JCF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C10 | doub | 1.22Å | 1.24Å | |
| C10 | N1 | sing | 1.35Å | 1.32Å | |
| C10 | C6 | sing | 1.48Å | 1.51Å | |
| C6 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.41Å | 1.40Å | Aromatic |
| C5 | C4 | doub | 1.40Å | 1.41Å | Aromatic |
| C7 | C8 | sing | 1.36Å | 1.37Å | Aromatic |
| C8 | O | sing | 1.36Å | 1.35Å | |
| C8 | C9 | doub | 1.41Å | 1.42Å | Aromatic |
| C9 | C4 | sing | 1.42Å | 1.41Å | Aromatic |
| C9 | N | sing | 1.34Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.41Å | 1.41Å | Aromatic |
| C3 | C2 | doub | 1.37Å | 1.36Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.41Å | Aromatic |
| N | C1 | doub | 1.31Å | 1.33Å | Aromatic |
| C1 | C | sing | 1.51Å | 1.50Å | |
| N1 | H11N | sing | 0.97Å | 1.00Å | |
| N1 | H12N | sing | 0.97Å | 1.00Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| O | H | sing | 0.97Å | 0.95Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C | HC1 | sing | 1.09Å | 1.10Å | |
| C | HC2 | sing | 1.09Å | 1.10Å | |
| C | HC3 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C10 | N1 | 122.2° | 120.0° |
| O1 | C10 | C6 | 119.6° | 120.0° |
| N1 | C10 | C6 | 118.2° | 120.0° |
| C10 | N1 | H11N | 120.0° | 120.0° |
| C10 | N1 | H12N | 120.0° | 120.0° |
| C10 | C6 | C5 | 121.7° | 119.8° |
| C10 | C6 | C7 | 118.0° | 119.8° |
| C5 | C6 | C7 | 120.3° | 120.4° |
| C6 | C5 | C4 | 120.9° | 119.5° |
| C6 | C5 | H5 | 119.6° | 120.3° |
| C6 | C7 | C8 | 120.5° | 120.9° |
| C6 | C7 | H7 | 119.8° | 119.6° |
| C5 | C4 | C9 | 119.0° | 119.8° |
| C5 | C4 | C3 | 123.8° | 121.2° |
| C4 | C5 | H5 | 119.5° | 120.2° |
| C7 | C8 | O | 119.7° | 120.0° |
| C7 | C8 | C9 | 120.3° | 120.0° |
| C8 | C7 | H7 | 119.8° | 119.5° |
| O | C8 | C9 | 119.9° | 120.0° |
| C8 | O | H | 109.5° | 114.1° |
| C8 | C9 | C4 | 119.0° | 119.4° |
| C8 | C9 | N | 118.7° | 120.8° |
| C4 | C9 | N | 122.3° | 119.8° |
| C9 | C4 | C3 | 117.1° | 119.0° |
| C9 | N | C1 | 118.5° | 121.4° |
| C4 | C3 | C2 | 120.0° | 118.1° |
| C4 | C3 | H3 | 120.0° | 120.9° |
| C3 | C2 | C1 | 119.8° | 119.9° |
| C2 | C3 | H3 | 120.0° | 120.9° |
| C3 | C2 | H2 | 120.1° | 120.1° |
| C2 | C1 | N | 122.2° | 121.8° |
| C2 | C1 | C | 120.7° | 119.1° |
| C1 | C2 | H2 | 120.1° | 120.0° |
| N | C1 | C | 117.0° | 119.1° |
| C1 | C | HC1 | 109.5° | 109.4° |
| C1 | C | HC2 | 109.5° | 109.5° |
| C1 | C | HC3 | 109.5° | 109.5° |
| H11N | N1 | H12N | 120.0° | 120.0° |
| HC1 | C | HC2 | 109.4° | 109.5° |
| HC1 | C | HC3 | 109.5° | 109.4° |
| HC2 | C | HC3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C10 | N1 | C6 | 178.4° | 179.7° |
| O1 | C10 | C6 | C5 | 164.3° | 0.1° |
| O1 | C10 | C6 | C7 | 17.6° | 179.7° |
| O1 | C10 | N1 | H11N | 0.0° | 0.0° |
| O1 | C10 | N1 | H12N | 180.0° | 180.0° |
| N1 | C10 | C6 | C5 | 17.3° | 179.7° |
| N1 | C10 | C6 | C7 | 160.9° | 0.6° |
| C10 | N1 | H11N | H12N | 180.0° | 179.9° |
| C10 | C6 | C5 | C7 | 178.1° | 179.7° |
| C10 | C6 | C5 | C4 | 176.2° | 180.0° |
| C10 | C6 | C7 | C8 | 177.1° | 180.0° |
| C6 | C10 | N1 | H11N | 178.4° | 179.7° |
| C6 | C10 | N1 | H12N | 1.6° | 0.4° |
| C10 | C6 | C5 | H5 | 3.7° | 0.1° |
| C10 | C6 | C7 | H7 | 2.9° | 0.1° |
| C6 | C5 | C4 | H5 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 1.1° | 0.3° |
| C6 | C5 | C4 | C9 | 1.9° | 0.0° |
| C6 | C5 | C4 | C3 | 178.6° | 180.0° |
| C5 | C6 | C7 | H7 | 178.9° | 179.7° |
| C7 | C6 | C5 | C4 | 1.9° | 0.3° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | O | 176.9° | 179.9° |
| C6 | C7 | C8 | C9 | 0.4° | 0.0° |
| C7 | C6 | C5 | H5 | 178.2° | 179.8° |
| C5 | C4 | C9 | C8 | 1.2° | 0.3° |
| C5 | C4 | C9 | C3 | 176.9° | 180.0° |
| C5 | C4 | C9 | N | 176.7° | 180.0° |
| C5 | C4 | C3 | C2 | 177.3° | 180.0° |
| C5 | C4 | C3 | H3 | 2.8° | 0.0° |
| C7 | C8 | O | C9 | 176.6° | 179.9° |
| C7 | C8 | C9 | C4 | 0.4° | 0.3° |
| C7 | C8 | C9 | N | 177.5° | 180.0° |
| C7 | C8 | O | H | 180.0° | 90.0° |
| O | C8 | C9 | C4 | 177.0° | 179.8° |
| O | C8 | C9 | N | 0.9° | 0.1° |
| O | C8 | C7 | H7 | 3.0° | 0.1° |
| C8 | C9 | C4 | N | 177.9° | 179.7° |
| C8 | C9 | C4 | C3 | 178.0° | 179.7° |
| C8 | C9 | N | C1 | 178.3° | 179.7° |
| C9 | C8 | C7 | H7 | 179.6° | 180.0° |
| C9 | C8 | O | H | 3.4° | 89.9° |
| C9 | C4 | C3 | C2 | 0.6° | 0.0° |
| C4 | C9 | N | C1 | 0.4° | 0.0° |
| C9 | C4 | C5 | H5 | 178.1° | 179.9° |
| C9 | C4 | C3 | H3 | 179.5° | 179.9° |
| N | C9 | C4 | C3 | 0.2° | 0.0° |
| C9 | N | C1 | C2 | 0.1° | 0.0° |
| C9 | N | C1 | C | 176.8° | 180.0° |
| C4 | C3 | C2 | H3 | 180.0° | 179.9° |
| C4 | C3 | C2 | C1 | 1.0° | 0.0° |
| C3 | C4 | C5 | H5 | 1.5° | 0.0° |
| C4 | C3 | C2 | H2 | 178.9° | 180.0° |
| C3 | C2 | C1 | H2 | 180.0° | 180.0° |
| C3 | C2 | C1 | N | 0.8° | 0.0° |
| C3 | C2 | C1 | C | 177.4° | 180.0° |
| C2 | C1 | N | C | 176.8° | 180.0° |
| C1 | C2 | C3 | H3 | 179.0° | 179.9° |
| C2 | C1 | C | HC1 | 176.8° | 90.0° |
| C2 | C1 | C | HC2 | 56.8° | 150.0° |
| C2 | C1 | C | HC3 | 63.2° | 30.0° |
| N | C1 | C2 | H2 | 179.2° | 180.0° |
| N | C1 | C | HC1 | 0.0° | 90.0° |
| N | C1 | C | HC2 | 120.0° | 30.0° |
| N | C1 | C | HC3 | 120.0° | 150.0° |
| C | C1 | C2 | H2 | 2.5° | 0.0° |
| C1 | C | HC1 | HC2 | 120.0° | 120.0° |
| C1 | C | HC1 | HC3 | 120.0° | 120.0° |
| C1 | C | HC2 | HC3 | 120.0° | 120.0° |
| H3 | C3 | C2 | H2 | 1.0° | 0.0° |
| HC1 | C | HC2 | HC3 | 120.0° | 120.0° |
