IQP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.36Å | 1.43Å | Aromatic |
| C1 | C10 | sing | 1.40Å | 1.44Å | Aromatic |
| C1 | S | sing | 1.76Å | 1.78Å | |
| C2 | C3 | sing | 1.39Å | 1.42Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | doub | 1.36Å | 1.42Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | sing | 1.40Å | 1.43Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | sing | 1.40Å | 1.41Å | Aromatic |
| C5 | C10 | doub | 1.42Å | 1.44Å | Aromatic |
| C6 | N7 | doub | 1.31Å | 1.35Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| N7 | C8 | sing | 1.33Å | 1.35Å | Aromatic |
| C8 | C9 | doub | 1.36Å | 1.38Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| C9 | C10 | sing | 1.41Å | 1.44Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.10Å | |
| S | O1 | doub | 1.42Å | 1.46Å | |
| S | O2 | doub | 1.42Å | 1.44Å | |
| S | N1' | sing | 1.66Å | 1.60Å | |
| N1' | C2' | sing | 1.47Å | 1.52Å | |
| N1' | C6' | sing | 1.47Å | 1.50Å | |
| C2' | CM2 | sing | 1.53Å | 1.55Å | |
| C2' | C3' | sing | 1.53Å | 1.55Å | |
| C2' | H2' | sing | 1.09Å | 1.11Å | |
| CM2 | HM21 | sing | 1.09Å | 1.11Å | |
| CM2 | HM22 | sing | 1.09Å | 1.12Å | |
| CM2 | HM23 | sing | 1.09Å | 1.12Å | |
| C3' | N4' | sing | 1.47Å | 1.52Å | |
| C3' | H3'1 | sing | 1.09Å | 1.12Å | |
| C3' | H3'2 | sing | 1.09Å | 1.11Å | |
| N4' | C5' | sing | 1.47Å | 1.48Å | |
| N4' | HN4 | sing | 1.01Å | 1.02Å | |
| C5' | C6' | sing | 1.53Å | 1.53Å | |
| C5' | H5'1 | sing | 1.09Å | 1.12Å | |
| C5' | H5'2 | sing | 1.09Å | 1.11Å | |
| C6' | H6'1 | sing | 1.09Å | 1.11Å | |
| C6' | H6'2 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C10 | 119.2° | 119.4° |
| C2 | C1 | S | 119.2° | 120.3° |
| C1 | C2 | C3 | 122.0° | 121.0° |
| C1 | C2 | H2 | 119.6° | 119.5° |
| C10 | C1 | S | 121.6° | 120.3° |
| C1 | C10 | C5 | 119.0° | 119.6° |
| C1 | C10 | C9 | 122.9° | 122.2° |
| C1 | S | O1 | 107.7° | 105.8° |
| C1 | S | O2 | 102.9° | 105.8° |
| C1 | S | N1' | 102.8° | 107.4° |
| C3 | C2 | H2 | 118.5° | 119.5° |
| C2 | C3 | C4 | 118.6° | 121.1° |
| C2 | C3 | H3 | 120.6° | 119.4° |
| C4 | C3 | H3 | 120.8° | 119.5° |
| C3 | C4 | C5 | 121.0° | 119.5° |
| C3 | C4 | H4 | 119.3° | 120.2° |
| C5 | C4 | H4 | 119.7° | 120.2° |
| C4 | C5 | C6 | 121.3° | 122.1° |
| C4 | C5 | C10 | 120.3° | 119.4° |
| C6 | C5 | C10 | 118.5° | 118.6° |
| C5 | C6 | N7 | 119.5° | 119.9° |
| C5 | C6 | H6 | 122.4° | 120.1° |
| C5 | C10 | C9 | 118.1° | 118.2° |
| N7 | C6 | H6 | 118.0° | 120.1° |
| C6 | N7 | C8 | 124.7° | 122.8° |
| N7 | C8 | C9 | 118.8° | 121.9° |
| N7 | C8 | H8 | 119.4° | 119.0° |
| C9 | C8 | H8 | 121.8° | 119.1° |
| C8 | C9 | C10 | 120.4° | 118.6° |
| C8 | C9 | H9 | 118.0° | 120.7° |
| C10 | C9 | H9 | 121.6° | 120.7° |
| O1 | S | O2 | 120.0° | 125.3° |
| O1 | S | N1' | 107.2° | 105.8° |
| O2 | S | N1' | 114.5° | 105.7° |
| S | N1' | C2' | 114.0° | 121.1° |
| S | N1' | C6' | 110.1° | 121.1° |
| C2' | N1' | C6' | 115.7° | 117.8° |
| N1' | C2' | CM2 | 110.6° | 109.7° |
| N1' | C2' | C3' | 109.4° | 108.5° |
| N1' | C2' | H2' | 107.3° | 109.7° |
| N1' | C6' | C5' | 111.1° | 108.4° |
| N1' | C6' | H6'1 | 111.7° | 109.7° |
| N1' | C6' | H6'2 | 111.6° | 109.6° |
| CM2 | C2' | C3' | 104.6° | 109.7° |
| CM2 | C2' | H2' | 111.9° | 109.7° |
| C2' | CM2 | HM21 | 110.6° | 109.4° |
| C2' | CM2 | HM22 | 111.8° | 109.5° |
| C2' | CM2 | HM23 | 111.8° | 109.5° |
| C3' | C2' | H2' | 113.1° | 109.7° |
| C2' | C3' | N4' | 109.5° | 109.6° |
| C2' | C3' | H3'1 | 112.2° | 109.5° |
| C2' | C3' | H3'2 | 112.2° | 109.5° |
| HM21 | CM2 | HM22 | 111.9° | 109.5° |
| HM21 | CM2 | HM23 | 111.8° | 109.5° |
| HM22 | CM2 | HM23 | 98.6° | 109.5° |
| N4' | C3' | H3'1 | 112.2° | 109.4° |
| N4' | C3' | H3'2 | 112.2° | 109.4° |
| C3' | N4' | C5' | 115.9° | 107.4° |
| C3' | N4' | HN4 | 109.9° | 106.7° |
| H3'1 | C3' | H3'2 | 98.2° | 109.4° |
| C5' | N4' | HN4 | 109.8° | 106.8° |
| N4' | C5' | C6' | 105.0° | 109.6° |
| N4' | C5' | H5'1 | 113.9° | 109.5° |
| N4' | C5' | H5'2 | 113.9° | 109.5° |
| C6' | C5' | H5'1 | 113.9° | 109.4° |
| C6' | C5' | H5'2 | 113.9° | 109.4° |
| C5' | C6' | H6'1 | 111.6° | 109.7° |
| C5' | C6' | H6'2 | 111.6° | 109.7° |
| H5'1 | C5' | H5'2 | 96.5° | 109.4° |
| H6'1 | C6' | H6'2 | 98.8° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C10 | S | 179.8° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C1 | C2 | C3 | H3 | 179.9° | 180.0° |
| C2 | C1 | C10 | C5 | 0.2° | 0.5° |
| C2 | C1 | C10 | C9 | 179.9° | 179.7° |
| C2 | C1 | S | O1 | 140.9° | 132.0° |
| C2 | C1 | S | O2 | 91.4° | 2.7° |
| C2 | C1 | S | N1' | 27.9° | 115.3° |
| C10 | C1 | C2 | C3 | 0.2° | 0.3° |
| C10 | C1 | C2 | H2 | 179.8° | 179.7° |
| C1 | C10 | C5 | C4 | 0.1° | 0.5° |
| C1 | C10 | C5 | C6 | 179.9° | 179.7° |
| C1 | C10 | C5 | C9 | 179.9° | 179.2° |
| C1 | C10 | C9 | C8 | 179.8° | 179.7° |
| C1 | C10 | C9 | H9 | 0.1° | 0.6° |
| C10 | C1 | S | O1 | 39.3° | 48.2° |
| C10 | C1 | S | O2 | 88.4° | 177.0° |
| C10 | C1 | S | N1' | 152.3° | 64.4° |
| S | C1 | C2 | C3 | 179.9° | 180.0° |
| S | C1 | C2 | H2 | 0.1° | 0.1° |
| S | C1 | C10 | C5 | 180.0° | 179.7° |
| S | C1 | C10 | C9 | 0.1° | 0.6° |
| C1 | S | O1 | O2 | 117.1° | 123.1° |
| C1 | S | O1 | N1' | 110.0° | 113.8° |
| C1 | S | O2 | N1' | 110.8° | 113.8° |
| C1 | S | N1' | C2' | 135.9° | 75.9° |
| C1 | S | N1' | C6' | 92.2° | 104.1° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.0° | 0.0° |
| C2 | C3 | C4 | H4 | 179.9° | 179.9° |
| H2 | C2 | C3 | C4 | 179.9° | 180.0° |
| H2 | C2 | C3 | H3 | 0.1° | 0.1° |
| C3 | C4 | C5 | H4 | 179.9° | 180.0° |
| C3 | C4 | C5 | C6 | 180.0° | 180.0° |
| C3 | C4 | C5 | C10 | 0.1° | 0.2° |
| H3 | C3 | C4 | C5 | 180.0° | 180.0° |
| H3 | C3 | C4 | H4 | 0.1° | 0.0° |
| C4 | C5 | C6 | C10 | 180.0° | 179.8° |
| C4 | C5 | C6 | N7 | 179.9° | 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 | 179.9° | 179.8° |
| C5 | C6 | N7 | H6 | 180.0° | 179.9° |
| C5 | C6 | N7 | C8 | 0.0° | 0.1° |
| C6 | C5 | C10 | C9 | 0.0° | 0.5° |
| C10 | C5 | C6 | N7 | 0.0° | 0.3° |
| C10 | C5 | C6 | H6 | 180.0° | 179.8° |
| C5 | C10 | C9 | C8 | 0.0° | 0.5° |
| C5 | C10 | C9 | H9 | 180.0° | 179.7° |
| C6 | N7 | C8 | C9 | 0.0° | 0.1° |
| C6 | N7 | C8 | H8 | 180.0° | 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° | 179.9° |
| C8 | C9 | C10 | H9 | 180.0° | 179.7° |
| H8 | C8 | C9 | C10 | 180.0° | 179.8° |
| H8 | C8 | C9 | H9 | 0.0° | 0.0° |
| O1 | S | O2 | N1' | 129.7° | 123.1° |
| O1 | S | N1' | C2' | 110.8° | 171.5° |
| O1 | S | N1' | C6' | 21.1° | 8.5° |
| O2 | S | N1' | C2' | 25.0° | 36.7° |
| O2 | S | N1' | C6' | 156.9° | 143.3° |
| S | N1' | C2' | C6' | 129.1° | 180.0° |
| S | N1' | C2' | CM2 | 64.6° | 11.3° |
| S | N1' | C2' | C3' | 179.3° | 131.0° |
| S | N1' | C2' | H2' | 57.7° | 109.2° |
| S | N1' | C6' | C5' | 172.3° | 131.0° |
| S | N1' | C6' | H6'1 | 62.5° | 109.2° |
| S | N1' | C6' | H6'2 | 47.1° | 11.3° |
| N1' | C2' | CM2 | C3' | 117.6° | 119.0° |
| N1' | C2' | CM2 | H2' | 119.6° | 120.5° |
| N1' | C2' | C3' | H2' | 119.5° | 119.8° |
| N1' | C2' | CM2 | HM21 | 180.0° | 173.6° |
| N1' | C2' | CM2 | HM22 | 54.7° | 53.6° |
| N1' | C2' | CM2 | HM23 | 54.7° | 66.4° |
| N1' | C2' | C3' | N4' | 47.8° | 56.0° |
| N1' | C2' | C3' | H3'1 | 77.4° | 176.0° |
| N1' | C2' | C3' | H3'2 | 173.0° | 64.0° |
| C2' | N1' | C6' | C5' | 56.7° | 48.9° |
| C2' | N1' | C6' | H6'1 | 68.5° | 70.8° |
| C2' | N1' | C6' | H6'2 | 178.1° | 168.7° |
| C6' | N1' | C2' | CM2 | 64.5° | 168.7° |
| C6' | N1' | C2' | C3' | 50.1° | 49.0° |
| C6' | N1' | C2' | H2' | 173.2° | 70.8° |
| N1' | C6' | C5' | N4' | 58.0° | 56.0° |
| N1' | C6' | C5' | H6'1 | 125.3° | 119.8° |
| N1' | C6' | C5' | H6'2 | 125.2° | 119.7° |
| N1' | C6' | C5' | H5'1 | 67.3° | 176.0° |
| N1' | C6' | C5' | H5'2 | 176.7° | 64.1° |
| N1' | C6' | H6'1 | H6'2 | 117.6° | 120.5° |
| CM2 | C2' | C3' | H2' | 122.1° | 120.5° |
| C2' | CM2 | HM21 | HM22 | 125.3° | 120.0° |
| C2' | CM2 | HM21 | HM23 | 125.2° | 120.0° |
| C2' | CM2 | HM22 | HM23 | 117.7° | 120.0° |
| CM2 | C2' | C3' | N4' | 70.7° | 175.7° |
| CM2 | C2' | C3' | H3'1 | 164.1° | 64.3° |
| CM2 | C2' | C3' | H3'2 | 54.6° | 55.7° |
| C3' | C2' | CM2 | HM21 | 62.4° | 67.4° |
| C3' | C2' | CM2 | HM22 | 172.3° | 172.6° |
| C3' | C2' | CM2 | HM23 | 62.9° | 52.6° |
| C2' | C3' | N4' | H3'1 | 125.2° | 120.1° |
| C2' | C3' | N4' | H3'2 | 125.3° | 120.0° |
| C2' | C3' | H3'1 | H3'2 | 118.2° | 120.0° |
| C2' | C3' | N4' | C5' | 59.0° | 66.8° |
| C2' | C3' | N4' | HN4 | 66.3° | 179.0° |
| H2' | C2' | CM2 | HM21 | 60.5° | 53.1° |
| H2' | C2' | CM2 | HM22 | 64.9° | 66.9° |
| H2' | C2' | CM2 | HM23 | 174.3° | 173.1° |
| H2' | C2' | C3' | N4' | 167.3° | 63.8° |
| H2' | C2' | C3' | H3'1 | 42.1° | 56.2° |
| H2' | C2' | C3' | H3'2 | 67.5° | 176.2° |
| HM21 | CM2 | HM22 | HM23 | 117.7° | 120.0° |
| N4' | C3' | H3'1 | H3'2 | 118.1° | 119.9° |
| C3' | N4' | C5' | HN4 | 125.3° | 114.1° |
| C3' | N4' | C5' | C6' | 62.2° | 66.8° |
| C3' | N4' | C5' | H5'1 | 63.0° | 173.1° |
| C3' | N4' | C5' | H5'2 | 172.5° | 53.2° |
| H3'1 | C3' | N4' | C5' | 66.3° | 173.1° |
| H3'1 | C3' | N4' | HN4 | 168.5° | 58.9° |
| H3'2 | C3' | N4' | C5' | 175.7° | 53.2° |
| H3'2 | C3' | N4' | HN4 | 59.0° | 61.0° |
| N4' | C5' | C6' | H5'1 | 125.3° | 120.1° |
| N4' | C5' | C6' | H5'2 | 125.3° | 120.1° |
| N4' | C5' | H5'1 | H5'2 | 119.8° | 120.0° |
| N4' | C5' | C6' | H6'1 | 67.3° | 63.8° |
| N4' | C5' | C6' | H6'2 | 176.8° | 175.7° |
| HN4 | N4' | C5' | C6' | 63.0° | 179.0° |
| HN4 | N4' | C5' | H5'1 | 171.7° | 59.0° |
| HN4 | N4' | C5' | H5'2 | 62.2° | 61.0° |
| C6' | C5' | H5'1 | H5'2 | 119.8° | 119.9° |
| C5' | C6' | H6'1 | H6'2 | 117.5° | 120.6° |
| H5'1 | C5' | C6' | H6'1 | 167.4° | 56.3° |
| H5'1 | C5' | C6' | H6'2 | 57.9° | 64.3° |
| H5'2 | C5' | C6' | H6'1 | 58.0° | 176.2° |
| H5'2 | C5' | C6' | H6'2 | 51.5° | 55.6° |
