A27
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | doub | 1.38Å | 1.41Å | Aromatic |
| C6 | C1 | sing | 1.38Å | 1.40Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | C2 | sing | 1.39Å | 1.41Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C12 | C3 | sing | 1.48Å | 1.41Å | Aromatic |
| C4 | C3 | doub | 1.39Å | 1.41Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | C12 | doub | 1.41Å | 1.42Å | Aromatic |
| C12 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C20 | C13 | sing | 1.48Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| N31 | C15 | sing | 1.37Å | 1.33Å | Aromatic |
| C15 | C16 | sing | 1.41Å | 1.39Å | Aromatic |
| C33 | C16 | sing | 1.46Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.40Å | 1.40Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C21 | C20 | doub | 1.39Å | 1.40Å | Aromatic |
| C20 | C25 | sing | 1.40Å | 1.40Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | C23 | doub | 1.39Å | 1.39Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| O30 | C23 | sing | 1.36Å | 1.36Å | |
| C23 | C24 | sing | 1.39Å | 1.40Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.40Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| O30 | HO30 | sing | 0.97Å | 0.95Å | |
| N31 | N32 | sing | 1.40Å | 1.24Å | Aromatic |
| N32 | C33 | doub | 1.31Å | 1.33Å | Aromatic |
| C33 | N34 | sing | 1.40Å | 1.34Å | |
| N34 | C35 | sing | 1.35Å | 1.34Å | |
| N34 | HN34 | sing | 0.97Å | 1.00Å | |
| C35 | C36 | sing | 1.51Å | 1.53Å | |
| C35 | O46 | doub | 1.21Å | 1.23Å | |
| C36 | C37 | sing | 1.53Å | 1.53Å | |
| C36 | H36 | sing | 1.09Å | 1.10Å | |
| C36 | H36A | sing | 1.09Å | 1.10Å | |
| C37 | C40 | sing | 1.53Å | 1.53Å | |
| C37 | H37 | sing | 1.09Å | 1.10Å | |
| C37 | H37A | sing | 1.09Å | 1.10Å | |
| C40 | H40 | sing | 1.09Å | 1.10Å | |
| C40 | H40A | sing | 1.09Å | 1.10Å | |
| C40 | H40B | sing | 1.09Å | 1.10Å | |
| N31 | HN31 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 119.5° | 120.1° |
| C2 | C1 | H1 | 120.3° | 119.9° |
| C1 | C2 | C3 | 120.8° | 119.9° |
| C1 | C2 | H2 | 119.6° | 120.1° |
| C6 | C1 | H1 | 120.3° | 120.0° |
| C1 | C6 | C5 | 120.0° | 120.3° |
| C1 | C6 | H6 | 120.0° | 119.9° |
| C3 | C2 | H2 | 119.6° | 120.1° |
| C2 | C3 | C12 | 121.7° | 120.1° |
| C2 | C3 | C4 | 118.8° | 119.8° |
| C12 | C3 | C4 | 119.4° | 120.1° |
| C3 | C12 | C13 | 123.9° | 119.9° |
| C3 | C12 | C17 | 117.3° | 119.9° |
| C3 | C4 | C5 | 120.6° | 119.9° |
| C3 | C4 | H4 | 119.7° | 120.1° |
| C5 | C4 | H4 | 119.7° | 120.1° |
| C4 | C5 | C6 | 120.2° | 120.1° |
| C4 | C5 | H5 | 119.9° | 119.9° |
| C6 | C5 | H5 | 119.9° | 119.9° |
| C5 | C6 | H6 | 120.0° | 119.9° |
| C13 | C12 | C17 | 118.7° | 120.1° |
| C12 | C13 | C14 | 119.3° | 120.2° |
| C12 | C13 | C20 | 124.5° | 119.9° |
| C12 | C17 | C16 | 121.4° | 119.7° |
| C12 | C17 | H17 | 119.3° | 120.2° |
| C14 | C13 | C20 | 116.3° | 119.9° |
| C13 | C14 | C15 | 121.1° | 119.9° |
| C13 | C14 | H14 | 119.5° | 120.0° |
| C13 | C20 | C21 | 117.4° | 120.1° |
| C13 | C20 | C25 | 122.4° | 120.1° |
| C15 | C14 | H14 | 119.4° | 120.1° |
| C14 | C15 | N31 | 132.1° | 133.3° |
| C14 | C15 | C16 | 120.1° | 119.9° |
| N31 | C15 | C16 | 107.8° | 106.8° |
| C15 | N31 | N32 | 110.6° | 109.2° |
| C15 | N31 | HN31 | 124.7° | 125.4° |
| C15 | C16 | C33 | 103.0° | 106.2° |
| C15 | C16 | C17 | 119.5° | 120.1° |
| C33 | C16 | C17 | 137.5° | 133.7° |
| C16 | C33 | N32 | 107.6° | 107.7° |
| C16 | C33 | N34 | 131.7° | 126.1° |
| C16 | C17 | H17 | 119.3° | 120.1° |
| C21 | C20 | C25 | 120.1° | 119.8° |
| C20 | C21 | C22 | 120.4° | 119.9° |
| C20 | C21 | H21 | 119.8° | 120.0° |
| C20 | C25 | C24 | 119.0° | 119.9° |
| C20 | C25 | H25 | 120.5° | 120.1° |
| C22 | C21 | H21 | 119.8° | 120.1° |
| C21 | C22 | C23 | 119.6° | 120.1° |
| C21 | C22 | H22 | 120.2° | 120.0° |
| C23 | C22 | H22 | 120.2° | 120.0° |
| C22 | C23 | O30 | 119.0° | 119.9° |
| C22 | C23 | C24 | 120.3° | 120.2° |
| O30 | C23 | C24 | 120.7° | 119.9° |
| C23 | O30 | HO30 | 109.5° | 114.0° |
| C23 | C24 | C25 | 120.3° | 120.1° |
| C23 | C24 | H24 | 119.9° | 120.0° |
| C25 | C24 | H24 | 119.8° | 119.9° |
| C24 | C25 | H25 | 120.5° | 120.1° |
| N31 | N32 | C33 | 110.9° | 110.1° |
| N32 | N31 | HN31 | 124.7° | 125.4° |
| N32 | C33 | N34 | 120.6° | 126.1° |
| C33 | N34 | C35 | 131.2° | 120.0° |
| C33 | N34 | HN34 | 114.4° | 120.1° |
| C35 | N34 | HN34 | 114.4° | 120.0° |
| N34 | C35 | C36 | 113.4° | 120.0° |
| N34 | C35 | O46 | 126.6° | 120.0° |
| C36 | C35 | O46 | 120.0° | 120.0° |
| C35 | C36 | C37 | 110.8° | 109.4° |
| C35 | C36 | H36 | 109.0° | 109.5° |
| C35 | C36 | H36A | 109.0° | 109.5° |
| C37 | C36 | H36 | 109.0° | 109.5° |
| C37 | C36 | H36A | 109.0° | 109.5° |
| C36 | C37 | C40 | 111.3° | 109.5° |
| C36 | C37 | H37 | 108.9° | 109.5° |
| C36 | C37 | H37A | 108.9° | 109.5° |
| H36 | C36 | H36A | 109.9° | 109.5° |
| C40 | C37 | H37 | 108.9° | 109.5° |
| C40 | C37 | H37A | 108.9° | 109.5° |
| C37 | C40 | H40 | 109.5° | 109.5° |
| C37 | C40 | H40A | 109.5° | 109.4° |
| C37 | C40 | H40B | 109.5° | 109.5° |
| H37 | C37 | H37A | 110.0° | 109.4° |
| H40 | C40 | H40A | 109.5° | 109.4° |
| H40 | C40 | H40B | 109.5° | 109.5° |
| H40A | C40 | H40B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C12 | 179.1° | 180.0° |
| C1 | C2 | C3 | C4 | 2.0° | 0.0° |
| C2 | C1 | C6 | C5 | 0.1° | 0.5° |
| C2 | C1 | C6 | H6 | 179.9° | 180.0° |
| C6 | C1 | C2 | C3 | 1.1° | 0.2° |
| C6 | C1 | C2 | H2 | 178.9° | 179.8° |
| C1 | C6 | C5 | C4 | 0.5° | 0.5° |
| C1 | C6 | C5 | H6 | 180.0° | 179.5° |
| C1 | C6 | C5 | H5 | 179.5° | 179.7° |
| H1 | C1 | C2 | C3 | 178.9° | 179.9° |
| H1 | C1 | C2 | H2 | 1.1° | 0.0° |
| H1 | C1 | C6 | C5 | 179.8° | 179.8° |
| H1 | C1 | C6 | H6 | 0.1° | 0.2° |
| C2 | C3 | C12 | C4 | 177.1° | 180.0° |
| C2 | C3 | C4 | C5 | 1.7° | 0.0° |
| C2 | C3 | C4 | H4 | 178.3° | 180.0° |
| C2 | C3 | C12 | C13 | 119.9° | 130.3° |
| C2 | C3 | C12 | C17 | 63.7° | 50.0° |
| H2 | C2 | C3 | C12 | 0.9° | 0.0° |
| H2 | C2 | C3 | C4 | 178.0° | 180.0° |
| C12 | C3 | C4 | C5 | 178.9° | 180.0° |
| C12 | C3 | C4 | H4 | 1.1° | 0.0° |
| C3 | C12 | C13 | C17 | 176.3° | 179.7° |
| C3 | C12 | C13 | C14 | 176.4° | 180.0° |
| C3 | C12 | C13 | C20 | 3.6° | 0.0° |
| C3 | C12 | C17 | C16 | 176.4° | 179.7° |
| C3 | C12 | C17 | H17 | 3.6° | 0.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.4° | 0.2° |
| C3 | C4 | C5 | H5 | 179.6° | 180.0° |
| C4 | C3 | C12 | C13 | 63.0° | 49.8° |
| C4 | C3 | C12 | C17 | 113.4° | 130.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.8° |
| C4 | C5 | C6 | H6 | 179.5° | 180.0° |
| H4 | C4 | C5 | C6 | 179.6° | 179.8° |
| H4 | C4 | C5 | H5 | 0.4° | 0.0° |
| H5 | C5 | C6 | H6 | 0.5° | 0.2° |
| C12 | C13 | C14 | C20 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.2° | 0.1° |
| C12 | C13 | C14 | H14 | 179.8° | 180.0° |
| C13 | C12 | C17 | C16 | 0.2° | 0.6° |
| C13 | C12 | C17 | H17 | 179.8° | 179.7° |
| C12 | C13 | C20 | C21 | 139.2° | 49.7° |
| C12 | C13 | C20 | C25 | 43.4° | 130.0° |
| C17 | C12 | C13 | C14 | 0.1° | 0.2° |
| C17 | C12 | C13 | C20 | 179.9° | 179.7° |
| C12 | C17 | C16 | C15 | 0.8° | 0.5° |
| C12 | C17 | C16 | C33 | 178.8° | 179.8° |
| C12 | C17 | C16 | H17 | 180.0° | 179.7° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C13 | C14 | C15 | N31 | 178.5° | 180.0° |
| C13 | C14 | C15 | C16 | 0.8° | 0.1° |
| C14 | C13 | C20 | C21 | 40.9° | 130.3° |
| C14 | C13 | C20 | C25 | 136.6° | 50.0° |
| C20 | C13 | C14 | C15 | 179.7° | 180.0° |
| C20 | C13 | C14 | H14 | 0.2° | 0.1° |
| C13 | C20 | C21 | C25 | 177.5° | 179.7° |
| C13 | C20 | C21 | C22 | 178.1° | 180.0° |
| C13 | C20 | C21 | H21 | 1.9° | 0.1° |
| C13 | C20 | C25 | C24 | 177.5° | 179.7° |
| C13 | C20 | C25 | H25 | 2.5° | 0.0° |
| C14 | C15 | N31 | C16 | 177.9° | 179.9° |
| C14 | C15 | C16 | C33 | 178.6° | 180.0° |
| C14 | C15 | C16 | C17 | 1.1° | 0.2° |
| C14 | C15 | N31 | N32 | 178.7° | 179.9° |
| C14 | C15 | N31 | HN31 | 1.3° | 0.0° |
| H14 | C14 | C15 | N31 | 1.5° | 0.1° |
| H14 | C14 | C15 | C16 | 179.2° | 180.0° |
| N31 | C15 | C16 | C33 | 0.4° | 0.0° |
| N31 | C15 | C16 | C17 | 179.3° | 179.7° |
| C15 | N31 | N32 | HN31 | 180.0° | 180.0° |
| C15 | N31 | N32 | C33 | 0.8° | 0.0° |
| C15 | C16 | C33 | C17 | 179.6° | 179.7° |
| C15 | C16 | C17 | H17 | 179.2° | 179.7° |
| C16 | C15 | N31 | N32 | 0.7° | 0.0° |
| C15 | C16 | C33 | N32 | 0.0° | 0.0° |
| C15 | C16 | C33 | N34 | 177.9° | 180.0° |
| C16 | C15 | N31 | HN31 | 179.2° | 180.0° |
| C33 | C16 | C17 | H17 | 1.2° | 0.1° |
| C16 | C33 | N32 | N31 | 0.5° | 0.0° |
| C16 | C33 | N32 | N34 | 178.2° | 179.9° |
| C16 | C33 | N34 | C35 | 3.1° | 180.0° |
| C16 | C33 | N34 | HN34 | 176.9° | 0.1° |
| C17 | C16 | C33 | N32 | 179.6° | 179.6° |
| C17 | C16 | C33 | N34 | 1.7° | 0.3° |
| C20 | C21 | C22 | H21 | 180.0° | 179.9° |
| C20 | C21 | C22 | C23 | 2.3° | 0.0° |
| C20 | C21 | C22 | H22 | 177.7° | 180.0° |
| C21 | C20 | C25 | C24 | 5.1° | 0.6° |
| C21 | C20 | C25 | H25 | 174.9° | 179.7° |
| C25 | C20 | C21 | C22 | 4.4° | 0.3° |
| C25 | C20 | C21 | H21 | 175.6° | 179.8° |
| C20 | C25 | C24 | C23 | 3.9° | 0.6° |
| C20 | C25 | C24 | H25 | 180.0° | 179.7° |
| C20 | C25 | C24 | H24 | 176.1° | 179.7° |
| C21 | C22 | C23 | H22 | 180.0° | 180.0° |
| C21 | C22 | C23 | O30 | 178.4° | 180.0° |
| C21 | C22 | C23 | C24 | 1.1° | 0.1° |
| H21 | C21 | C22 | C23 | 177.7° | 179.9° |
| H21 | C21 | C22 | H22 | 2.3° | 0.0° |
| C22 | C23 | O30 | C24 | 179.5° | 179.9° |
| C22 | C23 | C24 | C25 | 1.9° | 0.4° |
| C22 | C23 | C24 | H24 | 178.1° | 180.0° |
| C22 | C23 | O30 | HO30 | 180.0° | 90.0° |
| H22 | C22 | C23 | O30 | 1.6° | 0.0° |
| H22 | C22 | C23 | C24 | 178.9° | 179.9° |
| O30 | C23 | C24 | C25 | 177.6° | 179.7° |
| O30 | C23 | C24 | H24 | 2.4° | 0.0° |
| C23 | C24 | C25 | H24 | 180.0° | 179.7° |
| C23 | C24 | C25 | H25 | 176.1° | 179.7° |
| C24 | C23 | O30 | HO30 | 0.5° | 90.1° |
| H24 | C24 | C25 | H25 | 3.9° | 0.0° |
| N31 | N32 | C33 | N34 | 177.7° | 180.0° |
| N32 | C33 | N34 | C35 | 174.6° | 0.1° |
| N32 | C33 | N34 | HN34 | 5.4° | 180.0° |
| C33 | N32 | N31 | HN31 | 179.2° | 180.0° |
| C33 | N34 | C35 | HN34 | 180.0° | 179.9° |
| C33 | N34 | C35 | C36 | 177.9° | 180.0° |
| C33 | N34 | C35 | O46 | 2.6° | 0.1° |
| N34 | C35 | C36 | O46 | 179.5° | 179.9° |
| N34 | C35 | C36 | C37 | 73.9° | 180.0° |
| N34 | C35 | C36 | H36 | 46.1° | 60.0° |
| N34 | C35 | C36 | H36A | 166.0° | 60.0° |
| HN34 | N34 | C35 | C36 | 2.1° | 0.1° |
| HN34 | N34 | C35 | O46 | 177.4° | 180.0° |
| C35 | C36 | C37 | H36 | 120.0° | 120.0° |
| C35 | C36 | C37 | H36A | 120.0° | 120.0° |
| C35 | C36 | H36 | H36A | 119.4° | 120.0° |
| C35 | C36 | C37 | C40 | 162.4° | 180.0° |
| C35 | C36 | C37 | H37 | 42.4° | 60.0° |
| C35 | C36 | C37 | H37A | 77.6° | 60.0° |
| O46 | C35 | C36 | C37 | 105.6° | 0.0° |
| O46 | C35 | C36 | H36 | 134.4° | 120.0° |
| O46 | C35 | C36 | H36A | 14.5° | 120.0° |
| C37 | C36 | H36 | H36A | 119.4° | 120.0° |
| C36 | C37 | C40 | H37 | 120.0° | 120.0° |
| C36 | C37 | C40 | H37A | 120.0° | 120.0° |
| C36 | C37 | H37 | H37A | 119.3° | 120.0° |
| C36 | C37 | C40 | H40 | 180.0° | 180.0° |
| C36 | C37 | C40 | H40A | 60.0° | 60.1° |
| C36 | C37 | C40 | H40B | 60.0° | 60.0° |
| H36 | C36 | C37 | C40 | 77.6° | 60.1° |
| H36 | C36 | C37 | H37 | 162.4° | 180.0° |
| H36 | C36 | C37 | H37A | 42.4° | 60.0° |
| H36A | C36 | C37 | C40 | 42.4° | 60.0° |
| H36A | C36 | C37 | H37 | 77.7° | 60.0° |
| H36A | C36 | C37 | H37A | 162.4° | 180.0° |
| C40 | C37 | H37 | H37A | 119.3° | 120.0° |
| C37 | C40 | H40 | H40A | 120.0° | 119.9° |
| C37 | C40 | H40 | H40B | 120.0° | 120.1° |
| C37 | C40 | H40A | H40B | 120.0° | 120.1° |
| H37 | C37 | C40 | H40 | 60.0° | 60.0° |
| H37 | C37 | C40 | H40A | 180.0° | 179.9° |
| H37 | C37 | C40 | H40B | 60.0° | 60.1° |
| H37A | C37 | C40 | H40 | 60.0° | 59.9° |
| H37A | C37 | C40 | H40A | 60.0° | 60.0° |
| H37A | C37 | C40 | H40B | 180.0° | NaN° |
| H40 | C40 | H40A | H40B | 120.0° | 120.0° |
