NRX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | N1 | doub | 1.31Å | 1.32Å | Aromatic |
| C8 | N2 | sing | 1.35Å | 1.37Å | Aromatic |
| N1 | C7 | sing | 1.34Å | 1.39Å | Aromatic |
| N2 | C9 | sing | 1.37Å | 1.40Å | Aromatic |
| N2 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.35Å | 1.35Å | Aromatic |
| C7 | C13 | doub | 1.39Å | 1.36Å | Aromatic |
| C7 | N | sing | 1.40Å | 1.38Å | |
| C13 | C12 | sing | 1.41Å | 1.42Å | Aromatic |
| N | C6 | sing | 1.35Å | 1.36Å | |
| C10 | C11 | sing | 1.41Å | 1.41Å | Aromatic |
| O | C6 | doub | 1.21Å | 1.23Å | |
| C6 | C5 | sing | 1.51Å | 1.52Å | |
| C12 | C11 | doub | 1.36Å | 1.36Å | Aromatic |
| C5 | C4 | sing | 1.51Å | 1.51Å | |
| CL | C | sing | 1.74Å | 1.74Å | |
| C14 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H6 | sing | 1.08Å | 1.08Å | |
| C1 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| N | H9 | sing | 0.97Å | 1.00Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C8 | N2 | 112.6° | 109.5° |
| C8 | N1 | C7 | 103.7° | 109.9° |
| N1 | C8 | H3 | 123.7° | 125.2° |
| C8 | N2 | C9 | 131.6° | 133.2° |
| C8 | N2 | C13 | 107.0° | 107.0° |
| N2 | C8 | H3 | 123.7° | 125.3° |
| N1 | C7 | C13 | 112.3° | 107.3° |
| N1 | C7 | N | 128.1° | 126.4° |
| C9 | N2 | C13 | 121.4° | 119.8° |
| N2 | C9 | C10 | 119.4° | 120.6° |
| N2 | C9 | H12 | 120.3° | 119.8° |
| N2 | C13 | C7 | 104.4° | 106.2° |
| N2 | C13 | C12 | 118.5° | 120.0° |
| C9 | C10 | C11 | 120.4° | 120.6° |
| C9 | C10 | H4 | 119.8° | 119.7° |
| C10 | C9 | H12 | 120.3° | 119.7° |
| C13 | C7 | N | 119.5° | 126.3° |
| C7 | C13 | C12 | 137.0° | 133.8° |
| C7 | N | C6 | 122.3° | 119.9° |
| C7 | N | H9 | 118.9° | 120.0° |
| C13 | C12 | C11 | 119.5° | 119.2° |
| C13 | C12 | H10 | 120.3° | 120.4° |
| N | C6 | O | 122.7° | 120.0° |
| N | C6 | C5 | 114.6° | 119.9° |
| C6 | N | H9 | 118.9° | 120.1° |
| C10 | C11 | C12 | 120.8° | 119.8° |
| C11 | C10 | H4 | 119.8° | 119.7° |
| C10 | C11 | H11 | 119.6° | 120.1° |
| O | C6 | C5 | 122.6° | 120.1° |
| C6 | C5 | C4 | 113.4° | 109.5° |
| C6 | C5 | H1 | 108.5° | 109.5° |
| C6 | C5 | H2 | 108.5° | 109.5° |
| C11 | C12 | H10 | 120.3° | 120.4° |
| C12 | C11 | H11 | 119.6° | 120.1° |
| C5 | C4 | C14 | 119.6° | 120.0° |
| C5 | C4 | C3 | 121.5° | 120.0° |
| C4 | C5 | H1 | 108.4° | 109.5° |
| C4 | C5 | H2 | 108.5° | 109.5° |
| CL | C | C14 | 118.6° | 120.0° |
| CL | C | C1 | 119.5° | 120.0° |
| C4 | C14 | C | 119.9° | 120.0° |
| C14 | C4 | C3 | 118.9° | 120.0° |
| C4 | C14 | H8 | 120.1° | 120.0° |
| C14 | C | C1 | 121.7° | 120.0° |
| C | C14 | H8 | 120.1° | 120.0° |
| C4 | C3 | C2 | 120.7° | 120.0° |
| C4 | C3 | H5 | 119.7° | 120.0° |
| C | C1 | C2 | 118.6° | 120.0° |
| C | C1 | H7 | 120.7° | 120.0° |
| C3 | C2 | C1 | 120.1° | 120.0° |
| C2 | C3 | H5 | 119.6° | 120.0° |
| C3 | C2 | H6 | 119.9° | 120.0° |
| C1 | C2 | H6 | 119.9° | 120.0° |
| C2 | C1 | H7 | 120.7° | 120.0° |
| H1 | C5 | H2 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C8 | N2 | H3 | 180.0° | 180.0° |
| N1 | C8 | N2 | C9 | 177.3° | 180.0° |
| N1 | C8 | N2 | C13 | 0.3° | 0.0° |
| C8 | N1 | C7 | C13 | 0.8° | 0.0° |
| C8 | N1 | C7 | N | 176.2° | 180.0° |
| N2 | C8 | N1 | C7 | 0.3° | 0.0° |
| C8 | N2 | C9 | C13 | 177.3° | 180.0° |
| C8 | N2 | C9 | C10 | 177.2° | 179.9° |
| C8 | N2 | C13 | C7 | 0.7° | 0.0° |
| C8 | N2 | C13 | C12 | 178.6° | 179.9° |
| C8 | N2 | C9 | H12 | 2.8° | 0.0° |
| N1 | C7 | C13 | N2 | 1.0° | 0.0° |
| N1 | C7 | C13 | N | 177.3° | 179.9° |
| N1 | C7 | C13 | C12 | 178.2° | 179.9° |
| N1 | C7 | N | C6 | 102.2° | 0.1° |
| C7 | N1 | C8 | H3 | 179.7° | 179.9° |
| N1 | C7 | N | H9 | 77.8° | 180.0° |
| N2 | C9 | C10 | H12 | 180.0° | 180.0° |
| C9 | N2 | C13 | C7 | 177.1° | 180.0° |
| C9 | N2 | C13 | C12 | 0.7° | 0.1° |
| N2 | C9 | C10 | C11 | 0.5° | 0.1° |
| C9 | N2 | C8 | H3 | 2.7° | 0.0° |
| N2 | C9 | C10 | H4 | 179.5° | 180.0° |
| C13 | N2 | C9 | C10 | 0.1° | 0.1° |
| N2 | C13 | C7 | C12 | 177.2° | 179.9° |
| N2 | C13 | C7 | N | 176.4° | 180.0° |
| N2 | C13 | C12 | C11 | 1.1° | 0.1° |
| C13 | N2 | C8 | H3 | 179.7° | 180.0° |
| N2 | C13 | C12 | H10 | 178.9° | 179.9° |
| C13 | N2 | C9 | H12 | 179.9° | 180.0° |
| C9 | C10 | C11 | H4 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.1° | 0.1° |
| C9 | C10 | C11 | H11 | 179.9° | 179.9° |
| C13 | C7 | N | C6 | 80.9° | 180.0° |
| C7 | C13 | C12 | C11 | 175.8° | 180.0° |
| C13 | C7 | N | H9 | 99.1° | 0.0° |
| C7 | C13 | C12 | H10 | 4.2° | 0.1° |
| N | C7 | C13 | C12 | 0.9° | 0.0° |
| C7 | N | C6 | H9 | 180.0° | 180.0° |
| C7 | N | C6 | O | 10.6° | 0.0° |
| C7 | N | C6 | C5 | 173.0° | 180.0° |
| C13 | C12 | C11 | C10 | 0.8° | 0.1° |
| C13 | C12 | C11 | H10 | 180.0° | 179.9° |
| C13 | C12 | C11 | H11 | 179.2° | 180.0° |
| N | C6 | O | C5 | 176.1° | 180.0° |
| N | C6 | C5 | C4 | 172.1° | 180.0° |
| N | C6 | C5 | H1 | 67.3° | 60.0° |
| N | C6 | C5 | H2 | 51.5° | 60.0° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | H10 | 179.2° | 179.9° |
| C11 | C10 | C9 | H12 | 179.5° | 180.0° |
| O | C6 | C5 | C4 | 4.3° | 0.0° |
| O | C6 | C5 | H1 | 116.3° | 120.0° |
| O | C6 | C5 | H2 | 124.9° | 120.0° |
| O | C6 | N | H9 | 169.5° | 180.0° |
| C6 | C5 | C4 | H1 | 120.6° | 120.0° |
| C6 | C5 | C4 | H2 | 120.6° | 120.0° |
| C6 | C5 | C4 | C14 | 100.6° | 90.3° |
| C6 | C5 | C4 | C3 | 77.2° | 90.0° |
| C6 | C5 | H1 | H2 | 118.2° | 120.0° |
| C5 | C6 | N | H9 | 6.9° | 0.0° |
| C12 | C11 | C10 | H4 | 179.9° | 180.0° |
| C5 | C4 | C14 | C3 | 177.8° | 179.7° |
| C5 | C4 | C14 | C | 176.3° | 179.7° |
| C5 | C4 | C3 | C2 | 175.2° | 180.0° |
| C4 | C5 | H1 | H2 | 118.2° | 120.0° |
| C5 | C4 | C3 | H5 | 4.8° | 0.0° |
| C5 | C4 | C14 | H8 | 3.7° | 0.3° |
| CL | C | C14 | C4 | 173.9° | 180.0° |
| CL | C | C14 | C1 | 175.3° | 179.5° |
| CL | C | C1 | C2 | 171.9° | 179.7° |
| CL | C | C1 | H7 | 8.0° | 0.3° |
| CL | C | C14 | H8 | 6.1° | 0.6° |
| C4 | C14 | C | H8 | 180.0° | 179.4° |
| C4 | C14 | C | C1 | 1.5° | 0.6° |
| C14 | C4 | C3 | C2 | 2.6° | 0.3° |
| C14 | C4 | C5 | H1 | 138.8° | 29.7° |
| C14 | C4 | C5 | H2 | 20.0° | 149.7° |
| C14 | C4 | C3 | H5 | 177.4° | 179.7° |
| C | C14 | C4 | C3 | 1.5° | 0.6° |
| C14 | C | C1 | C2 | 3.4° | 0.2° |
| C14 | C | C1 | H7 | 176.7° | 179.8° |
| C4 | C3 | C2 | H5 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 0.7° | 0.1° |
| C3 | C4 | C5 | H1 | 43.4° | 150.0° |
| C3 | C4 | C5 | H2 | 162.2° | 30.0° |
| C4 | C3 | C2 | H6 | 179.3° | 180.0° |
| C3 | C4 | C14 | H8 | 178.5° | 180.0° |
| C | C1 | C2 | C3 | 2.3° | 0.1° |
| C | C1 | C2 | H7 | 180.0° | 180.0° |
| C | C1 | C2 | H6 | 177.7° | 180.0° |
| C1 | C | C14 | H8 | 178.5° | 180.0° |
| C3 | C2 | C1 | H6 | 180.0° | 179.9° |
| C3 | C2 | C1 | H7 | 177.8° | 179.9° |
| C1 | C2 | C3 | H5 | 179.3° | 180.0° |
| H4 | C10 | C11 | H11 | 0.1° | 0.1° |
| H4 | C10 | C9 | H12 | 0.5° | 0.0° |
| H5 | C3 | C2 | H6 | 0.7° | 0.0° |
| H6 | C2 | C1 | H7 | 2.2° | 0.0° |
| H10 | C12 | C11 | H11 | 0.8° | 0.2° |
