JQQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C12 | sing | 1.51Å | 1.50Å | |
| C15 | C13 | sing | 1.51Å | 1.53Å | |
| C22 | C20 | sing | 1.54Å | 1.53Å | |
| C12 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.42Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | C23 | sing | 1.53Å | 1.53Å | |
| C20 | C11 | sing | 1.50Å | 1.53Å | |
| C20 | C21 | sing | 1.53Å | 1.56Å | |
| C11 | C08 | sing | 1.39Å | 1.43Å | Aromatic |
| C14 | C09 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C19 | sing | 1.52Å | 1.51Å | |
| C08 | C09 | doub | 1.40Å | 1.36Å | Aromatic |
| C08 | N07 | sing | 1.41Å | 1.42Å | |
| C09 | N10 | sing | 1.40Å | 1.43Å | |
| N07 | C19 | sing | 1.46Å | 1.48Å | |
| N07 | C04 | sing | 1.41Å | 1.40Å | |
| C19 | C36 | sing | 1.54Å | 1.51Å | |
| F45 | C36 | sing | 1.40Å | 1.38Å | |
| O33 | C25 | sing | 1.43Å | 1.42Å | |
| N10 | C18 | sing | 1.46Å | 1.46Å | |
| N10 | C05 | sing | 1.39Å | 1.36Å | |
| C36 | C37 | sing | 1.53Å | 1.34Å | |
| C04 | C05 | doub | 1.39Å | 1.40Å | |
| C04 | C03 | sing | 1.40Å | 1.39Å | |
| C18 | C25 | sing | 1.53Å | 1.54Å | |
| C25 | C26 | sing | 1.53Å | 1.51Å | |
| C05 | N06 | sing | 1.34Å | 1.34Å | |
| O24 | C03 | doub | 1.22Å | 1.26Å | |
| C26 | C27 | sing | 1.53Å | 1.51Å | |
| C26 | O34 | sing | 1.43Å | 1.45Å | |
| C03 | N02 | sing | 1.35Å | 1.38Å | |
| C27 | O35 | sing | 1.43Å | 1.44Å | |
| C27 | C43 | sing | 1.53Å | 1.52Å | |
| C37 | C38 | sing | 1.51Å | 1.36Å | |
| N06 | C01 | doub | 1.31Å | 1.33Å | |
| O28 | C43 | sing | 1.43Å | 1.47Å | |
| O28 | P29 | sing | 1.61Å | 1.60Å | |
| C39 | C38 | doub | 1.38Å | 1.41Å | Aromatic |
| C39 | C40 | sing | 1.38Å | 1.34Å | Aromatic |
| C38 | C42 | sing | 1.38Å | 1.49Å | Aromatic |
| N02 | C01 | sing | 1.36Å | 1.36Å | |
| C01 | O17 | sing | 1.35Å | 1.30Å | |
| C40 | C44 | doub | 1.38Å | 1.35Å | Aromatic |
| O30 | P29 | doub | 1.48Å | 1.52Å | |
| P29 | O32 | sing | 1.61Å | 1.53Å | |
| P29 | O31 | sing | 1.61Å | 1.49Å | |
| C42 | C41 | doub | 1.38Å | 1.31Å | Aromatic |
| C44 | C41 | sing | 1.38Å | 1.41Å | Aromatic |
| C36 | H1 | sing | 1.09Å | 1.10Å | |
| C37 | H2 | sing | 1.09Å | 1.10Å | |
| C37 | H3 | sing | 1.09Å | 1.10Å | |
| C42 | H4 | sing | 1.08Å | 1.08Å | |
| C41 | H5 | sing | 1.08Å | 1.08Å | |
| C44 | H6 | sing | 1.08Å | 1.08Å | |
| C40 | H7 | sing | 1.08Å | 1.08Å | |
| C39 | H8 | sing | 1.08Å | 1.08Å | |
| C19 | H9 | sing | 1.09Å | 1.10Å | |
| N02 | H10 | sing | 0.97Å | 1.00Å | |
| C21 | H11 | sing | 1.10Å | 1.10Å | |
| C21 | H12 | sing | 1.09Å | 1.10Å | |
| C22 | H13 | sing | 1.09Å | 1.10Å | |
| C22 | H14 | sing | 1.09Å | 1.10Å | |
| C22 | H15 | sing | 1.09Å | 1.10Å | |
| C23 | H16 | sing | 1.09Å | 1.10Å | |
| C23 | H17 | sing | 1.09Å | 1.10Å | |
| C23 | H18 | sing | 1.09Å | 1.10Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| C16 | H20 | sing | 1.09Å | 1.10Å | |
| C16 | H21 | sing | 1.09Å | 1.10Å | |
| C15 | H22 | sing | 1.09Å | 1.10Å | |
| C15 | H23 | sing | 1.09Å | 1.10Å | |
| C15 | H24 | sing | 1.09Å | 1.10Å | |
| C14 | H25 | sing | 1.08Å | 1.08Å | |
| C18 | H27 | sing | 1.09Å | 1.10Å | |
| C18 | H28 | sing | 1.09Å | 1.10Å | |
| C25 | H29 | sing | 1.09Å | 1.10Å | |
| O33 | H30 | sing | 0.97Å | 0.95Å | |
| C26 | H31 | sing | 1.09Å | 1.10Å | |
| O34 | H32 | sing | 0.97Å | 0.95Å | |
| C27 | H33 | sing | 1.09Å | 1.10Å | |
| O35 | H34 | sing | 0.97Å | 0.95Å | |
| C43 | H35 | sing | 1.09Å | 1.10Å | |
| C43 | H36 | sing | 1.09Å | 1.10Å | |
| O31 | H37 | sing | 0.97Å | 0.95Å | |
| O32 | H38 | sing | 0.97Å | 0.95Å | |
| O17 | H26 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C12 | C13 | 117.9° | 115.3° |
| C16 | C12 | C11 | 123.3° | 124.2° |
| C12 | C16 | H19 | 109.5° | 109.5° |
| C12 | C16 | H20 | 109.4° | 109.5° |
| C12 | C16 | H21 | 109.5° | 109.5° |
| C15 | C13 | C12 | 120.7° | 119.2° |
| C15 | C13 | C14 | 118.3° | 120.0° |
| C13 | C15 | H22 | 109.5° | 109.5° |
| C13 | C15 | H23 | 109.4° | 109.5° |
| C13 | C15 | H24 | 109.5° | 109.4° |
| C22 | C20 | C23 | 106.2° | 109.5° |
| C22 | C20 | C11 | 118.0° | 111.9° |
| C22 | C20 | C21 | 105.0° | 105.5° |
| C20 | C22 | H13 | 109.5° | 109.4° |
| C20 | C22 | H14 | 109.5° | 109.4° |
| C20 | C22 | H15 | 109.5° | 109.5° |
| C13 | C12 | C11 | 118.7° | 120.4° |
| C12 | C13 | C14 | 121.0° | 120.9° |
| C12 | C11 | C20 | 128.2° | 124.1° |
| C12 | C11 | C08 | 118.1° | 117.8° |
| C13 | C14 | C09 | 120.8° | 119.1° |
| C13 | C14 | H25 | 119.6° | 119.3° |
| C23 | C20 | C11 | 108.9° | 110.5° |
| C23 | C20 | C21 | 111.7° | 109.4° |
| C20 | C23 | H16 | 109.5° | 109.5° |
| C20 | C23 | H17 | 109.5° | 109.5° |
| C20 | C23 | H18 | 109.5° | 109.4° |
| C11 | C20 | C21 | 107.1° | 110.0° |
| C20 | C11 | C08 | 113.7° | 118.0° |
| C20 | C21 | C19 | 114.4° | 112.1° |
| C20 | C21 | H11 | 108.2° | 108.5° |
| C20 | C21 | H12 | 108.2° | 108.7° |
| C11 | C08 | C09 | 122.1° | 120.9° |
| C11 | C08 | N07 | 118.2° | 121.1° |
| C14 | C09 | C08 | 119.1° | 119.6° |
| C14 | C09 | N10 | 120.6° | 120.4° |
| C09 | C14 | H25 | 119.6° | 121.6° |
| C21 | C19 | N07 | 111.7° | 110.9° |
| C21 | C19 | C36 | 118.9° | 108.2° |
| C21 | C19 | H9 | 108.1° | 110.1° |
| C19 | C21 | H11 | 108.2° | 109.5° |
| C19 | C21 | H12 | 108.2° | 109.8° |
| C09 | C08 | N07 | 119.7° | 117.8° |
| C08 | C09 | N10 | 120.3° | 119.9° |
| C08 | N07 | C19 | 116.9° | 121.6° |
| C08 | N07 | C04 | 117.4° | 118.3° |
| C09 | N10 | C18 | 123.1° | 121.8° |
| C09 | N10 | C05 | 118.5° | 118.7° |
| C19 | N07 | C04 | 118.3° | 120.1° |
| N07 | C19 | C36 | 100.9° | 109.2° |
| N07 | C19 | H9 | 108.5° | 109.9° |
| N07 | C04 | C05 | 120.0° | 118.9° |
| N07 | C04 | C03 | 120.8° | 122.8° |
| C19 | C36 | F45 | 110.3° | 109.5° |
| C19 | C36 | C37 | 125.8° | 109.5° |
| C19 | C36 | H1 | 97.3° | 109.5° |
| C36 | C19 | H9 | 108.2° | 108.4° |
| F45 | C36 | C37 | 118.3° | 109.5° |
| F45 | C36 | H1 | 98.0° | 109.4° |
| O33 | C25 | C18 | 110.6° | 109.5° |
| O33 | C25 | C26 | 109.5° | 109.5° |
| O33 | C25 | H29 | 109.3° | 109.5° |
| C25 | O33 | H30 | 109.5° | 114.0° |
| C18 | N10 | C05 | 118.3° | 119.5° |
| N10 | C18 | C25 | 114.6° | 109.5° |
| N10 | C18 | H27 | 108.2° | 109.5° |
| N10 | C18 | H28 | 108.2° | 109.5° |
| N10 | C05 | C04 | 120.1° | 119.2° |
| N10 | C05 | N06 | 116.8° | 120.8° |
| C36 | C37 | C38 | 130.2° | 109.5° |
| C37 | C36 | H1 | 98.3° | 109.5° |
| C36 | C37 | H2 | 104.0° | 109.5° |
| C36 | C37 | H3 | 104.1° | 109.4° |
| C05 | C04 | C03 | 119.1° | 118.3° |
| C04 | C05 | N06 | 123.0° | 120.0° |
| C04 | C03 | O24 | 126.7° | 121.8° |
| C04 | C03 | N02 | 115.9° | 118.6° |
| C18 | C25 | C26 | 111.4° | 109.5° |
| C25 | C18 | H27 | 108.2° | 109.5° |
| C25 | C18 | H28 | 108.2° | 109.5° |
| C18 | C25 | H29 | 107.8° | 109.5° |
| C25 | C26 | C27 | 112.8° | 109.5° |
| C25 | C26 | O34 | 106.6° | 109.5° |
| C26 | C25 | H29 | 108.2° | 109.5° |
| C25 | C26 | H31 | 108.6° | 109.5° |
| C05 | N06 | C01 | 117.2° | 120.6° |
| O24 | C03 | N02 | 117.4° | 119.6° |
| C27 | C26 | O34 | 110.6° | 109.4° |
| C26 | C27 | O35 | 107.8° | 109.5° |
| C26 | C27 | C43 | 113.1° | 109.5° |
| C27 | C26 | H31 | 108.6° | 109.4° |
| C26 | C27 | H33 | 108.2° | 109.5° |
| O34 | C26 | H31 | 109.5° | 109.5° |
| C26 | O34 | H32 | 109.5° | 114.0° |
| C03 | N02 | C01 | 121.9° | 120.3° |
| C03 | N02 | H10 | 119.0° | 119.8° |
| O35 | C27 | C43 | 110.1° | 109.4° |
| O35 | C27 | H33 | 109.3° | 109.5° |
| C27 | O35 | H34 | 109.5° | 114.0° |
| C27 | C43 | O28 | 108.0° | 109.5° |
| C43 | C27 | H33 | 108.2° | 109.5° |
| C27 | C43 | H35 | 109.8° | 109.4° |
| C27 | C43 | H36 | 109.8° | 109.5° |
| C37 | C38 | C39 | 128.9° | 120.0° |
| C37 | C38 | C42 | 117.1° | 120.0° |
| C38 | C37 | H2 | 104.1° | 109.5° |
| C38 | C37 | H3 | 104.1° | 109.5° |
| N06 | C01 | N02 | 122.8° | 121.5° |
| N06 | C01 | O17 | 120.4° | 119.1° |
| C43 | O28 | P29 | 120.3° | 123.0° |
| O28 | C43 | H35 | 109.9° | 109.5° |
| O28 | C43 | H36 | 109.9° | 109.5° |
| O28 | P29 | O30 | 102.0° | 109.4° |
| O28 | P29 | O32 | 105.1° | 109.5° |
| O28 | P29 | O31 | 108.5° | 109.5° |
| C38 | C39 | C40 | 125.7° | 120.0° |
| C39 | C38 | C42 | 113.0° | 120.0° |
| C38 | C39 | H8 | 117.2° | 120.0° |
| C39 | C40 | C44 | 118.5° | 120.0° |
| C39 | C40 | H7 | 120.8° | 120.0° |
| C40 | C39 | H8 | 117.1° | 120.0° |
| C38 | C42 | C41 | 119.8° | 120.0° |
| C38 | C42 | H4 | 120.1° | 120.0° |
| N02 | C01 | O17 | 116.7° | 119.3° |
| C01 | N02 | H10 | 119.1° | 120.0° |
| C01 | O17 | H26 | 109.5° | 114.0° |
| C40 | C44 | C41 | 120.4° | 119.9° |
| C40 | C44 | H6 | 119.8° | 120.0° |
| C44 | C40 | H7 | 120.8° | 120.0° |
| O30 | P29 | O32 | 111.0° | 109.5° |
| O30 | P29 | O31 | 116.4° | 109.5° |
| O32 | P29 | O31 | 112.5° | 109.5° |
| P29 | O32 | H38 | 109.5° | 114.0° |
| P29 | O31 | H37 | 109.5° | 114.0° |
| C42 | C41 | C44 | 122.5° | 120.0° |
| C41 | C42 | H4 | 120.1° | 120.0° |
| C42 | C41 | H5 | 118.8° | 120.0° |
| C44 | C41 | H5 | 118.7° | 120.0° |
| C41 | C44 | H6 | 119.8° | 120.1° |
| H2 | C37 | H3 | 109.5° | 109.5° |
| H11 | C21 | H12 | 109.4° | 108.2° |
| H13 | C22 | H14 | 109.5° | 109.5° |
| H13 | C22 | H15 | 109.4° | 109.4° |
| H14 | C22 | H15 | 109.5° | 109.5° |
| H16 | C23 | H17 | 109.5° | 109.5° |
| H16 | C23 | H18 | 109.5° | 109.5° |
| H17 | C23 | H18 | 109.5° | 109.4° |
| H19 | C16 | H20 | 109.5° | 109.4° |
| H19 | C16 | H21 | 109.5° | 109.4° |
| H20 | C16 | H21 | 109.5° | 109.5° |
| H22 | C15 | H23 | 109.5° | 109.4° |
| H22 | C15 | H24 | 109.5° | 109.5° |
| H23 | C15 | H24 | 109.5° | 109.5° |
| H27 | C18 | H28 | 109.5° | 109.4° |
| H35 | C43 | H36 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C12 | C13 | C15 | 5.5° | 10.0° |
| C16 | C12 | C13 | C11 | 177.4° | 175.9° |
| C16 | C12 | C13 | C14 | 174.6° | 169.9° |
| C16 | C12 | C11 | C20 | 0.4° | 14.3° |
| C16 | C12 | C11 | C08 | 177.2° | 162.1° |
| C12 | C16 | H19 | H20 | 120.0° | 120.0° |
| C12 | C16 | H19 | H21 | 120.0° | 120.0° |
| C12 | C16 | H20 | H21 | 120.0° | 120.1° |
| C15 | C13 | C12 | C14 | 179.9° | 179.9° |
| C15 | C13 | C12 | C11 | 177.1° | 174.1° |
| C15 | C13 | C14 | C09 | 174.1° | 176.8° |
| C13 | C15 | H22 | H23 | 120.0° | 120.0° |
| C13 | C15 | H22 | H24 | 120.0° | 120.0° |
| C13 | C15 | H23 | H24 | 120.0° | 120.0° |
| C15 | C13 | C14 | H25 | 5.9° | 2.9° |
| C22 | C20 | C11 | C12 | 15.0° | 40.6° |
| C22 | C20 | C23 | C11 | 128.0° | 123.7° |
| C22 | C20 | C23 | C21 | 113.9° | 115.1° |
| C22 | C20 | C11 | C21 | 117.9° | 116.9° |
| C22 | C20 | C11 | C08 | 167.4° | 142.9° |
| C22 | C20 | C21 | C19 | 179.3° | 176.9° |
| C22 | C20 | C21 | H11 | 58.5° | 55.8° |
| C22 | C20 | C21 | H12 | 60.0° | 61.6° |
| C20 | C22 | H13 | H14 | 120.0° | 120.0° |
| C20 | C22 | H13 | H15 | 120.0° | 120.0° |
| C20 | C22 | H14 | H15 | 120.0° | 120.0° |
| C22 | C20 | C23 | H16 | 180.0° | 63.8° |
| C22 | C20 | C23 | H17 | 60.0° | 56.3° |
| C22 | C20 | C23 | H18 | 60.0° | 176.2° |
| C13 | C12 | C11 | C20 | 177.6° | 170.2° |
| C13 | C12 | C11 | C08 | 0.1° | 13.3° |
| C12 | C13 | C14 | C09 | 5.9° | 3.1° |
| C13 | C12 | C16 | H19 | 91.2° | 90.0° |
| C13 | C12 | C16 | H20 | 148.8° | 150.0° |
| C13 | C12 | C16 | H21 | 28.8° | 30.0° |
| C12 | C13 | C15 | H22 | 90.0° | 90.0° |
| C12 | C13 | C15 | H23 | 150.0° | 150.0° |
| C12 | C13 | C15 | H24 | 30.0° | 30.0° |
| C12 | C13 | C14 | H25 | 174.2° | 177.2° |
| C11 | C12 | C13 | C14 | 2.8° | 6.0° |
| C12 | C11 | C20 | C23 | 106.1° | 81.7° |
| C12 | C11 | C20 | C08 | 177.6° | 176.5° |
| C12 | C11 | C20 | C21 | 132.9° | 157.5° |
| C12 | C11 | C08 | C09 | 0.4° | 12.1° |
| C12 | C11 | C08 | N07 | 179.6° | 163.7° |
| C11 | C12 | C16 | H19 | 91.5° | 94.3° |
| C11 | C12 | C16 | H20 | 28.5° | 25.7° |
| C11 | C12 | C16 | H21 | 148.5° | 145.7° |
| C13 | C14 | C09 | H25 | 180.0° | 179.7° |
| C13 | C14 | C09 | C08 | 6.0° | 4.3° |
| C13 | C14 | C09 | N10 | 174.1° | 172.6° |
| C14 | C13 | C15 | H22 | 90.0° | 89.9° |
| C14 | C13 | C15 | H23 | 30.0° | 30.1° |
| C14 | C13 | C15 | H24 | 150.0° | 150.1° |
| C23 | C20 | C11 | C21 | 120.9° | 120.8° |
| C23 | C20 | C11 | C08 | 71.5° | 94.8° |
| C23 | C20 | C21 | C19 | 64.6° | 65.5° |
| C23 | C20 | C21 | H11 | 56.2° | 173.4° |
| C23 | C20 | C21 | H12 | 174.7° | 56.0° |
| C23 | C20 | C22 | H13 | 180.0° | 60.0° |
| C23 | C20 | C22 | H14 | 60.0° | 180.0° |
| C23 | C20 | C22 | H15 | 60.0° | 60.0° |
| C20 | C23 | H16 | H17 | 120.0° | 120.0° |
| C20 | C23 | H16 | H18 | 120.0° | 120.0° |
| C20 | C23 | H17 | H18 | 120.0° | 119.9° |
| C11 | C20 | C21 | C19 | 54.6° | 56.0° |
| C20 | C11 | C08 | C09 | 178.2° | 171.2° |
| C20 | C11 | C08 | N07 | 2.5° | 13.0° |
| C11 | C20 | C21 | H11 | 175.4° | 65.0° |
| C11 | C20 | C21 | H12 | 66.1° | 177.5° |
| C11 | C20 | C22 | H13 | 57.5° | 62.9° |
| C11 | C20 | C22 | H14 | 177.5° | 57.1° |
| C11 | C20 | C22 | H15 | 62.5° | 177.1° |
| C11 | C20 | C23 | H16 | 52.0° | 59.9° |
| C11 | C20 | C23 | H17 | 68.1° | 180.0° |
| C11 | C20 | C23 | H18 | 171.9° | 60.1° |
| C21 | C20 | C11 | C08 | 49.5° | 26.1° |
| C20 | C21 | C19 | H11 | 120.7° | 120.5° |
| C20 | C21 | C19 | H12 | 120.7° | 120.9° |
| C20 | C21 | C19 | N07 | 12.5° | 46.7° |
| C20 | C21 | C19 | C36 | 129.5° | 166.4° |
| C20 | C21 | C19 | H9 | 106.7° | 75.2° |
| C20 | C21 | H11 | H12 | 117.7° | 117.8° |
| C21 | C20 | C22 | H13 | 61.6° | 177.5° |
| C21 | C20 | C22 | H14 | 58.5° | 62.5° |
| C21 | C20 | C22 | H15 | 178.4° | 57.6° |
| C21 | C20 | C23 | H16 | 66.1° | 178.9° |
| C21 | C20 | C23 | H17 | 173.9° | 58.8° |
| C21 | C20 | C23 | H18 | 53.9° | 61.1° |
| C11 | C08 | C09 | C14 | 3.2° | 3.3° |
| C11 | C08 | C09 | N07 | 179.3° | 175.9° |
| C11 | C08 | C09 | N10 | 176.8° | 179.7° |
| C11 | C08 | N07 | C19 | 45.1° | 23.7° |
| C11 | C08 | N07 | C04 | 165.6° | 156.5° |
| C14 | C09 | C08 | N10 | 179.9° | 176.9° |
| C14 | C09 | C08 | N07 | 177.5° | 172.6° |
| C14 | C09 | N10 | C18 | 20.2° | 23.5° |
| C14 | C09 | N10 | C05 | 164.2° | 154.6° |
| C21 | C19 | N07 | C08 | 37.9° | 7.6° |
| C21 | C19 | N07 | C36 | 127.4° | 119.1° |
| C21 | C19 | N07 | H9 | 119.1° | 122.0° |
| C21 | C19 | N07 | C04 | 173.0° | 172.2° |
| C21 | C19 | C36 | H9 | 123.8° | 119.4° |
| C21 | C19 | C36 | F45 | 45.3° | 56.1° |
| C21 | C19 | C36 | C37 | 161.8° | 63.8° |
| C21 | C19 | C36 | H1 | 56.0° | 176.1° |
| C19 | C21 | H11 | H12 | 117.7° | 119.6° |
| C09 | C08 | N07 | C19 | 134.2° | 160.4° |
| C09 | C08 | N07 | C04 | 15.1° | 19.4° |
| C08 | C09 | N10 | C18 | 159.9° | 159.6° |
| C08 | C09 | N10 | C05 | 15.7° | 22.3° |
| C08 | C09 | C14 | H25 | 174.1° | 175.9° |
| N07 | C08 | C09 | N10 | 2.4° | 4.3° |
| C08 | N07 | C19 | C04 | 149.1° | 179.8° |
| C08 | N07 | C19 | C36 | 89.4° | 126.8° |
| C08 | N07 | C04 | C05 | 20.1° | 25.9° |
| C08 | N07 | C04 | C03 | 163.8° | 151.2° |
| C08 | N07 | C19 | H9 | 157.0° | 114.4° |
| C09 | N10 | C18 | C05 | 175.6° | 178.1° |
| C09 | N10 | C05 | C04 | 10.8° | 15.8° |
| C09 | N10 | C18 | C25 | 105.6° | 84.9° |
| C09 | N10 | C05 | N06 | 167.6° | 163.3° |
| N10 | C09 | C14 | H25 | 5.9° | 7.1° |
| C09 | N10 | C18 | H27 | 133.6° | 35.1° |
| C09 | N10 | C18 | H28 | 15.1° | 155.1° |
| N07 | C19 | C36 | H9 | 113.7° | 119.8° |
| N07 | C19 | C36 | F45 | 77.2° | 176.9° |
| N07 | C19 | C36 | C37 | 75.7° | 57.0° |
| C19 | N07 | C04 | C05 | 128.8° | 153.9° |
| C19 | N07 | C04 | C03 | 47.3° | 29.0° |
| N07 | C19 | C36 | H1 | 178.5° | 63.1° |
| N07 | C19 | C21 | H11 | 133.3° | 73.8° |
| N07 | C19 | C21 | H12 | 108.2° | 167.6° |
| C04 | N07 | C19 | C36 | 59.6° | 53.0° |
| N07 | C04 | C05 | N10 | 7.1° | 8.0° |
| N07 | C04 | C05 | C03 | 176.2° | 177.2° |
| N07 | C04 | C05 | N06 | 174.7° | 172.8° |
| N07 | C04 | C03 | O24 | 6.9° | 5.3° |
| N07 | C04 | C03 | N02 | 176.2° | 176.4° |
| C04 | N07 | C19 | H9 | 53.9° | 65.8° |
| C19 | C36 | F45 | C37 | 155.2° | 120.0° |
| C19 | C36 | F45 | H1 | 100.9° | 120.0° |
| C19 | C36 | C37 | H1 | 105.3° | 120.0° |
| C19 | C36 | C37 | C38 | 133.6° | 174.1° |
| C19 | C36 | C37 | H2 | 11.0° | 65.8° |
| C19 | C36 | C37 | H3 | 103.7° | 54.1° |
| C36 | C19 | C21 | H11 | 109.8° | 45.9° |
| C36 | C19 | C21 | H12 | 8.7° | 72.7° |
| F45 | C36 | C37 | H1 | 103.8° | 120.0° |
| F45 | C36 | C37 | C38 | 17.3° | 65.9° |
| F45 | C36 | C37 | H2 | 139.9° | 54.2° |
| F45 | C36 | C37 | H3 | 105.4° | 174.1° |
| F45 | C36 | C19 | H9 | 169.1° | 63.3° |
| O33 | C25 | C18 | N10 | 55.5° | 65.1° |
| O33 | C25 | C18 | C26 | 122.0° | 120.0° |
| O33 | C25 | C18 | H29 | 119.5° | 120.0° |
| O33 | C25 | C26 | H29 | 119.1° | 120.0° |
| O33 | C25 | C26 | C27 | 52.3° | 60.0° |
| O33 | C25 | C26 | O34 | 173.8° | 180.0° |
| O33 | C25 | C18 | H27 | 176.2° | 174.9° |
| O33 | C25 | C18 | H28 | 65.3° | 55.0° |
| O33 | C25 | C26 | H31 | 68.3° | 59.9° |
| C18 | N10 | C05 | C04 | 165.0° | 166.0° |
| N10 | C18 | C25 | H27 | 120.7° | 120.0° |
| N10 | C18 | C25 | H28 | 120.7° | 120.1° |
| N10 | C18 | C25 | C26 | 177.5° | 174.9° |
| C18 | N10 | C05 | N06 | 16.6° | 14.8° |
| N10 | C18 | H27 | H28 | 117.7° | 120.0° |
| N10 | C18 | C25 | H29 | 64.0° | 54.9° |
| N10 | C05 | C04 | N06 | 178.2° | 179.2° |
| N10 | C05 | C04 | C03 | 176.7° | 169.2° |
| C05 | N10 | C18 | C25 | 78.8° | 97.0° |
| N10 | C05 | N06 | C01 | 176.7° | 172.4° |
| C05 | N10 | C18 | H27 | 41.9° | 143.0° |
| C05 | N10 | C18 | H28 | 160.5° | 23.1° |
| C36 | C37 | C38 | H2 | 122.6° | 120.1° |
| C36 | C37 | C38 | H3 | 122.7° | 120.0° |
| C36 | C37 | C38 | C39 | 8.5° | 90.2° |
| C36 | C37 | C38 | C42 | 158.7° | 90.0° |
| C36 | C37 | H2 | H3 | 110.7° | 119.9° |
| C37 | C36 | C19 | H9 | 38.0° | 176.7° |
| C05 | C04 | C03 | O24 | 177.0° | 171.8° |
| C05 | C04 | C03 | N02 | 0.0° | 6.5° |
| C04 | C05 | N06 | C01 | 1.6° | 6.7° |
| C03 | C04 | C05 | N06 | 1.5° | 9.9° |
| C04 | C03 | O24 | N02 | 176.9° | 178.3° |
| C04 | C03 | N02 | C01 | 1.4° | 0.1° |
| C04 | C03 | N02 | H10 | 178.6° | 179.8° |
| C18 | C25 | C26 | H29 | 118.3° | 120.0° |
| C18 | C25 | C26 | C27 | 174.9° | 180.0° |
| C18 | C25 | C26 | O34 | 63.5° | 60.0° |
| C25 | C18 | H27 | H28 | 117.7° | 120.0° |
| C18 | C25 | O33 | H30 | 180.0° | 54.9° |
| C18 | C25 | C26 | H31 | 54.4° | 60.0° |
| C25 | C26 | C27 | O34 | 119.3° | 120.0° |
| C25 | C26 | C27 | H31 | 120.5° | 120.0° |
| C25 | C26 | O34 | H31 | 117.3° | 120.1° |
| C25 | C26 | C27 | O35 | 170.1° | 60.0° |
| C25 | C26 | C27 | C43 | 48.1° | 180.0° |
| C26 | C25 | C18 | H27 | 61.8° | 54.9° |
| C26 | C25 | C18 | H28 | 56.8° | 65.0° |
| C26 | C25 | O33 | H30 | 56.9° | 65.0° |
| C25 | C26 | O34 | H32 | 180.0° | 60.0° |
| C25 | C26 | C27 | H33 | 71.8° | 60.0° |
| C05 | N06 | C01 | N02 | 0.1° | 0.2° |
| C05 | N06 | C01 | O17 | 176.3° | 179.8° |
| O24 | C03 | N02 | C01 | 178.7° | 178.5° |
| O24 | C03 | N02 | H10 | 1.3° | 1.4° |
| C27 | C26 | O34 | H31 | 119.7° | 119.9° |
| C26 | C27 | O35 | C43 | 123.8° | 120.0° |
| C26 | C27 | O35 | H33 | 117.4° | 120.0° |
| C26 | C27 | C43 | H33 | 119.9° | 120.0° |
| C26 | C27 | C43 | O28 | 173.4° | 175.0° |
| C27 | C26 | C25 | H29 | 66.8° | 60.0° |
| C27 | C26 | O34 | H32 | 57.0° | 60.0° |
| C26 | C27 | O35 | H34 | 180.0° | 60.0° |
| C26 | C27 | C43 | H35 | 53.6° | 55.0° |
| C26 | C27 | C43 | H36 | 66.8° | 65.0° |
| O34 | C26 | C27 | O35 | 50.8° | 180.0° |
| O34 | C26 | C27 | C43 | 71.2° | 60.0° |
| O34 | C26 | C25 | H29 | 54.8° | 60.0° |
| O34 | C26 | C27 | H33 | 168.9° | 60.0° |
| C03 | N02 | C01 | N06 | 1.4° | 3.7° |
| C03 | N02 | C01 | H10 | 180.0° | 179.9° |
| C03 | N02 | C01 | O17 | 177.9° | 176.4° |
| O35 | C27 | C43 | H33 | 119.4° | 120.0° |
| O35 | C27 | C43 | O28 | 65.8° | 65.0° |
| O35 | C27 | C26 | H31 | 69.3° | 60.0° |
| O35 | C27 | C43 | H35 | 174.4° | 175.0° |
| O35 | C27 | C43 | H36 | 53.9° | 55.0° |
| C27 | C43 | O28 | H35 | 119.8° | 120.0° |
| C27 | C43 | O28 | H36 | 119.7° | 120.1° |
| C27 | C43 | O28 | P29 | 114.9° | 179.9° |
| C43 | C27 | C26 | H31 | 168.6° | 60.0° |
| C43 | C27 | O35 | H34 | 56.2° | 60.0° |
| C27 | C43 | H35 | H36 | 120.7° | 120.0° |
| C37 | C38 | C39 | C42 | 167.7° | 179.8° |
| C37 | C38 | C39 | C40 | 163.3° | 179.7° |
| C37 | C38 | C42 | C41 | 164.7° | 180.0° |
| C38 | C37 | C36 | H1 | 121.1° | 54.1° |
| C38 | C37 | H2 | H3 | 110.8° | 120.0° |
| C37 | C38 | C42 | H4 | 15.3° | 0.0° |
| C37 | C38 | C39 | H8 | 16.7° | 0.0° |
| N06 | C01 | N02 | O17 | 176.5° | 180.0° |
| N06 | C01 | N02 | H10 | 178.6° | 176.2° |
| N06 | C01 | O17 | H26 | 0.0° | 0.0° |
| C43 | O28 | P29 | O30 | 167.4° | 55.0° |
| C43 | O28 | P29 | O32 | 76.6° | 65.0° |
| C43 | O28 | P29 | O31 | 44.0° | 175.0° |
| O28 | C43 | C27 | H33 | 53.5° | 55.0° |
| O28 | C43 | H35 | H36 | 120.7° | 120.0° |
| O28 | P29 | O30 | O32 | 111.6° | 120.0° |
| O28 | P29 | O30 | O31 | 117.9° | 120.0° |
| O28 | P29 | O32 | O31 | 118.0° | 120.0° |
| P29 | O28 | C43 | H35 | 125.4° | 60.0° |
| P29 | O28 | C43 | H36 | 4.9° | 60.0° |
| O28 | P29 | O31 | H37 | 114.3° | 180.0° |
| O28 | P29 | O32 | H38 | 109.6° | 60.0° |
| C38 | C39 | C40 | H8 | 180.0° | 179.7° |
| C38 | C39 | C40 | C44 | 1.1° | 0.5° |
| C39 | C38 | C42 | C41 | 4.5° | 0.3° |
| C39 | C38 | C37 | H2 | 131.2° | 149.7° |
| C39 | C38 | C37 | H3 | 114.2° | 29.7° |
| C39 | C38 | C42 | H4 | 175.5° | 179.8° |
| C38 | C39 | C40 | H7 | 178.9° | 179.7° |
| C40 | C39 | C38 | C42 | 4.3° | 0.5° |
| C39 | C40 | C44 | H7 | 180.0° | 179.8° |
| C39 | C40 | C44 | C41 | 2.2° | 0.3° |
| C39 | C40 | C44 | H6 | 177.9° | 179.8° |
| C38 | C42 | C41 | H4 | 180.0° | 179.9° |
| C38 | C42 | C41 | C44 | 1.8° | 0.0° |
| C42 | C38 | C37 | H2 | 36.1° | 30.1° |
| C42 | C38 | C37 | H3 | 78.6° | 150.0° |
| C38 | C42 | C41 | H5 | 178.2° | 180.0° |
| C42 | C38 | C39 | H8 | 175.6° | 179.8° |
| N02 | C01 | O17 | H26 | 176.6° | 180.0° |
| O17 | C01 | N02 | H10 | 2.1° | 3.8° |
| C40 | C44 | C41 | C42 | 1.7° | 0.0° |
| C40 | C44 | C41 | H6 | 180.0° | 179.9° |
| C40 | C44 | C41 | H5 | 178.2° | 180.0° |
| C44 | C40 | C39 | H8 | 178.9° | 179.8° |
| O30 | P29 | O32 | O31 | 132.4° | 120.0° |
| O30 | P29 | O31 | H37 | 0.0° | 60.0° |
| O30 | P29 | O32 | H38 | 0.0° | 180.0° |
| O32 | P29 | O31 | H37 | 129.8° | 60.0° |
| O31 | P29 | O32 | H38 | 132.4° | 60.0° |
| C42 | C41 | C44 | H5 | 180.0° | 180.0° |
| C42 | C41 | C44 | H6 | 178.3° | 180.0° |
| C44 | C41 | C42 | H4 | 178.2° | 180.0° |
| C41 | C44 | C40 | H7 | 177.8° | 179.9° |
| H1 | C36 | C37 | H2 | 116.3° | 174.1° |
| H1 | C36 | C37 | H3 | 1.6° | 65.9° |
| H1 | C36 | C19 | H9 | 67.7° | 56.7° |
| H4 | C42 | C41 | H5 | 1.8° | 0.1° |
| H5 | C41 | C44 | H6 | 1.7° | 0.1° |
| H6 | C44 | C40 | H7 | 2.1° | 0.0° |
| H7 | C40 | C39 | H8 | 1.1° | 0.0° |
| H9 | C19 | C21 | H11 | 14.0° | 164.3° |
| H9 | C19 | C21 | H12 | 132.5° | 45.7° |
| H13 | C22 | H14 | H15 | 120.0° | 120.0° |
| H16 | C23 | H17 | H18 | 120.0° | 120.0° |
| H19 | C16 | H20 | H21 | 120.0° | 120.0° |
| H22 | C15 | H23 | H24 | 120.0° | 120.0° |
| H27 | C18 | C25 | H29 | 56.7° | 65.1° |
| H28 | C18 | C25 | H29 | 175.3° | 175.0° |
| H29 | C25 | O33 | H30 | 61.5° | 175.0° |
| H29 | C25 | C26 | H31 | 172.7° | 179.9° |
| H31 | C26 | O34 | H32 | 62.7° | 179.9° |
| H31 | C26 | C27 | H33 | 48.8° | 180.0° |
| H33 | C27 | O35 | H34 | 62.6° | 180.0° |
| H33 | C27 | C43 | H35 | 66.2° | 65.0° |
| H33 | C27 | C43 | H36 | 173.3° | 175.0° |
