MUK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.49Å | |
| C2 | C3 | doub | 1.39Å | 1.38Å | Aromatic |
| C2 | N2 | sing | 1.32Å | 1.33Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.38Å | Aromatic |
| N2 | C5 | doub | 1.33Å | 1.33Å | Aromatic |
| C4 | C12 | sing | 1.51Å | 1.49Å | |
| C4 | N1 | doub | 1.32Å | 1.33Å | Aromatic |
| C5 | N1 | sing | 1.33Å | 1.34Å | Aromatic |
| C5 | N3 | sing | 1.38Å | 1.34Å | |
| N3 | C6 | sing | 1.40Å | 1.41Å | |
| C6 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 123.4° | 120.4° |
| C1 | C2 | N2 | 115.7° | 120.4° |
| C2 | C1 | H5 | 109.5° | 109.4° |
| C2 | C1 | H6 | 109.5° | 109.5° |
| C2 | C1 | H7 | 109.5° | 109.5° |
| C3 | C2 | N2 | 120.9° | 119.3° |
| C2 | C3 | C4 | 118.1° | 118.5° |
| C2 | C3 | H8 | 120.9° | 120.7° |
| C2 | N2 | C5 | 117.7° | 120.7° |
| C3 | C4 | C12 | 122.9° | 120.4° |
| C3 | C4 | N1 | 121.1° | 119.2° |
| C4 | C3 | H8 | 120.9° | 120.7° |
| N2 | C5 | N1 | 124.9° | 121.6° |
| N2 | C5 | N3 | 117.3° | 119.2° |
| C12 | C4 | N1 | 115.9° | 120.4° |
| C4 | C12 | H11 | 109.5° | 109.5° |
| C4 | C12 | H12 | 109.5° | 109.5° |
| C4 | C12 | H13 | 109.5° | 109.4° |
| C4 | N1 | C5 | 117.2° | 120.8° |
| N1 | C5 | N3 | 117.8° | 119.2° |
| C5 | N3 | C6 | 130.2° | 120.0° |
| C5 | N3 | H1 | 114.9° | 120.0° |
| N3 | C6 | C11 | 116.7° | 120.1° |
| N3 | C6 | C7 | 123.8° | 120.0° |
| C6 | N3 | H1 | 114.9° | 120.0° |
| C11 | C6 | C7 | 119.5° | 119.8° |
| C6 | C11 | C10 | 120.4° | 120.0° |
| C6 | C11 | H10 | 119.8° | 120.0° |
| C6 | C7 | C8 | 119.8° | 119.9° |
| C6 | C7 | H2 | 120.1° | 120.0° |
| C11 | C10 | C9 | 119.9° | 120.0° |
| C11 | C10 | H4 | 120.0° | 119.9° |
| C10 | C11 | H10 | 119.8° | 120.0° |
| C7 | C8 | C9 | 120.4° | 120.1° |
| C8 | C7 | H2 | 120.1° | 120.1° |
| C7 | C8 | H3 | 119.8° | 119.9° |
| C10 | C9 | C8 | 120.0° | 120.2° |
| C9 | C10 | H4 | 120.0° | 120.0° |
| C10 | C9 | H9 | 120.0° | 119.9° |
| C9 | C8 | H3 | 119.8° | 119.9° |
| C8 | C9 | H9 | 120.0° | 120.0° |
| H5 | C1 | H6 | 109.5° | 109.5° |
| H5 | C1 | H7 | 109.5° | 109.5° |
| H6 | C1 | H7 | 109.4° | 109.4° |
| H11 | C12 | H12 | 109.4° | 109.5° |
| H11 | C12 | H13 | 109.5° | 109.4° |
| H12 | C12 | H13 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | N2 | 179.0° | 180.0° |
| C1 | C2 | C3 | C4 | 179.0° | 180.0° |
| C1 | C2 | N2 | C5 | 178.0° | 180.0° |
| C2 | C1 | H5 | H6 | 120.0° | 120.0° |
| C2 | C1 | H5 | H7 | 120.0° | 120.0° |
| C2 | C1 | H6 | H7 | 120.0° | 120.0° |
| C1 | C2 | C3 | H8 | 1.0° | 0.0° |
| C2 | C3 | C4 | H8 | 180.0° | 180.0° |
| C3 | C2 | N2 | C5 | 1.0° | 0.0° |
| C2 | C3 | C4 | C12 | 178.8° | 180.0° |
| C2 | C3 | C4 | N1 | 0.9° | 0.0° |
| C3 | C2 | C1 | H5 | 179.0° | 90.0° |
| C3 | C2 | C1 | H6 | 59.0° | 150.0° |
| C3 | C2 | C1 | H7 | 61.0° | 30.0° |
| N2 | C2 | C3 | C4 | 0.0° | 0.0° |
| C2 | N2 | C5 | N1 | 1.3° | 0.0° |
| C2 | N2 | C5 | N3 | 179.2° | 180.0° |
| N2 | C2 | C1 | H5 | 0.0° | 90.0° |
| N2 | C2 | C1 | H6 | 120.0° | 30.0° |
| N2 | C2 | C1 | H7 | 120.0° | 150.0° |
| N2 | C2 | C3 | H8 | 180.0° | 180.0° |
| C3 | C4 | C12 | N1 | 178.0° | 180.0° |
| C3 | C4 | N1 | C5 | 0.7° | 0.0° |
| C3 | C4 | C12 | H11 | 178.0° | 90.1° |
| C3 | C4 | C12 | H12 | 62.0° | 30.0° |
| C3 | C4 | C12 | H13 | 58.0° | 150.0° |
| N2 | C5 | N1 | C4 | 0.4° | 0.0° |
| N2 | C5 | N1 | N3 | 177.9° | 179.9° |
| N2 | C5 | N3 | C6 | 25.6° | 5.6° |
| N2 | C5 | N3 | H1 | 154.4° | 174.4° |
| C12 | C4 | N1 | C5 | 178.7° | 180.0° |
| C12 | C4 | C3 | H8 | 1.2° | 0.0° |
| C4 | C12 | H11 | H12 | 120.0° | 120.1° |
| C4 | C12 | H11 | H13 | 120.0° | 119.9° |
| C4 | C12 | H12 | H13 | 120.0° | 120.0° |
| C4 | N1 | C5 | N3 | 178.3° | 179.9° |
| N1 | C4 | C3 | H8 | 179.1° | 180.0° |
| N1 | C4 | C12 | H11 | 0.0° | 89.9° |
| N1 | C4 | C12 | H12 | 120.0° | 150.0° |
| N1 | C4 | C12 | H13 | 120.0° | 30.0° |
| N1 | C5 | N3 | C6 | 152.4° | 174.5° |
| N1 | C5 | N3 | H1 | 27.6° | 5.5° |
| C5 | N3 | C6 | H1 | 180.0° | 180.0° |
| C5 | N3 | C6 | C11 | 180.0° | 146.5° |
| C5 | N3 | C6 | C7 | 2.6° | 33.7° |
| N3 | C6 | C11 | C7 | 177.5° | 179.8° |
| N3 | C6 | C11 | C10 | 179.6° | 179.7° |
| N3 | C6 | C7 | C8 | 178.9° | 180.0° |
| N3 | C6 | C7 | H2 | 1.1° | 0.1° |
| N3 | C6 | C11 | H10 | 0.4° | 0.1° |
| C6 | C11 | C10 | H10 | 180.0° | 179.7° |
| C11 | C6 | C7 | C8 | 1.6° | 0.2° |
| C6 | C11 | C10 | C9 | 2.1° | 0.6° |
| C11 | C6 | N3 | H1 | 0.1° | 33.5° |
| C11 | C6 | C7 | H2 | 178.4° | 179.7° |
| C6 | C11 | C10 | H4 | 177.9° | 179.7° |
| C7 | C6 | C11 | C10 | 2.0° | 0.5° |
| C6 | C7 | C8 | H2 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 1.2° | 0.0° |
| C7 | C6 | N3 | H1 | 177.5° | 146.3° |
| C6 | C7 | C8 | H3 | 178.8° | 180.0° |
| C7 | C6 | C11 | H10 | 177.9° | 179.7° |
| C11 | C10 | C9 | H4 | 180.0° | 179.7° |
| C11 | C10 | C9 | C8 | 1.7° | 0.3° |
| C11 | C10 | C9 | H9 | 178.3° | 179.7° |
| C7 | C8 | C9 | C10 | 1.2° | 0.0° |
| C7 | C8 | C9 | H3 | 180.0° | 180.0° |
| C7 | C8 | C9 | H9 | 178.8° | 180.0° |
| C10 | C9 | C8 | H9 | 180.0° | 180.0° |
| C10 | C9 | C8 | H3 | 178.8° | 180.0° |
| C9 | C10 | C11 | H10 | 177.9° | 179.7° |
| C9 | C8 | C7 | H2 | 178.8° | 180.0° |
| C8 | C9 | C10 | H4 | 178.3° | 180.0° |
| H2 | C7 | C8 | H3 | 1.2° | 0.1° |
| H3 | C8 | C9 | H9 | 1.2° | 0.0° |
| H4 | C10 | C9 | H9 | 1.7° | 0.0° |
| H4 | C10 | C11 | H10 | 2.1° | 0.0° |
| H5 | C1 | H6 | H7 | 120.0° | 120.0° |
| H11 | C12 | H12 | H13 | 120.0° | 120.0° |
