6FD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C | doub | 1.36Å | 1.36Å | Aromatic |
| C1 | N | sing | 1.33Å | 1.33Å | Aromatic |
| C | C10 | sing | 1.41Å | 1.41Å | Aromatic |
| N4 | C9 | sing | 1.39Å | 1.33Å | |
| N | C2 | doub | 1.31Å | 1.33Å | Aromatic |
| C10 | C9 | doub | 1.40Å | 1.40Å | Aromatic |
| C10 | C3 | sing | 1.47Å | 1.41Å | Aromatic |
| C9 | C8 | sing | 1.40Å | 1.43Å | Aromatic |
| C2 | C3 | sing | 1.41Å | 1.41Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | N3 | sing | 1.34Å | 1.35Å | Aromatic |
| C8 | C5 | doub | 1.47Å | 1.41Å | Aromatic |
| N3 | C7 | doub | 1.32Å | 1.33Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.41Å | 1.41Å | Aromatic |
| C7 | N2 | sing | 1.38Å | 1.35Å | |
| C7 | N1 | sing | 1.33Å | 1.33Å | Aromatic |
| C6 | N1 | doub | 1.31Å | 1.32Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| N2 | H3 | sing | 0.97Å | 1.00Å | |
| N2 | H4 | sing | 0.97Å | 1.00Å | |
| N4 | H5 | sing | 0.97Å | 1.00Å | |
| N4 | H6 | sing | 0.97Å | 1.00Å | |
| C | H7 | sing | 1.08Å | 1.08Å | |
| C2 | H8 | sing | 1.08Å | 1.08Å | |
| C1 | H9 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | N | 124.2° | 122.6° |
| C1 | C | C10 | 119.6° | 118.6° |
| C1 | C | H7 | 120.2° | 120.7° |
| C | C1 | H9 | 117.9° | 118.7° |
| C1 | N | C2 | 117.4° | 123.6° |
| N | C1 | H9 | 117.9° | 118.8° |
| C | C10 | C9 | 123.1° | 121.9° |
| C | C10 | C3 | 117.5° | 117.7° |
| C10 | C | H7 | 120.2° | 120.7° |
| N4 | C9 | C10 | 119.3° | 120.4° |
| N4 | C9 | C8 | 120.4° | 120.4° |
| C9 | N4 | H5 | 109.5° | 120.0° |
| C9 | N4 | H6 | 109.5° | 120.0° |
| N | C2 | C3 | 124.1° | 119.7° |
| N | C2 | H8 | 117.9° | 120.1° |
| C9 | C10 | C3 | 119.3° | 120.4° |
| C10 | C9 | C8 | 120.2° | 119.2° |
| C10 | C3 | C2 | 117.2° | 118.0° |
| C10 | C3 | C4 | 119.6° | 120.3° |
| C9 | C8 | N3 | 117.6° | 121.7° |
| C9 | C8 | C5 | 120.2° | 120.1° |
| C2 | C3 | C4 | 123.2° | 121.8° |
| C3 | C2 | H8 | 117.9° | 120.2° |
| C3 | C4 | C5 | 122.7° | 119.4° |
| C3 | C4 | H1 | 118.7° | 120.3° |
| N3 | C8 | C5 | 122.2° | 118.1° |
| C8 | N3 | C7 | 117.5° | 120.0° |
| C8 | C5 | C4 | 117.9° | 120.6° |
| C8 | C5 | C6 | 113.1° | 117.8° |
| N3 | C7 | N2 | 117.4° | 118.3° |
| N3 | C7 | N1 | 125.7° | 123.5° |
| C4 | C5 | C6 | 129.0° | 121.7° |
| C5 | C4 | H1 | 118.6° | 120.3° |
| C5 | C6 | N1 | 125.1° | 118.3° |
| C5 | C6 | H2 | 117.4° | 120.9° |
| N2 | C7 | N1 | 116.8° | 118.3° |
| C7 | N2 | H3 | 109.5° | 120.0° |
| C7 | N2 | H4 | 109.5° | 120.0° |
| C7 | N1 | C6 | 116.3° | 122.3° |
| N1 | C6 | H2 | 117.4° | 120.8° |
| H3 | N2 | H4 | 109.5° | 120.0° |
| H5 | N4 | H6 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | N | H9 | 180.0° | 180.0° |
| C1 | C | C10 | H7 | 180.0° | 179.9° |
| C | C1 | N | C2 | 0.4° | 0.2° |
| C1 | C | C10 | C9 | 178.9° | 180.0° |
| C1 | C | C10 | C3 | 0.7° | 0.3° |
| N | C1 | C | C10 | 0.4° | 0.1° |
| C1 | N | C2 | C3 | 0.9° | 0.2° |
| N | C1 | C | H7 | 179.6° | 180.0° |
| C1 | N | C2 | H8 | 179.1° | 179.7° |
| C | C10 | C9 | N4 | 2.8° | 0.1° |
| C | C10 | C9 | C3 | 178.1° | 179.7° |
| C | C10 | C9 | C8 | 175.2° | 180.0° |
| C | C10 | C3 | C2 | 0.3° | 0.3° |
| C | C10 | C3 | C4 | 176.5° | 179.7° |
| C10 | C | C1 | H9 | 179.6° | 180.0° |
| N4 | C9 | C10 | C8 | 178.0° | 179.9° |
| N4 | C9 | C10 | C3 | 179.1° | 179.8° |
| N4 | C9 | C8 | N3 | 1.0° | 0.1° |
| N4 | C9 | C8 | C5 | 179.6° | 180.0° |
| C9 | N4 | H5 | H6 | 120.0° | 180.0° |
| N | C2 | C3 | C10 | 0.5° | 0.1° |
| N | C2 | C3 | H8 | 180.0° | 179.9° |
| N | C2 | C3 | C4 | 177.2° | 179.5° |
| C2 | N | C1 | H9 | 179.6° | 179.8° |
| C9 | C10 | C3 | C2 | 178.5° | 180.0° |
| C9 | C10 | C3 | C4 | 1.8° | 0.6° |
| C10 | C9 | C8 | N3 | 179.0° | 180.0° |
| C10 | C9 | C8 | C5 | 1.7° | 0.0° |
| C10 | C9 | N4 | H5 | 180.0° | 180.0° |
| C10 | C9 | N4 | H6 | 60.0° | 0.0° |
| C9 | C10 | C | H7 | 1.1° | 0.1° |
| C3 | C10 | C9 | C8 | 2.9° | 0.3° |
| C10 | C3 | C2 | C4 | 176.6° | 179.4° |
| C10 | C3 | C4 | C5 | 0.7° | 0.5° |
| C10 | C3 | C4 | H1 | 179.2° | 179.8° |
| C3 | C10 | C | H7 | 179.3° | 179.8° |
| C10 | C3 | C2 | H8 | 179.5° | 180.0° |
| C9 | C8 | N3 | C5 | 179.3° | 179.9° |
| C9 | C8 | N3 | C7 | 179.5° | 180.0° |
| C9 | C8 | C5 | C4 | 0.8° | 0.0° |
| C9 | C8 | C5 | C6 | 179.6° | 179.9° |
| C8 | C9 | N4 | H5 | 2.1° | 0.0° |
| C8 | C9 | N4 | H6 | 117.9° | 180.0° |
| C2 | C3 | C4 | C5 | 175.8° | 179.9° |
| C2 | C3 | C4 | H1 | 4.2° | 0.3° |
| C3 | C4 | C5 | C8 | 2.0° | 0.2° |
| C3 | C4 | C5 | H1 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 178.5° | 179.7° |
| C4 | C3 | C2 | H8 | 2.9° | 0.6° |
| N3 | C8 | C5 | C4 | 178.6° | 179.9° |
| N3 | C8 | C5 | C6 | 1.0° | 0.0° |
| C8 | N3 | C7 | N2 | 176.9° | 180.0° |
| C8 | N3 | C7 | N1 | 0.7° | 0.0° |
| C5 | C8 | N3 | C7 | 1.1° | 0.0° |
| C8 | C5 | C4 | C6 | 179.5° | 179.9° |
| C8 | C5 | C6 | N1 | 0.6° | 0.1° |
| C8 | C5 | C4 | H1 | 178.0° | 180.0° |
| C8 | C5 | C6 | H2 | 179.4° | 180.0° |
| N3 | C7 | N2 | N1 | 177.8° | 180.0° |
| N3 | C7 | N1 | C6 | 0.2° | 0.1° |
| N3 | C7 | N2 | H3 | 0.0° | 180.0° |
| N3 | C7 | N2 | H4 | 120.0° | 0.1° |
| C4 | C5 | C6 | N1 | 179.0° | 180.0° |
| C4 | C5 | C6 | H2 | 1.0° | 0.1° |
| C5 | C6 | N1 | C7 | 0.2° | 0.1° |
| C5 | C6 | N1 | H2 | 180.0° | 179.9° |
| C6 | C5 | C4 | H1 | 1.6° | 0.0° |
| N2 | C7 | N1 | C6 | 177.3° | 179.9° |
| C7 | N2 | H3 | H4 | 120.0° | 179.9° |
| C7 | N1 | C6 | H2 | 179.8° | 180.0° |
| N1 | C7 | N2 | H3 | 177.7° | 0.0° |
| N1 | C7 | N2 | H4 | 62.2° | 179.9° |
| H7 | C | C1 | H9 | 0.4° | 0.0° |
