TDC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O12 | C12 | doub | 1.22Å | 1.22Å | |
| C12 | C1B | sing | 1.50Å | 1.50Å | |
| C12 | C1C | sing | 1.51Å | 1.51Å | |
| C1B | C11 | sing | 1.40Å | 1.40Å | Aromatic |
| C1B | C51 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | O11 | sing | 1.29Å | 1.29Å | |
| C11 | C1A | doub | 1.40Å | 1.40Å | Aromatic |
| C1A | C10 | sing | 1.40Å | 1.40Å | Aromatic |
| C1A | C61 | sing | 1.40Å | 1.40Å | Aromatic |
| C10 | O10 | sing | 1.37Å | 1.37Å | |
| C10 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.40Å | 1.40Å | Aromatic |
| C8 | C7 | doub | 1.40Å | 1.40Å | Aromatic |
| C7 | C61 | sing | 1.41Å | 1.41Å | Aromatic |
| C61 | C6 | doub | 1.41Å | 1.41Å | Aromatic |
| C6 | C62 | sing | 1.52Å | 1.52Å | |
| C6 | C51 | sing | 1.40Å | 1.40Å | Aromatic |
| C51 | C5 | sing | 1.53Å | 1.53Å | |
| C5 | C41 | sing | 1.54Å | 1.54Å | |
| C1C | C1 | sing | 1.52Å | 1.52Å | |
| C1C | O1C | sing | 1.43Å | 1.43Å | |
| C1C | C41 | sing | 1.51Å | 1.51Å | |
| C1 | O1 | doub | 1.25Å | 1.25Å | |
| C1 | C2 | sing | 1.38Å | 1.38Å | |
| C41 | C4 | sing | 1.54Å | 1.54Å | |
| C4 | N4 | sing | 1.51Å | 1.51Å | |
| C4 | C3 | sing | 1.51Å | 1.51Å | |
| N4 | C43 | sing | 1.48Å | 1.48Å | |
| N4 | C42 | sing | 1.48Å | 1.48Å | |
| C3 | O3 | sing | 1.26Å | 1.26Å | |
| C3 | C2 | doub | 1.38Å | 1.38Å | |
| C2 | C21 | sing | 1.38Å | 1.38Å | |
| C21 | O21 | doub | 1.24Å | 1.24Å | |
| C21 | N21 | sing | 1.34Å | 1.34Å | |
| O11 | H11 | sing | 0.95Å | 0.95Å | |
| O10 | H10 | sing | 0.95Å | 0.95Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C62 | H621 | sing | 1.10Å | 1.10Å | |
| C62 | H622 | sing | 1.10Å | 1.10Å | |
| C62 | H623 | sing | 1.10Å | 1.10Å | |
| C5 | H5C1 | sing | 1.10Å | 1.10Å | |
| C5 | H5C2 | sing | 1.10Å | 1.10Å | |
| C41 | H41 | sing | 1.10Å | 1.10Å | |
| O1C | H1C | sing | 0.95Å | 0.95Å | |
| C4 | H4 | sing | 1.10Å | 1.10Å | |
| C43 | H431 | sing | 1.10Å | 1.10Å | |
| C43 | H432 | sing | 1.10Å | 1.10Å | |
| C43 | H433 | sing | 1.10Å | 1.10Å | |
| C42 | H421 | sing | 1.10Å | 1.10Å | |
| C42 | H422 | sing | 1.10Å | 1.10Å | |
| C42 | H423 | sing | 1.10Å | 1.10Å | |
| O3 | H3 | sing | 0.95Å | 0.95Å | |
| N21 | H211 | sing | 1.00Å | 1.00Å | |
| N21 | H212 | sing | 1.00Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O12 | C12 | C1B | 122.0° | 122.0° |
| O12 | C12 | C1C | 116.6° | 116.6° |
| C1B | C12 | C1C | 120.8° | 120.8° |
| C12 | C1B | C11 | 120.8° | 120.8° |
| C12 | C1B | C51 | 118.2° | 118.2° |
| C12 | C1C | C1 | 114.9° | 114.9° |
| C12 | C1C | O1C | 105.3° | 105.3° |
| C12 | C1C | C41 | 108.2° | 108.2° |
| C11 | C1B | C51 | 121.0° | 121.0° |
| C1B | C11 | O11 | 120.1° | 120.1° |
| C1B | C11 | C1A | 119.5° | 119.5° |
| C1B | C51 | C6 | 119.6° | 119.6° |
| C1B | C51 | C5 | 119.9° | 119.9° |
| O11 | C11 | C1A | 120.4° | 120.4° |
| C11 | O11 | H11 | 109.5° | 109.5° |
| C11 | C1A | C10 | 119.6° | 119.6° |
| C11 | C1A | C61 | 120.0° | 120.0° |
| C10 | C1A | C61 | 120.4° | 120.4° |
| C1A | C10 | O10 | 120.4° | 120.4° |
| C1A | C10 | C9 | 119.8° | 119.8° |
| C1A | C61 | C7 | 119.7° | 119.7° |
| C1A | C61 | C6 | 120.0° | 120.0° |
| O10 | C10 | C9 | 119.8° | 119.8° |
| C10 | O10 | H10 | 109.5° | 109.5° |
| C10 | C9 | C8 | 120.2° | 120.2° |
| C10 | C9 | H9 | 119.9° | 119.9° |
| C9 | C8 | C7 | 120.4° | 120.4° |
| C8 | C9 | H9 | 119.9° | 119.9° |
| C9 | C8 | H8 | 119.8° | 119.8° |
| C8 | C7 | C61 | 119.5° | 119.5° |
| C7 | C8 | H8 | 119.8° | 119.8° |
| C8 | C7 | H7 | 120.3° | 120.3° |
| C7 | C61 | C6 | 120.2° | 120.2° |
| C61 | C7 | H7 | 120.2° | 120.2° |
| C61 | C6 | C62 | 119.5° | 119.5° |
| C61 | C6 | C51 | 119.9° | 119.9° |
| C62 | C6 | C51 | 120.6° | 120.6° |
| C6 | C62 | H621 | 109.5° | 109.5° |
| C6 | C62 | H622 | 109.5° | 109.5° |
| C6 | C62 | H623 | 109.4° | 109.5° |
| C6 | C51 | C5 | 120.5° | 120.5° |
| C51 | C5 | C41 | 113.1° | 113.1° |
| C51 | C5 | H5C1 | 108.3° | 108.3° |
| C51 | C5 | H5C2 | 107.5° | 107.5° |
| C5 | C41 | C1C | 107.3° | 107.3° |
| C5 | C41 | C4 | 110.0° | 110.0° |
| C41 | C5 | H5C1 | 108.3° | 108.3° |
| C41 | C5 | H5C2 | 107.5° | 107.5° |
| C5 | C41 | H41 | 111.3° | 111.3° |
| C1 | C1C | O1C | 105.5° | 105.5° |
| C1 | C1C | C41 | 107.5° | 107.5° |
| C1C | C1 | O1 | 119.0° | 119.0° |
| C1C | C1 | C2 | 117.9° | 117.9° |
| O1C | C1C | C41 | 115.6° | 115.6° |
| C1C | O1C | H1C | 109.5° | 109.5° |
| C1C | C41 | C4 | 111.7° | 111.7° |
| C1C | C41 | H41 | 109.6° | 109.6° |
| O1 | C1 | C2 | 123.1° | 123.1° |
| C1 | C2 | C3 | 118.8° | 118.8° |
| C1 | C2 | C21 | 119.7° | 119.7° |
| C41 | C4 | N4 | 115.3° | 115.3° |
| C41 | C4 | C3 | 112.7° | 112.7° |
| C4 | C41 | H41 | 106.9° | 106.9° |
| C41 | C4 | H4 | 103.8° | 103.8° |
| N4 | C4 | C3 | 112.3° | 112.3° |
| C4 | N4 | C43 | 116.1° | 116.1° |
| C4 | N4 | C42 | 110.9° | 110.9° |
| N4 | C4 | H4 | 104.3° | 104.3° |
| C4 | C3 | O3 | 115.5° | 115.5° |
| C4 | C3 | C2 | 122.2° | 122.2° |
| C3 | C4 | H4 | 107.4° | 107.4° |
| C43 | N4 | C42 | 112.1° | 112.1° |
| N4 | C43 | H431 | 109.5° | 109.5° |
| N4 | C43 | H432 | 109.5° | 109.5° |
| N4 | C43 | H433 | 109.5° | 109.5° |
| N4 | C42 | H421 | 109.5° | 109.5° |
| N4 | C42 | H422 | 109.5° | 109.5° |
| N4 | C42 | H423 | 109.5° | 109.5° |
| O3 | C3 | C2 | 122.3° | 122.3° |
| C3 | O3 | H3 | 109.5° | 109.5° |
| C3 | C2 | C21 | 121.5° | 121.5° |
| C2 | C21 | O21 | 122.3° | 122.3° |
| C2 | C21 | N21 | 122.5° | 122.5° |
| O21 | C21 | N21 | 115.2° | 115.2° |
| C21 | N21 | H211 | 111.9° | 111.9° |
| C21 | N21 | H212 | 124.1° | 124.0° |
| H621 | C62 | H622 | 109.5° | 109.5° |
| H621 | C62 | H623 | 109.5° | 109.4° |
| H622 | C62 | H623 | 109.5° | 109.5° |
| H5C1 | C5 | H5C2 | 112.3° | 112.3° |
| H431 | C43 | H432 | 109.5° | 109.5° |
| H431 | C43 | H433 | 109.5° | 109.5° |
| H432 | C43 | H433 | 109.5° | 109.5° |
| H421 | C42 | H422 | 109.5° | 109.5° |
| H421 | C42 | H423 | 109.4° | 109.4° |
| H422 | C42 | H423 | 109.5° | 109.5° |
| H211 | N21 | H212 | 124.0° | 124.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O12 | C12 | C1B | C1C | 170.5° | 170.5° |
| O12 | C12 | C1B | C11 | 5.0° | 5.0° |
| O12 | C12 | C1B | C51 | 171.7° | 171.7° |
| O12 | C12 | C1C | C1 | 86.3° | 86.3° |
| O12 | C12 | C1C | O1C | 29.3° | 29.3° |
| O12 | C12 | C1C | C41 | 153.6° | 153.6° |
| C12 | C1B | C11 | C51 | 176.6° | 176.6° |
| C12 | C1B | C11 | O11 | 3.9° | 3.9° |
| C12 | C1B | C11 | C1A | 175.5° | 175.5° |
| C12 | C1B | C51 | C6 | 176.5° | 176.5° |
| C12 | C1B | C51 | C5 | 4.7° | 4.7° |
| C1B | C12 | C1C | C1 | 84.7° | 84.7° |
| C1B | C12 | C1C | O1C | 159.6° | 159.6° |
| C1B | C12 | C1C | C41 | 35.4° | 35.4° |
| C1C | C12 | C1B | C11 | 175.5° | 175.5° |
| C1C | C12 | C1B | C51 | 1.2° | 1.2° |
| C12 | C1C | C41 | C5 | 61.6° | 61.6° |
| C12 | C1C | C1 | O1C | 115.5° | 115.5° |
| C12 | C1C | C1 | C41 | 120.5° | 120.5° |
| C12 | C1C | O1C | C41 | 119.4° | 119.4° |
| C12 | C1C | C1 | O1 | 9.2° | 9.2° |
| C12 | C1C | C1 | C2 | 171.0° | 171.0° |
| C12 | C1C | C41 | C4 | 177.7° | 177.7° |
| C12 | C1C | C41 | H41 | 59.4° | 59.4° |
| C12 | C1C | O1C | H1C | 129.8° | 129.8° |
| C1B | C11 | O11 | C1A | 179.4° | 179.4° |
| C1B | C11 | C1A | C10 | 179.3° | 179.3° |
| C1B | C11 | C1A | C61 | 0.2° | 0.2° |
| C11 | C1B | C51 | C6 | 0.2° | 0.2° |
| C11 | C1B | C51 | C5 | 178.6° | 178.6° |
| C1B | C11 | O11 | H11 | 64.0° | 64.0° |
| C51 | C1B | C11 | O11 | 179.5° | 179.5° |
| C51 | C1B | C11 | C1A | 1.1° | 1.1° |
| C1B | C51 | C6 | C61 | 2.0° | 2.0° |
| C1B | C51 | C6 | C62 | 179.9° | 179.9° |
| C1B | C51 | C6 | C5 | 178.8° | 178.8° |
| C1B | C51 | C5 | C41 | 24.4° | 24.4° |
| C1B | C51 | C5 | H5C1 | 144.4° | 144.4° |
| C1B | C51 | C5 | H5C2 | 94.0° | 94.0° |
| O11 | C11 | C1A | C10 | 0.1° | 0.1° |
| O11 | C11 | C1A | C61 | 179.2° | 179.2° |
| C11 | C1A | C10 | C61 | 179.0° | 179.0° |
| C11 | C1A | C10 | O10 | 0.4° | 0.4° |
| C11 | C1A | C10 | C9 | 180.0° | 180.0° |
| C11 | C1A | C61 | C7 | 178.3° | 178.3° |
| C11 | C1A | C61 | C6 | 2.4° | 2.4° |
| C1A | C11 | O11 | H11 | 115.4° | 115.4° |
| C1A | C10 | O10 | C9 | 179.6° | 179.6° |
| C1A | C10 | C9 | C8 | 0.1° | 0.1° |
| C10 | C1A | C61 | C7 | 2.6° | 2.6° |
| C10 | C1A | C61 | C6 | 178.5° | 178.5° |
| C1A | C10 | O10 | H10 | 65.0° | 65.0° |
| C1A | C10 | C9 | H9 | 179.9° | 179.9° |
| C61 | C1A | C10 | O10 | 179.5° | 179.5° |
| C61 | C1A | C10 | C9 | 0.9° | 0.9° |
| C1A | C61 | C7 | C8 | 3.2° | 3.2° |
| C1A | C61 | C7 | C6 | 175.9° | 175.9° |
| C1A | C61 | C6 | C62 | 178.7° | 178.7° |
| C1A | C61 | C6 | C51 | 3.3° | 3.3° |
| C1A | C61 | C7 | H7 | 176.8° | 176.8° |
| O10 | C10 | C9 | C8 | 179.4° | 179.4° |
| O10 | C10 | C9 | H9 | 0.6° | 0.6° |
| C10 | C9 | C8 | H9 | 180.0° | 180.0° |
| C10 | C9 | C8 | C7 | 0.5° | 0.5° |
| C9 | C10 | O10 | H10 | 115.5° | 115.5° |
| C10 | C9 | C8 | H8 | 179.5° | 179.5° |
| C9 | C8 | C7 | H8 | 180.0° | 180.0° |
| C9 | C8 | C7 | C61 | 2.2° | 2.2° |
| C9 | C8 | C7 | H7 | 177.8° | 177.8° |
| C8 | C7 | C61 | H7 | 180.0° | 180.0° |
| C8 | C7 | C61 | C6 | 179.1° | 179.1° |
| C7 | C8 | C9 | H9 | 179.5° | 179.5° |
| C7 | C61 | C6 | C62 | 2.9° | 2.9° |
| C7 | C61 | C6 | C51 | 179.2° | 179.2° |
| C61 | C7 | C8 | H8 | 177.9° | 177.9° |
| C61 | C6 | C62 | C51 | 177.9° | 177.9° |
| C61 | C6 | C51 | C5 | 179.2° | 179.2° |
| C6 | C61 | C7 | H7 | 0.9° | 0.9° |
| C61 | C6 | C62 | H621 | 65.8° | 65.8° |
| C61 | C6 | C62 | H622 | 54.2° | 54.2° |
| C61 | C6 | C62 | H623 | 174.2° | 174.2° |
| C62 | C6 | C51 | C5 | 1.3° | 1.3° |
| C6 | C62 | H621 | H622 | 120.0° | 120.0° |
| C6 | C62 | H621 | H623 | 120.0° | 120.0° |
| C6 | C62 | H622 | H623 | 120.0° | 120.0° |
| C6 | C51 | C5 | C41 | 154.4° | 154.4° |
| C51 | C6 | C62 | H621 | 116.2° | 116.2° |
| C51 | C6 | C62 | H622 | 123.7° | 123.8° |
| C51 | C6 | C62 | H623 | 3.8° | 3.7° |
| C6 | C51 | C5 | H5C1 | 34.4° | 34.4° |
| C6 | C51 | C5 | H5C2 | 87.2° | 87.2° |
| C51 | C5 | C41 | H5C1 | 120.0° | 120.0° |
| C51 | C5 | C41 | H5C2 | 118.4° | 118.4° |
| C51 | C5 | C41 | C1C | 58.3° | 58.3° |
| C51 | C5 | C41 | C4 | 180.0° | 180.0° |
| C51 | C5 | H5C1 | H5C2 | 118.5° | 118.5° |
| C51 | C5 | C41 | H41 | 61.7° | 61.7° |
| C5 | C41 | C1C | C1 | 63.1° | 63.1° |
| C5 | C41 | C1C | O1C | 179.4° | 179.4° |
| C5 | C41 | C1C | C4 | 120.7° | 120.7° |
| C5 | C41 | C1C | H41 | 121.0° | 121.0° |
| C5 | C41 | C4 | H41 | 121.0° | 121.0° |
| C5 | C41 | C4 | N4 | 138.9° | 138.9° |
| C5 | C41 | C4 | C3 | 90.4° | 90.4° |
| C41 | C5 | H5C1 | H5C2 | 118.5° | 118.5° |
| C5 | C41 | C4 | H4 | 25.5° | 25.5° |
| C1 | C1C | O1C | C41 | 118.6° | 118.6° |
| C1C | C1 | O1 | C2 | 179.8° | 179.8° |
| C1 | C1C | C41 | C4 | 57.6° | 57.6° |
| C1C | C1 | C2 | C3 | 10.1° | 10.1° |
| C1C | C1 | C2 | C21 | 168.2° | 168.2° |
| C1 | C1C | C41 | H41 | 175.9° | 175.9° |
| C1 | C1C | O1C | H1C | 108.3° | 108.3° |
| O1C | C1C | C1 | O1 | 106.4° | 106.4° |
| O1C | C1C | C1 | C2 | 73.5° | 73.5° |
| O1C | C1C | C41 | C4 | 59.9° | 59.9° |
| O1C | C1C | C41 | H41 | 58.4° | 58.4° |
| C41 | C1C | C1 | O1 | 129.7° | 129.7° |
| C41 | C1C | C1 | C2 | 50.4° | 50.4° |
| C1C | C41 | C4 | H41 | 119.9° | 119.9° |
| C1C | C41 | C4 | N4 | 102.0° | 102.0° |
| C1C | C41 | C4 | C3 | 28.7° | 28.7° |
| C1C | C41 | C5 | H5C1 | 178.3° | 178.3° |
| C1C | C41 | C5 | H5C2 | 60.1° | 60.1° |
| C41 | C1C | O1C | H1C | 10.4° | 10.4° |
| C1C | C41 | C4 | H4 | 144.6° | 144.6° |
| O1 | C1 | C2 | C3 | 170.1° | 170.1° |
| O1 | C1 | C2 | C21 | 11.6° | 11.6° |
| C1 | C2 | C3 | C4 | 23.6° | 23.6° |
| C1 | C2 | C3 | O3 | 157.0° | 157.0° |
| C1 | C2 | C3 | C21 | 178.3° | 178.3° |
| C1 | C2 | C21 | O21 | 179.6° | 179.6° |
| C1 | C2 | C21 | N21 | 1.6° | 1.6° |
| C41 | C4 | N4 | C3 | 130.9° | 130.9° |
| C41 | C4 | N4 | H4 | 113.1° | 113.1° |
| C41 | C4 | C3 | H4 | 113.7° | 113.7° |
| C41 | C4 | N4 | C43 | 66.2° | 66.2° |
| C41 | C4 | N4 | C42 | 63.2° | 63.2° |
| C41 | C4 | C3 | O3 | 167.5° | 167.5° |
| C41 | C4 | C3 | C2 | 13.2° | 13.2° |
| C4 | C41 | C5 | H5C1 | 60.0° | 60.0° |
| C4 | C41 | C5 | H5C2 | 61.6° | 61.6° |
| N4 | C4 | C3 | H4 | 114.1° | 114.1° |
| C4 | N4 | C43 | C42 | 128.8° | 128.8° |
| N4 | C4 | C3 | O3 | 35.3° | 35.3° |
| N4 | C4 | C3 | C2 | 145.4° | 145.4° |
| N4 | C4 | C41 | H41 | 17.9° | 17.9° |
| C4 | N4 | C43 | H431 | 163.9° | 163.9° |
| C4 | N4 | C43 | H432 | 43.9° | 43.9° |
| C4 | N4 | C43 | H433 | 76.1° | 76.1° |
| C4 | N4 | C42 | H421 | 89.6° | 89.6° |
| C4 | N4 | C42 | H422 | 30.4° | 30.4° |
| C4 | N4 | C42 | H423 | 150.4° | 150.4° |
| C3 | C4 | N4 | C43 | 64.7° | 64.7° |
| C3 | C4 | N4 | C42 | 165.9° | 165.9° |
| C4 | C3 | O3 | C2 | 179.4° | 179.4° |
| C4 | C3 | C2 | C21 | 158.1° | 158.1° |
| C3 | C4 | C41 | H41 | 148.6° | 148.6° |
| C4 | C3 | O3 | H3 | 54.6° | 54.6° |
| C43 | N4 | C4 | H4 | 179.3° | 179.3° |
| N4 | C43 | H431 | H432 | 120.0° | 120.0° |
| N4 | C43 | H431 | H433 | 120.0° | 120.0° |
| N4 | C43 | H432 | H433 | 120.0° | 120.0° |
| C43 | N4 | C42 | H421 | 41.9° | 41.9° |
| C43 | N4 | C42 | H422 | 161.9° | 161.9° |
| C43 | N4 | C42 | H423 | 78.1° | 78.1° |
| C42 | N4 | C4 | H4 | 49.9° | 49.9° |
| C42 | N4 | C43 | H431 | 67.3° | 67.3° |
| C42 | N4 | C43 | H432 | 172.7° | 172.7° |
| C42 | N4 | C43 | H433 | 52.7° | 52.7° |
| N4 | C42 | H421 | H422 | 120.0° | 120.0° |
| N4 | C42 | H421 | H423 | 120.0° | 120.0° |
| N4 | C42 | H422 | H423 | 120.0° | 120.0° |
| O3 | C3 | C2 | C21 | 21.2° | 21.2° |
| O3 | C3 | C4 | H4 | 78.8° | 78.8° |
| C3 | C2 | C21 | O21 | 2.1° | 2.1° |
| C3 | C2 | C21 | N21 | 179.9° | 179.9° |
| C2 | C3 | C4 | H4 | 100.6° | 100.6° |
| C2 | C3 | O3 | H3 | 124.8° | 124.8° |
| C2 | C21 | O21 | N21 | 178.1° | 178.1° |
| C2 | C21 | N21 | H211 | 1.1° | 1.1° |
| C2 | C21 | N21 | H212 | 178.9° | 178.9° |
| O21 | C21 | N21 | H211 | 179.2° | 179.2° |
| O21 | C21 | N21 | H212 | 0.8° | 0.8° |
| C21 | N21 | H211 | H212 | 180.0° | 180.0° |
| H9 | C9 | C8 | H8 | 0.5° | 0.5° |
| H8 | C8 | C7 | H7 | 2.1° | 2.1° |
| H621 | C62 | H622 | H623 | 120.0° | 119.9° |
| H5C1 | C5 | C41 | H41 | 58.3° | 58.3° |
| H5C2 | C5 | C41 | H41 | 179.9° | 179.9° |
| H41 | C41 | C4 | H4 | 95.5° | 95.5° |
| H431 | C43 | H432 | H433 | 120.0° | 120.0° |
| H421 | C42 | H422 | H423 | 120.0° | 120.0° |
