MW6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C11 | sing | 1.40Å | 1.37Å | |
| C11 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | S1 | sing | 1.76Å | 1.77Å | |
| C7 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| S1 | C6 | sing | 1.81Å | 1.81Å | |
| C9 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| O1 | C3 | doub | 1.21Å | 1.21Å | |
| C3 | N1 | sing | 1.34Å | 1.38Å | |
| C3 | C2 | sing | 1.51Å | 1.51Å | |
| N1 | C4 | sing | 1.34Å | 1.38Å | |
| C6 | C2 | sing | 1.53Å | 1.52Å | |
| C4 | O2 | doub | 1.21Å | 1.22Å | |
| C4 | C5 | sing | 1.51Å | 1.50Å | |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C1 | C5 | sing | 1.53Å | 1.52Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H11 | sing | 1.08Å | 1.08Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| N2 | H13 | sing | 0.97Å | 1.00Å | |
| N2 | H14 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C11 | C12 | 120.9° | 120.0° |
| N2 | C11 | C10 | 120.3° | 120.0° |
| C11 | N2 | H13 | 109.5° | 120.0° |
| C11 | N2 | H14 | 109.5° | 119.9° |
| C12 | C11 | C10 | 118.7° | 119.9° |
| C11 | C12 | C7 | 120.6° | 119.8° |
| C11 | C12 | H12 | 119.7° | 120.1° |
| C11 | C10 | C9 | 120.8° | 120.1° |
| C11 | C10 | H11 | 119.6° | 119.9° |
| C12 | C7 | S1 | 120.1° | 120.0° |
| C12 | C7 | C8 | 119.5° | 120.0° |
| C7 | C12 | H12 | 119.7° | 120.1° |
| C10 | C9 | C8 | 120.3° | 120.2° |
| C9 | C10 | H11 | 119.6° | 120.0° |
| C10 | C9 | H10 | 119.8° | 119.9° |
| S1 | C7 | C8 | 120.4° | 120.0° |
| C7 | S1 | C6 | 100.4° | 103.0° |
| C7 | C8 | C9 | 120.1° | 120.0° |
| C7 | C8 | H9 | 119.9° | 120.0° |
| S1 | C6 | C2 | 118.2° | 109.5° |
| S1 | C6 | H8 | 107.2° | 109.5° |
| S1 | C6 | H7 | 107.2° | 109.4° |
| C9 | C8 | H9 | 120.0° | 120.0° |
| C8 | C9 | H10 | 119.8° | 119.9° |
| O1 | C3 | N1 | 120.6° | 119.3° |
| O1 | C3 | C2 | 121.9° | 119.4° |
| N1 | C3 | C2 | 117.5° | 121.3° |
| C3 | N1 | C4 | 126.4° | 122.6° |
| C3 | N1 | H4 | 116.8° | 118.7° |
| C3 | C2 | C6 | 113.5° | 109.6° |
| C3 | C2 | C1 | 111.2° | 109.3° |
| C3 | C2 | H3 | 106.5° | 109.4° |
| N1 | C4 | O2 | 121.3° | 119.3° |
| N1 | C4 | C5 | 116.7° | 121.3° |
| C4 | N1 | H4 | 116.8° | 118.7° |
| C6 | C2 | C1 | 112.5° | 109.5° |
| C2 | C6 | H8 | 107.2° | 109.5° |
| C2 | C6 | H7 | 107.3° | 109.5° |
| C6 | C2 | H3 | 106.3° | 109.6° |
| O2 | C4 | C5 | 121.9° | 119.4° |
| C4 | C5 | C1 | 113.4° | 109.2° |
| C4 | C5 | H6 | 108.5° | 109.5° |
| C4 | C5 | H5 | 108.4° | 109.6° |
| C2 | C1 | C5 | 109.8° | 108.6° |
| C2 | C1 | H2 | 109.4° | 109.6° |
| C2 | C1 | H1 | 109.4° | 109.8° |
| C1 | C2 | H3 | 106.3° | 109.5° |
| C1 | C5 | H6 | 108.5° | 109.5° |
| C1 | C5 | H5 | 108.5° | 109.6° |
| C5 | C1 | H2 | 109.4° | 109.6° |
| C5 | C1 | H1 | 109.4° | 109.6° |
| H6 | C5 | H5 | 109.5° | 109.5° |
| H8 | C6 | H7 | 109.5° | 109.4° |
| H2 | C1 | H1 | 109.5° | 109.6° |
| H13 | N2 | H14 | 109.5° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C11 | C12 | C10 | 179.7° | 180.0° |
| N2 | C11 | C12 | C7 | 179.5° | 180.0° |
| N2 | C11 | C10 | C9 | 179.7° | 179.7° |
| N2 | C11 | C10 | H11 | 0.3° | 0.0° |
| N2 | C11 | C12 | H12 | 0.5° | 0.1° |
| C11 | N2 | H13 | H14 | 120.0° | 179.9° |
| C11 | C12 | C7 | H12 | 180.0° | 179.9° |
| C12 | C11 | C10 | C9 | 0.0° | 0.3° |
| C11 | C12 | C7 | S1 | 179.3° | 180.0° |
| C11 | C12 | C7 | C8 | 0.3° | 0.3° |
| C12 | C11 | C10 | H11 | 180.0° | 180.0° |
| C12 | C11 | N2 | H13 | 180.0° | 0.0° |
| C12 | C11 | N2 | H14 | 60.0° | 180.0° |
| C10 | C11 | C12 | C7 | 0.2° | 0.0° |
| C11 | C10 | C9 | H11 | 180.0° | 179.7° |
| C11 | C10 | C9 | C8 | 0.1° | 0.3° |
| C11 | C10 | C9 | H10 | 179.9° | 179.7° |
| C10 | C11 | C12 | H12 | 179.8° | 180.0° |
| C10 | C11 | N2 | H13 | 0.3° | 179.9° |
| C10 | C11 | N2 | H14 | 120.3° | 0.0° |
| C12 | C7 | S1 | C8 | 179.0° | 179.7° |
| C12 | C7 | S1 | C6 | 165.8° | 179.7° |
| C12 | C7 | C8 | C9 | 0.2° | 0.2° |
| C12 | C7 | C8 | H9 | 179.8° | 179.7° |
| C10 | C9 | C8 | C7 | 0.0° | 0.1° |
| C10 | C9 | C8 | H10 | 180.0° | 180.0° |
| C10 | C9 | C8 | H9 | 180.0° | 180.0° |
| S1 | C7 | C8 | C9 | 179.2° | 180.0° |
| C7 | S1 | C6 | C2 | 159.7° | 180.0° |
| C7 | S1 | C6 | H8 | 38.5° | 60.0° |
| C7 | S1 | C6 | H7 | 79.0° | 60.0° |
| S1 | C7 | C8 | H9 | 0.8° | 0.0° |
| S1 | C7 | C12 | H12 | 0.7° | 0.1° |
| C8 | C7 | S1 | C6 | 13.2° | 0.0° |
| C7 | C8 | C9 | H9 | 180.0° | 180.0° |
| C7 | C8 | C9 | H10 | 180.0° | 180.0° |
| C8 | C7 | C12 | H12 | 179.7° | 179.8° |
| S1 | C6 | C2 | C3 | 54.8° | 65.2° |
| S1 | C6 | C2 | H8 | 121.2° | 120.1° |
| S1 | C6 | C2 | H7 | 121.2° | 120.0° |
| S1 | C6 | C2 | C1 | 72.5° | 175.0° |
| S1 | C6 | H8 | H7 | 116.1° | 120.0° |
| S1 | C6 | C2 | H3 | 171.5° | 54.8° |
| C8 | C9 | C10 | H11 | 179.9° | 180.0° |
| O1 | C3 | N1 | C2 | 177.8° | 179.4° |
| O1 | C3 | N1 | C4 | 179.7° | 179.4° |
| O1 | C3 | C2 | C6 | 24.3° | 30.7° |
| O1 | C3 | C2 | C1 | 152.3° | 150.8° |
| O1 | C3 | N1 | H4 | 0.3° | 0.9° |
| O1 | C3 | C2 | H3 | 92.3° | 89.4° |
| C3 | N1 | C4 | H4 | 180.0° | 179.7° |
| N1 | C3 | C2 | C6 | 157.9° | 148.6° |
| C3 | N1 | C4 | O2 | 176.8° | 179.7° |
| C3 | N1 | C4 | C5 | 0.6° | 0.3° |
| N1 | C3 | C2 | C1 | 29.9° | 28.6° |
| N1 | C3 | C2 | H3 | 85.5° | 91.2° |
| C2 | C3 | N1 | C4 | 1.8° | 0.0° |
| C3 | C2 | C6 | C1 | 127.3° | 119.8° |
| C3 | C2 | C6 | H3 | 116.7° | 120.0° |
| C3 | C2 | C1 | H3 | 115.5° | 119.8° |
| C3 | C2 | C1 | C5 | 54.2° | 55.4° |
| C2 | C3 | N1 | H4 | 178.1° | 179.7° |
| C3 | C2 | C6 | H8 | 66.4° | 54.9° |
| C3 | C2 | C6 | H7 | 176.0° | 174.9° |
| C3 | C2 | C1 | H2 | 174.2° | 64.3° |
| C3 | C2 | C1 | H1 | 65.8° | 175.2° |
| N1 | C4 | O2 | C5 | 177.2° | 180.0° |
| N1 | C4 | C5 | C1 | 25.7° | 29.1° |
| N1 | C4 | C5 | H6 | 146.3° | 149.0° |
| N1 | C4 | C5 | H5 | 94.9° | 90.9° |
| C6 | C2 | C1 | H3 | 116.0° | 120.2° |
| C6 | C2 | C1 | C5 | 177.3° | 175.5° |
| C2 | C6 | H8 | H7 | 116.1° | 120.0° |
| C6 | C2 | C1 | H2 | 57.2° | 55.8° |
| C6 | C2 | C1 | H1 | 62.7° | 64.7° |
| O2 | C4 | C5 | C1 | 156.9° | 150.9° |
| O2 | C4 | N1 | H4 | 3.2° | 0.5° |
| O2 | C4 | C5 | H6 | 36.3° | 31.0° |
| O2 | C4 | C5 | H5 | 82.5° | 89.1° |
| C4 | C5 | C1 | C2 | 52.9° | 55.6° |
| C4 | C5 | C1 | H6 | 120.6° | 119.9° |
| C4 | C5 | C1 | H5 | 120.6° | 120.0° |
| C5 | C4 | N1 | H4 | 179.4° | 179.5° |
| C4 | C5 | H6 | H5 | 118.2° | 120.2° |
| C4 | C5 | C1 | H2 | 172.9° | 64.1° |
| C4 | C5 | C1 | H1 | 67.2° | 175.5° |
| C2 | C1 | C5 | H2 | 120.0° | 119.7° |
| C2 | C1 | C5 | H1 | 120.0° | 119.9° |
| C2 | C1 | C5 | H6 | 173.5° | 175.5° |
| C2 | C1 | C5 | H5 | 67.7° | 64.3° |
| C1 | C2 | C6 | H8 | 166.3° | 65.0° |
| C1 | C2 | C6 | H7 | 48.7° | 55.0° |
| C2 | C1 | H2 | H1 | 119.8° | 120.6° |
| C1 | C5 | H6 | H5 | 118.2° | 120.1° |
| C5 | C1 | H2 | H1 | 119.9° | 120.4° |
| C5 | C1 | C2 | H3 | 61.3° | 64.3° |
| H6 | C5 | C1 | H2 | 66.5° | 55.8° |
| H6 | C5 | C1 | H1 | 53.4° | 64.6° |
| H5 | C5 | C1 | H2 | 52.3° | 175.9° |
| H5 | C5 | C1 | H1 | 172.2° | 55.6° |
| H8 | C6 | C2 | H3 | 50.3° | 174.9° |
| H7 | C6 | C2 | H3 | 67.3° | 65.2° |
| H9 | C8 | C9 | H10 | 0.0° | 0.0° |
| H11 | C10 | C9 | H10 | 0.1° | 0.0° |
| H2 | C1 | C2 | H3 | 58.8° | 175.9° |
| H1 | C1 | C2 | H3 | 178.7° | 55.5° |
