4MB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C2 | sing | 1.39Å | 1.36Å | Aromatic |
| C3 | C4 | doub | 1.37Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | C4 | sing | 1.40Å | 1.36Å | Aromatic |
| C5 | C6 | sing | 1.47Å | 1.48Å | |
| C5 | C9 | doub | 1.40Å | 1.41Å | Aromatic |
| N1 | C2 | sing | 1.39Å | 1.39Å | |
| N1 | S11 | sing | 1.66Å | 1.60Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C2 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | O7 | doub | 1.21Å | 1.27Å | |
| C6 | O8 | sing | 1.35Å | 1.26Å | |
| C9 | C10 | sing | 1.37Å | 1.39Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | S11 | sing | 1.81Å | 1.73Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C12 | H123 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| O8 | HO8 | sing | 0.97Å | 0.95Å | |
| S11 | O14 | doub | 1.42Å | 1.43Å | |
| S11 | O13 | doub | 1.42Å | 1.45Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C3 | C4 | 120.4° | 120.1° |
| C2 | C3 | H3 | 119.8° | 120.0° |
| C3 | C2 | N1 | 119.1° | 119.9° |
| C3 | C2 | C10 | 120.1° | 120.1° |
| C4 | C3 | H3 | 119.8° | 120.0° |
| C3 | C4 | C5 | 121.1° | 119.9° |
| C3 | C4 | H4 | 119.5° | 120.0° |
| C4 | C5 | C6 | 123.8° | 120.1° |
| C4 | C5 | C9 | 118.8° | 119.9° |
| C5 | C4 | H4 | 119.4° | 120.1° |
| C6 | C5 | C9 | 117.3° | 120.0° |
| C5 | C6 | O7 | 117.4° | 120.0° |
| C5 | C6 | O8 | 121.1° | 119.9° |
| C5 | C9 | C10 | 120.2° | 119.9° |
| C5 | C9 | H9 | 119.9° | 120.1° |
| C2 | N1 | S11 | 126.4° | 120.0° |
| C2 | N1 | HN1 | 104.2° | 120.1° |
| N1 | C2 | C10 | 120.8° | 120.0° |
| S11 | N1 | HN1 | 104.2° | 119.9° |
| N1 | S11 | C12 | 106.8° | 103.1° |
| N1 | S11 | O14 | 110.8° | 102.8° |
| N1 | S11 | O13 | 106.6° | 102.8° |
| C2 | C10 | C9 | 119.2° | 120.1° |
| C2 | C10 | H10 | 120.4° | 119.9° |
| O7 | C6 | O8 | 121.5° | 120.0° |
| C6 | O8 | HO8 | 109.5° | 120.0° |
| C10 | C9 | H9 | 119.9° | 120.0° |
| C9 | C10 | H10 | 120.4° | 120.0° |
| S11 | C12 | H121 | 109.4° | 109.4° |
| S11 | C12 | H122 | 109.5° | 109.5° |
| S11 | C12 | H123 | 109.5° | 109.4° |
| C12 | S11 | O14 | 105.9° | 111.7° |
| C12 | S11 | O13 | 109.7° | 111.6° |
| H121 | C12 | H122 | 109.5° | 109.5° |
| H121 | C12 | H123 | 109.4° | 109.4° |
| H122 | C12 | H123 | 109.5° | 109.5° |
| O14 | S11 | O13 | 116.7° | 122.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C3 | C4 | H3 | 180.0° | 179.5° |
| C2 | C3 | C4 | C5 | 3.8° | 0.5° |
| C3 | C2 | N1 | C10 | 178.4° | 179.7° |
| C3 | C2 | N1 | S11 | 163.6° | 75.5° |
| C3 | C2 | N1 | HN1 | 43.6° | 104.5° |
| C2 | C3 | C4 | H4 | 176.2° | 179.7° |
| C3 | C2 | C10 | C9 | 3.1° | 0.3° |
| C3 | C2 | C10 | H10 | 176.9° | 179.7° |
| C3 | C4 | C5 | H4 | 180.0° | 179.8° |
| C3 | C4 | C5 | C6 | 178.5° | 179.7° |
| C3 | C4 | C5 | C9 | 3.2° | 0.3° |
| C4 | C3 | C2 | N1 | 177.8° | 179.8° |
| C4 | C3 | C2 | C10 | 0.6° | 0.6° |
| H3 | C3 | C4 | C5 | 176.2° | 180.0° |
| H3 | C3 | C2 | N1 | 2.2° | 0.3° |
| H3 | C3 | C2 | C10 | 179.4° | 179.9° |
| H3 | C3 | C4 | H4 | 3.8° | 0.2° |
| C4 | C5 | C6 | C9 | 178.4° | 180.0° |
| C4 | C5 | C6 | O7 | 12.7° | 180.0° |
| C4 | C5 | C6 | O8 | 168.8° | 0.0° |
| C4 | C5 | C9 | C10 | 0.5° | 0.0° |
| C4 | C5 | C9 | H9 | 179.5° | 180.0° |
| C6 | C5 | C4 | H4 | 1.5° | 0.0° |
| C5 | C6 | O7 | O8 | 178.5° | 179.9° |
| C6 | C5 | C9 | C10 | 177.9° | 180.0° |
| C6 | C5 | C9 | H9 | 2.1° | 0.0° |
| C5 | C6 | O8 | HO8 | 178.4° | 179.9° |
| C5 | C9 | C10 | C2 | 3.6° | 0.1° |
| C9 | C5 | C4 | H4 | 176.9° | 180.0° |
| C9 | C5 | C6 | O7 | 165.7° | 0.0° |
| C9 | C5 | C6 | O8 | 12.8° | 180.0° |
| C5 | C9 | C10 | H9 | 180.0° | 180.0° |
| C5 | C9 | C10 | H10 | 176.3° | 180.0° |
| C2 | N1 | S11 | HN1 | 120.0° | 180.0° |
| N1 | C2 | C10 | C9 | 178.5° | 180.0° |
| C2 | N1 | S11 | C12 | 61.6° | 63.3° |
| N1 | C2 | C10 | H10 | 1.5° | 0.1° |
| C2 | N1 | S11 | O14 | 53.3° | 179.5° |
| C2 | N1 | S11 | O13 | 178.8° | 52.8° |
| S11 | N1 | C2 | C10 | 18.0° | 104.8° |
| N1 | S11 | C12 | O14 | 118.1° | 109.7° |
| N1 | S11 | C12 | O13 | 115.1° | 109.7° |
| N1 | S11 | C12 | H121 | 154.2° | 54.3° |
| N1 | S11 | C12 | H122 | 85.8° | 65.7° |
| N1 | S11 | C12 | H123 | 34.2° | 174.2° |
| N1 | S11 | O14 | O13 | 122.1° | 114.3° |
| HN1 | N1 | C2 | C10 | 138.1° | 75.2° |
| HN1 | N1 | S11 | C12 | 58.4° | 116.7° |
| HN1 | N1 | S11 | O14 | 173.3° | 0.5° |
| HN1 | N1 | S11 | O13 | 58.8° | 127.2° |
| C2 | C10 | C9 | H10 | 180.0° | 179.9° |
| C2 | C10 | C9 | H9 | 176.4° | 180.0° |
| O7 | C6 | O8 | HO8 | 0.0° | 0.0° |
| H9 | C9 | C10 | H10 | 3.6° | 0.1° |
| S11 | C12 | H121 | H122 | 120.0° | 120.0° |
| S11 | C12 | H121 | H123 | 120.0° | 119.9° |
| S11 | C12 | H122 | H123 | 120.0° | 120.0° |
| C12 | S11 | O14 | O13 | 122.4° | 135.8° |
| H121 | C12 | H122 | H123 | 120.0° | 120.0° |
| H121 | C12 | S11 | O14 | 87.7° | 55.4° |
| H121 | C12 | S11 | O13 | 39.1° | 164.0° |
| H122 | C12 | S11 | O14 | 32.3° | 175.5° |
| H122 | C12 | S11 | O13 | 159.1° | 44.0° |
| H123 | C12 | S11 | O14 | 152.3° | 64.5° |
| H123 | C12 | S11 | O13 | 80.9° | 76.1° |
