DMX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.38Å | 1.41Å | Aromatic |
| C1 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.10Å | |
| C2 | C3 | doub | 1.38Å | 1.42Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | sing | 1.38Å | 1.42Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | doub | 1.38Å | 1.43Å | Aromatic |
| C4 | C7 | sing | 1.51Å | 1.58Å | |
| C5 | C6 | sing | 1.38Å | 1.42Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | N8 | sing | 1.47Å | 1.56Å | |
| C7 | H71 | sing | 1.09Å | 1.11Å | |
| C7 | H72 | sing | 1.09Å | 1.11Å | |
| N8 | C9 | sing | 1.47Å | 1.56Å | |
| N8 | C12 | sing | 1.47Å | 1.52Å | |
| N8 | C13 | sing | 1.47Å | 1.51Å | |
| C9 | C17 | sing | 1.53Å | 1.57Å | |
| C9 | H91 | sing | 1.09Å | 1.11Å | |
| C9 | H92 | sing | 1.09Å | 1.11Å | |
| C10 | S11 | sing | 1.81Å | 1.82Å | |
| C10 | C17 | sing | 1.53Å | 1.54Å | |
| C10 | H101 | sing | 1.09Å | 1.12Å | |
| C10 | H102 | sing | 1.09Å | 1.11Å | |
| S11 | O14 | sing | 1.46Å | 1.60Å | |
| S11 | O15 | doub | 1.45Å | 1.71Å | |
| S11 | O16 | doub | 1.45Å | 1.71Å | |
| C12 | H121 | sing | 1.09Å | 1.12Å | |
| C12 | H122 | sing | 1.09Å | 1.11Å | |
| C12 | H123 | sing | 1.09Å | 1.12Å | |
| C13 | H131 | sing | 1.09Å | 1.12Å | |
| C13 | H132 | sing | 1.09Å | 1.11Å | |
| C13 | H133 | sing | 1.09Å | 1.12Å | |
| C17 | H171 | sing | 1.09Å | 1.12Å | |
| C17 | H172 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 119.6° | 120.0° |
| C2 | C1 | H1 | 120.3° | 119.9° |
| C1 | C2 | C3 | 120.9° | 120.0° |
| C1 | C2 | H2 | 119.4° | 120.0° |
| C6 | C1 | H1 | 120.1° | 120.0° |
| C1 | C6 | C5 | 119.7° | 120.0° |
| C1 | C6 | H6 | 119.9° | 120.0° |
| C3 | C2 | H2 | 119.7° | 120.0° |
| C2 | C3 | C4 | 120.5° | 120.0° |
| C2 | C3 | H3 | 119.7° | 120.0° |
| C4 | C3 | H3 | 119.9° | 120.0° |
| C3 | C4 | C5 | 118.1° | 120.0° |
| C3 | C4 | C7 | 121.1° | 120.0° |
| C5 | C4 | C7 | 120.8° | 120.0° |
| C4 | C5 | C6 | 121.3° | 120.0° |
| C4 | C5 | H5 | 119.8° | 120.0° |
| C4 | C7 | N8 | 126.4° | 109.5° |
| C4 | C7 | H71 | 106.2° | 109.5° |
| C4 | C7 | H72 | 106.2° | 109.5° |
| C6 | C5 | H5 | 118.9° | 120.0° |
| C5 | C6 | H6 | 120.4° | 120.0° |
| N8 | C7 | H71 | 106.3° | 109.4° |
| N8 | C7 | H72 | 106.3° | 109.4° |
| C7 | N8 | C9 | 113.1° | 109.5° |
| C7 | N8 | C12 | 107.8° | 109.4° |
| C7 | N8 | C13 | 110.7° | 109.5° |
| H71 | C7 | H72 | 103.2° | 109.5° |
| C9 | N8 | C12 | 108.0° | 109.5° |
| C9 | N8 | C13 | 111.8° | 109.5° |
| N8 | C9 | C17 | 121.0° | 109.4° |
| N8 | C9 | H91 | 108.1° | 109.5° |
| N8 | C9 | H92 | 108.1° | 109.5° |
| C12 | N8 | C13 | 105.0° | 109.5° |
| N8 | C12 | H121 | 107.8° | 109.4° |
| N8 | C12 | H122 | 112.8° | 109.5° |
| N8 | C12 | H123 | 112.8° | 109.5° |
| N8 | C13 | H131 | 110.7° | 109.5° |
| N8 | C13 | H132 | 111.8° | 109.5° |
| N8 | C13 | H133 | 111.8° | 109.4° |
| C17 | C9 | H91 | 108.1° | 109.5° |
| C17 | C9 | H92 | 108.1° | 109.5° |
| C9 | C17 | C10 | 114.1° | 109.5° |
| C9 | C17 | H171 | 110.5° | 109.4° |
| C9 | C17 | H172 | 110.5° | 109.5° |
| H91 | C9 | H92 | 101.8° | 109.5° |
| S11 | C10 | C17 | 110.5° | 109.5° |
| S11 | C10 | H101 | 111.8° | 109.5° |
| S11 | C10 | H102 | 111.8° | 109.5° |
| C10 | S11 | O14 | 109.6° | 109.3° |
| C10 | S11 | O15 | 110.1° | 109.3° |
| C10 | S11 | O16 | 110.0° | 109.3° |
| C17 | C10 | H101 | 111.8° | 109.4° |
| C17 | C10 | H102 | 111.8° | 109.5° |
| C10 | C17 | H171 | 110.5° | 109.5° |
| C10 | C17 | H172 | 110.5° | 109.5° |
| H101 | C10 | H102 | 98.6° | 109.5° |
| O14 | S11 | O15 | 108.6° | 109.6° |
| O14 | S11 | O16 | 108.5° | 109.6° |
| O15 | S11 | O16 | 109.9° | 109.7° |
| H121 | C12 | H122 | 112.9° | 109.5° |
| H121 | C12 | H123 | 112.8° | 109.5° |
| H122 | C12 | H123 | 97.7° | 109.5° |
| H131 | C13 | H132 | 111.8° | 109.5° |
| H131 | C13 | H133 | 111.7° | 109.5° |
| H132 | C13 | H133 | 98.6° | 109.5° |
| H171 | C17 | H172 | 99.7° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.9° |
| C1 | C2 | C3 | H2 | 180.0° | 179.8° |
| C1 | C2 | C3 | C4 | 0.0° | 0.5° |
| C1 | C2 | C3 | H3 | 180.0° | 180.0° |
| C2 | C1 | C6 | C5 | 0.0° | 0.0° |
| C2 | C1 | C6 | H6 | 180.0° | 180.0° |
| C6 | C1 | C2 | C3 | 0.0° | 0.3° |
| C6 | C1 | C2 | H2 | 179.9° | 180.0° |
| C1 | C6 | C5 | C4 | 0.0° | 0.1° |
| C1 | C6 | C5 | H6 | 179.9° | 179.9° |
| C1 | C6 | C5 | H5 | 180.0° | 180.0° |
| H1 | C1 | C2 | C3 | 180.0° | 179.8° |
| H1 | C1 | C2 | H2 | 0.0° | 0.0° |
| H1 | C1 | C6 | C5 | 180.0° | 180.0° |
| H1 | C1 | C6 | H6 | 0.0° | 0.1° |
| C2 | C3 | C4 | H3 | 180.0° | 179.5° |
| C2 | C3 | C4 | C5 | 0.0° | 0.5° |
| C2 | C3 | C4 | C7 | 179.8° | 179.8° |
| H2 | C2 | C3 | C4 | 179.9° | 179.7° |
| H2 | C2 | C3 | H3 | 0.1° | 0.2° |
| C3 | C4 | C5 | C7 | 179.8° | 179.7° |
| C3 | C4 | C5 | C6 | 0.0° | 0.3° |
| C3 | C4 | C5 | H5 | 180.0° | 179.8° |
| C3 | C4 | C7 | N8 | 93.3° | 90.3° |
| C3 | C4 | C7 | H71 | 141.5° | 149.7° |
| C3 | C4 | C7 | H72 | 32.0° | 29.7° |
| H3 | C3 | C4 | C5 | 180.0° | 179.9° |
| H3 | C3 | C4 | C7 | 0.2° | 0.2° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| C5 | C4 | C7 | N8 | 87.0° | 90.0° |
| C5 | C4 | C7 | H71 | 38.3° | 30.0° |
| C5 | C4 | C7 | H72 | 147.7° | 150.0° |
| C7 | C4 | C5 | C6 | 179.8° | 180.0° |
| C7 | C4 | C5 | H5 | 0.2° | 0.1° |
| C4 | C7 | N8 | H71 | 125.3° | 120.0° |
| C4 | C7 | N8 | H72 | 125.2° | 120.0° |
| C4 | C7 | H71 | H72 | 111.6° | 120.1° |
| C4 | C7 | N8 | C9 | 73.3° | 180.0° |
| C4 | C7 | N8 | C12 | 167.4° | 60.0° |
| C4 | C7 | N8 | C13 | 53.2° | 60.0° |
| H5 | C5 | C6 | H6 | 0.0° | 0.1° |
| N8 | C7 | H71 | H72 | 111.7° | 119.9° |
| C7 | N8 | C9 | C12 | 119.2° | 120.0° |
| C7 | N8 | C9 | C13 | 125.8° | 120.0° |
| C7 | N8 | C12 | C13 | 118.0° | 120.0° |
| C7 | N8 | C9 | C17 | 88.2° | 180.0° |
| C7 | N8 | C9 | H91 | 37.0° | 60.0° |
| C7 | N8 | C9 | H92 | 146.5° | 60.0° |
| C7 | N8 | C12 | H121 | 180.0° | 60.0° |
| C7 | N8 | C12 | H122 | 54.7° | 60.0° |
| C7 | N8 | C12 | H123 | 54.8° | 180.0° |
| C7 | N8 | C13 | H131 | 180.0° | 180.0° |
| C7 | N8 | C13 | H132 | 54.7° | 60.0° |
| C7 | N8 | C13 | H133 | 54.7° | 60.0° |
| H71 | C7 | N8 | C9 | 52.0° | 60.0° |
| H71 | C7 | N8 | C12 | 67.3° | 180.0° |
| H71 | C7 | N8 | C13 | 178.4° | 60.0° |
| H72 | C7 | N8 | C9 | 161.5° | 60.0° |
| H72 | C7 | N8 | C12 | 42.2° | 60.0° |
| H72 | C7 | N8 | C13 | 72.1° | 180.0° |
| C9 | N8 | C12 | C13 | 119.4° | 120.0° |
| N8 | C9 | C17 | H91 | 125.3° | 120.0° |
| N8 | C9 | C17 | H92 | 125.3° | 120.0° |
| N8 | C9 | H91 | H92 | 113.7° | 120.0° |
| N8 | C9 | C17 | C10 | 152.8° | 180.0° |
| C9 | N8 | C12 | H121 | 57.5° | 180.0° |
| C9 | N8 | C12 | H122 | 67.8° | 60.0° |
| C9 | N8 | C12 | H123 | 177.3° | 60.0° |
| C9 | N8 | C13 | H131 | 52.9° | 60.0° |
| C9 | N8 | C13 | H132 | 178.2° | 60.0° |
| C9 | N8 | C13 | H133 | 72.4° | 180.0° |
| N8 | C9 | C17 | H171 | 81.9° | 60.0° |
| N8 | C9 | C17 | H172 | 27.5° | 60.0° |
| C12 | N8 | C9 | C17 | 152.6° | 60.0° |
| C12 | N8 | C9 | H91 | 82.2° | 60.0° |
| C12 | N8 | C9 | H92 | 27.3° | 180.0° |
| N8 | C12 | H121 | H122 | 125.3° | 120.0° |
| N8 | C12 | H121 | H123 | 125.2° | 120.0° |
| N8 | C12 | H122 | H123 | 118.7° | 120.0° |
| C12 | N8 | C13 | H131 | 64.0° | 60.0° |
| C12 | N8 | C13 | H132 | 61.4° | 180.0° |
| C12 | N8 | C13 | H133 | 170.8° | 60.0° |
| C13 | N8 | C9 | C17 | 37.6° | 60.1° |
| C13 | N8 | C9 | H91 | 162.8° | 180.0° |
| C13 | N8 | C9 | H92 | 87.7° | 60.0° |
| C13 | N8 | C12 | H121 | 61.9° | 60.0° |
| C13 | N8 | C12 | H122 | 172.8° | 180.0° |
| C13 | N8 | C12 | H123 | 63.3° | 60.0° |
| N8 | C13 | H131 | H132 | 125.3° | 120.0° |
| N8 | C13 | H131 | H133 | 125.3° | 120.0° |
| N8 | C13 | H132 | H133 | 117.7° | 120.0° |
| C17 | C9 | H91 | H92 | 113.7° | 120.1° |
| C9 | C17 | C10 | S11 | 148.9° | 180.0° |
| C9 | C17 | C10 | H171 | 125.3° | 119.9° |
| C9 | C17 | C10 | H172 | 125.3° | 120.0° |
| C9 | C17 | C10 | H101 | 85.9° | 60.0° |
| C9 | C17 | C10 | H102 | 23.7° | 60.0° |
| C9 | C17 | H171 | H172 | 116.4° | 120.0° |
| H91 | C9 | C17 | C10 | 27.5° | 60.0° |
| H91 | C9 | C17 | H171 | 152.8° | 180.0° |
| H91 | C9 | C17 | H172 | 97.7° | 60.0° |
| H92 | C9 | C17 | C10 | 82.0° | 60.0° |
| H92 | C9 | C17 | H171 | 43.3° | 60.0° |
| H92 | C9 | C17 | H172 | 152.8° | 180.0° |
| S11 | C10 | C17 | H101 | 125.2° | 120.0° |
| S11 | C10 | C17 | H102 | 125.2° | 120.0° |
| S11 | C10 | H101 | H102 | 117.7° | 120.0° |
| C10 | S11 | O14 | O15 | 120.4° | 119.8° |
| C10 | S11 | O14 | O16 | 120.2° | 119.8° |
| C10 | S11 | O15 | O16 | 121.4° | 119.8° |
| S11 | C10 | C17 | H171 | 85.8° | 60.0° |
| S11 | C10 | C17 | H172 | 23.6° | 60.0° |
| C17 | C10 | H101 | H102 | 117.8° | 120.0° |
| C17 | C10 | S11 | O14 | 150.6° | 60.0° |
| C17 | C10 | S11 | O15 | 89.9° | 60.0° |
| C17 | C10 | S11 | O16 | 31.4° | 180.0° |
| C10 | C17 | H171 | H172 | 116.3° | 120.1° |
| H101 | C10 | S11 | O14 | 25.4° | 180.0° |
| H101 | C10 | S11 | O15 | 144.9° | 60.0° |
| H101 | C10 | S11 | O16 | 93.8° | 60.0° |
| H101 | C10 | C17 | H171 | 39.4° | 180.0° |
| H101 | C10 | C17 | H172 | 148.9° | 60.0° |
| H102 | C10 | S11 | O14 | 84.1° | 60.0° |
| H102 | C10 | S11 | O15 | 35.4° | 180.0° |
| H102 | C10 | S11 | O16 | 156.7° | 60.0° |
| H102 | C10 | C17 | H171 | 149.0° | 60.0° |
| H102 | C10 | C17 | H172 | 101.6° | 180.0° |
| O14 | S11 | O15 | O16 | 118.5° | 120.4° |
| H121 | C12 | H122 | H123 | 118.8° | 120.0° |
| H131 | C13 | H132 | H133 | 117.6° | 120.1° |
