RRK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.40Å | Aromatic |
| N2 | C1 | sing | 1.47Å | 1.46Å | |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.50Å | |
| C2 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
| N1 | C8 | sing | 1.47Å | 1.46Å | |
| C1 | C8 | sing | 1.53Å | 1.54Å | |
| C6 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | C9 | sing | 1.51Å | 1.49Å | |
| C9 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| N1 | H13 | sing | 1.01Å | 1.00Å | |
| N1 | H14 | sing | 1.01Å | 1.00Å | |
| N2 | H16 | sing | 1.01Å | 1.00Å | |
| N2 | H17 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C4 | C5 | 120.1° | 120.0° |
| C4 | C3 | C2 | 121.1° | 120.0° |
| C4 | C3 | H2 | 119.5° | 120.0° |
| C3 | C4 | H3 | 120.0° | 120.0° |
| C4 | C5 | C6 | 119.5° | 120.0° |
| C5 | C4 | H3 | 120.0° | 119.9° |
| C4 | C5 | H4 | 120.2° | 120.1° |
| C3 | C2 | C1 | 122.0° | 120.0° |
| C3 | C2 | C7 | 118.2° | 120.0° |
| C2 | C3 | H2 | 119.5° | 120.0° |
| N2 | C1 | C2 | 105.1° | 109.5° |
| N2 | C1 | C8 | 115.6° | 109.4° |
| N2 | C1 | H1 | 108.2° | 109.4° |
| C1 | N2 | H16 | 109.5° | 111.0° |
| C1 | N2 | H17 | 109.5° | 111.0° |
| C5 | C6 | C7 | 120.4° | 120.0° |
| C6 | C5 | H4 | 120.2° | 120.0° |
| C5 | C6 | H5 | 119.8° | 120.0° |
| C1 | C2 | C7 | 119.7° | 120.0° |
| C2 | C1 | C8 | 112.7° | 109.5° |
| C2 | C1 | H1 | 107.7° | 109.5° |
| C2 | C7 | C6 | 120.7° | 120.0° |
| C2 | C7 | H6 | 119.6° | 120.0° |
| N1 | C8 | C1 | 111.3° | 109.5° |
| N1 | C8 | C9 | 112.8° | 109.5° |
| N1 | C8 | H7 | 107.3° | 109.4° |
| C8 | N1 | H13 | 109.5° | 111.0° |
| C8 | N1 | H14 | 109.5° | 111.0° |
| C1 | C8 | C9 | 111.7° | 109.5° |
| C8 | C1 | H1 | 107.2° | 109.4° |
| C1 | C8 | H7 | 106.4° | 109.5° |
| C7 | C6 | H5 | 119.8° | 120.0° |
| C6 | C7 | H6 | 119.6° | 120.0° |
| C8 | C9 | C14 | 121.2° | 120.0° |
| C8 | C9 | C10 | 120.1° | 120.0° |
| C9 | C8 | H7 | 107.0° | 109.5° |
| C14 | C9 | C10 | 118.6° | 120.0° |
| C9 | C14 | C13 | 120.6° | 120.0° |
| C9 | C14 | H12 | 119.7° | 120.0° |
| C9 | C10 | C11 | 120.8° | 120.0° |
| C9 | C10 | H8 | 119.6° | 120.0° |
| C14 | C13 | C12 | 120.2° | 120.0° |
| C14 | C13 | H11 | 119.9° | 120.0° |
| C13 | C14 | H12 | 119.7° | 120.0° |
| C10 | C11 | C12 | 120.1° | 120.1° |
| C11 | C10 | H8 | 119.6° | 120.0° |
| C10 | C11 | H9 | 119.9° | 120.0° |
| C13 | C12 | C11 | 119.7° | 120.0° |
| C13 | C12 | H10 | 120.2° | 120.0° |
| C12 | C13 | H11 | 119.9° | 120.0° |
| C12 | C11 | H9 | 120.0° | 119.9° |
| C11 | C12 | H10 | 120.2° | 120.0° |
| H13 | N1 | H14 | 109.5° | 111.0° |
| H16 | N2 | H17 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C4 | C5 | H3 | 180.0° | 180.0° |
| C4 | C3 | C2 | H2 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.0° | 0.0° |
| C4 | C3 | C2 | C1 | 179.0° | 179.9° |
| C4 | C3 | C2 | C7 | 0.8° | 0.3° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C5 | C4 | C3 | C2 | 0.4° | 0.0° |
| C4 | C5 | C6 | H4 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 0.1° | 0.3° |
| C5 | C4 | C3 | H2 | 179.6° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C3 | C2 | C1 | N2 | 44.3° | 39.7° |
| C3 | C2 | C1 | C7 | 178.2° | 179.8° |
| C3 | C2 | C1 | C8 | 82.5° | 80.3° |
| C3 | C2 | C7 | C6 | 0.9° | 0.5° |
| C3 | C2 | C1 | H1 | 159.5° | 159.7° |
| C2 | C3 | C4 | H3 | 179.6° | 179.9° |
| C3 | C2 | C7 | H6 | 179.1° | 179.7° |
| N2 | C1 | C2 | C8 | 126.8° | 120.0° |
| N2 | C1 | C2 | H1 | 115.2° | 120.0° |
| N2 | C1 | C2 | C7 | 133.9° | 140.0° |
| N2 | C1 | C8 | N1 | 64.4° | 60.0° |
| N2 | C1 | C8 | H1 | 120.8° | 119.9° |
| N2 | C1 | C8 | C9 | 62.7° | 60.0° |
| N2 | C1 | C8 | H7 | 179.1° | 180.0° |
| C1 | N2 | H16 | H17 | 120.0° | 123.9° |
| C5 | C6 | C7 | C2 | 0.5° | 0.5° |
| C5 | C6 | C7 | H5 | 180.0° | 179.7° |
| C6 | C5 | C4 | H3 | 180.0° | 179.9° |
| C5 | C6 | C7 | H6 | 179.5° | 179.7° |
| C2 | C1 | C8 | N1 | 56.6° | 60.0° |
| C2 | C1 | C8 | H1 | 118.3° | 120.1° |
| C1 | C2 | C7 | C6 | 179.1° | 179.7° |
| C2 | C1 | C8 | C9 | 176.4° | 180.0° |
| C1 | C2 | C3 | H2 | 1.0° | 0.0° |
| C1 | C2 | C7 | H6 | 0.9° | 0.1° |
| C2 | C1 | C8 | H7 | 60.0° | 60.0° |
| C2 | C1 | N2 | H16 | 180.0° | 63.9° |
| C2 | C1 | N2 | H17 | 60.0° | 60.0° |
| C7 | C2 | C1 | C8 | 99.3° | 100.0° |
| C2 | C7 | C6 | H6 | 180.0° | 179.8° |
| C7 | C2 | C1 | H1 | 18.7° | 20.1° |
| C7 | C2 | C3 | H2 | 179.2° | 179.8° |
| C2 | C7 | C6 | H5 | 179.5° | 179.8° |
| N1 | C8 | C1 | C9 | 127.1° | 120.0° |
| N1 | C8 | C1 | H7 | 116.6° | 119.9° |
| N1 | C8 | C9 | H7 | 117.8° | 120.0° |
| N1 | C8 | C9 | C14 | 36.6° | 139.9° |
| N1 | C8 | C9 | C10 | 145.0° | 39.7° |
| N1 | C8 | C1 | H1 | 174.9° | 180.0° |
| C8 | N1 | H13 | H14 | 120.0° | 123.9° |
| C1 | C8 | C9 | H7 | 116.0° | 120.0° |
| C1 | C8 | C9 | C14 | 162.8° | 100.1° |
| C1 | C8 | C9 | C10 | 18.8° | 80.3° |
| C1 | C8 | N1 | H13 | 180.0° | 60.0° |
| C1 | C8 | N1 | H14 | 60.0° | 63.9° |
| C8 | C1 | N2 | H16 | 55.1° | 176.0° |
| C8 | C1 | N2 | H17 | 175.1° | 60.1° |
| C7 | C6 | C5 | H4 | 179.9° | 179.8° |
| C8 | C9 | C14 | C10 | 178.4° | 179.6° |
| C8 | C9 | C14 | C13 | 179.4° | 179.8° |
| C8 | C9 | C10 | C11 | 179.5° | 180.0° |
| C9 | C8 | C1 | H1 | 58.1° | 59.9° |
| C8 | C9 | C10 | H8 | 0.5° | 0.1° |
| C8 | C9 | C14 | H12 | 0.6° | 0.1° |
| C9 | C8 | N1 | H13 | 53.5° | 60.0° |
| C9 | C8 | N1 | H14 | 66.5° | 176.1° |
| C9 | C14 | C13 | H12 | 180.0° | 179.7° |
| C14 | C9 | C10 | C11 | 1.1° | 0.4° |
| C9 | C14 | C13 | C12 | 0.4° | 0.6° |
| C14 | C9 | C8 | H7 | 81.1° | 20.0° |
| C14 | C9 | C10 | H8 | 179.0° | 179.7° |
| C9 | C14 | C13 | H11 | 179.5° | 179.7° |
| C10 | C9 | C14 | C13 | 1.0° | 0.6° |
| C9 | C10 | C11 | H8 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 0.6° | 0.1° |
| C10 | C9 | C8 | H7 | 97.2° | 159.7° |
| C9 | C10 | C11 | H9 | 179.4° | 179.9° |
| C10 | C9 | C14 | H12 | 179.0° | 179.7° |
| C14 | C13 | C12 | H11 | 180.0° | 179.7° |
| C14 | C13 | C12 | C11 | 0.0° | 0.3° |
| C14 | C13 | C12 | H10 | 180.0° | 179.8° |
| C10 | C11 | C12 | C13 | 0.1° | 0.0° |
| C10 | C11 | C12 | H9 | 180.0° | 180.0° |
| C10 | C11 | C12 | H10 | 180.0° | 180.0° |
| C13 | C12 | C11 | H10 | 180.0° | 180.0° |
| C13 | C12 | C11 | H9 | 180.0° | 180.0° |
| C12 | C13 | C14 | H12 | 179.6° | 179.8° |
| C12 | C11 | C10 | H8 | 179.4° | 180.0° |
| C11 | C12 | C13 | H11 | 180.0° | 180.0° |
| H1 | C1 | C8 | H7 | 58.3° | 60.1° |
| H1 | C1 | N2 | H16 | 65.2° | 56.1° |
| H1 | C1 | N2 | H17 | 54.9° | 180.0° |
| H2 | C3 | C4 | H3 | 0.4° | 0.0° |
| H3 | C4 | C5 | H4 | 0.1° | 0.0° |
| H4 | C5 | C6 | H5 | 0.0° | 0.1° |
| H5 | C6 | C7 | H6 | 0.5° | 0.0° |
| H7 | C8 | N1 | H13 | 64.0° | 180.0° |
| H7 | C8 | N1 | H14 | 176.0° | 56.0° |
| H8 | C10 | C11 | H9 | 0.6° | 0.0° |
| H9 | C11 | C12 | H10 | 0.0° | 0.0° |
| H10 | C12 | C13 | H11 | 0.0° | 0.0° |
| H11 | C13 | C14 | H12 | 0.4° | 0.1° |
