RGK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | N | sing | 1.39Å | 1.35Å | |
| C | C1 | doub | 1.39Å | 1.37Å | Aromatic |
| C | C5 | sing | 1.39Å | 1.37Å | Aromatic |
| O | C13 | doub | 1.22Å | 1.25Å | |
| C1 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | C6 | doub | 1.31Å | 1.35Å | |
| N1 | C7 | sing | 1.35Å | 1.35Å | |
| C2 | C3 | doub | 1.40Å | 1.39Å | Aromatic |
| N2 | C6 | sing | 1.37Å | 1.36Å | |
| N2 | C13 | sing | 1.35Å | 1.34Å | |
| C3 | C4 | sing | 1.40Å | 1.41Å | Aromatic |
| C3 | C6 | sing | 1.48Å | 1.48Å | |
| C4 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | C8 | doub | 1.40Å | 1.40Å | Aromatic |
| C7 | C12 | sing | 1.41Å | 1.47Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.36Å | Aromatic |
| C9 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.47Å | 1.49Å | |
| N | HN | sing | 0.97Å | 1.00Å | |
| N | HNA | sing | 0.97Å | 1.00Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C | C1 | 120.4° | 120.0° |
| N | C | C5 | 119.6° | 119.9° |
| C | N | HN | 109.5° | 120.0° |
| C | N | HNA | 109.5° | 120.0° |
| C1 | C | C5 | 119.9° | 120.1° |
| C | C1 | C2 | 120.4° | 120.1° |
| C | C1 | H1 | 119.8° | 119.9° |
| C | C5 | C4 | 120.9° | 120.1° |
| C | C5 | H5 | 119.6° | 120.0° |
| O | C13 | N2 | 119.9° | 121.2° |
| O | C13 | C12 | 121.3° | 121.2° |
| C1 | C2 | C3 | 120.4° | 119.9° |
| C2 | C1 | H1 | 119.8° | 120.0° |
| C1 | C2 | H2 | 119.8° | 120.0° |
| C6 | N1 | C7 | 122.6° | 121.7° |
| N1 | C6 | N2 | 120.9° | 123.0° |
| N1 | C6 | C3 | 116.9° | 118.5° |
| N1 | C7 | C8 | 121.6° | 121.5° |
| N1 | C7 | C12 | 119.2° | 119.2° |
| C2 | C3 | C4 | 119.1° | 119.9° |
| C2 | C3 | C6 | 120.9° | 120.0° |
| C3 | C2 | H2 | 119.8° | 120.1° |
| C6 | N2 | C13 | 122.7° | 120.4° |
| N2 | C6 | C3 | 122.1° | 118.5° |
| C6 | N2 | HN2 | 118.6° | 119.7° |
| N2 | C13 | C12 | 118.7° | 117.5° |
| C13 | N2 | HN2 | 118.6° | 119.9° |
| C4 | C3 | C6 | 119.7° | 120.1° |
| C3 | C4 | C5 | 119.2° | 119.9° |
| C3 | C4 | H4 | 120.4° | 120.0° |
| C5 | C4 | H4 | 120.4° | 120.1° |
| C4 | C5 | H5 | 119.5° | 119.9° |
| C8 | C7 | C12 | 119.2° | 119.2° |
| C7 | C8 | C9 | 118.1° | 119.8° |
| C7 | C8 | H8 | 121.0° | 120.1° |
| C7 | C12 | C11 | 120.4° | 120.0° |
| C7 | C12 | C13 | 115.6° | 118.1° |
| C8 | C9 | C10 | 123.3° | 120.8° |
| C9 | C8 | H8 | 121.0° | 120.2° |
| C8 | C9 | H9 | 118.4° | 119.6° |
| C9 | C10 | C11 | 120.7° | 120.6° |
| C10 | C9 | H9 | 118.3° | 119.6° |
| C9 | C10 | H10 | 119.6° | 119.7° |
| C10 | C11 | C12 | 118.3° | 119.6° |
| C11 | C10 | H10 | 119.7° | 119.7° |
| C10 | C11 | H11 | 120.9° | 120.2° |
| C11 | C12 | C13 | 124.0° | 121.8° |
| C12 | C11 | H11 | 120.9° | 120.2° |
| HN | N | HNA | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C | C1 | C5 | 178.2° | 179.7° |
| N | C | C1 | C2 | 179.8° | 180.0° |
| N | C | C5 | C4 | 179.4° | 179.7° |
| C | N | HN | HNA | 120.0° | 180.0° |
| N | C | C1 | H1 | 0.2° | 0.0° |
| N | C | C5 | H5 | 0.6° | 0.0° |
| C | C1 | C2 | H1 | 180.0° | 180.0° |
| C | C1 | C2 | C3 | 2.8° | 0.0° |
| C1 | C | C5 | C4 | 1.1° | 0.6° |
| C1 | C | N | HN | 180.0° | 0.0° |
| C1 | C | N | HNA | 60.0° | 180.0° |
| C | C1 | C2 | H2 | 177.2° | 180.0° |
| C1 | C | C5 | H5 | 178.9° | 179.7° |
| C5 | C | C1 | C2 | 1.6° | 0.3° |
| C | C5 | C4 | C3 | 1.8° | 0.6° |
| C | C5 | C4 | H5 | 180.0° | 179.7° |
| C5 | C | N | HN | 1.8° | 179.7° |
| C5 | C | N | HNA | 118.2° | 0.3° |
| C5 | C | C1 | H1 | 178.4° | 179.7° |
| C | C5 | C4 | H4 | 178.1° | 179.7° |
| O | C13 | N2 | C6 | 177.8° | 179.9° |
| O | C13 | N2 | C12 | 176.8° | 179.9° |
| O | C13 | C12 | C7 | 178.4° | 179.9° |
| O | C13 | C12 | C11 | 1.2° | 0.1° |
| O | C13 | N2 | HN2 | 2.2° | 0.1° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 3.5° | 0.0° |
| C1 | C2 | C3 | C6 | 177.3° | 180.0° |
| N1 | C6 | C3 | C2 | 14.3° | 0.0° |
| N1 | C6 | N2 | C3 | 175.3° | 180.0° |
| N1 | C6 | N2 | C13 | 3.5° | 0.0° |
| N1 | C6 | C3 | C4 | 159.4° | 180.0° |
| C6 | N1 | C7 | C8 | 179.9° | 180.0° |
| C6 | N1 | C7 | C12 | 0.7° | 0.1° |
| N1 | C6 | N2 | HN2 | 176.5° | 180.0° |
| C7 | N1 | C6 | N2 | 1.0° | 0.0° |
| C7 | N1 | C6 | C3 | 176.5° | 179.9° |
| N1 | C7 | C8 | C12 | 179.4° | 180.0° |
| N1 | C7 | C8 | C9 | 178.0° | 180.0° |
| N1 | C7 | C12 | C11 | 177.8° | 180.0° |
| N1 | C7 | C12 | C13 | 2.6° | 0.0° |
| N1 | C7 | C8 | H8 | 2.0° | 0.0° |
| C2 | C3 | C6 | N2 | 170.3° | 180.0° |
| C2 | C3 | C4 | C6 | 173.8° | 179.9° |
| C2 | C3 | C4 | C5 | 3.0° | 0.3° |
| C3 | C2 | C1 | H1 | 177.2° | 180.0° |
| C2 | C3 | C4 | H4 | 177.0° | 180.0° |
| C6 | N2 | C13 | HN2 | 180.0° | 180.0° |
| N2 | C6 | C3 | C4 | 16.0° | 0.1° |
| C6 | N2 | C13 | C12 | 5.4° | 0.0° |
| C13 | N2 | C6 | C3 | 178.7° | 180.0° |
| N2 | C13 | C12 | C7 | 4.8° | 0.0° |
| N2 | C13 | C12 | C11 | 175.5° | 180.0° |
| C3 | C4 | C5 | H4 | 180.0° | 179.7° |
| C4 | C3 | C2 | H2 | 176.5° | 180.0° |
| C3 | C4 | C5 | H5 | 178.2° | 179.7° |
| C6 | C3 | C4 | C5 | 176.8° | 179.8° |
| C6 | C3 | C2 | H2 | 2.7° | 0.0° |
| C3 | C6 | N2 | HN2 | 1.3° | 0.0° |
| C6 | C3 | C4 | H4 | 3.1° | 0.1° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.2° | 0.0° |
| C8 | C7 | C12 | C11 | 1.6° | 0.0° |
| C8 | C7 | C12 | C13 | 178.0° | 180.0° |
| C7 | C8 | C9 | H9 | 179.8° | 180.0° |
| C12 | C7 | C8 | C9 | 1.4° | 0.0° |
| C7 | C12 | C11 | C10 | 0.2° | 0.0° |
| C7 | C12 | C11 | C13 | 179.6° | 180.0° |
| C12 | C7 | C8 | H8 | 178.6° | 180.0° |
| C7 | C12 | C11 | H11 | 179.8° | 180.0° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 1.6° | 0.0° |
| C8 | C9 | C10 | H10 | 178.4° | 180.0° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 1.4° | 0.0° |
| C10 | C9 | C8 | H8 | 179.8° | 180.0° |
| C9 | C10 | C11 | H11 | 178.6° | 180.0° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 179.4° | 180.0° |
| C11 | C10 | C9 | H9 | 178.3° | 180.0° |
| C12 | C11 | C10 | H10 | 178.7° | 180.0° |
| C12 | C13 | N2 | HN2 | 174.6° | 180.0° |
| C13 | C12 | C11 | H11 | 0.6° | 0.0° |
| H1 | C1 | C2 | H2 | 2.8° | 0.0° |
| H4 | C4 | C5 | H5 | 1.9° | 0.0° |
| H8 | C8 | C9 | H9 | 0.2° | 0.0° |
| H9 | C9 | C10 | H10 | 1.6° | 0.0° |
| H10 | C10 | C11 | H11 | 1.4° | 0.0° |
