CGJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C | C1 | sing | 1.51Å | 1.49Å | |
| C7 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | N2 | sing | 1.40Å | 1.43Å | |
| C10 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | N2 | sing | 1.34Å | 1.38Å | Aromatic |
| C1 | N | doub | 1.31Å | 1.31Å | Aromatic |
| N2 | C2 | sing | 1.36Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.50Å | 1.50Å | |
| N | N1 | sing | 1.29Å | 1.41Å | Aromatic |
| C2 | N1 | doub | 1.30Å | 1.31Å | Aromatic |
| C2 | C3 | sing | 1.50Å | 1.48Å | |
| C4 | O | sing | 1.44Å | 1.43Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å | |
| C3 | O | sing | 1.44Å | 1.41Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C8 | C7 | 120.4° | 120.0° |
| C8 | C9 | C10 | 119.0° | 119.7° |
| C9 | C8 | H5 | 119.8° | 120.0° |
| C8 | C9 | H6 | 120.5° | 120.2° |
| C8 | C7 | C6 | 120.4° | 120.4° |
| C8 | C7 | H4 | 119.8° | 119.8° |
| C7 | C8 | H5 | 119.8° | 120.0° |
| C9 | C10 | N2 | 120.4° | 122.4° |
| C9 | C10 | C5 | 121.2° | 120.4° |
| C10 | C9 | H6 | 120.5° | 120.2° |
| C | C1 | N2 | 124.6° | 126.7° |
| C | C1 | N | 125.9° | 126.7° |
| C1 | C | H7 | 109.5° | 109.5° |
| C1 | C | H8 | 109.5° | 109.4° |
| C1 | C | H9 | 109.5° | 109.4° |
| C7 | C6 | C5 | 120.5° | 119.9° |
| C7 | C6 | H3 | 119.7° | 120.1° |
| C6 | C7 | H4 | 119.8° | 119.8° |
| N2 | C10 | C5 | 118.4° | 117.1° |
| C10 | N2 | C1 | 130.8° | 132.5° |
| C10 | N2 | C2 | 123.8° | 120.6° |
| C10 | C5 | C6 | 118.4° | 119.6° |
| C10 | C5 | C4 | 120.9° | 118.8° |
| C6 | C5 | C4 | 120.6° | 121.6° |
| C5 | C6 | H3 | 119.8° | 120.1° |
| N2 | C1 | N | 109.4° | 106.7° |
| C1 | N2 | C2 | 105.3° | 106.8° |
| C1 | N | N1 | 107.9° | 110.0° |
| N2 | C2 | N1 | 110.3° | 106.8° |
| N2 | C2 | C3 | 120.6° | 123.4° |
| C5 | C4 | O | 116.0° | 113.9° |
| C5 | C4 | H1 | 107.8° | 108.7° |
| C5 | C4 | H2 | 107.8° | 108.5° |
| N | N1 | C2 | 107.0° | 109.7° |
| N1 | C2 | C3 | 129.1° | 129.8° |
| C2 | C3 | H10 | 108.4° | 109.3° |
| C2 | C3 | H11 | 108.3° | 109.3° |
| C2 | C3 | O | 113.9° | 110.2° |
| O | C4 | H1 | 107.8° | 108.6° |
| O | C4 | H2 | 107.8° | 108.6° |
| C4 | O | C3 | 115.0° | 113.0° |
| H1 | C4 | H2 | 109.4° | 108.5° |
| H7 | C | H8 | 109.5° | 109.5° |
| H7 | C | H9 | 109.5° | 109.5° |
| H8 | C | H9 | 109.4° | 109.5° |
| H10 | C3 | H11 | 109.5° | 109.4° |
| H10 | C3 | O | 108.3° | 109.4° |
| H11 | C3 | O | 108.3° | 109.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C8 | C7 | H5 | 180.0° | 180.0° |
| C8 | C9 | C10 | H6 | 180.0° | 180.0° |
| C9 | C8 | C7 | C6 | 1.5° | 1.5° |
| C8 | C9 | C10 | N2 | 175.8° | 175.5° |
| C8 | C9 | C10 | C5 | 1.8° | 1.5° |
| C9 | C8 | C7 | H4 | 178.5° | 178.5° |
| C7 | C8 | C9 | C10 | 0.5° | 0.7° |
| C8 | C7 | C6 | H4 | 180.0° | 180.0° |
| C8 | C7 | C6 | C5 | 0.2° | 0.0° |
| C8 | C7 | C6 | H3 | 179.8° | 180.0° |
| C7 | C8 | C9 | H6 | 179.4° | 179.3° |
| C9 | C10 | N2 | C5 | 177.6° | 177.1° |
| C9 | C10 | C5 | C6 | 3.0° | 3.0° |
| C9 | C10 | N2 | C1 | 46.0° | 47.5° |
| C9 | C10 | N2 | C2 | 138.9° | 132.5° |
| C9 | C10 | C5 | C4 | 174.3° | 176.1° |
| C10 | C9 | C8 | H5 | 179.5° | 179.3° |
| C | C1 | N2 | C10 | 2.3° | 0.1° |
| C | C1 | N2 | N | 177.8° | 180.0° |
| C | C1 | N2 | C2 | 178.1° | 179.9° |
| C | C1 | N | N1 | 177.9° | 180.0° |
| C1 | C | H7 | H8 | 120.0° | 120.0° |
| C1 | C | H7 | H9 | 120.0° | 120.0° |
| C1 | C | H8 | H9 | 120.0° | 119.9° |
| C7 | C6 | C5 | C10 | 2.0° | 2.2° |
| C7 | C6 | C5 | H3 | 180.0° | 180.0° |
| C7 | C6 | C5 | C4 | 175.2° | 176.8° |
| C6 | C7 | C8 | H5 | 178.5° | 178.5° |
| N2 | C10 | C5 | C6 | 174.6° | 174.1° |
| C10 | N2 | C1 | C2 | 175.8° | 180.0° |
| C10 | N2 | C1 | N | 175.5° | 179.8° |
| N2 | C10 | C5 | C4 | 8.2° | 6.8° |
| C10 | N2 | C2 | N1 | 175.8° | 179.8° |
| C10 | N2 | C2 | C3 | 3.4° | 0.3° |
| N2 | C10 | C9 | H6 | 4.2° | 4.5° |
| C10 | C5 | C6 | C4 | 177.3° | 179.1° |
| C5 | C10 | N2 | C1 | 136.4° | 135.4° |
| C5 | C10 | N2 | C2 | 38.7° | 44.5° |
| C10 | C5 | C4 | O | 71.7° | 79.3° |
| C10 | C5 | C4 | H1 | 49.3° | 41.9° |
| C10 | C5 | C4 | H2 | 167.3° | 159.7° |
| C10 | C5 | C6 | H3 | 178.0° | 177.7° |
| C5 | C10 | C9 | H6 | 178.3° | 178.5° |
| C6 | C5 | C4 | O | 111.1° | 101.6° |
| C6 | C5 | C4 | H1 | 127.9° | 137.2° |
| C6 | C5 | C4 | H2 | 9.9° | 19.4° |
| C5 | C6 | C7 | H4 | 179.8° | 180.0° |
| N2 | C1 | N | N1 | 0.2° | 0.1° |
| C1 | N2 | C2 | N1 | 0.4° | 0.1° |
| C1 | N2 | C2 | C3 | 179.5° | 179.7° |
| N2 | C1 | C | H7 | 177.4° | 90.0° |
| N2 | C1 | C | H8 | 62.6° | 150.0° |
| N2 | C1 | C | H9 | 57.4° | 30.1° |
| N | C1 | N2 | C2 | 0.3° | 0.1° |
| C1 | N | N1 | C2 | 0.1° | 0.0° |
| N | C1 | C | H7 | 0.0° | 90.0° |
| N | C1 | C | H8 | 120.0° | 30.0° |
| N | C1 | C | H9 | 120.0° | 150.0° |
| N2 | C2 | N1 | N | 0.3° | 0.1° |
| N2 | C2 | N1 | C3 | 179.1° | 179.9° |
| N2 | C2 | C3 | H10 | 48.1° | 47.6° |
| N2 | C2 | C3 | H11 | 166.7° | 167.3° |
| N2 | C2 | C3 | O | 72.6° | 72.7° |
| C5 | C4 | O | H1 | 121.0° | 121.2° |
| C5 | C4 | O | H2 | 121.0° | 120.9° |
| C5 | C4 | H1 | H2 | 117.0° | 117.8° |
| C4 | C5 | C6 | H3 | 4.7° | 3.2° |
| C5 | C4 | O | C3 | 37.5° | 43.2° |
| N | N1 | C2 | C3 | 179.4° | 179.8° |
| N1 | C2 | C3 | H10 | 133.0° | 132.3° |
| N1 | C2 | C3 | H11 | 14.3° | 12.6° |
| N1 | C2 | C3 | O | 106.4° | 107.5° |
| C2 | C3 | O | C4 | 45.1° | 41.2° |
| C2 | C3 | H10 | H11 | 118.0° | 119.7° |
| C2 | C3 | H10 | O | 124.1° | 120.8° |
| C2 | C3 | H11 | O | 124.1° | 120.7° |
| O | C4 | H1 | H2 | 117.0° | 117.9° |
| C4 | O | C3 | H10 | 75.6° | 79.0° |
| C4 | O | C3 | H11 | 165.7° | 161.3° |
| H1 | C4 | O | C3 | 83.5° | 78.0° |
| H2 | C4 | O | C3 | 158.4° | 164.1° |
| H3 | C6 | C7 | H4 | 0.2° | 0.0° |
| H4 | C7 | C8 | H5 | 1.5° | 1.5° |
| H5 | C8 | C9 | H6 | 0.5° | 0.7° |
| H7 | C | H8 | H9 | 120.0° | 120.1° |
| H10 | C3 | H11 | O | 117.9° | 119.7° |
