MJR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | N | sing | 1.40Å | 1.37Å | Aromatic |
| N1 | C2 | sing | 1.36Å | 1.33Å | Aromatic |
| N | C1 | doub | 1.31Å | 1.34Å | Aromatic |
| C2 | C3 | doub | 1.36Å | 1.40Å | Aromatic |
| C1 | C3 | sing | 1.40Å | 1.37Å | Aromatic |
| C1 | C | sing | 1.51Å | 1.49Å | |
| C3 | N2 | sing | 1.41Å | 1.41Å | |
| N2 | C4 | sing | 1.35Å | 1.37Å | |
| O | C4 | doub | 1.21Å | 1.23Å | |
| CL | C10 | sing | 1.74Å | 1.74Å | |
| C4 | C5 | sing | 1.51Å | 1.52Å | |
| C11 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.51Å | |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | 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 | 105.2° | 107.9° |
| N1 | N | C1 | 111.8° | 108.4° |
| N | N1 | H1 | 127.4° | 126.0° |
| N1 | C2 | C3 | 110.6° | 107.5° |
| C2 | N1 | H1 | 127.4° | 126.1° |
| N1 | C2 | H12 | 124.7° | 126.2° |
| N | C1 | C3 | 106.4° | 108.3° |
| N | C1 | C | 122.0° | 125.9° |
| C2 | C3 | C1 | 106.0° | 107.9° |
| C2 | C3 | N2 | 125.6° | 126.1° |
| C3 | C2 | H12 | 124.7° | 126.3° |
| C3 | C1 | C | 131.6° | 125.8° |
| C1 | C3 | N2 | 128.3° | 126.1° |
| C1 | C | H9 | 109.5° | 109.4° |
| C1 | C | H10 | 109.5° | 109.5° |
| C1 | C | H11 | 109.5° | 109.5° |
| C3 | N2 | C4 | 122.8° | 120.0° |
| C3 | N2 | H8 | 118.6° | 120.0° |
| N2 | C4 | O | 123.0° | 120.0° |
| N2 | C4 | C5 | 114.7° | 120.0° |
| C4 | N2 | H8 | 118.6° | 120.0° |
| O | C4 | C5 | 122.3° | 120.0° |
| CL | C10 | C11 | 119.0° | 120.0° |
| CL | C10 | C9 | 119.2° | 120.0° |
| C4 | C5 | C6 | 110.2° | 109.5° |
| C4 | C5 | H2 | 109.3° | 109.5° |
| C4 | C5 | H3 | 109.3° | 109.5° |
| C10 | C11 | C6 | 119.6° | 120.0° |
| C11 | C10 | C9 | 121.8° | 120.0° |
| C10 | C11 | H7 | 120.2° | 120.0° |
| C11 | C6 | C5 | 120.2° | 120.0° |
| C11 | C6 | C7 | 118.8° | 120.1° |
| C6 | C11 | H7 | 120.2° | 120.0° |
| C10 | C9 | C8 | 118.6° | 120.0° |
| C10 | C9 | H6 | 120.7° | 120.0° |
| C5 | C6 | C7 | 120.7° | 120.0° |
| C6 | C5 | H2 | 109.3° | 109.5° |
| C6 | C5 | H3 | 109.3° | 109.5° |
| C6 | C7 | C8 | 120.8° | 120.0° |
| C6 | C7 | H4 | 119.6° | 120.0° |
| C9 | C8 | C7 | 120.3° | 120.0° |
| C9 | C8 | H5 | 119.9° | 119.9° |
| C8 | C9 | H6 | 120.7° | 120.0° |
| C8 | C7 | H4 | 119.6° | 120.0° |
| C7 | C8 | H5 | 119.8° | 120.0° |
| H2 | C5 | H3 | 109.5° | 109.5° |
| H9 | C | H10 | 109.5° | 109.4° |
| H9 | C | H11 | 109.5° | 109.5° |
| H10 | C | H11 | 109.5° | 109.5° |
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 | 0.1° | 0.0° |
| N1 | N | C1 | C3 | 0.7° | 0.0° |
| N1 | N | C1 | C | 176.9° | 180.0° |
| N | N1 | C2 | H12 | 179.8° | 180.0° |
| C2 | N1 | N | C1 | 0.4° | 0.0° |
| N1 | C2 | C3 | H12 | 180.0° | 180.0° |
| N1 | C2 | C3 | C1 | 0.6° | 0.0° |
| N1 | C2 | C3 | N2 | 177.3° | 180.0° |
| N | C1 | C3 | C2 | 0.8° | 0.0° |
| N | C1 | C3 | C | 177.3° | 180.0° |
| N | C1 | C3 | N2 | 177.0° | 180.0° |
| C1 | N | N1 | H1 | 179.6° | 179.7° |
| N | C1 | C | H9 | 0.0° | 89.9° |
| N | C1 | C | H10 | 120.0° | 30.0° |
| N | C1 | C | H11 | 120.0° | 150.0° |
| C2 | C3 | C1 | N2 | 177.8° | 180.0° |
| C2 | C3 | C1 | C | 176.5° | 180.0° |
| C2 | C3 | N2 | C4 | 75.8° | 0.0° |
| C3 | C2 | N1 | H1 | 179.9° | 179.7° |
| C2 | C3 | N2 | H8 | 104.2° | 180.0° |
| C1 | C3 | N2 | C4 | 106.8° | 180.0° |
| C1 | C3 | N2 | H8 | 73.2° | 0.0° |
| C3 | C1 | C | H9 | 176.9° | 90.0° |
| C3 | C1 | C | H10 | 63.1° | 150.0° |
| C3 | C1 | C | H11 | 56.9° | 30.0° |
| C1 | C3 | C2 | H12 | 179.4° | 180.0° |
| C | C1 | C3 | N2 | 5.7° | 0.0° |
| C1 | C | H9 | H10 | 120.0° | 119.9° |
| C1 | C | H9 | H11 | 120.0° | 120.0° |
| C1 | C | H10 | H11 | 120.0° | 120.0° |
| C3 | N2 | C4 | H8 | 180.0° | 180.0° |
| C3 | N2 | C4 | O | 4.7° | 0.0° |
| C3 | N2 | C4 | C5 | 174.6° | 179.9° |
| N2 | C3 | C2 | H12 | 2.8° | 0.0° |
| N2 | C4 | O | C5 | 179.3° | 180.0° |
| N2 | C4 | C5 | C6 | 165.1° | 180.0° |
| N2 | C4 | C5 | H2 | 74.8° | 60.0° |
| N2 | C4 | C5 | H3 | 45.0° | 60.0° |
| O | C4 | C5 | C6 | 14.2° | 0.0° |
| O | C4 | C5 | H2 | 105.9° | 120.0° |
| O | C4 | C5 | H3 | 134.3° | 120.0° |
| O | C4 | N2 | H8 | 175.3° | 180.0° |
| CL | C10 | C11 | C9 | 178.0° | 179.7° |
| CL | C10 | C11 | C6 | 178.3° | 179.8° |
| CL | C10 | C9 | C8 | 175.6° | 180.0° |
| CL | C10 | C9 | H6 | 4.4° | 0.3° |
| CL | C10 | C11 | H7 | 1.7° | 0.2° |
| C4 | C5 | C6 | C11 | 73.5° | 90.3° |
| C4 | C5 | C6 | H2 | 120.1° | 120.0° |
| C4 | C5 | C6 | H3 | 120.1° | 120.1° |
| C4 | C5 | C6 | C7 | 99.9° | 90.0° |
| C4 | C5 | H2 | H3 | 119.7° | 120.0° |
| C5 | C4 | N2 | H8 | 5.4° | 0.0° |
| C10 | C11 | C6 | H7 | 180.0° | 179.5° |
| C10 | C11 | C6 | C5 | 170.4° | 179.8° |
| C10 | C11 | C6 | C7 | 3.1° | 0.5° |
| C11 | C10 | C9 | C8 | 2.3° | 0.3° |
| C11 | C10 | C9 | H6 | 177.7° | 180.0° |
| C6 | C11 | C10 | C9 | 0.3° | 0.5° |
| C11 | C6 | C5 | C7 | 173.4° | 179.8° |
| C11 | C6 | C7 | C8 | 3.2° | 0.3° |
| C11 | C6 | C5 | H2 | 166.4° | 149.7° |
| C11 | C6 | C5 | H3 | 46.6° | 29.8° |
| C11 | C6 | C7 | H4 | 176.8° | 179.8° |
| C10 | C9 | C8 | H6 | 180.0° | 179.7° |
| C10 | C9 | C8 | C7 | 2.2° | 0.1° |
| C10 | C9 | C8 | H5 | 177.8° | 180.0° |
| C9 | C10 | C11 | H7 | 179.7° | 180.0° |
| C5 | C6 | C7 | C8 | 170.3° | 180.0° |
| C6 | C5 | H2 | H3 | 119.7° | 120.0° |
| C5 | C6 | C7 | H4 | 9.7° | 0.0° |
| C5 | C6 | C11 | H7 | 9.6° | 0.2° |
| C6 | C7 | C8 | C9 | 0.6° | 0.1° |
| C6 | C7 | C8 | H4 | 180.0° | 179.9° |
| C7 | C6 | C5 | H2 | 20.2° | 30.0° |
| C7 | C6 | C5 | H3 | 140.0° | 150.0° |
| C6 | C7 | C8 | H5 | 179.5° | 180.0° |
| C7 | C6 | C11 | H7 | 176.9° | 180.0° |
| C9 | C8 | C7 | H5 | 180.0° | 180.0° |
| C9 | C8 | C7 | H4 | 179.5° | 180.0° |
| C7 | C8 | C9 | H6 | 177.8° | 179.7° |
| H1 | N1 | C2 | H12 | 0.2° | 0.2° |
| H4 | C7 | C8 | H5 | 0.5° | 0.1° |
| H5 | C8 | C9 | H6 | 2.3° | 0.3° |
| H9 | C | H10 | H11 | 120.0° | 120.0° |
