M9U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | N1 | sing | 1.29Å | 1.39Å | Aromatic |
| N2 | C9 | doub | 1.30Å | 1.30Å | Aromatic |
| N1 | C8 | doub | 1.31Å | 1.32Å | Aromatic |
| C9 | N3 | sing | 1.36Å | 1.37Å | Aromatic |
| C8 | N3 | sing | 1.36Å | 1.38Å | Aromatic |
| C8 | N | sing | 1.39Å | 1.36Å | |
| N3 | C10 | sing | 1.46Å | 1.48Å | |
| N | C7 | sing | 1.35Å | 1.36Å | |
| C12 | C10 | sing | 1.53Å | 1.49Å | |
| C12 | C11 | sing | 1.53Å | 1.50Å | |
| C10 | C11 | sing | 1.53Å | 1.49Å | |
| O1 | C7 | doub | 1.21Å | 1.23Å | |
| C7 | C6 | sing | 1.51Å | 1.53Å | |
| C5 | C6 | sing | 1.53Å | 1.54Å | |
| C5 | C4 | sing | 1.53Å | 1.51Å | |
| C6 | C13 | sing | 1.51Å | 1.52Å | |
| C4 | O | sing | 1.43Å | 1.44Å | |
| C13 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | C | sing | 1.38Å | 1.38Å | Aromatic |
| O | C3 | sing | 1.36Å | 1.37Å | |
| C3 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C | CL | sing | 1.74Å | 1.74Å | |
| C | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| 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 | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H7 | sing | 1.08Å | 1.08Å | |
| C1 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H9 | sing | 1.08Å | 1.08Å | |
| N | H10 | sing | 0.97Å | 1.00Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | N2 | C9 | 107.2° | 110.0° |
| N2 | N1 | C8 | 107.7° | 109.8° |
| N2 | C9 | N3 | 111.1° | 107.3° |
| N2 | C9 | H11 | 124.5° | 126.3° |
| N1 | C8 | N3 | 109.2° | 107.1° |
| N1 | C8 | N | 126.3° | 126.4° |
| C9 | N3 | C8 | 104.8° | 105.8° |
| C9 | N3 | C10 | 127.7° | 127.2° |
| N3 | C9 | H11 | 124.4° | 126.4° |
| N3 | C8 | N | 122.8° | 126.5° |
| C8 | N3 | C10 | 127.2° | 127.1° |
| C8 | N | C7 | 134.2° | 120.0° |
| C8 | N | H10 | 112.9° | 120.0° |
| N3 | C10 | C12 | 118.4° | 117.5° |
| N3 | C10 | C11 | 118.7° | 117.5° |
| N3 | C10 | H6 | 116.1° | 115.6° |
| N | C7 | O1 | 122.2° | 120.0° |
| N | C7 | C6 | 114.7° | 120.0° |
| C7 | N | H10 | 112.9° | 120.0° |
| C10 | C12 | C11 | 59.8° | 60.0° |
| C12 | C10 | C11 | 60.3° | 60.0° |
| C12 | C10 | H6 | 115.9° | 117.5° |
| C10 | C12 | H12 | 120.0° | 117.5° |
| C10 | C12 | H13 | 120.0° | 117.5° |
| C12 | C11 | C10 | 59.9° | 60.0° |
| C11 | C12 | H12 | 120.0° | 117.5° |
| C11 | C12 | H13 | 120.0° | 117.5° |
| C12 | C11 | H14 | 120.0° | 117.5° |
| C12 | C11 | H15 | 120.0° | 117.5° |
| C11 | C10 | H6 | 116.0° | 117.5° |
| C10 | C11 | H14 | 120.0° | 117.5° |
| C10 | C11 | H15 | 120.0° | 117.5° |
| O1 | C7 | C6 | 122.3° | 120.0° |
| C7 | C6 | C5 | 111.0° | 109.5° |
| C7 | C6 | C13 | 107.2° | 109.5° |
| C7 | C6 | H5 | 107.8° | 109.4° |
| C6 | C5 | C4 | 110.9° | 108.3° |
| C5 | C6 | C13 | 115.1° | 109.7° |
| C6 | C5 | H3 | 109.1° | 109.6° |
| C6 | C5 | H4 | 109.1° | 109.7° |
| C5 | C6 | H5 | 107.6° | 109.4° |
| C5 | C4 | O | 111.3° | 108.4° |
| C5 | C4 | H1 | 109.0° | 109.7° |
| C5 | C4 | H2 | 109.0° | 109.7° |
| C4 | C5 | H3 | 109.1° | 109.7° |
| C4 | C5 | H4 | 109.1° | 109.7° |
| C6 | C13 | C14 | 122.4° | 118.8° |
| C6 | C13 | C3 | 119.3° | 121.4° |
| C13 | C6 | H5 | 108.0° | 109.4° |
| C4 | O | C3 | 113.6° | 117.9° |
| O | C4 | H1 | 109.0° | 109.7° |
| O | C4 | H2 | 109.0° | 109.7° |
| C14 | C13 | C3 | 118.3° | 119.8° |
| C13 | C14 | C | 119.7° | 120.4° |
| C13 | C14 | H9 | 120.1° | 119.8° |
| C13 | C3 | O | 122.3° | 121.8° |
| C13 | C3 | C2 | 121.4° | 119.7° |
| C14 | C | CL | 119.2° | 120.0° |
| C14 | C | C1 | 121.6° | 120.0° |
| C | C14 | H9 | 120.1° | 119.9° |
| O | C3 | C2 | 116.2° | 118.5° |
| C3 | C2 | C1 | 119.6° | 120.2° |
| C3 | C2 | H7 | 120.2° | 119.9° |
| CL | C | C1 | 119.1° | 120.0° |
| C | C1 | C2 | 119.3° | 119.9° |
| C | C1 | H8 | 120.4° | 120.1° |
| C1 | C2 | H7 | 120.2° | 119.9° |
| C2 | C1 | H8 | 120.4° | 120.0° |
| H1 | C4 | H2 | 109.5° | 109.7° |
| H3 | C5 | H4 | 109.5° | 109.8° |
| H12 | C12 | H13 | 109.5° | 115.6° |
| H14 | C11 | H15 | 109.5° | 115.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | N2 | C9 | N3 | 0.1° | 0.0° |
| N2 | N1 | C8 | N3 | 1.9° | 0.0° |
| N2 | N1 | C8 | N | 163.7° | 180.0° |
| N1 | N2 | C9 | H11 | 179.9° | 180.0° |
| C9 | N2 | N1 | C8 | 1.2° | 0.0° |
| N2 | C9 | N3 | H11 | 180.0° | 180.0° |
| N2 | C9 | N3 | C8 | 1.1° | 0.0° |
| N2 | C9 | N3 | C10 | 173.6° | 179.9° |
| N1 | C8 | N3 | C9 | 1.9° | 0.0° |
| N1 | C8 | N3 | N | 166.3° | 180.0° |
| N1 | C8 | N3 | C10 | 172.8° | 179.9° |
| N1 | C8 | N | C7 | 119.8° | 0.0° |
| N1 | C8 | N | H10 | 60.2° | 180.0° |
| C9 | N3 | C8 | C10 | 174.7° | 179.9° |
| C9 | N3 | C8 | N | 164.4° | 180.0° |
| C9 | N3 | C10 | C12 | 9.1° | 8.5° |
| C9 | N3 | C10 | C11 | 60.6° | 60.0° |
| C9 | N3 | C10 | H6 | 154.0° | 154.3° |
| N3 | C8 | N | C7 | 44.1° | 179.9° |
| C8 | N3 | C10 | C12 | 164.3° | 171.4° |
| C8 | N3 | C10 | C11 | 125.9° | 120.1° |
| C8 | N3 | C10 | H6 | 19.5° | 25.6° |
| N3 | C8 | N | H10 | 136.0° | 0.1° |
| C8 | N3 | C9 | H11 | 178.9° | 180.0° |
| N | C8 | N3 | C10 | 20.9° | 0.1° |
| C8 | N | C7 | H10 | 180.0° | 180.0° |
| C8 | N | C7 | O1 | 20.3° | 5.1° |
| C8 | N | C7 | C6 | 169.5° | 174.9° |
| N3 | C10 | C12 | C11 | 108.6° | 107.4° |
| N3 | C10 | C12 | H6 | 144.9° | 145.1° |
| N3 | C10 | C11 | H6 | 145.5° | 145.0° |
| C10 | N3 | C9 | H11 | 6.4° | 0.1° |
| N3 | C10 | C12 | H12 | 0.8° | 0.1° |
| N3 | C10 | C12 | H13 | 141.9° | 145.1° |
| N3 | C10 | C11 | H14 | 1.3° | 145.0° |
| N3 | C10 | C11 | H15 | 142.4° | 0.0° |
| N | C7 | O1 | C6 | 169.4° | 180.0° |
| N | C7 | C6 | C5 | 97.8° | 144.9° |
| N | C7 | C6 | C13 | 135.8° | 94.9° |
| N | C7 | C6 | H5 | 19.8° | 25.0° |
| C10 | C12 | C11 | H12 | 109.4° | 107.5° |
| C10 | C12 | C11 | H13 | 109.4° | 107.5° |
| C12 | C10 | C11 | H6 | 106.4° | 107.5° |
| C10 | C12 | H12 | H13 | 144.8° | 145.7° |
| C10 | C12 | C11 | H14 | 109.4° | 107.5° |
| C10 | C12 | C11 | H15 | 109.4° | 107.5° |
| C11 | C12 | H12 | H13 | 144.8° | 145.7° |
| C12 | C11 | H14 | H15 | 144.8° | 145.7° |
| C10 | C11 | H14 | H15 | 144.8° | 145.7° |
| O1 | C7 | C6 | C5 | 72.3° | 35.1° |
| O1 | C7 | C6 | C13 | 54.1° | 85.1° |
| O1 | C7 | C6 | H5 | 170.1° | 155.0° |
| O1 | C7 | N | H10 | 159.7° | 174.9° |
| C7 | C6 | C5 | C13 | 121.9° | 120.1° |
| C7 | C6 | C5 | H5 | 117.7° | 119.9° |
| C7 | C6 | C5 | C4 | 99.9° | 168.3° |
| C7 | C6 | C13 | H5 | 115.9° | 119.9° |
| C7 | C6 | C13 | C14 | 48.1° | 42.1° |
| C7 | C6 | C13 | C3 | 129.6° | 137.9° |
| C7 | C6 | C5 | H3 | 139.9° | 48.6° |
| C7 | C6 | C5 | H4 | 20.3° | 72.0° |
| C6 | C7 | N | H10 | 10.5° | 5.1° |
| C6 | C5 | C4 | H3 | 120.2° | 119.6° |
| C6 | C5 | C4 | H4 | 120.2° | 119.7° |
| C5 | C6 | C13 | H5 | 120.2° | 120.0° |
| C6 | C5 | C4 | O | 54.0° | 64.7° |
| C5 | C6 | C13 | C14 | 172.0° | 162.2° |
| C5 | C6 | C13 | C3 | 5.7° | 17.7° |
| C6 | C5 | C4 | H1 | 174.3° | 55.0° |
| C6 | C5 | C4 | H2 | 66.3° | 175.5° |
| C6 | C5 | H3 | H4 | 119.3° | 120.5° |
| C4 | C5 | C6 | C13 | 22.0° | 48.2° |
| C5 | C4 | O | H1 | 120.3° | 119.7° |
| C5 | C4 | O | H2 | 120.3° | 119.7° |
| C5 | C4 | O | C3 | 59.4° | 49.1° |
| C5 | C4 | H1 | H2 | 119.2° | 120.5° |
| C4 | C5 | H3 | H4 | 119.3° | 120.6° |
| C4 | C5 | C6 | H5 | 142.4° | 71.8° |
| C6 | C13 | C14 | C3 | 177.7° | 180.0° |
| C6 | C13 | C14 | C | 177.7° | 179.8° |
| C6 | C13 | C3 | O | 2.5° | 0.3° |
| C6 | C13 | C3 | C2 | 179.6° | 179.8° |
| C13 | C6 | C5 | H3 | 98.2° | 71.5° |
| C13 | C6 | C5 | H4 | 142.3° | 167.9° |
| C6 | C13 | C14 | H9 | 2.4° | 0.1° |
| C4 | O | C3 | C13 | 30.4° | 17.0° |
| C4 | O | C3 | C2 | 146.7° | 163.0° |
| O | C4 | H1 | H2 | 119.2° | 120.6° |
| O | C4 | C5 | H3 | 66.2° | 54.9° |
| O | C4 | C5 | H4 | 174.3° | 175.6° |
| C13 | C14 | C | H9 | 180.0° | 179.9° |
| C14 | C13 | C3 | O | 175.2° | 179.6° |
| C14 | C13 | C3 | C2 | 1.8° | 0.3° |
| C13 | C14 | C | CL | 177.2° | 180.0° |
| C13 | C14 | C | C1 | 1.6° | 0.1° |
| C14 | C13 | C6 | H5 | 67.8° | 77.8° |
| C3 | C13 | C14 | C | 0.0° | 0.2° |
| C13 | C3 | O | C2 | 177.2° | 179.9° |
| C13 | C3 | C2 | C1 | 2.1° | 0.2° |
| C3 | C13 | C6 | H5 | 114.5° | 102.3° |
| C13 | C3 | C2 | H7 | 178.0° | 179.8° |
| C3 | C13 | C14 | H9 | 180.0° | 179.9° |
| C14 | C | CL | C1 | 178.8° | 179.9° |
| C14 | C | C1 | C2 | 1.4° | 0.0° |
| C14 | C | C1 | H8 | 178.6° | 180.0° |
| O | C3 | C2 | C1 | 175.1° | 179.7° |
| C3 | O | C4 | H1 | 179.7° | 70.6° |
| C3 | O | C4 | H2 | 60.9° | 168.8° |
| O | C3 | C2 | H7 | 4.9° | 0.2° |
| C3 | C2 | C1 | C | 0.5° | 0.1° |
| C3 | C2 | C1 | H7 | 180.0° | 179.9° |
| C3 | C2 | C1 | H8 | 179.6° | 179.9° |
| CL | C | C1 | C2 | 177.4° | 180.0° |
| CL | C | C1 | H8 | 2.6° | 0.1° |
| CL | C | C14 | H9 | 2.8° | 0.1° |
| C | C1 | C2 | H8 | 180.0° | 180.0° |
| C | C1 | C2 | H7 | 179.5° | 180.0° |
| C1 | C | C14 | H9 | 178.4° | 180.0° |
| H1 | C4 | C5 | H3 | 54.1° | 174.6° |
| H1 | C4 | C5 | H4 | 65.5° | 64.7° |
| H2 | C4 | C5 | H3 | 173.5° | 64.8° |
| H2 | C4 | C5 | H4 | 54.0° | 55.9° |
| H3 | C5 | C6 | H5 | 22.2° | 168.5° |
| H4 | C5 | C6 | H5 | 97.4° | 47.9° |
| H6 | C10 | C12 | H12 | 144.1° | 145.0° |
| H6 | C10 | C12 | H13 | 3.0° | 0.0° |
| H6 | C10 | C11 | H14 | 144.2° | 0.0° |
| H6 | C10 | C11 | H15 | 3.0° | 145.0° |
| H7 | C2 | C1 | H8 | 0.4° | 0.0° |
| H12 | C12 | C11 | H14 | 0.0° | 145.0° |
| H12 | C12 | C11 | H15 | 141.1° | 0.0° |
| H13 | C12 | C11 | H14 | 141.2° | 0.0° |
| H13 | C12 | C11 | H15 | 0.0° | 145.0° |
