CKI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N2 | doub | 1.31Å | 1.35Å | Aromatic |
| C1 | C9 | sing | 1.40Å | 1.42Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.10Å | |
| N2 | C3 | sing | 1.33Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.36Å | 1.43Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C10 | sing | 1.41Å | 1.43Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | CL5 | sing | 1.74Å | 1.65Å | |
| C5 | C6 | doub | 1.36Å | 1.41Å | Aromatic |
| C5 | C10 | sing | 1.40Å | 1.44Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.41Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | C8 | doub | 1.36Å | 1.42Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| C8 | C9 | sing | 1.40Å | 1.42Å | Aromatic |
| C8 | S | sing | 1.76Å | 1.76Å | |
| C9 | C10 | doub | 1.42Å | 1.42Å | Aromatic |
| S | O1S | doub | 1.42Å | 1.40Å | |
| S | O2S | doub | 1.42Å | 1.37Å | |
| S | N1' | sing | 1.66Å | 1.70Å | |
| N1' | C1' | sing | 1.46Å | 1.50Å | |
| N1' | HN1 | sing | 0.97Å | 1.02Å | |
| C1' | C2' | sing | 1.53Å | 1.56Å | |
| C1' | H1'1 | sing | 1.09Å | 1.11Å | |
| C1' | H1'2 | sing | 1.09Å | 1.12Å | |
| C2' | N2' | sing | 1.47Å | 1.49Å | |
| C2' | H2'1 | sing | 1.09Å | 1.11Å | |
| C2' | H2'2 | sing | 1.09Å | 1.12Å | |
| N2' | HN21 | sing | 1.01Å | 1.02Å | |
| N2' | HN22 | sing | 1.01Å | 1.02Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C1 | C9 | 120.1° | 119.9° |
| N2 | C1 | H1 | 117.4° | 120.1° |
| C1 | N2 | C3 | 118.9° | 122.8° |
| C9 | C1 | H1 | 122.5° | 120.0° |
| C1 | C9 | C8 | 118.7° | 122.1° |
| C1 | C9 | C10 | 121.9° | 118.6° |
| N2 | C3 | C4 | 124.4° | 121.9° |
| N2 | C3 | H3 | 116.5° | 119.1° |
| C4 | C3 | H3 | 119.0° | 119.0° |
| C3 | C4 | C10 | 116.2° | 118.7° |
| C3 | C4 | H4 | 121.8° | 120.6° |
| C10 | C4 | H4 | 121.9° | 120.7° |
| C4 | C10 | C5 | 122.5° | 122.2° |
| C4 | C10 | C9 | 118.4° | 118.2° |
| CL5 | C5 | C6 | 119.0° | 120.3° |
| CL5 | C5 | C10 | 120.5° | 120.3° |
| C6 | C5 | C10 | 120.5° | 119.5° |
| C5 | C6 | C7 | 120.1° | 121.0° |
| C5 | C6 | H6 | 119.9° | 119.5° |
| C5 | C10 | C9 | 119.1° | 119.6° |
| C7 | C6 | H6 | 120.0° | 119.5° |
| C6 | C7 | C8 | 119.3° | 121.1° |
| C6 | C7 | H7 | 120.3° | 119.4° |
| C8 | C7 | H7 | 120.4° | 119.5° |
| C7 | C8 | C9 | 121.6° | 119.6° |
| C7 | C8 | S | 120.5° | 120.2° |
| C9 | C8 | S | 117.8° | 120.2° |
| C8 | C9 | C10 | 119.4° | 119.3° |
| C8 | S | O1S | 108.8° | 105.8° |
| C8 | S | O2S | 101.0° | 105.7° |
| C8 | S | N1' | 115.2° | 107.4° |
| O1S | S | O2S | 116.9° | 125.3° |
| O1S | S | N1' | 111.9° | 105.8° |
| O2S | S | N1' | 102.7° | 105.8° |
| S | N1' | C1' | 134.8° | 120.0° |
| S | N1' | HN1 | 103.5° | 119.9° |
| C1' | N1' | HN1 | 103.5° | 120.1° |
| N1' | C1' | C2' | 112.4° | 109.5° |
| N1' | C1' | H1'1 | 111.1° | 109.5° |
| N1' | C1' | H1'2 | 111.2° | 109.5° |
| C2' | C1' | H1'1 | 111.1° | 109.4° |
| C2' | C1' | H1'2 | 111.1° | 109.4° |
| C1' | C2' | N2' | 125.9° | 109.5° |
| C1' | C2' | H2'1 | 106.4° | 109.4° |
| C1' | C2' | H2'2 | 106.4° | 109.4° |
| H1'1 | C1' | H1'2 | 99.2° | 109.5° |
| N2' | C2' | H2'1 | 106.4° | 109.4° |
| N2' | C2' | H2'2 | 106.4° | 109.5° |
| C2' | N2' | HN21 | 125.9° | 106.8° |
| C2' | N2' | HN22 | 106.4° | 106.7° |
| H2'1 | C2' | H2'2 | 103.1° | 109.5° |
| HN21 | N2' | HN22 | 106.4° | 106.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C1 | C9 | H1 | 180.0° | 179.7° |
| C1 | N2 | C3 | C4 | 1.3° | 0.1° |
| C1 | N2 | C3 | H3 | 178.7° | 180.0° |
| N2 | C1 | C9 | C8 | 177.7° | 179.8° |
| N2 | C1 | C9 | C10 | 1.5° | 0.6° |
| C9 | C1 | N2 | C3 | 1.7° | 0.4° |
| C1 | C9 | C10 | C4 | 0.8° | 0.5° |
| C1 | C9 | C10 | C5 | 179.2° | 179.7° |
| C1 | C9 | C8 | C7 | 179.9° | 179.7° |
| C1 | C9 | C8 | C10 | 179.2° | 179.2° |
| C1 | C9 | C8 | S | 3.4° | 0.6° |
| H1 | C1 | N2 | C3 | 178.3° | 179.9° |
| H1 | C1 | C9 | C8 | 2.3° | 0.6° |
| H1 | C1 | C9 | C10 | 178.5° | 179.7° |
| N2 | C3 | C4 | H3 | 180.0° | 179.9° |
| N2 | C3 | C4 | C10 | 0.5° | 0.0° |
| N2 | C3 | C4 | H4 | 179.4° | 179.9° |
| C3 | C4 | C10 | H4 | 180.0° | 180.0° |
| C3 | C4 | C10 | C5 | 179.7° | 180.0° |
| C3 | C4 | C10 | C9 | 0.2° | 0.2° |
| H3 | C3 | C4 | C10 | 179.5° | 180.0° |
| H3 | C3 | C4 | H4 | 0.6° | 0.0° |
| C4 | C10 | C5 | CL5 | 1.1° | 0.0° |
| C4 | C10 | C5 | C6 | 178.0° | 180.0° |
| C4 | C10 | C5 | C9 | 180.0° | 179.8° |
| C4 | C10 | C9 | C8 | 178.4° | 179.7° |
| H4 | C4 | C10 | C5 | 0.3° | 0.0° |
| H4 | C4 | C10 | C9 | 179.7° | 179.7° |
| CL5 | C5 | C6 | C10 | 176.9° | 180.0° |
| CL5 | C5 | C6 | C7 | 178.7° | 180.0° |
| CL5 | C5 | C6 | H6 | 1.2° | 0.1° |
| CL5 | C5 | C10 | C9 | 178.9° | 179.7° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 1.0° | 0.1° |
| C5 | C6 | C7 | H7 | 179.0° | 179.9° |
| C6 | C5 | C10 | C9 | 2.1° | 0.3° |
| C10 | C5 | C6 | C7 | 1.8° | 0.0° |
| C10 | C5 | C6 | H6 | 178.2° | 180.0° |
| C5 | C10 | C9 | C8 | 1.6° | 0.5° |
| C6 | C7 | C8 | H7 | 180.0° | 179.8° |
| C6 | C7 | C8 | C9 | 0.6° | 0.4° |
| C6 | C7 | C8 | S | 177.0° | 180.0° |
| H6 | C6 | C7 | C8 | 178.9° | 179.9° |
| H6 | C6 | C7 | H7 | 1.0° | 0.1° |
| C7 | C8 | C9 | S | 176.6° | 179.6° |
| C7 | C8 | C9 | C10 | 0.9° | 0.6° |
| C7 | C8 | S | O1S | 15.7° | 131.3° |
| C7 | C8 | S | O2S | 107.9° | 3.4° |
| C7 | C8 | S | N1' | 142.3° | 116.0° |
| H7 | C7 | C8 | C9 | 179.5° | 179.8° |
| H7 | C7 | C8 | S | 3.0° | 0.2° |
| C9 | C8 | S | O1S | 167.7° | 49.1° |
| C9 | C8 | S | O2S | 68.7° | 176.2° |
| C9 | C8 | S | N1' | 41.1° | 63.6° |
| S | C8 | C9 | C10 | 177.4° | 179.8° |
| C8 | S | O1S | O2S | 113.5° | 123.0° |
| C8 | S | O1S | N1' | 128.5° | 113.8° |
| C8 | S | O2S | N1' | 119.3° | 113.7° |
| C8 | S | N1' | C1' | 98.1° | 64.9° |
| C8 | S | N1' | HN1 | 27.1° | 115.0° |
| O1S | S | O2S | N1' | 122.9° | 123.2° |
| O1S | S | N1' | C1' | 26.8° | 177.6° |
| O1S | S | N1' | HN1 | 152.1° | 2.4° |
| O2S | S | N1' | C1' | 153.0° | 47.6° |
| O2S | S | N1' | HN1 | 81.7° | 132.4° |
| S | N1' | C1' | HN1 | 125.3° | 180.0° |
| S | N1' | C1' | C2' | 60.8° | 175.0° |
| S | N1' | C1' | H1'1 | 174.0° | 55.0° |
| S | N1' | C1' | H1'2 | 64.5° | 65.0° |
| N1' | C1' | C2' | H1'1 | 125.3° | 120.0° |
| N1' | C1' | C2' | H1'2 | 125.3° | 120.0° |
| N1' | C1' | H1'1 | H1'2 | 117.1° | 120.1° |
| N1' | C1' | C2' | N2' | 34.6° | 180.0° |
| N1' | C1' | C2' | H2'1 | 90.7° | 60.0° |
| N1' | C1' | C2' | H2'2 | 159.9° | 60.0° |
| HN1 | N1' | C1' | C2' | 174.0° | 5.0° |
| HN1 | N1' | C1' | H1'1 | 48.7° | 125.0° |
| HN1 | N1' | C1' | H1'2 | 60.8° | 115.0° |
| C2' | C1' | H1'1 | H1'2 | 116.9° | 119.9° |
| C1' | C2' | N2' | H2'1 | 125.3° | 120.0° |
| C1' | C2' | N2' | H2'2 | 125.3° | 120.0° |
| C1' | C2' | H2'1 | H2'2 | 111.8° | 120.0° |
| C1' | C2' | N2' | HN21 | 180.0° | 180.0° |
| C1' | C2' | N2' | HN22 | 54.8° | 66.2° |
| H1'1 | C1' | C2' | N2' | 159.9° | 60.0° |
| H1'1 | C1' | C2' | H2'1 | 34.6° | 180.0° |
| H1'1 | C1' | C2' | H2'2 | 74.8° | 60.1° |
| H1'2 | C1' | C2' | N2' | 90.7° | 60.0° |
| H1'2 | C1' | C2' | H2'1 | 144.1° | 60.0° |
| H1'2 | C1' | C2' | H2'2 | 34.6° | 180.0° |
| N2' | C2' | H2'1 | H2'2 | 111.8° | 120.0° |
| C2' | N2' | HN21 | HN22 | 125.3° | 113.8° |
| H2'1 | C2' | N2' | HN21 | 54.7° | 60.0° |
| H2'1 | C2' | N2' | HN22 | 70.5° | 53.8° |
| H2'2 | C2' | N2' | HN21 | 54.7° | 60.0° |
| H2'2 | C2' | N2' | HN22 | 180.0° | 173.8° |
