878
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.41Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.10Å | |
| C2 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | doub | 1.40Å | 1.40Å | Aromatic |
| C3 | N13 | sing | 1.39Å | 1.36Å | |
| C4 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| C4 | C10 | sing | 1.47Å | 1.49Å | |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | I19 | sing | 2.09Å | 2.10Å | |
| C10 | O11 | doub | 1.21Å | 1.19Å | |
| C10 | O12 | sing | 1.35Å | 1.34Å | |
| O12 | H12 | sing | 0.97Å | 0.95Å | |
| N13 | C14 | sing | 1.35Å | 1.35Å | |
| N13 | H13 | sing | 0.97Å | 1.02Å | |
| C14 | O15 | doub | 1.21Å | 1.23Å | |
| C14 | C16 | sing | 1.49Å | 1.58Å | |
| C16 | O17 | doub | 1.21Å | 1.20Å | |
| C16 | O18 | sing | 1.35Å | 1.32Å | |
| O18 | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.6° | 120.4° |
| C2 | C1 | H1 | 119.2° | 119.8° |
| C1 | C2 | C3 | 118.1° | 120.1° |
| C1 | C2 | H2 | 120.8° | 119.9° |
| C6 | C1 | H1 | 120.2° | 119.8° |
| C1 | C6 | C5 | 121.2° | 120.3° |
| C1 | C6 | I19 | 120.4° | 119.8° |
| C3 | C2 | H2 | 121.1° | 120.0° |
| C2 | C3 | C4 | 120.6° | 119.6° |
| C2 | C3 | N13 | 122.4° | 120.2° |
| C4 | C3 | N13 | 116.8° | 120.2° |
| C3 | C4 | C5 | 121.3° | 119.6° |
| C3 | C4 | C10 | 120.2° | 120.2° |
| C3 | N13 | C14 | 130.8° | 120.1° |
| C3 | N13 | H13 | 115.0° | 120.0° |
| C5 | C4 | C10 | 118.4° | 120.2° |
| C4 | C5 | C6 | 117.9° | 119.9° |
| C4 | C5 | H5 | 121.0° | 120.0° |
| C4 | C10 | O11 | 123.6° | 120.0° |
| C4 | C10 | O12 | 115.9° | 120.0° |
| C6 | C5 | H5 | 121.1° | 120.0° |
| C5 | C6 | I19 | 118.4° | 119.9° |
| O11 | C10 | O12 | 120.3° | 120.0° |
| C10 | O12 | H12 | 115.9° | 120.0° |
| C14 | N13 | H13 | 114.2° | 120.0° |
| N13 | C14 | O15 | 123.7° | 120.0° |
| N13 | C14 | C16 | 114.6° | 120.0° |
| O15 | C14 | C16 | 121.6° | 120.0° |
| C14 | C16 | O17 | 124.0° | 120.0° |
| C14 | C16 | O18 | 116.4° | 119.9° |
| O17 | C16 | O18 | 119.3° | 120.0° |
| C16 | O18 | H18 | 116.3° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.9° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 2.3° | 0.2° |
| C1 | C2 | C3 | N13 | 172.8° | 180.0° |
| C2 | C1 | C6 | C5 | 5.1° | 0.1° |
| C2 | C1 | C6 | I19 | 173.7° | 180.0° |
| C6 | C1 | C2 | C3 | 2.4° | 0.1° |
| C6 | C1 | C2 | H2 | 177.6° | 180.0° |
| C1 | C6 | C5 | C4 | 2.8° | 0.1° |
| C1 | C6 | C5 | I19 | 178.8° | 179.8° |
| C1 | C6 | C5 | H5 | 177.3° | 180.0° |
| H1 | C1 | C2 | C3 | 177.6° | 180.0° |
| H1 | C1 | C2 | H2 | 2.4° | 0.1° |
| H1 | C1 | C6 | C5 | 174.9° | 180.0° |
| H1 | C1 | C6 | I19 | 6.3° | 0.1° |
| C2 | C3 | C4 | N13 | 175.4° | 179.8° |
| C2 | C3 | C4 | C5 | 4.7° | 0.4° |
| C2 | C3 | C4 | C10 | 178.1° | 180.0° |
| C2 | C3 | N13 | C14 | 13.0° | 35.8° |
| C2 | C3 | N13 | H13 | 167.0° | 144.1° |
| H2 | C2 | C3 | C4 | 177.7° | 179.7° |
| H2 | C2 | C3 | N13 | 7.2° | 0.1° |
| C3 | C4 | C5 | C10 | 177.2° | 179.6° |
| C3 | C4 | C5 | C6 | 2.1° | 0.3° |
| C3 | C4 | C5 | H5 | 177.9° | 179.7° |
| C3 | C4 | C10 | O11 | 22.5° | 5.9° |
| C3 | C4 | C10 | O12 | 162.7° | 174.2° |
| C4 | C3 | N13 | C14 | 171.7° | 144.4° |
| C4 | C3 | N13 | H13 | 8.3° | 35.7° |
| N13 | C3 | C4 | C5 | 170.7° | 179.8° |
| N13 | C3 | C4 | C10 | 6.5° | 0.1° |
| C3 | N13 | C14 | H13 | 180.0° | 179.9° |
| C3 | N13 | C14 | O15 | 8.1° | 3.0° |
| C3 | N13 | C14 | C16 | 176.0° | 176.9° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | I19 | 176.0° | 179.8° |
| C5 | C4 | C10 | O11 | 154.8° | 173.7° |
| C5 | C4 | C10 | O12 | 20.0° | 6.2° |
| C10 | C4 | C5 | C6 | 179.3° | 180.0° |
| C10 | C4 | C5 | H5 | 0.7° | 0.1° |
| C4 | C10 | O11 | O12 | 174.6° | 179.9° |
| C4 | C10 | O12 | H12 | 180.0° | 180.0° |
| H5 | C5 | C6 | I19 | 3.9° | 0.2° |
| O11 | C10 | O12 | H12 | 5.0° | 0.1° |
| N13 | C14 | O15 | C16 | 175.6° | 179.9° |
| N13 | C14 | C16 | O17 | 39.2° | 0.1° |
| N13 | C14 | C16 | O18 | 147.3° | 180.0° |
| H13 | N13 | C14 | O15 | 171.9° | 177.0° |
| H13 | N13 | C14 | C16 | 4.0° | 3.2° |
| O15 | C14 | C16 | O17 | 136.7° | 179.9° |
| O15 | C14 | C16 | O18 | 36.8° | 0.1° |
| C14 | C16 | O17 | O18 | 173.3° | 180.0° |
| C14 | C16 | O18 | H18 | 180.0° | 180.0° |
| O17 | C16 | O18 | H18 | 6.2° | 0.0° |
