TY0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | H | sing | 1.01Å | 1.00Å | |
| O2 | C6 | sing | 1.36Å | 1.43Å | |
| O3 | C4 | sing | 1.43Å | 1.38Å | |
| O3 | H1 | sing | 0.97Å | 0.95Å | |
| C1 | C5 | sing | 1.51Å | 1.48Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | N | sing | 1.47Å | 1.44Å | |
| C2 | C1 | sing | 1.53Å | 1.54Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C | O | doub | 1.21Å | 1.23Å | |
| C | C2 | sing | 1.51Å | 1.51Å | |
| C4 | C | sing | 1.51Å | 1.36Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | C12 | sing | 1.39Å | 1.41Å | Aromatic |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | O2 | sing | 1.43Å | 1.44Å | |
| C8 | C7 | sing | 1.53Å | 1.51Å | |
| C9 | C5 | doub | 1.38Å | 1.37Å | Aromatic |
| C9 | H11 | sing | 1.08Å | 1.08Å | |
| C10 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | C6 | doub | 1.39Å | 1.38Å | Aromatic |
| C11 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | C10 | doub | 1.38Å | 1.41Å | Aromatic |
| C12 | H14 | sing | 1.08Å | 1.08Å | |
| C13 | C8 | sing | 1.53Å | 1.51Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | C8 | sing | 1.53Å | 1.52Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C14 | H20 | sing | 1.09Å | 1.10Å | |
| N | H2 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| H | N | C2 | 109.5° | 111.0° |
| H | N | H2 | 109.5° | 111.1° |
| O2 | C6 | C12 | 124.7° | 120.0° |
| C6 | O2 | C8 | 120.7° | 116.9° |
| O2 | C6 | C11 | 114.9° | 120.1° |
| C4 | O3 | H1 | 109.5° | 114.0° |
| O3 | C4 | C | 110.9° | 109.4° |
| O3 | C4 | H6 | 109.0° | 109.5° |
| O3 | C4 | H7 | 109.0° | 109.5° |
| C5 | C1 | H3 | 108.8° | 109.5° |
| C5 | C1 | H4 | 108.8° | 109.5° |
| C5 | C1 | C2 | 111.6° | 109.5° |
| C1 | C5 | C10 | 125.9° | 120.0° |
| C1 | C5 | C9 | 110.9° | 120.0° |
| H3 | C1 | H4 | 110.2° | 109.5° |
| H3 | C1 | C2 | 108.8° | 109.5° |
| H4 | C1 | C2 | 108.8° | 109.5° |
| N | C2 | C1 | 107.8° | 109.5° |
| N | C2 | H5 | 115.3° | 109.4° |
| N | C2 | C | 105.3° | 109.4° |
| C2 | N | H2 | 109.5° | 111.0° |
| C1 | C2 | H5 | 105.5° | 109.5° |
| C1 | C2 | C | 115.1° | 109.5° |
| H5 | C2 | C | 108.1° | 109.5° |
| O | C | C2 | 123.5° | 120.0° |
| O | C | C4 | 114.0° | 120.0° |
| C2 | C | C4 | 122.3° | 120.0° |
| C | C4 | H6 | 109.0° | 109.5° |
| C | C4 | H7 | 109.0° | 109.5° |
| H6 | C4 | H7 | 109.9° | 109.5° |
| C10 | C5 | C9 | 122.7° | 120.1° |
| C5 | C10 | H12 | 120.9° | 120.0° |
| C5 | C10 | C12 | 118.1° | 120.1° |
| C12 | C6 | C11 | 120.4° | 119.9° |
| C6 | C12 | C10 | 119.0° | 119.9° |
| C6 | C12 | H14 | 120.5° | 120.0° |
| H8 | C7 | H9 | 109.5° | 109.5° |
| H8 | C7 | H10 | 109.5° | 109.4° |
| H8 | C7 | C8 | 109.5° | 109.5° |
| H9 | C7 | H10 | 109.5° | 109.5° |
| H9 | C7 | C8 | 109.5° | 109.5° |
| H10 | C7 | C8 | 109.5° | 109.4° |
| O2 | C8 | C7 | 108.6° | 109.5° |
| O2 | C8 | C13 | 113.3° | 109.5° |
| O2 | C8 | C14 | 111.2° | 109.5° |
| C7 | C8 | C13 | 108.3° | 109.5° |
| C7 | C8 | C14 | 109.9° | 109.5° |
| C5 | C9 | H11 | 120.5° | 120.0° |
| C5 | C9 | C11 | 118.9° | 120.1° |
| H11 | C9 | C11 | 120.5° | 120.0° |
| H12 | C10 | C12 | 120.9° | 119.9° |
| C6 | C11 | C9 | 120.8° | 119.9° |
| C6 | C11 | H13 | 119.6° | 120.0° |
| C9 | C11 | H13 | 119.6° | 120.0° |
| C10 | C12 | H14 | 120.5° | 120.1° |
| C8 | C13 | H15 | 109.5° | 109.5° |
| C8 | C13 | H16 | 109.4° | 109.5° |
| C8 | C13 | H17 | 109.5° | 109.5° |
| C13 | C8 | C14 | 105.4° | 109.4° |
| H15 | C13 | H16 | 109.5° | 109.4° |
| H15 | C13 | H17 | 109.5° | 109.4° |
| H16 | C13 | H17 | 109.5° | 109.4° |
| C8 | C14 | H18 | 109.5° | 109.5° |
| C8 | C14 | H19 | 109.4° | 109.5° |
| C8 | C14 | H20 | 109.5° | 109.5° |
| H18 | C14 | H19 | 109.5° | 109.4° |
| H18 | C14 | H20 | 109.4° | 109.5° |
| H19 | C14 | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| H | N | C2 | H2 | 120.0° | 124.0° |
| H | N | C2 | C1 | 180.0° | 176.0° |
| H | N | C2 | H5 | 62.4° | 56.0° |
| H | N | C2 | C | 56.7° | 64.0° |
| O2 | C6 | C12 | C11 | 178.6° | 179.7° |
| C6 | O2 | C8 | C7 | 64.6° | 63.8° |
| O2 | C6 | C11 | C9 | 178.8° | 180.0° |
| O2 | C6 | C11 | H13 | 1.3° | 0.2° |
| O2 | C6 | C12 | C10 | 178.6° | 180.0° |
| O2 | C6 | C12 | H14 | 1.3° | 0.3° |
| C6 | O2 | C8 | C13 | 55.8° | 176.2° |
| C6 | O2 | C8 | C14 | 174.4° | 56.2° |
| O3 | C4 | C | O | 28.5° | 0.0° |
| O3 | C4 | C | C2 | 146.6° | 180.0° |
| O3 | C4 | C | H6 | 120.0° | 119.9° |
| O3 | C4 | C | H7 | 120.0° | 120.0° |
| O3 | C4 | H6 | H7 | 119.4° | 120.0° |
| H1 | O3 | C4 | C | 14.3° | 180.0° |
| H1 | O3 | C4 | H6 | 134.3° | 60.0° |
| H1 | O3 | C4 | H7 | 105.7° | 60.0° |
| C5 | C1 | H3 | H4 | 119.2° | 120.0° |
| C5 | C1 | H3 | C2 | 121.7° | 120.0° |
| C5 | C1 | H4 | C2 | 121.7° | 120.0° |
| C5 | C1 | C2 | N | 150.4° | 65.0° |
| C5 | C1 | C2 | H5 | 85.9° | 55.0° |
| C5 | C1 | C2 | C | 33.3° | 175.0° |
| C1 | C5 | C10 | C9 | 171.1° | 179.7° |
| C1 | C5 | C9 | H11 | 6.3° | 0.0° |
| C1 | C5 | C10 | H12 | 7.6° | 0.0° |
| C1 | C5 | C9 | C11 | 173.6° | 180.0° |
| C1 | C5 | C10 | C12 | 172.4° | 179.9° |
| H3 | C1 | H4 | C2 | 119.1° | 120.0° |
| H3 | C1 | C2 | N | 30.4° | 55.0° |
| H3 | C1 | C2 | H5 | 154.1° | 175.0° |
| H3 | C1 | C2 | C | 86.8° | 65.0° |
| H3 | C1 | C5 | C10 | 8.9° | 30.0° |
| H3 | C1 | C5 | C9 | 163.1° | 150.3° |
| H4 | C1 | C2 | N | 89.6° | 175.0° |
| H4 | C1 | C2 | H5 | 34.1° | 65.0° |
| H4 | C1 | C2 | C | 153.2° | 55.0° |
| H4 | C1 | C5 | C10 | 111.2° | 150.0° |
| H4 | C1 | C5 | C9 | 76.8° | 30.3° |
| N | C2 | C1 | H5 | 123.7° | 120.0° |
| N | C2 | C1 | C | 117.1° | 120.0° |
| N | C2 | H5 | C | 117.5° | 120.0° |
| N | C2 | C | O | 95.2° | 15.0° |
| N | C2 | C | C4 | 90.2° | 165.0° |
| C1 | C2 | H5 | C | 123.6° | 120.0° |
| C1 | C2 | C | O | 23.4° | 105.0° |
| C1 | C2 | C | C4 | 151.2° | 75.1° |
| C2 | C1 | C5 | C10 | 128.9° | 90.0° |
| C2 | C1 | C5 | C9 | 43.1° | 89.7° |
| C1 | C2 | N | H2 | 60.0° | 59.9° |
| H5 | C2 | C | O | 141.0° | 135.0° |
| H5 | C2 | C | C4 | 33.5° | 45.0° |
| H5 | C2 | N | H2 | 177.6° | 179.9° |
| O | C | C2 | C4 | 174.6° | 180.0° |
| O | C | C4 | H6 | 148.5° | 120.0° |
| O | C | C4 | H7 | 91.5° | 120.0° |
| C2 | C | C4 | H6 | 26.5° | 60.1° |
| C2 | C | C4 | H7 | 93.4° | 60.0° |
| C | C2 | N | H2 | 63.4° | 60.1° |
| C | C4 | H6 | H7 | 119.4° | 120.1° |
| C5 | C10 | C12 | C6 | 0.6° | 0.0° |
| C10 | C5 | C9 | H11 | 178.7° | 179.7° |
| C5 | C10 | H12 | C12 | 180.0° | 180.0° |
| C10 | C5 | C9 | C11 | 1.3° | 0.3° |
| C5 | C10 | C12 | H14 | 179.4° | 179.7° |
| C12 | C6 | O2 | C8 | 114.6° | 174.9° |
| C6 | C12 | C10 | H12 | 179.4° | 180.0° |
| C12 | C6 | C11 | C9 | 0.0° | 0.2° |
| C12 | C6 | C11 | H13 | 180.0° | 180.0° |
| C6 | C12 | C10 | H14 | 180.0° | 179.6° |
| H8 | C7 | H9 | H10 | 120.0° | 120.0° |
| H8 | C7 | H9 | C8 | 120.0° | 120.0° |
| H8 | C7 | H10 | C8 | 120.0° | 120.0° |
| H8 | C7 | C8 | O2 | 180.0° | 77.1° |
| H8 | C7 | C8 | C13 | 56.6° | 42.9° |
| H8 | C7 | C8 | C14 | 58.2° | 162.9° |
| H9 | C7 | H10 | C8 | 120.0° | 120.0° |
| H9 | C7 | C8 | O2 | 60.0° | 162.9° |
| H9 | C7 | C8 | C13 | 176.6° | 77.1° |
| H9 | C7 | C8 | C14 | 61.8° | 42.8° |
| H10 | C7 | C8 | O2 | 60.0° | 42.9° |
| H10 | C7 | C8 | C13 | 63.4° | 162.9° |
| H10 | C7 | C8 | C14 | 178.1° | 77.2° |
| O2 | C8 | C7 | C13 | 123.4° | 120.0° |
| O2 | C8 | C7 | C14 | 121.8° | 120.0° |
| C8 | O2 | C6 | C11 | 64.0° | 5.3° |
| O2 | C8 | C13 | C14 | 121.8° | 120.0° |
| O2 | C8 | C13 | H15 | 180.0° | 60.0° |
| O2 | C8 | C13 | H16 | 60.0° | 180.0° |
| O2 | C8 | C13 | H17 | 60.0° | 60.0° |
| O2 | C8 | C14 | H18 | 180.0° | 47.7° |
| O2 | C8 | C14 | H19 | 60.0° | 167.7° |
| O2 | C8 | C14 | H20 | 60.0° | 72.3° |
| C7 | C8 | C13 | C14 | 117.6° | 120.0° |
| C7 | C8 | C13 | H15 | 59.5° | 180.0° |
| C7 | C8 | C13 | H16 | 60.5° | 60.0° |
| C7 | C8 | C13 | H17 | 179.5° | 60.0° |
| C7 | C8 | C14 | H18 | 59.7° | 72.4° |
| C7 | C8 | C14 | H19 | 179.8° | 47.7° |
| C7 | C8 | C14 | H20 | 60.3° | 167.6° |
| C5 | C9 | H11 | C11 | 180.0° | 180.0° |
| C9 | C5 | C10 | H12 | 178.7° | 179.7° |
| C5 | C9 | C11 | C6 | 0.6° | 0.1° |
| C5 | C9 | C11 | H13 | 179.3° | 179.7° |
| C9 | C5 | C10 | C12 | 1.3° | 0.3° |
| H11 | C9 | C11 | C6 | 179.3° | 179.9° |
| H11 | C9 | C11 | H13 | 0.7° | 0.3° |
| H12 | C10 | C12 | H14 | 0.6° | 0.4° |
| C6 | C11 | C9 | H13 | 180.0° | 179.8° |
| C11 | C6 | C12 | C10 | 0.1° | 0.3° |
| C11 | C6 | C12 | H14 | 179.9° | 179.9° |
| C8 | C13 | H15 | H16 | 120.0° | 120.1° |
| C8 | C13 | H15 | H17 | 120.0° | 120.0° |
| C8 | C13 | H16 | H17 | 120.0° | 120.0° |
| C13 | C8 | C14 | H18 | 56.8° | 167.7° |
| C13 | C8 | C14 | H19 | 63.2° | 72.3° |
| C13 | C8 | C14 | H20 | 176.8° | 47.7° |
| H15 | C13 | H16 | H17 | 120.0° | 119.9° |
| H15 | C13 | C8 | C14 | 58.1° | 60.0° |
| H16 | C13 | C8 | C14 | 178.2° | 60.0° |
| H17 | C13 | C8 | C14 | 61.9° | 180.0° |
| C8 | C14 | H18 | H19 | 120.0° | 120.0° |
| C8 | C14 | H18 | H20 | 120.0° | 120.0° |
| C8 | C14 | H19 | H20 | 120.0° | 120.0° |
| H18 | C14 | H19 | H20 | 120.0° | 120.0° |
