TMC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O16 | C12 | sing | 1.43Å | 1.45Å | |
| O16 | H16 | sing | 0.97Å | 0.95Å | |
| O18 | C10 | sing | 1.43Å | 1.44Å | |
| O18 | H18 | sing | 0.97Å | 0.95Å | |
| O9 | C11 | doub | 1.22Å | 1.24Å | |
| O7 | C6 | doub | 1.22Å | 1.25Å | |
| N8 | C17 | sing | 1.46Å | 1.51Å | |
| N8 | C11 | sing | 1.34Å | 1.38Å | Aromatic |
| N8 | C2 | sing | 1.37Å | 1.39Å | Aromatic |
| N5 | C11 | sing | 1.35Å | 1.39Å | Aromatic |
| N5 | C6 | sing | 1.35Å | 1.40Å | Aromatic |
| N5 | H5 | sing | 0.97Å | 1.02Å | |
| C1 | C10 | sing | 1.54Å | 1.52Å | |
| C1 | C13 | sing | 1.54Å | 1.52Å | |
| C1 | C15 | sing | 1.53Å | 1.50Å | |
| C1 | C12 | sing | 1.53Å | 1.50Å | |
| C10 | C14 | sing | 1.55Å | 1.52Å | |
| C10 | H10 | sing | 1.09Å | 1.11Å | |
| C14 | C17 | sing | 1.55Å | 1.59Å | |
| C14 | H142 | sing | 1.09Å | 1.11Å | |
| C14 | H141 | sing | 1.09Å | 1.12Å | |
| C17 | C13 | sing | 1.54Å | 1.55Å | |
| C17 | H17 | sing | 1.09Å | 1.12Å | |
| C13 | C15 | sing | 1.56Å | 1.52Å | |
| C13 | H13 | sing | 1.09Å | 1.11Å | |
| C15 | H152 | sing | 1.09Å | 1.12Å | |
| C15 | H151 | sing | 1.09Å | 1.12Å | |
| C12 | H122 | sing | 1.09Å | 1.12Å | |
| C12 | H121 | sing | 1.09Å | 1.11Å | |
| C6 | C4 | sing | 1.42Å | 1.45Å | Aromatic |
| C4 | C2 | doub | 1.35Å | 1.35Å | Aromatic |
| C4 | C3 | sing | 1.51Å | 1.53Å | |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | H33 | sing | 1.09Å | 1.12Å | |
| C3 | H32 | sing | 1.09Å | 1.11Å | |
| C3 | H31 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | O16 | H16 | 105.9° | 106.8° |
| O16 | C12 | C1 | 105.9° | 109.5° |
| O16 | C12 | H122 | 113.6° | 109.5° |
| O16 | C12 | H121 | 113.6° | 109.5° |
| C10 | O18 | H18 | 114.0° | 106.8° |
| O18 | C10 | C1 | 114.0° | 110.6° |
| O18 | C10 | C14 | 113.2° | 110.5° |
| O18 | C10 | H10 | 103.4° | 110.5° |
| O9 | C11 | N8 | 126.9° | 119.6° |
| O9 | C11 | N5 | 118.5° | 119.5° |
| O7 | C6 | N5 | 124.7° | 120.3° |
| O7 | C6 | C4 | 121.0° | 120.3° |
| C17 | N8 | C11 | 116.9° | 119.7° |
| C17 | N8 | C2 | 120.8° | 119.7° |
| N8 | C17 | C14 | 102.2° | 110.5° |
| N8 | C17 | C13 | 115.3° | 110.5° |
| N8 | C17 | H17 | 110.6° | 110.4° |
| C11 | N8 | C2 | 121.2° | 120.6° |
| N8 | C11 | N5 | 114.5° | 120.9° |
| N8 | C2 | C4 | 123.5° | 119.7° |
| N8 | C2 | H2 | 119.7° | 120.2° |
| C11 | N5 | C6 | 127.6° | 120.3° |
| C11 | N5 | H5 | 115.8° | 119.9° |
| C6 | N5 | H5 | 116.6° | 119.9° |
| N5 | C6 | C4 | 114.3° | 119.4° |
| C10 | C1 | C13 | 110.0° | 106.7° |
| C10 | C1 | C15 | 118.4° | 118.2° |
| C10 | C1 | C12 | 115.9° | 117.4° |
| C1 | C10 | C14 | 109.4° | 104.2° |
| C1 | C10 | H10 | 107.7° | 110.5° |
| C13 | C1 | C15 | 60.4° | 60.9° |
| C13 | C1 | C12 | 119.7° | 121.3° |
| C1 | C13 | C17 | 105.4° | 106.4° |
| C1 | C13 | C15 | 58.9° | 59.2° |
| C1 | C13 | H13 | 140.0° | 121.5° |
| C15 | C1 | C12 | 120.3° | 119.3° |
| C1 | C15 | C13 | 60.7° | 60.0° |
| C1 | C15 | H152 | 134.6° | 117.5° |
| C1 | C15 | H151 | 134.6° | 117.5° |
| C1 | C12 | H122 | 113.5° | 109.4° |
| C1 | C12 | H121 | 113.5° | 109.5° |
| C14 | C10 | H10 | 108.7° | 110.5° |
| C10 | C14 | C17 | 104.2° | 102.7° |
| C10 | C14 | H142 | 114.2° | 110.8° |
| C10 | C14 | H141 | 114.2° | 110.7° |
| C17 | C14 | H142 | 114.2° | 110.8° |
| C17 | C14 | H141 | 114.2° | 110.7° |
| C14 | C17 | C13 | 109.3° | 104.3° |
| C14 | C17 | H17 | 116.4° | 110.5° |
| H142 | C14 | H141 | 96.3° | 110.8° |
| C13 | C17 | H17 | 103.6° | 110.5° |
| C17 | C13 | C15 | 114.7° | 118.2° |
| C17 | C13 | H13 | 101.2° | 117.9° |
| C15 | C13 | H13 | 132.3° | 119.3° |
| C13 | C15 | H152 | 134.6° | 118.1° |
| C13 | C15 | H151 | 134.6° | 117.1° |
| H152 | C15 | H151 | 71.1° | 115.5° |
| H122 | C12 | H121 | 96.9° | 109.5° |
| C6 | C4 | C2 | 118.8° | 119.1° |
| C6 | C4 | C3 | 119.1° | 120.5° |
| C2 | C4 | C3 | 122.1° | 120.4° |
| C4 | C2 | H2 | 116.8° | 120.1° |
| C4 | C3 | H33 | 119.1° | 109.5° |
| C4 | C3 | H32 | 108.8° | 109.5° |
| C4 | C3 | H31 | 108.7° | 109.5° |
| H33 | C3 | H32 | 108.7° | 109.4° |
| H33 | C3 | H31 | 108.7° | 109.5° |
| H32 | C3 | H31 | 101.3° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O16 | C12 | C1 | C10 | 47.6° | 45.2° |
| O16 | C12 | C1 | C13 | 87.9° | 179.2° |
| O16 | C12 | C1 | C15 | 158.9° | 109.0° |
| O16 | C12 | C1 | H122 | 125.3° | 120.0° |
| O16 | C12 | C1 | H121 | 125.3° | 120.0° |
| O16 | C12 | H122 | H121 | 119.5° | 120.0° |
| H16 | O16 | C12 | C1 | 180.0° | 180.0° |
| H16 | O16 | C12 | H122 | 54.8° | 60.1° |
| H16 | O16 | C12 | H121 | 54.7° | 60.0° |
| O18 | C10 | C1 | C14 | 127.9° | 118.7° |
| O18 | C10 | C1 | H10 | 114.1° | 122.7° |
| O18 | C10 | C1 | C13 | 138.0° | 142.3° |
| O18 | C10 | C1 | C15 | 71.7° | 76.9° |
| O18 | C10 | C1 | C12 | 82.3° | 77.6° |
| O18 | C10 | C14 | H10 | 114.3° | 122.5° |
| O18 | C10 | C14 | C17 | 141.6° | 156.8° |
| O18 | C10 | C14 | H142 | 93.1° | 38.4° |
| O18 | C10 | C14 | H141 | 16.3° | 85.0° |
| H18 | O18 | C10 | C1 | 180.0° | 176.3° |
| H18 | O18 | C10 | C14 | 54.0° | 61.5° |
| H18 | O18 | C10 | H10 | 63.4° | 61.1° |
| O9 | C11 | N8 | C17 | 12.9° | 0.0° |
| O9 | C11 | N8 | N5 | 176.1° | 179.9° |
| O9 | C11 | N8 | C2 | 178.9° | 179.9° |
| O9 | C11 | N5 | C6 | 176.8° | 179.7° |
| O9 | C11 | N5 | H5 | 3.2° | 0.1° |
| O7 | C6 | N5 | C11 | 176.9° | 180.0° |
| O7 | C6 | N5 | C4 | 178.1° | 179.5° |
| O7 | C6 | N5 | H5 | 3.1° | 0.2° |
| O7 | C6 | C4 | C2 | 179.6° | 180.0° |
| O7 | C6 | C4 | C3 | 1.9° | 0.3° |
| C17 | N8 | C11 | C2 | 168.2° | 179.9° |
| C17 | N8 | C11 | N5 | 163.2° | 179.9° |
| N8 | C17 | C13 | C1 | 108.2° | 95.1° |
| N8 | C17 | C14 | C10 | 110.6° | 80.7° |
| N8 | C17 | C14 | C13 | 122.6° | 118.7° |
| N8 | C17 | C14 | H17 | 120.6° | 122.5° |
| N8 | C17 | C14 | H142 | 14.7° | 160.9° |
| N8 | C17 | C14 | H141 | 124.2° | 37.6° |
| N8 | C17 | C13 | H17 | 121.0° | 122.5° |
| N8 | C17 | C13 | C15 | 170.7° | 158.5° |
| N8 | C17 | C13 | H13 | 41.6° | 45.5° |
| C17 | N8 | C2 | C4 | 165.5° | 179.9° |
| C17 | N8 | C2 | H2 | 14.5° | 0.0° |
| N8 | C11 | N5 | C6 | 6.8° | 0.3° |
| N8 | C11 | N5 | H5 | 173.2° | 179.9° |
| C11 | N8 | C17 | C14 | 102.3° | 113.6° |
| C11 | N8 | C17 | C13 | 139.2° | 131.5° |
| C11 | N8 | C17 | H17 | 22.2° | 9.0° |
| C11 | N8 | C2 | C4 | 2.2° | 0.0° |
| C11 | N8 | C2 | H2 | 177.8° | 179.9° |
| C2 | N8 | C11 | N5 | 5.0° | 0.0° |
| C2 | N8 | C17 | C14 | 89.4° | 66.5° |
| C2 | N8 | C17 | C13 | 29.0° | 48.4° |
| C2 | N8 | C17 | H17 | 146.1° | 170.9° |
| N8 | C2 | C4 | C6 | 0.2° | 0.2° |
| N8 | C2 | C4 | H2 | 180.0° | 179.9° |
| N8 | C2 | C4 | C3 | 177.4° | 180.0° |
| C11 | N5 | C6 | H5 | 180.0° | 179.8° |
| C11 | N5 | C6 | C4 | 5.0° | 0.5° |
| N5 | C6 | C4 | C2 | 1.4° | 0.5° |
| N5 | C6 | C4 | C3 | 176.3° | 179.8° |
| H5 | N5 | C6 | C4 | 175.0° | 179.7° |
| C10 | C1 | C13 | C15 | 112.0° | 113.4° |
| C10 | C1 | C13 | C12 | 137.9° | 138.2° |
| C10 | C1 | C15 | C12 | 152.9° | 154.0° |
| C1 | C10 | C14 | H10 | 117.4° | 118.6° |
| C1 | C10 | C14 | C17 | 13.2° | 37.9° |
| C1 | C10 | C14 | H142 | 138.5° | 80.4° |
| C1 | C10 | C14 | H141 | 112.0° | 156.2° |
| C10 | C1 | C13 | C17 | 2.2° | 0.0° |
| C10 | C1 | C13 | H13 | 127.7° | 138.9° |
| C10 | C1 | C15 | H152 | 27.3° | 14.0° |
| C10 | C1 | C15 | H151 | 136.7° | 158.8° |
| C10 | C1 | C12 | H122 | 77.7° | 74.8° |
| C10 | C1 | C12 | H121 | 172.9° | 165.2° |
| C13 | C1 | C15 | C12 | 109.1° | 111.7° |
| C13 | C1 | C10 | C14 | 10.1° | 23.6° |
| C13 | C1 | C10 | H10 | 107.8° | 95.1° |
| C1 | C13 | C17 | C14 | 6.1° | 23.7° |
| C1 | C13 | C17 | C15 | 62.5° | 63.4° |
| C1 | C13 | C17 | H13 | 149.8° | 140.6° |
| C1 | C13 | C17 | H17 | 130.8° | 142.4° |
| C1 | C13 | C15 | H13 | 131.4° | 111.3° |
| C13 | C1 | C15 | H152 | 125.3° | 108.2° |
| C13 | C1 | C15 | H151 | 125.3° | 107.0° |
| C13 | C1 | C12 | H122 | 146.8° | 59.2° |
| C13 | C1 | C12 | H121 | 37.4° | 60.8° |
| C15 | C1 | C10 | C14 | 56.2° | 41.8° |
| C15 | C1 | C10 | H10 | 174.1° | 160.5° |
| C1 | C15 | H152 | H151 | 134.8° | 145.5° |
| C15 | C1 | C12 | H122 | 75.8° | 131.0° |
| C15 | C1 | C12 | H121 | 33.6° | 11.0° |
| C12 | C1 | C10 | C14 | 149.8° | 163.6° |
| C12 | C1 | C10 | H10 | 31.8° | 45.0° |
| C12 | C1 | C13 | C17 | 140.1° | 138.1° |
| C12 | C1 | C13 | H13 | 10.2° | 0.8° |
| C12 | C1 | C15 | H152 | 125.6° | 140.1° |
| C12 | C1 | C15 | H151 | 16.1° | 4.7° |
| C1 | C12 | H122 | H121 | 119.4° | 120.0° |
| C10 | C14 | C17 | H142 | 125.3° | 118.3° |
| C10 | C14 | C17 | H141 | 125.2° | 118.3° |
| C10 | C14 | H142 | H141 | 120.1° | 123.3° |
| C10 | C14 | C17 | C13 | 12.0° | 38.0° |
| C10 | C14 | C17 | H17 | 128.8° | 156.8° |
| H10 | C10 | C14 | C17 | 104.1° | 80.7° |
| H10 | C10 | C14 | H142 | 21.2° | 161.0° |
| H10 | C10 | C14 | H141 | 130.6° | 37.6° |
| C17 | C14 | H142 | H141 | 120.1° | 123.3° |
| C14 | C17 | C13 | H17 | 124.6° | 118.8° |
| C14 | C17 | C13 | C15 | 56.3° | 39.7° |
| C14 | C17 | C13 | H13 | 156.0° | 164.3° |
| H142 | C14 | C17 | C13 | 137.3° | 80.3° |
| H142 | C14 | C17 | H17 | 105.9° | 38.5° |
| H141 | C14 | C17 | C13 | 113.2° | 156.3° |
| H141 | C14 | C17 | H17 | 3.6° | 84.9° |
| C17 | C13 | C15 | H13 | 134.9° | 155.7° |
| C17 | C13 | C15 | H152 | 31.6° | 14.1° |
| C17 | C13 | C15 | H151 | 141.0° | 159.3° |
| H17 | C17 | C13 | C15 | 68.3° | 79.1° |
| H17 | C17 | C13 | H13 | 79.4° | 76.9° |
| C13 | C15 | H152 | H151 | 134.8° | 145.7° |
| H13 | C13 | C15 | H152 | 103.4° | 141.5° |
| H13 | C13 | C15 | H151 | 6.1° | 3.7° |
| C6 | C4 | C2 | C3 | 177.6° | 179.7° |
| C6 | C4 | C2 | H2 | 179.8° | 179.7° |
| C6 | C4 | C3 | H33 | 180.0° | 0.3° |
| C6 | C4 | C3 | H32 | 54.8° | 119.7° |
| C6 | C4 | C3 | H31 | 54.8° | 120.3° |
| C2 | C4 | C3 | H33 | 2.4° | 180.0° |
| C2 | C4 | C3 | H32 | 127.6° | 60.0° |
| C2 | C4 | C3 | H31 | 122.8° | 60.0° |
| C3 | C4 | C2 | H2 | 2.6° | 0.0° |
| C4 | C3 | H33 | H32 | 125.2° | 120.1° |
| C4 | C3 | H33 | H31 | 125.2° | 120.0° |
| C4 | C3 | H32 | H31 | 114.4° | 120.0° |
| H33 | C3 | H32 | H31 | 114.5° | 120.0° |
