108.4° | 109.5° |
| C1 | N1 | H1 | 109.5° | 111.0° |
| C1 | N1 | H2 | 109.4° | 111.0° |
| N1 | C1 | H10 | 108.5° | 109.5° |
| N1 | C1 | H11 | 108.5° | 109.5° |
| C6 | C7 | C8 | 120.2° | 120.3° |
| C7 | C6 | H5 | 119.9° | 119.9° |
| C6 | C7 | H6 | 119.9° | 119.9° |
| C4 | C9 | C8 | 121.5° | 119.8° |
| C4 | C9 | O1 | 121.9° | 119.5° |
| C11 | C10 | O1 | 117.6° | 109.5° |
| C11 | C10 | H8 | 107.4° | 109.3° |
| C11 | C10 | H9 | 107.4° | 109.8° |
| C7 | C8 | C9 | 119.5° | 119.9° |
| C8 | C7 | H6 | 119.9° | 119.8° |
| C7 | C8 | H7 | 120.3° | 120.1° |
| C8 | C9 | O1 | 116.5° | 120.7° |
| C9 | C8 | H7 | 120.3° | 120.0° |
| C9 | O1 | C10 | 118.6° | 116.7° |
| O1 | C10 | H8 | 107.4° | 109.4° |
| O1 | C10 | H9 | 107.4° | 109.5° |
| H1 | N1 | H2 | 109.5° | 111.0° |
| H8 | C10 | H9 | 109.5° | 109.4° |
| H10 | C1 | H11 | 109.4° | 109.5° |
| H12 | C2 | H13 | 109.5° | 109.5° |
| H14 | C3 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C3 | C2 | H14 | 120.4° | 119.9° |
| N2 | C3 | C2 | H15 | 120.4° | 120.0° |
| C3 | N2 | C11 | O2 | 4.2° | 1.7° |
| C3 | N2 | C4 | C11 | 177.9° | 179.9° |
| C3 | N2 | C4 | C5 | 3.8° | 15.3° |
| N2 | C3 | C2 | C1 | 102.2° | 180.0° |
| C3 | N2 | C4 | C9 | 174.4° | 164.5° |
| C3 | N2 | C11 | C10 | 174.1° | 177.9° |
| N2 | C3 | C2 | H12 | 18.4° | 60.0° |
| N2 | C3 | C2 | H13 | 137.1° | 60.0° |
| N2 | C3 | H14 | H15 | 118.6° | 120.1° |
| C2 | C3 | N2 | C4 | 96.7° | 90.0° |
| C2 | C3 | N2 | C11 | 85.4° | 90.0° |
| C3 | C2 | C1 | H12 | 120.7° | 120.0° |
| C3 | C2 | C1 | H13 | 120.7° | 120.0° |
| C3 | C2 | C1 | N1 | 47.4° | 180.0° |
| C3 | C2 | C1 | H10 | 168.0° | 60.0° |
| C3 | C2 | C1 | H11 | 73.2° | 60.0° |
| C3 | C2 | H12 | H13 | 118.1° | 120.0° |
| C2 | C3 | H14 | H15 | 118.6° | 120.0° |
| O2 | C11 | N2 | C4 | 173.8° | 178.3° |
| O2 | C11 | N2 | C10 | 178.2° | 179.6° |
| O2 | C11 | C10 | O1 | 160.1° | 148.5° |
| O2 | C11 | C10 | H8 | 78.8° | 28.7° |
| O2 | C11 | C10 | H9 | 38.9° | 91.3° |
| N2 | C4 | C5 | C6 | 176.2° | 179.7° |
| N2 | C4 | C5 | C9 | 178.1° | 179.7° |
| C4 | N2 | C11 | C10 | 8.0° | 2.1° |
| N2 | C4 | C9 | C8 | 178.8° | 179.7° |
| N2 | C4 | C9 | O1 | 1.5° | 0.4° |
| N2 | C4 | C5 | H4 | 3.8° | 0.3° |
| C4 | N2 | C3 | H14 | 23.8° | 30.0° |
| C4 | N2 | C3 | H15 | 142.9° | 150.0° |
| C11 | N2 | C4 | C5 | 178.4° | 164.8° |
| C11 | N2 | C4 | C9 | 3.5° | 15.5° |
| N2 | C11 | C10 | O1 | 21.7° | 31.9° |
| N2 | C11 | C10 | H8 | 99.5° | 151.7° |
| N2 | C11 | C10 | H9 | 142.8° | 88.3° |
| C11 | N2 | C3 | H14 | 154.2° | 150.1° |
| C11 | N2 | C3 | H15 | 35.1° | 30.0° |
| C6 | C5 | C4 | H4 | 180.0° | 180.0° |
| C5 | C6 | C7 | H5 | 180.0° | 179.9° |
| C6 | C5 | C4 | C9 | 1.9° | 0.0° |
| C5 | C6 | C7 | C8 | 1.8° | 0.1° |
| C5 | C6 | C7 | H6 | 178.2° | 179.9° |
| C4 | C5 | C6 | C7 | 1.3° | 0.0° |
| C5 | C4 | C9 | C8 | 0.6° | 0.0° |
| C5 | C4 | C9 | O1 | 179.7° | 179.9° |
| C4 | C5 | C6 | H5 | 178.7° | 180.0° |
| C2 | C1 | N1 | H10 | 120.6° | 120.0° |
| C2 | C1 | N1 | H11 | 120.6° | 119.9° |
| C2 | C1 | N1 | H1 | 180.0° | 180.0° |
| C2 | C1 | N1 | H2 | 60.0° | 56.1° |
| C2 | C1 | H10 | H11 | 118.2° | 120.0° |
| C1 | C2 | H12 | H13 | 118.0° | 120.0° |
| C1 | C2 | C3 | H14 | 137.3° | 60.0° |
| C1 | C2 | C3 | H15 | 18.2° | 60.0° |
| C1 | N1 | H1 | H2 | 120.0° | 123.9° |
| N1 | C1 | H10 | H11 | 118.3° | 120.1° |
| N1 | C1 | C2 | H12 | 73.2° | 60.0° |
| N1 | C1 | C2 | H13 | 168.1° | 60.0° |
| C6 | C7 | C8 | H6 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 4.2° | 0.1° |
| C7 | C6 | C5 | H4 | 178.7° | 180.0° |
| C6 | C7 | C8 | H7 | 175.8° | 180.0° |
| C4 | C9 | C8 | C7 | 3.6° | 0.0° |
| C4 | C9 | C8 | O1 | 179.8° | 179.9° |
| C4 | C9 | O1 | C10 | 12.7° | 32.7° |
| C9 | C4 | C5 | H4 | 178.1° | 180.0° |
| C4 | C9 | C8 | H7 | 176.4° | 179.9° |
| C11 | C10 | O1 | C9 | 24.0° | 46.7° |
| C11 | C10 | O1 | H8 | 121.1° | 119.7° |
| C11 | C10 | O1 | H9 | 121.2° | 120.4° |
| C11 | C10 | H8 | H9 | 116.3° | 120.2° |
| C7 | C8 | C9 | H7 | 180.0° | 179.9° |
| C7 | C8 | C9 | O1 | 176.6° | 179.9° |
| C8 | C7 | C6 | H5 | 178.2° | 180.0° |
| C8 | C9 | O1 | C10 | 167.0° | 147.2° |
| C9 | C8 | C7 | H6 | 175.8° | 179.9° |
| O1 | C9 | C8 | H7 | 3.4° | 0.2° |
| C9 | O1 | C10 | H8 | 97.2° | 166.4° |
| C9 | O1 | C10 | H9 | 145.2° | 73.7° |
| O1 | C10 | H8 | H9 | 116.4° | 119.9° |
| H1 | N1 | C1 | H10 | 59.4° | 60.0° |
| H1 | N1 | C1 | H11 | 59.4° | 60.1° |
| H2 | N1 | C1 | H10 | 179.4° | 63.9° |
| H2 | N1 | C1 | H11 | 60.6° | 176.0° |
| H4 | C5 | C6 | H5 | 1.3° | 0.0° |
| H5 | C6 | C7 | H6 | 1.8° | 0.0° |
| H6 | C7 | C8 | H7 | 4.2° | 0.0° |
| H10 | C1 | C2 | H12 | 47.3° | 180.0° |
| H10 | C1 | C2 | H13 | 71.3° | 60.0° |
| H11 | C1 | C2 | H12 | 166.2° | 60.0° |
| H11 | C1 | C2 | H13 | 47.5° | 180.0° |
| H12 | C2 | C3 | H14 | 102.0° | 180.0° |
| H12 | C2 | C3 | H15 | 138.8° | 60.0° |
| H13 | C2 | C3 | H14 | 16.7° | 60.0° |
| H13 | C2 | C3 | H15 | 102.4° | 180.0° |
