YDS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.40Å | 1.41Å | Aromatic |
| C1 | C6 | sing | 1.40Å | 1.38Å | Aromatic |
| C1 | C7 | sing | 1.43Å | 1.43Å | |
| C2 | C3 | sing | 1.38Å | 1.41Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.41Å | Aromatic |
| C4 | O10 | sing | 1.36Å | 1.44Å | |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | N9 | sing | 1.40Å | 1.38Å | |
| C7 | N8 | trip | 1.14Å | 1.17Å | |
| N9 | C19 | sing | 1.35Å | 1.36Å | |
| O10 | C11 | sing | 1.43Å | 1.43Å | |
| C11 | C12 | sing | 1.51Å | 1.52Å | |
| C12 | N13 | doub | 1.29Å | 1.36Å | |
| C12 | N16 | sing | 1.37Å | 1.43Å | |
| N13 | N14 | sing | 1.40Å | 1.37Å | |
| N14 | C15 | sing | 1.35Å | 1.39Å | |
| C15 | N16 | sing | 1.35Å | 1.43Å | |
| C15 | O17 | doub | 1.22Å | 1.20Å | |
| N16 | C18 | sing | 1.46Å | 1.45Å | |
| C19 | O20 | doub | 1.21Å | 1.21Å | |
| C19 | C21 | sing | 1.51Å | 1.54Å | |
| C21 | C22 | sing | 1.53Å | 1.53Å | |
| C21 | C23 | sing | 1.53Å | 1.54Å | |
| C21 | C24 | sing | 1.53Å | 1.54Å | |
| C11 | H30 | sing | 1.09Å | 1.10Å | |
| C11 | H29 | sing | 1.09Å | 1.10Å | |
| C18 | H32 | sing | 1.09Å | 1.10Å | |
| C18 | H34 | sing | 1.09Å | 1.10Å | |
| C18 | H33 | sing | 1.09Å | 1.10Å | |
| C22 | H36 | sing | 1.09Å | 1.10Å | |
| C22 | H35 | sing | 1.09Å | 1.10Å | |
| C22 | H37 | sing | 1.09Å | 1.10Å | |
| C23 | H38 | sing | 1.09Å | 1.10Å | |
| C23 | H39 | sing | 1.09Å | 1.10Å | |
| C23 | H40 | sing | 1.09Å | 1.10Å | |
| C24 | H41 | sing | 1.09Å | 1.10Å | |
| C24 | H43 | sing | 1.09Å | 1.10Å | |
| C24 | H42 | sing | 1.09Å | 1.10Å | |
| C2 | H25 | sing | 1.08Å | 1.08Å | |
| C3 | H26 | sing | 1.08Å | 1.08Å | |
| C6 | H27 | sing | 1.08Å | 1.08Å | |
| N9 | H28 | sing | 0.97Å | 1.00Å | |
| N14 | H31 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 121.6° | 119.9° |
| C2 | C1 | C7 | 119.7° | 120.1° |
| C1 | C2 | C3 | 119.9° | 120.0° |
| C1 | C2 | H25 | 120.0° | 120.0° |
| C6 | C1 | C7 | 118.6° | 120.1° |
| C1 | C6 | C5 | 118.6° | 119.8° |
| C1 | C6 | H27 | 120.7° | 120.1° |
| C1 | C7 | N8 | 178.9° | 180.0° |
| C2 | C3 | C4 | 118.7° | 120.2° |
| C3 | C2 | H25 | 120.0° | 120.0° |
| C2 | C3 | H26 | 120.7° | 119.9° |
| C3 | C4 | C5 | 120.2° | 120.2° |
| C3 | C4 | O10 | 126.3° | 119.9° |
| C4 | C3 | H26 | 120.6° | 120.0° |
| C5 | C4 | O10 | 113.5° | 119.9° |
| C4 | C5 | C6 | 121.0° | 120.0° |
| C4 | C5 | N9 | 115.8° | 120.0° |
| C4 | O10 | C11 | 118.0° | 117.0° |
| C6 | C5 | N9 | 123.1° | 120.0° |
| C5 | C6 | H27 | 120.7° | 120.1° |
| C5 | N9 | C19 | 125.0° | 120.0° |
| C5 | N9 | H28 | 117.5° | 120.0° |
| N9 | C19 | O20 | 120.8° | 120.0° |
| N9 | C19 | C21 | 114.5° | 120.0° |
| C19 | N9 | H28 | 117.5° | 120.0° |
| O10 | C11 | C12 | 113.8° | 109.5° |
| O10 | C11 | H30 | 108.4° | 109.5° |
| O10 | C11 | H29 | 108.4° | 109.4° |
| C11 | C12 | N13 | 123.9° | 125.6° |
| C11 | C12 | N16 | 125.8° | 125.6° |
| C12 | C11 | H30 | 108.4° | 109.5° |
| C12 | C11 | H29 | 108.4° | 109.4° |
| N13 | C12 | N16 | 109.9° | 108.8° |
| C12 | N13 | N14 | 105.8° | 108.1° |
| C12 | N16 | C15 | 106.6° | 108.3° |
| C12 | N16 | C18 | 129.4° | 125.8° |
| N13 | N14 | C15 | 113.5° | 107.3° |
| N13 | N14 | H31 | 123.2° | 126.4° |
| N14 | C15 | N16 | 104.2° | 107.4° |
| N14 | C15 | O17 | 127.6° | 126.3° |
| C15 | N14 | H31 | 123.3° | 126.3° |
| N16 | C15 | O17 | 128.3° | 126.3° |
| C15 | N16 | C18 | 123.9° | 125.8° |
| N16 | C18 | H32 | 109.5° | 109.5° |
| N16 | C18 | H34 | 109.5° | 109.5° |
| N16 | C18 | H33 | 109.5° | 109.5° |
| O20 | C19 | C21 | 124.7° | 120.0° |
| C19 | C21 | C22 | 107.1° | 109.5° |
| C19 | C21 | C23 | 111.4° | 109.5° |
| C19 | C21 | C24 | 107.1° | 109.5° |
| C22 | C21 | C23 | 110.1° | 109.5° |
| C22 | C21 | C24 | 112.3° | 109.4° |
| C21 | C22 | H36 | 109.5° | 109.4° |
| C21 | C22 | H35 | 109.5° | 109.5° |
| C21 | C22 | H37 | 109.5° | 109.5° |
| C23 | C21 | C24 | 108.7° | 109.5° |
| C21 | C23 | H38 | 109.5° | 109.5° |
| C21 | C23 | H39 | 109.4° | 109.5° |
| C21 | C23 | H40 | 109.4° | 109.5° |
| C21 | C24 | H41 | 109.5° | 109.5° |
| C21 | C24 | H43 | 109.4° | 109.5° |
| C21 | C24 | H42 | 109.5° | 109.4° |
| H30 | C11 | H29 | 109.4° | 109.5° |
| H32 | C18 | H34 | 109.4° | 109.4° |
| H32 | C18 | H33 | 109.5° | 109.5° |
| H34 | C18 | H33 | 109.5° | 109.5° |
| H36 | C22 | H35 | 109.5° | 109.5° |
| H36 | C22 | H37 | 109.4° | 109.4° |
| H35 | C22 | H37 | 109.5° | 109.5° |
| H38 | C23 | H39 | 109.4° | 109.4° |
| H38 | C23 | H40 | 109.5° | 109.5° |
| H39 | C23 | H40 | 109.5° | 109.5° |
| H41 | C24 | H43 | 109.5° | 109.5° |
| H41 | C24 | H42 | 109.4° | 109.5° |
| H43 | C24 | H42 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | C7 | 177.3° | 179.8° |
| C1 | C2 | C3 | H25 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.0° | 0.0° |
| C2 | C1 | C6 | C5 | 0.9° | 0.0° |
| C2 | C1 | C7 | N8 | 62.9° | 66.7° |
| C1 | C2 | C3 | H26 | 179.9° | 180.0° |
| C2 | C1 | C6 | H27 | 179.1° | 180.0° |
| C6 | C1 | C2 | C3 | 1.2° | 0.1° |
| C1 | C6 | C5 | C4 | 0.6° | 0.0° |
| C1 | C6 | C5 | H27 | 180.0° | 180.0° |
| C1 | C6 | C5 | N9 | 175.8° | 180.0° |
| C6 | C1 | C7 | N8 | 114.4° | 113.1° |
| C6 | C1 | C2 | H25 | 178.8° | 180.0° |
| C7 | C1 | C2 | C3 | 176.1° | 179.7° |
| C7 | C1 | C6 | C5 | 176.4° | 179.7° |
| C7 | C1 | C2 | H25 | 3.9° | 0.3° |
| C7 | C1 | C6 | H27 | 3.6° | 0.2° |
| C2 | C3 | C4 | H26 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 1.4° | 0.0° |
| C2 | C3 | C4 | O10 | 177.0° | 180.0° |
| C3 | C4 | C5 | O10 | 178.5° | 180.0° |
| C3 | C4 | C5 | C6 | 1.7° | 0.0° |
| C3 | C4 | C5 | N9 | 174.9° | 180.0° |
| C3 | C4 | O10 | C11 | 3.0° | 0.0° |
| C4 | C3 | C2 | H25 | 180.0° | 180.0° |
| C4 | C5 | C6 | N9 | 176.3° | 180.0° |
| C4 | C5 | N9 | C19 | 170.3° | 145.3° |
| C5 | C4 | O10 | C11 | 178.6° | 180.0° |
| C5 | C4 | C3 | H26 | 178.7° | 179.9° |
| C4 | C5 | C6 | H27 | 179.5° | 180.0° |
| C4 | C5 | N9 | H28 | 9.7° | 34.7° |
| O10 | C4 | C5 | C6 | 176.8° | 180.0° |
| O10 | C4 | C5 | N9 | 6.6° | 0.0° |
| C4 | O10 | C11 | C12 | 176.5° | 180.0° |
| C4 | O10 | C11 | H30 | 62.8° | 60.0° |
| C4 | O10 | C11 | H29 | 55.8° | 60.0° |
| O10 | C4 | C3 | H26 | 3.0° | 0.0° |
| C6 | C5 | N9 | C19 | 6.2° | 34.7° |
| C6 | C5 | N9 | H28 | 173.8° | 145.3° |
| C5 | N9 | C19 | H28 | 180.0° | 180.0° |
| C5 | N9 | C19 | O20 | 3.2° | 4.5° |
| C5 | N9 | C19 | C21 | 178.3° | 175.5° |
| N9 | C5 | C6 | H27 | 4.2° | 0.0° |
| N9 | C19 | O20 | C21 | 178.3° | 180.0° |
| N9 | C19 | C21 | C22 | 114.3° | 179.9° |
| N9 | C19 | C21 | C23 | 6.2° | 60.0° |
| N9 | C19 | C21 | C24 | 125.0° | 60.0° |
| O10 | C11 | C12 | H30 | 120.7° | 120.1° |
| O10 | C11 | C12 | H29 | 120.6° | 120.0° |
| O10 | C11 | C12 | N13 | 125.0° | 0.1° |
| O10 | C11 | C12 | N16 | 62.6° | 179.5° |
| O10 | C11 | H30 | H29 | 118.0° | 120.0° |
| C11 | C12 | N13 | N16 | 173.4° | 179.7° |
| C11 | C12 | N13 | N14 | 172.1° | 180.0° |
| C11 | C12 | N16 | C15 | 171.7° | 179.9° |
| C11 | C12 | N16 | C18 | 8.7° | 0.1° |
| C12 | C11 | H30 | H29 | 118.0° | 120.0° |
| C12 | N13 | N14 | C15 | 0.6° | 0.2° |
| N13 | C12 | N16 | C15 | 1.6° | 0.4° |
| N13 | C12 | N16 | C18 | 178.0° | 179.6° |
| N13 | C12 | C11 | H30 | 4.4° | 119.9° |
| N13 | C12 | C11 | H29 | 114.3° | 120.1° |
| C12 | N13 | N14 | H31 | 179.4° | 179.7° |
| N16 | C12 | N13 | N14 | 1.3° | 0.3° |
| C12 | N16 | C15 | N14 | 1.1° | 0.3° |
| C12 | N16 | C15 | C18 | 179.6° | 180.0° |
| C12 | N16 | C15 | O17 | 177.6° | 179.9° |
| N16 | C12 | C11 | H30 | 176.7° | 60.4° |
| N16 | C12 | C11 | H29 | 58.0° | 59.5° |
| C12 | N16 | C18 | H32 | 180.0° | 180.0° |
| C12 | N16 | C18 | H34 | 60.0° | 60.1° |
| C12 | N16 | C18 | H33 | 60.0° | 60.0° |
| N13 | N14 | C15 | H31 | 180.0° | 179.9° |
| N13 | N14 | C15 | N16 | 0.3° | 0.0° |
| N13 | N14 | C15 | O17 | 178.4° | 179.7° |
| N14 | C15 | N16 | O17 | 178.7° | 179.7° |
| N14 | C15 | N16 | C18 | 178.5° | 179.7° |
| C15 | N16 | C18 | H32 | 0.5° | 0.0° |
| C15 | N16 | C18 | H34 | 120.5° | 120.0° |
| C15 | N16 | C18 | H33 | 119.5° | 120.0° |
| N16 | C15 | N14 | H31 | 179.7° | 179.9° |
| O17 | C15 | N16 | C18 | 2.8° | 0.1° |
| O17 | C15 | N14 | H31 | 1.6° | 0.4° |
| N16 | C18 | H32 | H34 | 120.0° | 120.0° |
| N16 | C18 | H32 | H33 | 120.0° | 120.0° |
| N16 | C18 | H34 | H33 | 120.0° | 120.0° |
| O20 | C19 | C21 | C22 | 64.1° | 0.0° |
| O20 | C19 | C21 | C23 | 175.4° | 120.0° |
| O20 | C19 | C21 | C24 | 56.6° | 120.0° |
| O20 | C19 | N9 | H28 | 176.8° | 175.5° |
| C19 | C21 | C22 | C23 | 121.3° | 120.0° |
| C19 | C21 | C22 | C24 | 117.3° | 120.0° |
| C19 | C21 | C23 | C24 | 117.8° | 120.0° |
| C19 | C21 | C22 | H36 | 180.0° | 60.0° |
| C19 | C21 | C22 | H35 | 60.0° | 180.0° |
| C19 | C21 | C22 | H37 | 60.0° | 60.0° |
| C19 | C21 | C23 | H38 | 180.0° | 60.0° |
| C19 | C21 | C23 | H39 | 60.0° | 180.0° |
| C19 | C21 | C23 | H40 | 60.0° | 60.0° |
| C19 | C21 | C24 | H41 | 180.0° | 60.0° |
| C19 | C21 | C24 | H43 | 60.0° | 180.0° |
| C19 | C21 | C24 | H42 | 60.0° | 60.0° |
| C21 | C19 | N9 | H28 | 1.7° | 4.5° |
| C22 | C21 | C23 | C24 | 123.5° | 119.9° |
| C21 | C22 | H36 | H35 | 120.0° | 120.0° |
| C21 | C22 | H36 | H37 | 120.0° | 120.0° |
| C21 | C22 | H35 | H37 | 120.0° | 120.1° |
| C22 | C21 | C23 | H38 | 61.3° | 179.9° |
| C22 | C21 | C23 | H39 | 58.7° | 60.0° |
| C22 | C21 | C23 | H40 | 178.7° | 60.0° |
| C22 | C21 | C24 | H41 | 62.6° | 60.0° |
| C22 | C21 | C24 | H43 | 177.3° | 60.0° |
| C22 | C21 | C24 | H42 | 57.4° | 180.0° |
| C23 | C21 | C22 | H36 | 58.7° | 60.0° |
| C23 | C21 | C22 | H35 | 178.7° | 60.0° |
| C23 | C21 | C22 | H37 | 61.3° | 180.0° |
| C21 | C23 | H38 | H39 | 120.0° | 120.0° |
| C21 | C23 | H38 | H40 | 120.0° | 120.0° |
| C21 | C23 | H39 | H40 | 120.0° | 120.0° |
| C23 | C21 | C24 | H41 | 59.5° | 180.0° |
| C23 | C21 | C24 | H43 | 60.5° | 60.0° |
| C23 | C21 | C24 | H42 | 179.5° | 60.0° |
| C24 | C21 | C22 | H36 | 62.7° | 180.0° |
| C24 | C21 | C22 | H35 | 57.3° | 60.0° |
| C24 | C21 | C22 | H37 | 177.3° | 60.0° |
| C24 | C21 | C23 | H38 | 62.2° | 60.0° |
| C24 | C21 | C23 | H39 | 177.8° | 60.0° |
| C24 | C21 | C23 | H40 | 57.8° | 180.0° |
| C21 | C24 | H41 | H43 | 120.0° | 120.0° |
| C21 | C24 | H41 | H42 | 120.0° | 120.0° |
| C21 | C24 | H43 | H42 | 120.0° | 120.0° |
| H32 | C18 | H34 | H33 | 120.0° | 120.0° |
| H36 | C22 | H35 | H37 | 120.0° | 120.0° |
| H38 | C23 | H39 | H40 | 120.0° | 119.9° |
| H41 | C24 | H43 | H42 | 120.0° | 120.0° |
| H25 | C2 | C3 | H26 | 0.1° | 0.1° |
