LRC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C3 | doub | 1.32Å | 1.34Å | Aromatic |
| N | C4 | sing | 1.32Å | 1.34Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C1 | sing | 1.39Å | 1.41Å | Aromatic |
| C5 | N1 | sing | 1.40Å | 1.41Å | |
| C1 | C | sing | 1.51Å | 1.51Å | |
| N1 | C6 | sing | 1.35Å | 1.35Å | |
| O | C6 | doub | 1.21Å | 1.23Å | |
| CL | C11 | sing | 1.74Å | 1.74Å | |
| C6 | C7 | sing | 1.51Å | 1.52Å | |
| C12 | C11 | doub | 1.39Å | 1.38Å | Aromatic |
| C12 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.51Å | 1.51Å | |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | N2 | doub | 1.32Å | 1.34Å | Aromatic |
| C9 | N2 | sing | 1.32Å | 1.34Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.08Å | 1.08Å | |
| C3 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | N | C4 | 117.4° | 121.8° |
| N | C3 | C2 | 123.6° | 121.0° |
| N | C3 | H12 | 118.2° | 119.5° |
| N | C4 | C5 | 123.2° | 120.7° |
| N | C4 | H2 | 118.4° | 119.6° |
| C3 | C2 | C1 | 119.6° | 119.3° |
| C3 | C2 | H11 | 120.2° | 120.4° |
| C2 | C3 | H12 | 118.2° | 119.6° |
| C4 | C5 | C1 | 118.9° | 119.1° |
| C4 | C5 | N1 | 121.6° | 120.5° |
| C5 | C4 | H2 | 118.4° | 119.7° |
| C2 | C1 | C5 | 117.3° | 118.3° |
| C2 | C1 | C | 120.6° | 120.9° |
| C1 | C2 | H11 | 120.2° | 120.4° |
| C1 | C5 | N1 | 119.5° | 120.4° |
| C5 | C1 | C | 122.0° | 120.8° |
| C5 | N1 | C6 | 123.1° | 119.9° |
| C5 | N1 | H1 | 118.4° | 120.0° |
| C1 | C | H8 | 109.5° | 109.5° |
| C1 | C | H9 | 109.5° | 109.4° |
| C1 | C | H10 | 109.5° | 109.5° |
| N1 | C6 | O | 123.4° | 120.0° |
| N1 | C6 | C7 | 114.8° | 120.0° |
| C6 | N1 | H1 | 118.5° | 120.1° |
| O | C6 | C7 | 121.8° | 120.0° |
| CL | C11 | C12 | 119.2° | 120.4° |
| CL | C11 | C10 | 120.8° | 120.4° |
| C6 | C7 | C8 | 111.4° | 109.5° |
| C6 | C7 | H3 | 109.0° | 109.4° |
| C6 | C7 | H4 | 109.0° | 109.5° |
| C11 | C12 | C8 | 119.0° | 118.4° |
| C12 | C11 | C10 | 119.9° | 119.2° |
| C11 | C12 | H7 | 120.5° | 120.8° |
| C12 | C8 | C7 | 121.2° | 120.4° |
| C12 | C8 | C9 | 117.4° | 119.2° |
| C8 | C12 | H7 | 120.5° | 120.8° |
| C11 | C10 | N2 | 121.7° | 120.8° |
| C11 | C10 | H5 | 119.2° | 119.6° |
| C7 | C8 | C9 | 121.4° | 120.4° |
| C8 | C7 | H3 | 109.0° | 109.5° |
| C8 | C7 | H4 | 109.0° | 109.5° |
| C8 | C9 | N2 | 124.3° | 120.8° |
| C8 | C9 | H6 | 117.9° | 119.6° |
| C10 | N2 | C9 | 117.7° | 121.7° |
| N2 | C10 | H5 | 119.2° | 119.6° |
| N2 | C9 | H6 | 117.8° | 119.6° |
| H3 | C7 | H4 | 109.5° | 109.5° |
| H8 | C | H9 | 109.5° | 109.4° |
| H8 | C | H10 | 109.5° | 109.5° |
| H9 | C | H10 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C3 | C2 | H12 | 180.0° | 179.4° |
| C3 | N | C4 | C5 | 1.0° | 0.0° |
| N | C3 | C2 | C1 | 0.5° | 0.8° |
| C3 | N | C4 | H2 | 179.0° | 179.7° |
| N | C3 | C2 | H11 | 179.5° | 179.7° |
| C4 | N | C3 | C2 | 1.2° | 0.5° |
| N | C4 | C5 | H2 | 180.0° | 179.7° |
| N | C4 | C5 | C1 | 0.1° | 0.3° |
| N | C4 | C5 | N1 | 176.8° | 179.8° |
| C4 | N | C3 | H12 | 178.8° | 180.0° |
| C3 | C2 | C1 | H11 | 180.0° | 179.5° |
| C3 | C2 | C1 | C5 | 0.5° | 0.5° |
| C3 | C2 | C1 | C | 177.2° | 179.5° |
| C4 | C5 | C1 | C2 | 0.7° | 0.0° |
| C4 | C5 | C1 | N1 | 176.9° | 180.0° |
| C4 | C5 | C1 | C | 177.0° | 180.0° |
| C4 | C5 | N1 | C6 | 75.6° | 24.8° |
| C4 | C5 | N1 | H1 | 104.3° | 154.9° |
| C2 | C1 | C5 | C | 177.7° | 180.0° |
| C2 | C1 | C5 | N1 | 177.6° | 180.0° |
| C2 | C1 | C | H8 | 91.1° | 90.0° |
| C2 | C1 | C | H9 | 148.8° | 30.0° |
| C2 | C1 | C | H10 | 28.9° | 150.0° |
| C1 | C2 | C3 | H12 | 179.5° | 179.8° |
| C1 | C5 | N1 | C6 | 101.2° | 155.2° |
| C1 | C5 | N1 | H1 | 78.8° | 25.1° |
| C1 | C5 | C4 | H2 | 180.0° | 180.0° |
| C5 | C1 | C | H8 | 91.2° | 90.0° |
| C5 | C1 | C | H9 | 28.8° | 150.0° |
| C5 | C1 | C | H10 | 148.8° | 30.0° |
| C5 | C1 | C2 | H11 | 179.5° | 180.0° |
| N1 | C5 | C1 | C | 0.1° | 0.1° |
| C5 | N1 | C6 | H1 | 180.0° | 179.7° |
| C5 | N1 | C6 | O | 5.5° | 5.7° |
| C5 | N1 | C6 | C7 | 173.3° | 174.3° |
| N1 | C5 | C4 | H2 | 3.2° | 0.0° |
| C1 | C | H8 | H9 | 120.0° | 119.9° |
| C1 | C | H8 | H10 | 120.0° | 120.1° |
| C1 | C | H9 | H10 | 120.0° | 120.0° |
| C | C1 | C2 | H11 | 2.7° | 0.0° |
| N1 | C6 | O | C7 | 178.8° | 179.9° |
| N1 | C6 | C7 | C8 | 155.0° | 180.0° |
| N1 | C6 | C7 | H3 | 84.7° | 60.0° |
| N1 | C6 | C7 | H4 | 34.7° | 60.0° |
| O | C6 | C7 | C8 | 26.1° | 0.0° |
| O | C6 | N1 | H1 | 174.4° | 174.6° |
| O | C6 | C7 | H3 | 94.2° | 120.1° |
| O | C6 | C7 | H4 | 146.4° | 120.0° |
| CL | C11 | C12 | C10 | 175.6° | 180.0° |
| CL | C11 | C12 | C8 | 174.4° | 180.0° |
| CL | C11 | C10 | N2 | 173.1° | 179.7° |
| CL | C11 | C10 | H5 | 6.9° | 0.0° |
| CL | C11 | C12 | H7 | 5.6° | 0.0° |
| C6 | C7 | C8 | C12 | 73.1° | 90.3° |
| C6 | C7 | C8 | H3 | 120.3° | 120.0° |
| C6 | C7 | C8 | H4 | 120.3° | 120.0° |
| C6 | C7 | C8 | C9 | 105.4° | 90.0° |
| C7 | C6 | N1 | H1 | 6.7° | 5.4° |
| C6 | C7 | H3 | H4 | 119.1° | 120.0° |
| C11 | C12 | C8 | H7 | 180.0° | 180.0° |
| C11 | C12 | C8 | C7 | 178.1° | 180.0° |
| C11 | C12 | C8 | C9 | 0.5° | 0.3° |
| C12 | C11 | C10 | N2 | 2.4° | 0.3° |
| C12 | C11 | C10 | H5 | 177.6° | 180.0° |
| C8 | C12 | C11 | C10 | 1.3° | 0.0° |
| C12 | C8 | C7 | C9 | 178.5° | 179.7° |
| C12 | C8 | C9 | N2 | 1.3° | 0.3° |
| C12 | C8 | C7 | H3 | 166.6° | 149.8° |
| C12 | C8 | C7 | H4 | 47.2° | 29.7° |
| C12 | C8 | C9 | H6 | 178.7° | 179.7° |
| C11 | C10 | N2 | H5 | 180.0° | 179.7° |
| C11 | C10 | N2 | C9 | 1.6° | 0.2° |
| C10 | C11 | C12 | H7 | 178.7° | 180.0° |
| C7 | C8 | C9 | N2 | 177.3° | 179.9° |
| C8 | C7 | H3 | H4 | 119.1° | 120.0° |
| C7 | C8 | C9 | H6 | 2.8° | 0.0° |
| C7 | C8 | C12 | H7 | 1.9° | 0.0° |
| C8 | C9 | N2 | C10 | 0.2° | 0.1° |
| C8 | C9 | N2 | H6 | 180.0° | 180.0° |
| C9 | C8 | C7 | H3 | 14.9° | 30.0° |
| C9 | C8 | C7 | H4 | 134.3° | 150.0° |
| C9 | C8 | C12 | H7 | 179.5° | 179.7° |
| C10 | N2 | C9 | H6 | 179.7° | 180.0° |
| C9 | N2 | C10 | H5 | 178.3° | 180.0° |
| H8 | C | H9 | H10 | 120.0° | 120.0° |
| H11 | C2 | C3 | H12 | 0.5° | 0.3° |
