CJI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O9 | RH3 | sing | 1.81Å | 2.11Å | |
| RH3 | O12 | sing | 1.82Å | 2.08Å | |
| RH3 | O14 | sing | 1.78Å | 2.09Å | |
| RH3 | N1 | sing | 1.90Å | 2.10Å | |
| O12 | C1 | doub | 1.44Å | 1.24Å | |
| O15 | RH4 | sing | 1.79Å | 2.11Å | |
| RH4 | O11 | sing | 1.85Å | 2.09Å | |
| RH4 | O10 | sing | 1.79Å | 2.12Å | |
| O11 | C1 | sing | 1.47Å | 1.24Å | |
| C1 | C2 | sing | 1.54Å | 1.53Å | |
| N1 | C3 | sing | 1.35Å | 1.35Å | Aromatic |
| N1 | C5 | sing | 1.37Å | 1.31Å | Aromatic |
| N2 | C3 | doub | 1.31Å | 1.34Å | Aromatic |
| N2 | C4 | sing | 1.34Å | 1.33Å | Aromatic |
| C4 | C5 | doub | 1.35Å | 1.35Å | Aromatic |
| O9 | HO9 | sing | 0.97Å | 0.95Å | |
| O14 | H1 | sing | 0.97Å | 0.95Å | |
| O15 | H2 | sing | 0.97Å | 0.95Å | |
| O10 | H3 | sing | 0.97Å | 0.95Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.08Å | 1.08Å | |
| C4 | H9 | sing | 1.08Å | 1.08Å | |
| C5 | H10 | sing | 1.08Å | 1.08Å | |
| RH3 | RH4 | sing | 2.38Å | 2.43Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O9 | RH3 | O12 | 85.3° | 89.8° |
| O9 | RH3 | O14 | 95.7° | 90.0° |
| O9 | RH3 | N1 | 178.9° | 179.6° |
| RH3 | O9 | HO9 | 109.5° | 114.0° |
| O9 | RH3 | RH4 | 80.8° | 90.1° |
| O12 | RH3 | O14 | 178.8° | 142.8° |
| O12 | RH3 | N1 | 93.9° | 89.9° |
| RH3 | O12 | C1 | 124.2° | 111.0° |
| O12 | RH3 | RH4 | 83.1° | 86.5° |
| O14 | RH3 | N1 | 85.2° | 90.1° |
| RH3 | O14 | H1 | 109.5° | 114.0° |
| O14 | RH3 | RH4 | 96.3° | 130.7° |
| RH3 | N1 | C3 | 137.5° | 126.4° |
| RH3 | N1 | C5 | 113.9° | 126.4° |
| N1 | RH3 | RH4 | 98.5° | 90.1° |
| O12 | C1 | O11 | 126.1° | 120.5° |
| O12 | C1 | C2 | 116.0° | 107.8° |
| O15 | RH4 | O11 | 84.4° | 111.6° |
| O15 | RH4 | O10 | 93.8° | 112.3° |
| RH4 | O15 | H2 | 109.5° | 114.0° |
| O15 | RH4 | RH3 | 85.2° | 111.3° |
| O11 | RH4 | O10 | 172.3° | 111.6° |
| RH4 | O11 | C1 | 115.4° | 99.6° |
| O11 | RH4 | RH3 | 90.9° | 97.9° |
| RH4 | O10 | H3 | 109.5° | 114.0° |
| O10 | RH4 | RH3 | 81.6° | 111.3° |
| O11 | C1 | C2 | 117.9° | 107.9° |
| C1 | C2 | H5 | 109.5° | 109.5° |
| C1 | C2 | H6 | 109.5° | 109.5° |
| C1 | C2 | H7 | 109.5° | 109.5° |
| C3 | N1 | C5 | 108.5° | 107.2° |
| N1 | C3 | N2 | 107.4° | 108.7° |
| N1 | C3 | H8 | 126.3° | 125.7° |
| N1 | C5 | C4 | 108.3° | 106.9° |
| N1 | C5 | H10 | 125.8° | 126.6° |
| C3 | N2 | C4 | 108.1° | 109.3° |
| N2 | C3 | H8 | 126.3° | 125.6° |
| N2 | C4 | C5 | 107.6° | 108.0° |
| N2 | C4 | H9 | 126.2° | 126.0° |
| C5 | C4 | H9 | 126.2° | 126.0° |
| C4 | C5 | H10 | 125.9° | 126.5° |
| H5 | C2 | H6 | 109.5° | 109.5° |
| H5 | C2 | H7 | 109.4° | 109.5° |
| H6 | C2 | H7 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O9 | RH3 | O12 | O14 | 142.4° | 89.8° |
| O9 | RH3 | O12 | N1 | 179.3° | 179.8° |
| O9 | RH3 | O12 | RH4 | 81.2° | 90.1° |
| O9 | RH3 | O14 | N1 | 179.3° | 179.6° |
| O9 | RH3 | O14 | RH4 | 81.3° | 90.2° |
| O9 | RH3 | N1 | RH4 | 44.1° | 126.3° |
| O9 | RH3 | O12 | C1 | 82.2° | 65.0° |
| O9 | RH3 | RH4 | O15 | 0.2° | 26.9° |
| O9 | RH3 | RH4 | O11 | 84.4° | 90.1° |
| O9 | RH3 | RH4 | O10 | 94.4° | 152.9° |
| O9 | RH3 | N1 | C3 | 41.9° | 174.7° |
| O9 | RH3 | N1 | C5 | 141.8° | 5.6° |
| O9 | RH3 | O14 | H1 | 180.0° | 90.0° |
| O12 | RH3 | O14 | N1 | 36.9° | 89.9° |
| O12 | RH3 | O14 | RH4 | 61.1° | 179.9° |
| O12 | RH3 | N1 | RH4 | 83.6° | 86.5° |
| O12 | RH3 | RH4 | O15 | 86.2° | 116.7° |
| O12 | RH3 | RH4 | O11 | 1.9° | 0.3° |
| O12 | RH3 | RH4 | O10 | 179.3° | 117.3° |
| RH3 | O12 | C1 | O11 | 6.0° | 58.5° |
| RH3 | O12 | C1 | C2 | 173.5° | 177.2° |
| O12 | RH3 | N1 | C3 | 2.4° | 145.5° |
| O12 | RH3 | N1 | C5 | 178.7° | 34.2° |
| O12 | RH3 | O9 | HO9 | 180.0° | 60.0° |
| O12 | RH3 | O14 | H1 | 37.6° | 0.3° |
| O14 | RH3 | N1 | RH4 | 95.7° | 130.7° |
| O14 | RH3 | O12 | C1 | 60.3° | 154.8° |
| O14 | RH3 | RH4 | O15 | 94.9° | 63.2° |
| O14 | RH3 | RH4 | O11 | 179.1° | 179.8° |
| O14 | RH3 | RH4 | O10 | 0.3° | 62.8° |
| O14 | RH3 | N1 | C3 | 178.4° | 71.7° |
| O14 | RH3 | N1 | C5 | 2.0° | 108.5° |
| O14 | RH3 | O9 | HO9 | 0.7° | 82.8° |
| N1 | RH3 | O12 | C1 | 97.1° | 115.3° |
| N1 | RH3 | RH4 | O15 | 179.1° | 153.4° |
| N1 | RH3 | RH4 | O11 | 94.8° | 89.6° |
| N1 | RH3 | RH4 | O10 | 86.4° | 27.4° |
| RH3 | N1 | C3 | C5 | 176.5° | 179.8° |
| RH3 | N1 | C3 | N2 | 177.7° | 180.0° |
| RH3 | N1 | C5 | C4 | 179.2° | 180.0° |
| N1 | RH3 | O9 | HO9 | 140.4° | 20.2° |
| N1 | RH3 | O14 | H1 | 0.7° | 89.6° |
| RH3 | N1 | C3 | H8 | 2.3° | 0.0° |
| RH3 | N1 | C5 | H10 | 0.8° | 0.0° |
| O12 | C1 | O11 | RH4 | 7.9° | 53.4° |
| O12 | C1 | O11 | C2 | 179.5° | 124.3° |
| O12 | C1 | C2 | H5 | 0.0° | 60.0° |
| O12 | C1 | C2 | H6 | 120.0° | 180.0° |
| O12 | C1 | C2 | H7 | 120.0° | 60.0° |
| C1 | O12 | RH3 | RH4 | 0.9° | 25.1° |
| O15 | RH4 | O11 | O10 | 76.3° | 126.6° |
| O15 | RH4 | O11 | RH3 | 85.1° | 116.7° |
| O15 | RH4 | O10 | RH3 | 84.6° | 125.5° |
| O15 | RH4 | O11 | C1 | 90.5° | 93.0° |
| O15 | RH4 | O10 | H3 | 180.0° | 54.5° |
| O11 | RH4 | O10 | RH3 | 9.0° | 108.3° |
| RH4 | O11 | C1 | C2 | 171.7° | 177.7° |
| O11 | RH4 | O15 | H2 | 180.0° | 71.7° |
| O11 | RH4 | O10 | H3 | 104.4° | 71.7° |
| O10 | RH4 | O11 | C1 | 14.2° | 140.4° |
| O10 | RH4 | O15 | H2 | 7.5° | 54.5° |
| O11 | C1 | C2 | H5 | 179.6° | 71.6° |
| O11 | C1 | C2 | H6 | 59.6° | 48.4° |
| O11 | C1 | C2 | H7 | 60.4° | 168.4° |
| C1 | O11 | RH4 | RH3 | 5.4° | 23.7° |
| C1 | C2 | H5 | H6 | 120.0° | 120.0° |
| C1 | C2 | H5 | H7 | 120.0° | 120.0° |
| C1 | C2 | H6 | H7 | 120.0° | 120.0° |
| N1 | C3 | N2 | H8 | 180.0° | 180.0° |
| N1 | C3 | N2 | C4 | 0.3° | 0.1° |
| C3 | N1 | C5 | C4 | 1.8° | 0.2° |
| C3 | N1 | C5 | H10 | 178.2° | 179.8° |
| C3 | N1 | RH3 | RH4 | 86.0° | 59.0° |
| C5 | N1 | C3 | N2 | 1.3° | 0.2° |
| N1 | C5 | C4 | N2 | 1.6° | 0.1° |
| N1 | C5 | C4 | H10 | 180.0° | 180.0° |
| C5 | N1 | C3 | H8 | 178.7° | 179.8° |
| N1 | C5 | C4 | H9 | 178.4° | 179.9° |
| C5 | N1 | RH3 | RH4 | 97.7° | 120.7° |
| C3 | N2 | C4 | C5 | 0.8° | 0.0° |
| C3 | N2 | C4 | H9 | 179.2° | 180.0° |
| N2 | C4 | C5 | H9 | 180.0° | 180.0° |
| C4 | N2 | C3 | H8 | 179.7° | 179.9° |
| N2 | C4 | C5 | H10 | 178.4° | 179.8° |
| HO9 | O9 | RH3 | RH4 | 96.2° | 146.5° |
| H1 | O14 | RH3 | RH4 | 98.7° | 179.8° |
| H2 | O15 | RH4 | RH3 | 88.7° | 180.0° |
| H3 | O10 | RH4 | RH3 | 95.4° | 180.0° |
| H5 | C2 | H6 | H7 | 120.0° | 120.0° |
| H9 | C4 | C5 | H10 | 1.6° | 0.1° |
