IQU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.36Å | 1.40Å | Aromatic |
| C1 | C10 | sing | 1.40Å | 1.50Å | Aromatic |
| C1 | S | sing | 1.76Å | 1.60Å | |
| C2 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | doub | 1.36Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | doub | 1.40Å | 1.39Å | Aromatic |
| C5 | C10 | sing | 1.42Å | 1.48Å | Aromatic |
| C6 | N7 | sing | 1.31Å | 1.34Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| N7 | C8 | doub | 1.33Å | 1.34Å | Aromatic |
| C8 | C9 | sing | 1.36Å | 1.39Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | C10 | doub | 1.41Å | 1.39Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| S | O1 | doub | 1.42Å | 1.43Å | |
| S | O2 | doub | 1.42Å | 1.44Å | |
| S | N1' | sing | 1.66Å | 1.61Å | |
| N1' | C2' | sing | 1.46Å | 1.45Å | |
| N1' | H1' | sing | 0.97Å | 1.00Å | |
| C2' | C3' | sing | 1.53Å | 1.53Å | |
| C2' | H2'1 | sing | 1.09Å | 1.10Å | |
| C2' | H2'2 | sing | 1.09Å | 1.10Å | |
| C3' | N4' | sing | 1.47Å | 1.45Å | |
| C3' | H3'1 | sing | 1.09Å | 1.10Å | |
| C3' | H3'2 | sing | 1.09Å | 1.10Å | |
| N4' | H4'1 | sing | 1.01Å | 1.00Å | |
| N4' | H4'2 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C10 | 117.9° | 119.5° |
| C2 | C1 | S | 119.5° | 120.3° |
| C1 | C2 | C3 | 121.8° | 121.0° |
| C1 | C2 | H2 | 119.1° | 119.5° |
| C10 | C1 | S | 122.6° | 120.3° |
| C1 | C10 | C5 | 117.8° | 119.6° |
| C1 | C10 | C9 | 125.0° | 122.2° |
| C1 | S | O1 | 109.2° | 105.8° |
| C1 | S | O2 | 110.2° | 105.8° |
| C1 | S | N1' | 110.2° | 107.4° |
| C3 | C2 | H2 | 119.1° | 119.5° |
| C2 | C3 | C4 | 122.0° | 121.0° |
| C2 | C3 | H3 | 119.0° | 119.5° |
| C4 | C3 | H3 | 119.0° | 119.5° |
| C3 | C4 | C5 | 120.9° | 119.5° |
| C3 | C4 | H4 | 119.6° | 120.2° |
| C5 | C4 | H4 | 119.6° | 120.2° |
| C4 | C5 | C6 | 121.3° | 122.1° |
| C4 | C5 | C10 | 119.6° | 119.3° |
| C6 | C5 | C10 | 119.1° | 118.6° |
| C5 | C6 | N7 | 120.1° | 119.8° |
| C5 | C6 | H6 | 119.9° | 120.0° |
| C5 | C10 | C9 | 117.2° | 118.2° |
| N7 | C6 | H6 | 119.9° | 120.1° |
| C6 | N7 | C8 | 122.3° | 122.8° |
| N7 | C8 | C9 | 121.8° | 121.9° |
| N7 | C8 | H8 | 119.1° | 119.1° |
| C9 | C8 | H8 | 119.1° | 119.0° |
| C8 | C9 | C10 | 119.4° | 118.6° |
| C8 | C9 | H9 | 120.3° | 120.7° |
| C10 | C9 | H9 | 120.3° | 120.7° |
| O1 | S | O2 | 109.2° | 125.3° |
| O1 | S | N1' | 110.6° | 105.8° |
| O2 | S | N1' | 107.4° | 105.8° |
| S | N1' | C2' | 122.4° | 120.0° |
| S | N1' | H1' | 105.4° | 120.0° |
| C2' | N1' | H1' | 105.4° | 120.1° |
| N1' | C2' | C3' | 111.9° | 109.4° |
| N1' | C2' | H2'1 | 108.1° | 109.5° |
| N1' | C2' | H2'2 | 108.7° | 109.5° |
| C3' | C2' | H2'1 | 108.1° | 109.5° |
| C3' | C2' | H2'2 | 108.7° | 109.5° |
| C2' | C3' | N4' | 111.9° | 109.4° |
| C2' | C3' | H3'1 | 108.1° | 109.5° |
| C2' | C3' | H3'2 | 108.7° | 109.5° |
| H2'1 | C2' | H2'2 | 111.4° | 109.5° |
| N4' | C3' | H3'1 | 108.1° | 109.5° |
| N4' | C3' | H3'2 | 108.7° | 109.4° |
| C3' | N4' | H4'1 | 109.5° | 106.7° |
| C3' | N4' | H4'2 | 109.5° | 106.7° |
| H3'1 | C3' | H3'2 | 111.4° | 109.5° |
| H4'1 | N4' | H4'2 | 109.4° | 106.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C10 | S | 179.8° | 179.8° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C1 | C2 | C3 | H3 | 179.9° | 180.0° |
| C2 | C1 | C10 | C5 | 0.1° | 0.5° |
| C2 | C1 | C10 | C9 | 179.9° | 179.7° |
| C2 | C1 | S | O1 | 105.9° | 3.5° |
| C2 | C1 | S | O2 | 134.2° | 131.3° |
| C2 | C1 | S | N1' | 15.8° | 116.1° |
| C10 | C1 | C2 | C3 | 0.1° | 0.2° |
| C10 | C1 | C2 | H2 | 179.8° | 179.7° |
| C1 | C10 | C5 | C4 | 0.0° | 0.5° |
| C1 | C10 | C5 | C6 | 179.9° | 179.7° |
| C1 | C10 | C5 | C9 | 180.0° | 179.2° |
| C1 | C10 | C9 | C8 | 180.0° | 179.7° |
| C1 | C10 | C9 | H9 | 0.0° | 0.6° |
| C10 | C1 | S | O1 | 73.9° | 176.3° |
| C10 | C1 | S | O2 | 46.0° | 48.9° |
| C10 | C1 | S | N1' | 164.4° | 63.7° |
| S | C1 | C2 | C3 | 179.9° | 180.0° |
| S | C1 | C2 | H2 | 0.0° | 0.0° |
| S | C1 | C10 | C5 | 179.9° | 179.7° |
| S | C1 | C10 | C9 | 0.1° | 0.6° |
| C1 | S | O1 | O2 | 120.5° | 123.1° |
| C1 | S | O1 | N1' | 121.4° | 113.7° |
| C1 | S | O2 | N1' | 120.1° | 113.7° |
| C1 | S | N1' | C2' | 96.9° | 64.8° |
| C1 | S | N1' | H1' | 143.2° | 115.2° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C2 | C3 | C4 | H4 | 180.0° | 179.9° |
| H2 | C2 | C3 | C4 | 179.9° | 180.0° |
| H2 | C2 | C3 | H3 | 0.1° | 0.0° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 179.9° | 179.9° |
| C3 | C4 | C5 | C10 | 0.0° | 0.3° |
| H3 | C3 | C4 | C5 | 180.0° | 180.0° |
| H3 | C3 | C4 | H4 | 0.0° | 0.1° |
| C4 | C5 | C6 | C10 | 179.9° | 179.8° |
| C4 | C5 | C6 | N7 | 180.0° | 180.0° |
| C4 | C5 | C6 | H6 | 0.0° | 0.0° |
| C4 | C5 | C10 | C9 | 180.0° | 179.7° |
| H4 | C4 | C5 | C6 | 0.1° | 0.0° |
| H4 | C4 | C5 | C10 | 180.0° | 179.8° |
| C5 | C6 | N7 | H6 | 180.0° | 180.0° |
| C5 | C6 | N7 | C8 | 0.0° | 0.0° |
| C6 | C5 | C10 | C9 | 0.1° | 0.5° |
| C10 | C5 | C6 | N7 | 0.1° | 0.2° |
| C10 | C5 | C6 | H6 | 179.9° | 179.8° |
| C5 | C10 | C9 | C8 | 0.1° | 0.5° |
| C5 | C10 | C9 | H9 | 179.9° | 179.8° |
| C6 | N7 | C8 | C9 | 0.0° | 0.0° |
| C6 | N7 | C8 | H8 | 179.9° | 180.0° |
| H6 | C6 | N7 | C8 | 180.0° | 180.0° |
| N7 | C8 | C9 | H8 | 180.0° | 179.9° |
| N7 | C8 | C9 | C10 | 0.0° | 0.3° |
| N7 | C8 | C9 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | H9 | 180.0° | 179.7° |
| H8 | C8 | C9 | C10 | 180.0° | 179.7° |
| H8 | C8 | C9 | H9 | 0.0° | 0.0° |
| O1 | S | O2 | N1' | 120.0° | 123.1° |
| O1 | S | N1' | C2' | 24.0° | 47.8° |
| O1 | S | N1' | H1' | 96.0° | 132.2° |
| O2 | S | N1' | C2' | 143.1° | 177.4° |
| O2 | S | N1' | H1' | 23.1° | 2.6° |
| S | N1' | C2' | H1' | 120.0° | 180.0° |
| S | N1' | C2' | C3' | 148.4° | 164.5° |
| S | N1' | C2' | H2'1 | 92.6° | 44.5° |
| S | N1' | C2' | H2'2 | 28.4° | 75.5° |
| N1' | C2' | C3' | H2'1 | 119.0° | 120.0° |
| N1' | C2' | C3' | H2'2 | 120.0° | 120.0° |
| N1' | C2' | H2'1 | H2'2 | 119.3° | 120.0° |
| N1' | C2' | C3' | N4' | 174.0° | 180.0° |
| N1' | C2' | C3' | H3'1 | 67.0° | 60.0° |
| N1' | C2' | C3' | H3'2 | 54.0° | 60.1° |
| H1' | N1' | C2' | C3' | 91.6° | 15.5° |
| H1' | N1' | C2' | H2'1 | 27.4° | 135.5° |
| H1' | N1' | C2' | H2'2 | 148.4° | 104.4° |
| C3' | C2' | H2'1 | H2'2 | 119.3° | 120.0° |
| C2' | C3' | N4' | H3'1 | 119.0° | 120.0° |
| C2' | C3' | N4' | H3'2 | 120.0° | 120.0° |
| C2' | C3' | H3'1 | H3'2 | 119.3° | 120.0° |
| C2' | C3' | N4' | H4'1 | 116.0° | 180.0° |
| C2' | C3' | N4' | H4'2 | 4.0° | 66.2° |
| H2'1 | C2' | C3' | N4' | 55.0° | 60.0° |
| H2'1 | C2' | C3' | H3'1 | 174.0° | 179.9° |
| H2'1 | C2' | C3' | H3'2 | 65.0° | 60.0° |
| H2'2 | C2' | C3' | N4' | 66.0° | 60.0° |
| H2'2 | C2' | C3' | H3'1 | 52.9° | 60.0° |
| H2'2 | C2' | C3' | H3'2 | 174.0° | 180.0° |
| N4' | C3' | H3'1 | H3'2 | 119.3° | 120.0° |
| C3' | N4' | H4'1 | H4'2 | 120.0° | 113.7° |
| H3'1 | C3' | N4' | H4'1 | 125.1° | 60.0° |
| H3'1 | C3' | N4' | H4'2 | 115.0° | 53.7° |
| H3'2 | C3' | N4' | H4'1 | 4.0° | 60.1° |
| H3'2 | C3' | N4' | H4'2 | 124.0° | 173.8° |
