EYJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C6 | doub | 1.36Å | 1.40Å | Aromatic |
| C5 | C4 | sing | 1.41Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| N | C4 | sing | 1.35Å | 1.40Å | Aromatic |
| N | C3 | doub | 1.28Å | 1.30Å | Aromatic |
| C4 | C9 | doub | 1.40Å | 1.40Å | Aromatic |
| O | C | doub | 1.21Å | 1.32Å | |
| C2 | C3 | sing | 1.51Å | 1.50Å | |
| C2 | C1 | sing | 1.53Å | 1.47Å | |
| C3 | S | sing | 1.71Å | 1.75Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | S | sing | 1.76Å | 1.75Å | Aromatic |
| C | C1 | sing | 1.51Å | 1.50Å | |
| C | O1 | sing | 1.34Å | 1.23Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| O1 | H6 | sing | 0.97Å | 0.95Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C7 | H8 | sing | 1.08Å | 1.08Å | |
| C5 | H9 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C5 | C4 | 119.4° | 120.4° |
| C5 | C6 | C7 | 120.5° | 120.7° |
| C5 | C6 | H5 | 119.8° | 119.6° |
| C6 | C5 | H9 | 120.3° | 119.8° |
| C5 | C4 | N | 125.8° | 129.7° |
| C5 | C4 | C9 | 119.3° | 118.5° |
| C4 | C5 | H9 | 120.3° | 119.8° |
| C6 | C7 | C8 | 120.7° | 120.1° |
| C7 | C6 | H5 | 119.7° | 119.7° |
| C6 | C7 | H8 | 119.6° | 119.9° |
| C4 | N | C3 | 110.2° | 117.9° |
| N | C4 | C9 | 115.0° | 111.8° |
| N | C3 | C2 | 123.0° | 124.2° |
| N | C3 | S | 116.7° | 111.6° |
| C4 | C9 | C8 | 121.2° | 120.3° |
| C4 | C9 | S | 109.5° | 108.0° |
| O | C | C1 | 116.2° | 120.0° |
| O | C | O1 | 125.0° | 120.0° |
| C3 | C2 | C1 | 114.2° | 109.4° |
| C2 | C3 | S | 120.0° | 124.2° |
| C3 | C2 | H3 | 108.3° | 109.5° |
| C3 | C2 | H4 | 108.3° | 109.5° |
| C2 | C1 | C | 118.0° | 109.4° |
| C2 | C1 | H1 | 107.3° | 109.4° |
| C2 | C1 | H2 | 107.3° | 109.5° |
| C1 | C2 | H3 | 108.3° | 109.5° |
| C1 | C2 | H4 | 108.3° | 109.4° |
| C3 | S | C9 | 88.7° | 90.8° |
| C7 | C8 | C9 | 119.0° | 119.9° |
| C7 | C8 | H7 | 120.5° | 120.1° |
| C8 | C7 | H8 | 119.6° | 119.9° |
| C8 | C9 | S | 129.3° | 131.8° |
| C9 | C8 | H7 | 120.5° | 120.0° |
| C1 | C | O1 | 118.6° | 119.9° |
| C | C1 | H1 | 107.3° | 109.5° |
| C | C1 | H2 | 107.3° | 109.5° |
| C | O1 | H6 | 109.5° | 117.0° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H3 | C2 | H4 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C5 | C4 | H9 | 180.0° | 179.9° |
| C5 | C6 | C7 | H5 | 180.0° | 179.9° |
| C6 | C5 | C4 | N | 178.8° | 179.9° |
| C6 | C5 | C4 | C9 | 1.2° | 0.0° |
| C5 | C6 | C7 | C8 | 0.0° | 0.1° |
| C5 | C6 | C7 | H8 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.5° | 0.1° |
| C5 | C4 | N | C9 | 180.0° | 180.0° |
| C5 | C4 | N | C3 | 178.9° | 179.6° |
| C5 | C4 | C9 | C8 | 1.5° | 0.0° |
| C5 | C4 | C9 | S | 179.4° | 179.8° |
| C4 | C5 | C6 | H5 | 179.5° | 180.0° |
| C6 | C7 | C8 | H8 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.3° | 0.0° |
| C6 | C7 | C8 | H7 | 179.7° | 180.0° |
| C7 | C6 | C5 | H9 | 179.5° | 179.9° |
| C4 | N | C3 | C2 | 171.8° | 179.8° |
| C4 | N | C3 | S | 1.0° | 0.5° |
| N | C4 | C9 | C8 | 178.5° | 180.0° |
| N | C4 | C9 | S | 0.6° | 0.2° |
| N | C4 | C5 | H9 | 1.2° | 0.0° |
| C3 | N | C4 | C9 | 1.1° | 0.5° |
| N | C3 | C2 | S | 172.7° | 179.7° |
| N | C3 | C2 | C1 | 90.4° | 89.7° |
| N | C3 | S | C9 | 0.6° | 0.2° |
| N | C3 | C2 | H3 | 148.9° | 30.3° |
| N | C3 | C2 | H4 | 30.3° | 150.3° |
| C4 | C9 | S | C3 | 0.0° | 0.0° |
| C4 | C9 | C8 | C7 | 1.0° | 0.0° |
| C4 | C9 | C8 | S | 179.0° | 179.7° |
| C4 | C9 | C8 | H7 | 179.0° | 180.0° |
| C9 | C4 | C5 | H9 | 178.8° | 179.9° |
| O | C | C1 | C2 | 78.0° | 0.1° |
| O | C | C1 | O1 | 175.0° | 179.9° |
| O | C | C1 | H1 | 160.8° | 120.0° |
| O | C | C1 | H2 | 43.2° | 119.9° |
| O | C | O1 | H6 | 0.0° | 0.1° |
| C3 | C2 | C1 | H3 | 120.7° | 120.0° |
| C3 | C2 | C1 | H4 | 120.7° | 119.9° |
| C2 | C3 | S | C9 | 172.5° | 180.0° |
| C3 | C2 | C1 | C | 55.6° | 180.0° |
| C3 | C2 | C1 | H1 | 65.6° | 60.0° |
| C3 | C2 | C1 | H2 | 176.8° | 60.0° |
| C3 | C2 | H3 | H4 | 117.8° | 120.0° |
| C1 | C2 | C3 | S | 96.9° | 90.0° |
| C2 | C1 | C | H1 | 121.2° | 119.9° |
| C2 | C1 | C | H2 | 121.2° | 120.0° |
| C2 | C1 | C | O1 | 107.0° | 180.0° |
| C2 | C1 | H1 | H2 | 116.1° | 120.0° |
| C1 | C2 | H3 | H4 | 117.8° | 120.0° |
| C3 | S | C9 | C8 | 179.0° | 179.8° |
| S | C3 | C2 | H3 | 23.8° | 150.0° |
| S | C3 | C2 | H4 | 142.4° | 29.9° |
| C7 | C8 | C9 | H7 | 180.0° | 180.0° |
| C7 | C8 | C9 | S | 180.0° | 179.7° |
| C8 | C7 | C6 | H5 | 180.0° | 180.0° |
| C9 | C8 | C7 | H8 | 179.7° | 180.0° |
| S | C9 | C8 | H7 | 0.0° | 0.3° |
| C | C1 | H1 | H2 | 116.2° | 120.1° |
| C | C1 | C2 | H3 | 176.3° | 60.0° |
| C | C1 | C2 | H4 | 65.1° | 60.1° |
| C1 | C | O1 | H6 | 174.5° | 180.0° |
| O1 | C | C1 | H1 | 14.1° | 60.1° |
| O1 | C | C1 | H2 | 131.8° | 60.0° |
| H1 | C1 | C2 | H3 | 55.1° | 60.0° |
| H1 | C1 | C2 | H4 | 173.7° | 180.0° |
| H2 | C1 | C2 | H3 | 62.5° | 180.0° |
| H2 | C1 | C2 | H4 | 56.1° | 60.0° |
| H5 | C6 | C7 | H8 | 0.1° | 0.0° |
| H5 | C6 | C5 | H9 | 0.5° | 0.1° |
| H7 | C8 | C7 | H8 | 0.3° | 0.0° |
