NYR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | N | sing | 1.40Å | 1.36Å | Aromatic |
| N1 | C2 | sing | 1.35Å | 1.33Å | Aromatic |
| N | C1 | doub | 1.31Å | 1.34Å | Aromatic |
| C2 | C3 | doub | 1.35Å | 1.38Å | Aromatic |
| C1 | C3 | sing | 1.40Å | 1.38Å | Aromatic |
| C1 | C | sing | 1.51Å | 1.50Å | |
| C3 | C4 | sing | 1.51Å | 1.51Å | |
| C4 | C5 | sing | 1.51Å | 1.51Å | |
| O | C5 | doub | 1.21Å | 1.23Å | |
| C5 | N2 | sing | 1.35Å | 1.34Å | |
| CL | C10 | sing | 1.74Å | 1.73Å | |
| N2 | C6 | sing | 1.40Å | 1.40Å | |
| C11 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| N2 | H8 | sing | 0.97Å | 1.00Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C2 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | N1 | C2 | 111.7° | 108.0° |
| N1 | N | C1 | 105.2° | 108.2° |
| N | N1 | H1 | 124.1° | 126.0° |
| N1 | C2 | C3 | 106.9° | 107.7° |
| C2 | N1 | H1 | 124.2° | 126.1° |
| N1 | C2 | H12 | 126.5° | 126.1° |
| N | C1 | C3 | 110.5° | 108.2° |
| N | C1 | C | 121.1° | 125.9° |
| C2 | C3 | C1 | 105.7° | 107.9° |
| C2 | C3 | C4 | 126.8° | 126.0° |
| C3 | C2 | H12 | 126.6° | 126.1° |
| C3 | C1 | C | 128.2° | 125.9° |
| C1 | C3 | C4 | 127.5° | 126.1° |
| C1 | C | H9 | 109.5° | 109.5° |
| C1 | C | H10 | 109.5° | 109.5° |
| C1 | C | H11 | 109.5° | 109.5° |
| C3 | C4 | C5 | 108.2° | 109.5° |
| C3 | C4 | H2 | 109.8° | 109.5° |
| C3 | C4 | H3 | 109.8° | 109.5° |
| C4 | C5 | O | 121.2° | 120.0° |
| C4 | C5 | N2 | 115.1° | 120.0° |
| C5 | C4 | H2 | 109.8° | 109.5° |
| C5 | C4 | H3 | 109.8° | 109.5° |
| O | C5 | N2 | 123.7° | 120.0° |
| C5 | N2 | C6 | 125.4° | 120.0° |
| C5 | N2 | H8 | 117.3° | 120.0° |
| CL | C10 | C11 | 118.7° | 120.0° |
| CL | C10 | C9 | 119.1° | 120.0° |
| N2 | C6 | C11 | 117.9° | 120.1° |
| N2 | C6 | C7 | 121.8° | 120.0° |
| C6 | N2 | H8 | 117.3° | 120.0° |
| C6 | C11 | C10 | 118.6° | 120.0° |
| C11 | C6 | C7 | 120.2° | 119.8° |
| C6 | C11 | H7 | 120.7° | 120.0° |
| C11 | C10 | C9 | 122.2° | 120.0° |
| C10 | C11 | H7 | 120.7° | 120.0° |
| C6 | C7 | C8 | 119.8° | 119.9° |
| C6 | C7 | H4 | 120.1° | 120.0° |
| C10 | C9 | C8 | 118.7° | 120.1° |
| C10 | C9 | H6 | 120.6° | 119.9° |
| C7 | C8 | C9 | 120.4° | 120.1° |
| C8 | C7 | H4 | 120.1° | 120.1° |
| C7 | C8 | H5 | 119.8° | 119.9° |
| C9 | C8 | H5 | 119.8° | 120.0° |
| C8 | C9 | H6 | 120.6° | 120.0° |
| H2 | C4 | H3 | 109.5° | 109.4° |
| H9 | C | H10 | 109.5° | 109.5° |
| H9 | C | H11 | 109.4° | 109.5° |
| H10 | C | H11 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | N1 | C2 | H1 | 180.0° | 179.7° |
| N | N1 | C2 | C3 | 0.2° | 0.0° |
| N1 | N | C1 | C3 | 1.2° | 0.0° |
| N1 | N | C1 | C | 174.7° | 180.0° |
| N | N1 | C2 | H12 | 179.8° | 180.0° |
| C2 | N1 | N | C1 | 0.9° | 0.0° |
| N1 | C2 | C3 | H12 | 180.0° | 180.0° |
| N1 | C2 | C3 | C1 | 0.6° | 0.0° |
| N1 | C2 | C3 | C4 | 178.4° | 180.0° |
| N | C1 | C3 | C2 | 1.2° | 0.0° |
| N | C1 | C3 | C | 175.5° | 179.9° |
| N | C1 | C3 | C4 | 179.0° | 180.0° |
| C1 | N | N1 | H1 | 179.1° | 179.7° |
| N | C1 | C | H9 | 0.0° | 89.9° |
| N | C1 | C | H10 | 120.0° | 30.1° |
| N | C1 | C | H11 | 120.0° | 150.1° |
| C2 | C3 | C1 | C4 | 177.8° | 180.0° |
| C2 | C3 | C1 | C | 174.4° | 179.9° |
| C2 | C3 | C4 | C5 | 72.2° | 95.1° |
| C3 | C2 | N1 | H1 | 179.8° | 179.8° |
| C2 | C3 | C4 | H2 | 168.0° | 144.9° |
| C2 | C3 | C4 | H3 | 47.6° | 25.0° |
| C1 | C3 | C4 | C5 | 105.2° | 85.0° |
| C1 | C3 | C4 | H2 | 14.6° | 35.0° |
| C1 | C3 | C4 | H3 | 135.0° | 155.0° |
| C3 | C1 | C | H9 | 175.1° | 90.0° |
| C3 | C1 | C | H10 | 64.9° | 150.0° |
| C3 | C1 | C | H11 | 55.1° | 30.0° |
| C1 | C3 | C2 | H12 | 179.4° | 180.0° |
| C | C1 | C3 | C4 | 3.4° | 0.0° |
| C1 | C | H9 | H10 | 120.0° | 120.0° |
| C1 | C | H9 | H11 | 120.0° | 120.0° |
| C1 | C | H10 | H11 | 120.0° | 120.0° |
| C3 | C4 | C5 | H2 | 119.8° | 120.0° |
| C3 | C4 | C5 | H3 | 119.8° | 120.0° |
| C3 | C4 | C5 | O | 45.3° | 0.1° |
| C3 | C4 | C5 | N2 | 134.3° | 180.0° |
| C3 | C4 | H2 | H3 | 120.6° | 119.9° |
| C4 | C3 | C2 | H12 | 1.6° | 0.1° |
| C4 | C5 | O | N2 | 179.5° | 179.9° |
| C4 | C5 | N2 | C6 | 178.9° | 175.4° |
| C5 | C4 | H2 | H3 | 120.5° | 120.0° |
| C4 | C5 | N2 | H8 | 1.1° | 4.6° |
| O | C5 | N2 | C6 | 1.6° | 4.7° |
| O | C5 | C4 | H2 | 74.6° | 120.1° |
| O | C5 | C4 | H3 | 165.1° | 120.0° |
| O | C5 | N2 | H8 | 178.4° | 175.4° |
| C5 | N2 | C6 | H8 | 180.0° | 179.9° |
| C5 | N2 | C6 | C11 | 137.5° | 145.1° |
| C5 | N2 | C6 | C7 | 42.1° | 35.1° |
| N2 | C5 | C4 | H2 | 105.9° | 60.0° |
| N2 | C5 | C4 | H3 | 14.5° | 60.0° |
| CL | C10 | C11 | C6 | 175.2° | 179.9° |
| CL | C10 | C11 | C9 | 177.1° | 179.9° |
| CL | C10 | C9 | C8 | 176.5° | 179.9° |
| CL | C10 | C9 | H6 | 3.5° | 0.0° |
| CL | C10 | C11 | H7 | 4.8° | 0.1° |
| N2 | C6 | C11 | C7 | 179.6° | 179.7° |
| N2 | C6 | C11 | C10 | 177.6° | 179.7° |
| N2 | C6 | C7 | C8 | 178.7° | 179.7° |
| N2 | C6 | C7 | H4 | 1.3° | 0.3° |
| N2 | C6 | C11 | H7 | 2.4° | 0.3° |
| C6 | C11 | C10 | H7 | 180.0° | 180.0° |
| C6 | C11 | C10 | C9 | 1.9° | 0.0° |
| C11 | C6 | C7 | C8 | 0.9° | 0.0° |
| C11 | C6 | C7 | H4 | 179.1° | 180.0° |
| C11 | C6 | N2 | H8 | 42.5° | 34.8° |
| C10 | C11 | C6 | C7 | 2.0° | 0.0° |
| C11 | C10 | C9 | C8 | 0.6° | 0.0° |
| C11 | C10 | C9 | H6 | 179.4° | 179.9° |
| C6 | C7 | C8 | H4 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.5° | 0.0° |
| C6 | C7 | C8 | H5 | 179.5° | 179.9° |
| C7 | C6 | C11 | H7 | 178.0° | 180.0° |
| C7 | C6 | N2 | H8 | 137.9° | 144.9° |
| C10 | C9 | C8 | C7 | 0.6° | 0.0° |
| C10 | C9 | C8 | H6 | 180.0° | 179.9° |
| C10 | C9 | C8 | H5 | 179.4° | 179.9° |
| C9 | C10 | C11 | H7 | 178.1° | 180.0° |
| C7 | C8 | C9 | H5 | 180.0° | 179.9° |
| C7 | C8 | C9 | H6 | 179.4° | 179.9° |
| C9 | C8 | C7 | H4 | 179.6° | 180.0° |
| H1 | N1 | C2 | H12 | 0.2° | 0.3° |
| H4 | C7 | C8 | H5 | 0.4° | 0.1° |
| H5 | C8 | C9 | H6 | 0.6° | 0.1° |
| H9 | C | H10 | H11 | 119.9° | 120.0° |
