MU3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C2 | doub | 1.30Å | 1.30Å | Aromatic |
| N2 | N1 | sing | 1.29Å | 1.39Å | Aromatic |
| C2 | N3 | sing | 1.37Å | 1.36Å | Aromatic |
| N1 | C1 | doub | 1.31Å | 1.32Å | Aromatic |
| N3 | C1 | sing | 1.37Å | 1.37Å | Aromatic |
| N3 | C3 | sing | 1.46Å | 1.47Å | |
| C1 | N | sing | 1.39Å | 1.39Å | |
| C4 | C3 | sing | 1.53Å | 1.49Å | |
| C4 | C5 | sing | 1.53Å | 1.49Å | |
| C3 | C5 | sing | 1.53Å | 1.49Å | |
| N | C | sing | 1.35Å | 1.37Å | |
| O | C | doub | 1.21Å | 1.23Å | |
| C | C6 | sing | 1.51Å | 1.53Å | |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C14 | sing | 1.51Å | 1.52Å | |
| C6 | C7 | sing | 1.53Å | 1.55Å | |
| C14 | C9 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | O1 | sing | 1.36Å | 1.38Å | |
| C7 | C8 | sing | 1.53Å | 1.51Å | |
| O1 | C8 | sing | 1.43Å | 1.44Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| N | H14 | sing | 0.97Å | 1.00Å | |
| C2 | H15 | sing | 1.08Å | 1.08Å | |
| C3 | H16 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N2 | N1 | 107.2° | 110.0° |
| N2 | C2 | N3 | 111.1° | 107.3° |
| N2 | C2 | H15 | 124.5° | 126.3° |
| N2 | N1 | C1 | 107.4° | 109.9° |
| C2 | N3 | C1 | 104.8° | 105.7° |
| C2 | N3 | C3 | 127.0° | 127.2° |
| N3 | C2 | H15 | 124.5° | 126.3° |
| N1 | C1 | N3 | 109.5° | 107.1° |
| N1 | C1 | N | 127.7° | 126.5° |
| C1 | N3 | C3 | 128.0° | 127.1° |
| N3 | C1 | N | 122.7° | 126.4° |
| N3 | C3 | C4 | 117.7° | 117.5° |
| N3 | C3 | C5 | 118.4° | 117.5° |
| N3 | C3 | H16 | 116.4° | 115.6° |
| C1 | N | C | 124.9° | 120.0° |
| C1 | N | H14 | 117.6° | 120.0° |
| C3 | C4 | C5 | 59.9° | 60.0° |
| C4 | C3 | C5 | 60.3° | 60.0° |
| C3 | C4 | H1 | 120.0° | 117.5° |
| C3 | C4 | H2 | 120.0° | 117.5° |
| C4 | C3 | H16 | 116.1° | 117.5° |
| C4 | C5 | C3 | 59.8° | 60.0° |
| C5 | C4 | H1 | 120.0° | 117.5° |
| C5 | C4 | H2 | 120.0° | 117.5° |
| C4 | C5 | H3 | 120.0° | 117.5° |
| C4 | C5 | H4 | 120.0° | 117.5° |
| C3 | C5 | H3 | 120.0° | 117.5° |
| C3 | C5 | H4 | 120.0° | 117.5° |
| C5 | C3 | H16 | 116.2° | 117.5° |
| N | C | O | 122.3° | 120.0° |
| N | C | C6 | 115.3° | 120.0° |
| C | N | H14 | 117.6° | 120.0° |
| O | C | C6 | 122.3° | 120.0° |
| C | C6 | C14 | 107.2° | 109.4° |
| C | C6 | C7 | 110.1° | 109.4° |
| C | C6 | H5 | 108.7° | 109.4° |
| C12 | C13 | C14 | 120.8° | 120.4° |
| C13 | C12 | C11 | 120.3° | 120.0° |
| C12 | C13 | H11 | 119.6° | 119.8° |
| C13 | C12 | H12 | 119.9° | 120.0° |
| C13 | C14 | C6 | 121.6° | 118.8° |
| C13 | C14 | C9 | 118.1° | 119.8° |
| C14 | C13 | H11 | 119.6° | 119.8° |
| C12 | C11 | C10 | 120.3° | 119.9° |
| C11 | C12 | H12 | 119.8° | 120.0° |
| C12 | C11 | H13 | 119.9° | 120.1° |
| C14 | C6 | C7 | 113.5° | 109.7° |
| C6 | C14 | C9 | 120.2° | 121.4° |
| C14 | C6 | H5 | 108.9° | 109.5° |
| C6 | C7 | C8 | 111.1° | 108.3° |
| C7 | C6 | H5 | 108.4° | 109.4° |
| C6 | C7 | H6 | 109.0° | 109.7° |
| C6 | C7 | H7 | 109.0° | 109.7° |
| C14 | C9 | C10 | 121.2° | 119.6° |
| C14 | C9 | O1 | 122.9° | 121.8° |
| C11 | C10 | C9 | 119.2° | 120.2° |
| C11 | C10 | H10 | 120.4° | 119.9° |
| C10 | C11 | H13 | 119.8° | 120.0° |
| C10 | C9 | O1 | 115.8° | 118.5° |
| C9 | C10 | H10 | 120.4° | 119.9° |
| C9 | O1 | C8 | 115.1° | 117.8° |
| C7 | C8 | O1 | 112.1° | 108.4° |
| C8 | C7 | H6 | 109.1° | 109.7° |
| C8 | C7 | H7 | 109.1° | 109.7° |
| C7 | C8 | H8 | 108.8° | 109.7° |
| C7 | C8 | H9 | 108.8° | 109.7° |
| O1 | C8 | H8 | 108.8° | 109.7° |
| O1 | C8 | H9 | 108.8° | 109.7° |
| H1 | C4 | H2 | 109.5° | 115.6° |
| H3 | C5 | H4 | 109.5° | 115.5° |
| H6 | C7 | H7 | 109.5° | 109.7° |
| H8 | C8 | H9 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C2 | N3 | H15 | 180.0° | 180.0° |
| C2 | N2 | N1 | C1 | 0.6° | 0.0° |
| N2 | C2 | N3 | C1 | 0.9° | 0.0° |
| N2 | C2 | N3 | C3 | 174.0° | 180.0° |
| N1 | N2 | C2 | N3 | 0.9° | 0.0° |
| N2 | N1 | C1 | N3 | 0.0° | 0.0° |
| N2 | N1 | C1 | N | 176.3° | 180.0° |
| N1 | N2 | C2 | H15 | 179.1° | 180.0° |
| C2 | N3 | C1 | N1 | 0.5° | 0.0° |
| C2 | N3 | C1 | C3 | 174.8° | 180.0° |
| C2 | N3 | C1 | N | 177.1° | 180.0° |
| C2 | N3 | C3 | C4 | 30.2° | 59.9° |
| C2 | N3 | C3 | C5 | 99.6° | 8.6° |
| C2 | N3 | C3 | H16 | 114.5° | 154.4° |
| N1 | C1 | N3 | N | 176.6° | 180.0° |
| N1 | C1 | N3 | C3 | 174.3° | 180.0° |
| N1 | C1 | N | C | 70.9° | 0.0° |
| N1 | C1 | N | H14 | 109.1° | 180.0° |
| C1 | N3 | C3 | C4 | 143.5° | 120.0° |
| C1 | N3 | C3 | C5 | 74.1° | 171.4° |
| N3 | C1 | N | C | 105.1° | 180.0° |
| N3 | C1 | N | H14 | 75.0° | 0.0° |
| C1 | N3 | C2 | H15 | 179.1° | 180.0° |
| C1 | N3 | C3 | H16 | 71.8° | 25.7° |
| C3 | N3 | C1 | N | 2.3° | 0.0° |
| N3 | C3 | C4 | C5 | 108.5° | 107.5° |
| N3 | C3 | C4 | H16 | 144.9° | 145.1° |
| N3 | C3 | C5 | H16 | 146.0° | 145.1° |
| N3 | C3 | C4 | H1 | 0.9° | 145.0° |
| N3 | C3 | C4 | H2 | 142.0° | 0.1° |
| N3 | C3 | C5 | H3 | 1.9° | 0.0° |
| N3 | C3 | C5 | H4 | 143.1° | 145.0° |
| C3 | N3 | C2 | H15 | 6.0° | 0.1° |
| C1 | N | C | H14 | 180.0° | 179.9° |
| C1 | N | C | O | 1.3° | 5.0° |
| C1 | N | C | C6 | 178.5° | 174.9° |
| C3 | C4 | C5 | H1 | 109.4° | 107.5° |
| C3 | C4 | C5 | H2 | 109.4° | 107.5° |
| C4 | C3 | C5 | H16 | 106.5° | 107.5° |
| C3 | C4 | H1 | H2 | 144.8° | 145.6° |
| C3 | C4 | C5 | H3 | 109.4° | 107.5° |
| C3 | C4 | C5 | H4 | 109.4° | 107.5° |
| C5 | C4 | H1 | H2 | 144.8° | 145.7° |
| C4 | C5 | H3 | H4 | 144.8° | 145.7° |
| C3 | C5 | H3 | H4 | 144.9° | 145.7° |
| N | C | O | C6 | 177.0° | 180.0° |
| N | C | C6 | C14 | 129.6° | 95.7° |
| N | C | C6 | C7 | 106.5° | 144.1° |
| N | C | C6 | H5 | 12.1° | 24.2° |
| O | C | C6 | C14 | 53.2° | 84.3° |
| O | C | C6 | C7 | 70.7° | 36.0° |
| O | C | C6 | H5 | 170.7° | 155.8° |
| O | C | N | H14 | 178.8° | 174.9° |
| C | C6 | C14 | C13 | 58.6° | 42.1° |
| C | C6 | C14 | C7 | 121.8° | 120.0° |
| C | C6 | C14 | H5 | 117.4° | 119.9° |
| C | C6 | C7 | H5 | 118.8° | 119.8° |
| C | C6 | C14 | C9 | 117.1° | 137.9° |
| C | C6 | C7 | C8 | 147.3° | 168.2° |
| C | C6 | C7 | H6 | 27.0° | 48.6° |
| C | C6 | C7 | H7 | 92.5° | 72.1° |
| C6 | C | N | H14 | 1.5° | 5.1° |
| C12 | C13 | C14 | H11 | 180.0° | 179.9° |
| C13 | C12 | C11 | H12 | 180.0° | 179.9° |
| C12 | C13 | C14 | C6 | 173.5° | 179.8° |
| C12 | C13 | C14 | C9 | 2.3° | 0.2° |
| C13 | C12 | C11 | C10 | 2.2° | 0.0° |
| C13 | C12 | C11 | H13 | 177.8° | 180.0° |
| C14 | C13 | C12 | C11 | 0.7° | 0.1° |
| C13 | C14 | C6 | C9 | 175.7° | 180.0° |
| C13 | C14 | C6 | C7 | 179.6° | 162.2° |
| C13 | C14 | C9 | C10 | 4.0° | 0.2° |
| C13 | C14 | C9 | O1 | 173.5° | 179.5° |
| C13 | C14 | C6 | H5 | 58.8° | 77.7° |
| C14 | C13 | C12 | H12 | 179.3° | 180.0° |
| C12 | C11 | C10 | H13 | 180.0° | 180.0° |
| C12 | C11 | C10 | C9 | 0.5° | 0.0° |
| C12 | C11 | C10 | H10 | 179.5° | 180.0° |
| C11 | C12 | C13 | H11 | 179.2° | 180.0° |
| C14 | C6 | C7 | H5 | 121.1° | 120.1° |
| C6 | C14 | C9 | C10 | 171.9° | 179.7° |
| C6 | C14 | C9 | O1 | 10.7° | 0.6° |
| C14 | C6 | C7 | C8 | 27.1° | 48.2° |
| C14 | C6 | C7 | H6 | 93.2° | 71.5° |
| C14 | C6 | C7 | H7 | 147.4° | 167.8° |
| C6 | C14 | C13 | H11 | 6.5° | 0.1° |
| C7 | C6 | C14 | C9 | 4.7° | 17.8° |
| C6 | C7 | C8 | H6 | 120.3° | 119.7° |
| C6 | C7 | C8 | H7 | 120.2° | 119.7° |
| C6 | C7 | C8 | O1 | 55.6° | 64.7° |
| C6 | C7 | H6 | H7 | 119.2° | 120.6° |
| C6 | C7 | C8 | H8 | 176.1° | 175.6° |
| C6 | C7 | C8 | H9 | 64.7° | 55.0° |
| C14 | C9 | C10 | C11 | 2.6° | 0.2° |
| C14 | C9 | C10 | O1 | 177.6° | 179.7° |
| C14 | C9 | O1 | C8 | 18.3° | 17.3° |
| C9 | C14 | C6 | H5 | 125.5° | 102.3° |
| C14 | C9 | C10 | H10 | 177.3° | 179.8° |
| C9 | C14 | C13 | H11 | 177.7° | 179.9° |
| C11 | C10 | C9 | H10 | 180.0° | 180.0° |
| C11 | C10 | C9 | O1 | 175.0° | 179.5° |
| C10 | C11 | C12 | H12 | 177.8° | 179.9° |
| C10 | C9 | O1 | C8 | 159.2° | 163.0° |
| C9 | C10 | C11 | H13 | 179.5° | 180.0° |
| C9 | O1 | C8 | C7 | 52.1° | 49.3° |
| C9 | O1 | C8 | H8 | 172.5° | 169.0° |
| C9 | O1 | C8 | H9 | 68.3° | 70.4° |
| O1 | C9 | C10 | H10 | 5.0° | 0.5° |
| C7 | C8 | O1 | H8 | 120.4° | 119.7° |
| C7 | C8 | O1 | H9 | 120.4° | 119.7° |
| C8 | C7 | C6 | H5 | 93.9° | 71.9° |
| C8 | C7 | H6 | H7 | 119.3° | 120.5° |
| C7 | C8 | H8 | H9 | 118.8° | 120.5° |
| O1 | C8 | C7 | H6 | 64.6° | 55.0° |
| O1 | C8 | C7 | H7 | 175.9° | 175.6° |
| O1 | C8 | H8 | H9 | 118.8° | 120.6° |
| H1 | C4 | C5 | H3 | 0.0° | 145.0° |
| H1 | C4 | C5 | H4 | 141.1° | 0.0° |
| H1 | C4 | C3 | H16 | 144.0° | 0.1° |
| H2 | C4 | C5 | H3 | 141.1° | 0.0° |
| H2 | C4 | C5 | H4 | 0.0° | 145.0° |
| H2 | C4 | C3 | H16 | 2.9° | 145.0° |
| H3 | C5 | C3 | H16 | 144.1° | 145.1° |
| H4 | C5 | C3 | H16 | 2.9° | 0.0° |
| H5 | C6 | C7 | H6 | 145.8° | 168.4° |
| H5 | C6 | C7 | H7 | 26.3° | 47.7° |
| H6 | C7 | C8 | H8 | 55.8° | 64.7° |
| H6 | C7 | C8 | H9 | 175.0° | 174.7° |
| H7 | C7 | C8 | H8 | 63.7° | 55.9° |
| H7 | C7 | C8 | H9 | 55.5° | 64.7° |
| H10 | C10 | C11 | H13 | 0.5° | 0.0° |
| H11 | C13 | C12 | H12 | 0.8° | 0.1° |
| H12 | C12 | C11 | H13 | 2.2° | 0.1° |
