78B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C7 | sing | 1.47Å | 1.45Å | |
| C5 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.40Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.51Å | 1.49Å | |
| C6 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| O1 | C1 | doub | 1.21Å | 1.20Å | |
| C3 | C1 | sing | 1.48Å | 1.48Å | |
| C3 | C9 | doub | 1.40Å | 1.39Å | Aromatic |
| C1 | O2 | sing | 1.35Å | 1.33Å | |
| C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| O2 | C2 | sing | 1.45Å | 1.45Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | C | sing | 1.53Å | 64.58Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| N1 | H8 | sing | 1.01Å | 1.00Å | |
| N1 | H9 | sing | 1.01Å | 1.00Å | |
| C8 | H11 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å | |
| C | HA | sing | 1.09Å | 0.00Å | |
| C | HB | sing | 1.09Å | 0.00Å | |
| C | HC | sing | 1.09Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C7 | C6 | 112.2° | 109.5° |
| N1 | C7 | H6 | 108.8° | 109.5° |
| N1 | C7 | H7 | 108.8° | 109.5° |
| C7 | N1 | H8 | 109.5° | 111.0° |
| C7 | N1 | H9 | 109.5° | 111.0° |
| C4 | C5 | C6 | 121.1° | 120.1° |
| C5 | C4 | C3 | 120.5° | 119.9° |
| C5 | C4 | H4 | 119.7° | 120.1° |
| C4 | C5 | H5 | 119.5° | 119.9° |
| C5 | C6 | C7 | 120.8° | 119.8° |
| C5 | C6 | C8 | 118.4° | 120.4° |
| C6 | C5 | H5 | 119.5° | 120.0° |
| C4 | C3 | C1 | 119.8° | 120.1° |
| C4 | C3 | C9 | 118.6° | 119.7° |
| C3 | C4 | H4 | 119.7° | 120.1° |
| C7 | C6 | C8 | 120.7° | 119.8° |
| C6 | C7 | H6 | 108.8° | 109.4° |
| C6 | C7 | H7 | 108.8° | 109.5° |
| C6 | C8 | C9 | 121.0° | 120.1° |
| C6 | C8 | H11 | 119.5° | 119.9° |
| O1 | C1 | C3 | 124.2° | 120.0° |
| O1 | C1 | O2 | 123.6° | 120.0° |
| C1 | C3 | C9 | 121.6° | 120.2° |
| C3 | C1 | O2 | 112.2° | 120.0° |
| C3 | C9 | C8 | 120.5° | 119.9° |
| C3 | C9 | H12 | 119.8° | 120.1° |
| C1 | O2 | C2 | 115.6° | 117.0° |
| C9 | C8 | H11 | 119.5° | 119.9° |
| C8 | C9 | H12 | 119.8° | 120.1° |
| O2 | C2 | H1 | 112.6° | 109.5° |
| O2 | C2 | H2 | 112.6° | 109.5° |
| O2 | C2 | C | 96.4° | 109.5° |
| H1 | C2 | H2 | 109.4° | 109.5° |
| H1 | C2 | C | 112.7° | 109.5° |
| H2 | C2 | C | 112.7° | 109.5° |
| C2 | C | HA | 90.0° | 109.5° |
| C2 | C | HB | 90.0° | 109.5° |
| C2 | C | HC | 90.0° | 109.5° |
| H6 | C7 | H7 | 109.5° | 109.5° |
| H8 | N1 | H9 | 109.4° | 111.0° |
| HA | C | HB | 90.0° | 109.5° |
| HA | C | HC | 90.0° | 109.5° |
| HB | C | HC | 90.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C7 | C6 | C5 | 99.5° | 90.0° |
| N1 | C7 | C6 | H6 | 120.4° | 120.0° |
| N1 | C7 | C6 | H7 | 120.4° | 120.0° |
| N1 | C7 | C6 | C8 | 80.5° | 90.0° |
| N1 | C7 | H6 | H7 | 118.7° | 120.1° |
| C7 | N1 | H8 | H9 | 120.0° | 123.9° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C5 | C4 | C3 | H4 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 179.7° | 180.0° |
| C4 | C5 | C6 | C8 | 0.4° | 0.0° |
| C5 | C4 | C3 | C1 | 177.0° | 180.0° |
| C5 | C4 | C3 | C9 | 0.8° | 0.2° |
| C6 | C5 | C4 | C3 | 0.2° | 0.0° |
| C5 | C6 | C7 | C8 | 179.9° | 180.0° |
| C5 | C6 | C8 | C9 | 0.3° | 0.3° |
| C6 | C5 | C4 | H4 | 179.8° | 180.0° |
| C5 | C6 | C7 | H6 | 20.9° | 150.0° |
| C5 | C6 | C7 | H7 | 140.1° | 30.0° |
| C5 | C6 | C8 | H11 | 179.7° | 180.0° |
| C4 | C3 | C1 | O1 | 0.8° | 179.8° |
| C4 | C3 | C1 | C9 | 177.7° | 179.8° |
| C4 | C3 | C1 | O2 | 178.1° | 0.0° |
| C4 | C3 | C9 | C8 | 0.9° | 0.5° |
| C3 | C4 | C5 | H5 | 179.8° | 180.0° |
| C4 | C3 | C9 | H12 | 179.1° | 179.7° |
| C7 | C6 | C8 | C9 | 179.8° | 179.7° |
| C7 | C6 | C5 | H5 | 0.3° | 0.0° |
| C6 | C7 | H6 | H7 | 118.7° | 120.0° |
| C6 | C7 | N1 | H8 | 180.0° | 56.1° |
| C6 | C7 | N1 | H9 | 60.0° | 180.0° |
| C7 | C6 | C8 | H11 | 0.3° | 0.0° |
| C6 | C8 | C9 | C3 | 0.3° | 0.5° |
| C6 | C8 | C9 | H11 | 180.0° | 179.7° |
| C8 | C6 | C5 | H5 | 179.6° | 180.0° |
| C8 | C6 | C7 | H6 | 159.1° | 30.0° |
| C8 | C6 | C7 | H7 | 40.0° | 150.0° |
| C6 | C8 | C9 | H12 | 179.7° | 179.7° |
| O1 | C1 | C3 | O2 | 178.8° | 179.8° |
| O1 | C1 | C3 | C9 | 178.5° | 0.0° |
| O1 | C1 | O2 | C2 | 0.5° | 0.1° |
| C1 | C3 | C9 | C8 | 176.9° | 179.8° |
| C3 | C1 | O2 | C2 | 178.4° | 179.7° |
| C1 | C3 | C4 | H4 | 3.0° | 0.0° |
| C1 | C3 | C9 | H12 | 3.1° | 0.1° |
| C9 | C3 | C1 | O2 | 0.4° | 179.8° |
| C3 | C9 | C8 | H12 | 180.0° | 179.8° |
| C9 | C3 | C4 | H4 | 179.2° | 179.7° |
| C3 | C9 | C8 | H11 | 179.7° | 179.8° |
| C1 | O2 | C2 | H1 | 35.5° | 60.1° |
| C1 | O2 | C2 | H2 | 159.9° | 60.0° |
| C1 | O2 | C2 | C | 82.3° | 180.0° |
| O2 | C2 | H1 | H2 | 126.1° | 120.1° |
| O2 | C2 | H1 | C | 107.7° | 120.0° |
| O2 | C2 | H2 | C | 107.7° | 120.0° |
| O2 | C2 | C | HA | 90.0° | 60.0° |
| O2 | C2 | C | HB | 90.0° | 60.0° |
| O2 | C2 | C | HC | 90.0° | 180.0° |
| H1 | C2 | H2 | C | 126.2° | 120.0° |
| H1 | C2 | C | HA | 90.0° | 180.0° |
| H1 | C2 | C | HB | 90.0° | 60.0° |
| H1 | C2 | C | HC | 90.0° | 60.0° |
| H2 | C2 | C | HA | 90.0° | 60.0° |
| H2 | C2 | C | HB | 90.0° | 180.0° |
| H2 | C2 | C | HC | 90.0° | 60.0° |
| C2 | C | HA | HB | 90.0° | 120.0° |
| C2 | C | HA | HC | 90.0° | 120.0° |
| C2 | C | HB | HC | 90.0° | 120.0° |
| H4 | C4 | C5 | H5 | 0.2° | 0.0° |
| H6 | C7 | N1 | H8 | 59.5° | 63.9° |
| H6 | C7 | N1 | H9 | 60.4° | 60.1° |
| H7 | C7 | N1 | H8 | 59.6° | 176.1° |
| H7 | C7 | N1 | H9 | 179.6° | 60.0° |
| H11 | C8 | C9 | H12 | 0.3° | 0.1° |
| HA | C | HB | HC | 90.0° | 120.0° |
