UEQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C14 | C13 | sing | 1.53Å | 1.53Å | |
| C15 | C13 | sing | 1.53Å | 1.54Å | |
| C13 | C12 | sing | 1.53Å | 1.55Å | |
| C10 | C09 | sing | 1.51Å | 1.57Å | |
| C10 | N11 | sing | 1.47Å | 1.12Å | |
| C08 | C09 | doub | 1.38Å | 1.54Å | Aromatic |
| C08 | C07 | sing | 1.38Å | 1.55Å | Aromatic |
| C40 | C41 | doub | 1.38Å | 1.53Å | Aromatic |
| C40 | C39 | sing | 1.38Å | 1.54Å | Aromatic |
| C12 | N11 | sing | 1.48Å | 1.44Å | |
| C12 | C16 | sing | 1.53Å | 1.40Å | |
| C41 | C36 | sing | 1.38Å | 1.53Å | Aromatic |
| C09 | C21 | sing | 1.38Å | 1.54Å | Aromatic |
| N11 | C20 | sing | 1.48Å | 1.40Å | |
| C07 | C06 | doub | 1.40Å | 1.55Å | Aromatic |
| C20 | C16 | sing | 1.53Å | 1.44Å | |
| C17 | C16 | sing | 1.53Å | 1.54Å | |
| C17 | C18 | sing | 1.54Å | 1.54Å | |
| C16 | C19 | sing | 1.53Å | 1.54Å | |
| C39 | C38 | doub | 1.38Å | 1.54Å | Aromatic |
| C36 | C35 | sing | 1.51Å | 1.56Å | |
| C36 | C37 | doub | 1.38Å | 1.54Å | Aromatic |
| C35 | N34 | sing | 1.47Å | 1.49Å | |
| C21 | C22 | doub | 1.38Å | 1.52Å | Aromatic |
| C18 | C19 | sing | 1.54Å | 1.53Å | |
| C06 | C22 | sing | 1.40Å | 1.52Å | Aromatic |
| C06 | C05 | sing | 1.48Å | 1.53Å | |
| C26 | N28 | sing | 1.47Å | 1.53Å | |
| C26 | C25 | sing | 1.53Å | 1.54Å | |
| C38 | C37 | sing | 1.38Å | 1.53Å | Aromatic |
| N34 | C33 | sing | 1.39Å | 1.48Å | |
| O23 | C05 | doub | 1.22Å | 1.20Å | |
| C05 | N04 | sing | 1.35Å | 1.47Å | |
| C42 | C33 | doub | 1.39Å | 1.49Å | Aromatic |
| C42 | C29 | sing | 1.39Å | 1.50Å | Aromatic |
| N28 | C27 | sing | 1.47Å | 1.54Å | |
| N28 | C29 | sing | 1.39Å | 1.47Å | |
| C25 | C24 | sing | 1.53Å | 1.47Å | |
| C33 | N32 | sing | 1.33Å | 1.47Å | Aromatic |
| C27 | C02 | sing | 1.53Å | 1.54Å | |
| C29 | N30 | doub | 1.33Å | 1.46Å | Aromatic |
| C24 | C02 | sing | 1.53Å | 1.46Å | |
| N04 | C03 | sing | 1.46Å | 1.48Å | |
| C02 | C03 | sing | 1.53Å | 1.58Å | |
| C02 | O01 | sing | 1.43Å | 1.41Å | |
| N32 | C31 | doub | 1.32Å | 1.49Å | Aromatic |
| N30 | C31 | sing | 1.32Å | 1.48Å | Aromatic |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C17 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| C20 | H8 | sing | 1.09Å | 1.10Å | |
| C20 | H9 | sing | 1.09Å | 1.10Å | |
| C21 | H10 | sing | 1.08Å | 1.08Å | |
| C22 | H11 | sing | 1.08Å | 1.08Å | |
| C24 | H12 | sing | 1.09Å | 1.10Å | |
| C24 | H13 | sing | 1.09Å | 1.10Å | |
| C26 | H14 | sing | 1.09Å | 1.10Å | |
| C26 | H15 | sing | 1.09Å | 1.10Å | |
| C03 | H16 | sing | 1.09Å | 1.10Å | |
| C03 | H17 | sing | 1.09Å | 1.10Å | |
| C07 | H18 | sing | 1.08Å | 1.08Å | |
| C08 | H19 | sing | 1.08Å | 1.08Å | |
| C12 | H20 | sing | 1.09Å | 1.10Å | |
| C14 | H21 | sing | 1.09Å | 1.10Å | |
| C14 | H22 | sing | 1.09Å | 1.10Å | |
| C18 | H23 | sing | 1.09Å | 1.10Å | |
| C18 | H24 | sing | 1.09Å | 1.10Å | |
| C19 | H25 | sing | 1.09Å | 1.10Å | |
| C19 | H26 | sing | 1.09Å | 1.10Å | |
| C25 | H27 | sing | 1.09Å | 1.10Å | |
| C25 | H28 | sing | 1.09Å | 1.10Å | |
| C27 | H29 | sing | 1.09Å | 1.10Å | |
| C27 | H30 | sing | 1.09Å | 1.10Å | |
| C31 | H31 | sing | 1.08Å | 1.08Å | |
| C35 | H32 | sing | 1.09Å | 1.10Å | |
| C35 | H33 | sing | 1.09Å | 1.10Å | |
| C37 | H34 | sing | 1.08Å | 1.08Å | |
| C38 | H35 | sing | 1.08Å | 1.08Å | |
| C39 | H36 | sing | 1.08Å | 1.08Å | |
| C40 | H37 | sing | 1.08Å | 1.08Å | |
| C41 | H38 | sing | 1.08Å | 1.08Å | |
| C42 | H39 | sing | 1.08Å | 1.08Å | |
| N04 | H40 | sing | 0.97Å | 1.00Å | |
| N34 | H42 | sing | 0.97Å | 1.00Å | |
| O01 | H43 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C14 | C13 | 60.2° | 60.0° |
| C14 | C15 | C13 | 60.0° | 60.0° |
| C14 | C15 | H4 | 120.0° | 117.5° |
| C14 | C15 | H5 | 120.0° | 117.5° |
| C15 | C14 | H21 | 120.0° | 117.5° |
| C15 | C14 | H22 | 120.0° | 117.5° |
| C14 | C13 | C15 | 59.9° | 60.1° |
| C14 | C13 | C12 | 129.1° | 117.5° |
| C14 | C13 | H3 | 110.3° | 117.5° |
| C13 | C14 | H21 | 120.0° | 117.5° |
| C13 | C14 | H22 | 119.9° | 117.6° |
| C15 | C13 | C12 | 128.5° | 117.5° |
| C15 | C13 | H3 | 110.3° | 117.5° |
| C13 | C15 | H4 | 120.0° | 117.5° |
| C13 | C15 | H5 | 120.0° | 117.5° |
| C13 | C12 | N11 | 120.0° | 113.8° |
| C13 | C12 | C16 | 115.9° | 113.8° |
| C12 | C13 | H3 | 110.1° | 115.6° |
| C13 | C12 | H20 | 109.0° | 113.0° |
| C09 | C10 | N11 | 101.1° | 109.4° |
| C10 | C09 | C08 | 126.3° | 119.9° |
| C10 | C09 | C21 | 115.3° | 119.8° |
| C09 | C10 | H1 | 111.5° | 109.5° |
| C09 | C10 | H2 | 111.5° | 109.5° |
| C10 | N11 | C12 | 119.4° | 111.0° |
| C10 | N11 | C20 | 117.8° | 111.0° |
| N11 | C10 | H1 | 111.5° | 109.5° |
| N11 | C10 | H2 | 111.5° | 109.5° |
| C09 | C08 | C07 | 119.0° | 120.2° |
| C08 | C09 | C21 | 118.4° | 120.3° |
| C09 | C08 | H19 | 120.5° | 119.9° |
| C08 | C07 | C06 | 119.7° | 119.8° |
| C08 | C07 | H18 | 120.2° | 120.1° |
| C07 | C08 | H19 | 120.5° | 119.9° |
| C41 | C40 | C39 | 120.5° | 120.0° |
| C40 | C41 | C36 | 119.7° | 120.0° |
| C41 | C40 | H37 | 119.7° | 120.0° |
| C40 | C41 | H38 | 120.2° | 120.0° |
| C40 | C39 | C38 | 119.9° | 120.0° |
| C40 | C39 | H36 | 120.1° | 120.0° |
| C39 | C40 | H37 | 119.8° | 120.0° |
| N11 | C12 | C16 | 88.7° | 85.8° |
| C12 | N11 | C20 | 89.1° | 91.0° |
| N11 | C12 | H20 | 110.6° | 113.8° |
| C12 | C16 | C20 | 89.0° | 87.4° |
| C12 | C16 | C17 | 144.2° | 121.3° |
| C12 | C16 | C19 | 109.9° | 121.3° |
| C16 | C12 | H20 | 111.2° | 113.9° |
| C41 | C36 | C35 | 118.9° | 120.0° |
| C41 | C36 | C37 | 120.0° | 120.0° |
| C36 | C41 | H38 | 120.2° | 120.0° |
| C09 | C21 | C22 | 124.1° | 120.1° |
| C09 | C21 | H10 | 117.9° | 119.9° |
| N11 | C20 | C16 | 88.8° | 85.8° |
| N11 | C20 | H8 | 114.4° | 113.8° |
| N11 | C20 | H9 | 114.4° | 113.9° |
| C07 | C06 | C22 | 122.1° | 119.7° |
| C07 | C06 | C05 | 125.6° | 120.1° |
| C06 | C07 | H18 | 120.1° | 120.1° |
| C20 | C16 | C17 | 103.7° | 121.3° |
| C20 | C16 | C19 | 126.5° | 121.3° |
| C16 | C20 | H8 | 114.4° | 113.8° |
| C16 | C20 | H9 | 114.4° | 113.8° |
| C16 | C17 | C18 | 87.8° | 86.7° |
| C17 | C16 | C19 | 89.3° | 88.2° |
| C16 | C17 | H6 | 114.6° | 113.6° |
| C16 | C17 | H7 | 114.6° | 113.6° |
| C17 | C18 | C19 | 89.5° | 87.3° |
| C18 | C17 | H6 | 114.6° | 113.7° |
| C18 | C17 | H7 | 114.6° | 113.7° |
| C17 | C18 | H23 | 114.2° | 113.6° |
| C17 | C18 | H24 | 114.2° | 113.6° |
| C16 | C19 | C18 | 88.2° | 86.7° |
| C16 | C19 | H25 | 114.5° | 113.7° |
| C16 | C19 | H26 | 114.5° | 113.7° |
| C39 | C38 | C37 | 119.8° | 120.0° |
| C39 | C38 | H35 | 120.1° | 120.0° |
| C38 | C39 | H36 | 120.1° | 120.0° |
| C35 | C36 | C37 | 121.1° | 120.0° |
| C36 | C35 | N34 | 114.2° | 109.5° |
| C36 | C35 | H32 | 108.3° | 109.5° |
| C36 | C35 | H33 | 108.3° | 109.5° |
| C36 | C37 | C38 | 120.2° | 120.0° |
| C36 | C37 | H34 | 119.9° | 120.0° |
| C35 | N34 | C33 | 122.4° | 120.0° |
| N34 | C35 | H32 | 108.3° | 109.5° |
| N34 | C35 | H33 | 108.3° | 109.5° |
| C35 | N34 | H42 | 106.2° | 120.0° |
| C21 | C22 | C06 | 116.6° | 119.9° |
| C22 | C21 | H10 | 118.0° | 120.0° |
| C21 | C22 | H11 | 121.7° | 120.0° |
| C19 | C18 | H23 | 114.2° | 113.6° |
| C19 | C18 | H24 | 114.2° | 113.6° |
| C18 | C19 | H25 | 114.5° | 113.6° |
| C18 | C19 | H26 | 114.5° | 113.6° |
| C22 | C06 | C05 | 112.3° | 120.2° |
| C06 | C22 | H11 | 121.6° | 120.1° |
| C06 | C05 | O23 | 119.6° | 120.0° |
| C06 | C05 | N04 | 117.3° | 120.1° |
| N28 | C26 | C25 | 111.1° | 109.5° |
| C26 | N28 | C27 | 109.6° | 111.2° |
| C26 | N28 | C29 | 122.1° | 111.0° |
| N28 | C26 | H14 | 109.1° | 109.5° |
| N28 | C26 | H15 | 109.1° | 109.5° |
| C26 | C25 | C24 | 113.5° | 109.3° |
| C25 | C26 | H14 | 109.1° | 109.4° |
| C25 | C26 | H15 | 109.1° | 109.4° |
| C26 | C25 | H27 | 108.5° | 109.5° |
| C26 | C25 | H28 | 108.5° | 109.5° |
| C38 | C37 | H34 | 119.9° | 120.0° |
| C37 | C38 | H35 | 120.1° | 120.0° |
| N34 | C33 | C42 | 119.4° | 120.4° |
| N34 | C33 | N32 | 120.4° | 120.5° |
| C33 | N34 | H42 | 106.1° | 120.0° |
| O23 | C05 | N04 | 122.9° | 120.0° |
| C05 | N04 | C03 | 118.4° | 120.0° |
| C05 | N04 | H40 | 120.8° | 120.0° |
| C33 | C42 | C29 | 118.1° | 118.2° |
| C42 | C33 | N32 | 120.1° | 119.1° |
| C33 | C42 | H39 | 121.0° | 120.9° |
| C42 | C29 | N28 | 117.6° | 120.5° |
| C42 | C29 | N30 | 121.4° | 119.0° |
| C29 | C42 | H39 | 121.0° | 120.8° |
| C27 | N28 | C29 | 124.5° | 111.1° |
| N28 | C27 | C02 | 109.2° | 109.5° |
| N28 | C27 | H29 | 109.5° | 109.5° |
| N28 | C27 | H30 | 109.6° | 109.4° |
| N28 | C29 | N30 | 121.0° | 120.5° |
| C25 | C24 | C02 | 115.7° | 109.2° |
| C25 | C24 | H12 | 107.9° | 109.5° |
| C25 | C24 | H13 | 107.9° | 109.6° |
| C24 | C25 | H27 | 108.4° | 109.5° |
| C24 | C25 | H28 | 108.4° | 109.5° |
| C33 | N32 | C31 | 121.5° | 120.8° |
| C27 | C02 | C24 | 112.3° | 109.3° |
| C27 | C02 | C03 | 110.8° | 109.6° |
| C27 | C02 | O01 | 108.0° | 109.5° |
| C02 | C27 | H29 | 109.5° | 109.5° |
| C02 | C27 | H30 | 109.6° | 109.5° |
| C29 | N30 | C31 | 120.4° | 120.9° |
| C24 | C02 | C03 | 109.0° | 109.5° |
| C24 | C02 | O01 | 112.4° | 109.5° |
| C02 | C24 | H12 | 107.9° | 109.5° |
| C02 | C24 | H13 | 107.9° | 109.5° |
| N04 | C03 | C02 | 112.7° | 109.5° |
| N04 | C03 | H16 | 108.7° | 109.5° |
| N04 | C03 | H17 | 108.7° | 109.5° |
| C03 | N04 | H40 | 120.8° | 120.0° |
| C03 | C02 | O01 | 104.0° | 109.5° |
| C02 | C03 | H16 | 108.6° | 109.5° |
| C02 | C03 | H17 | 108.6° | 109.4° |
| C02 | O01 | H43 | 109.5° | 114.0° |
| N32 | C31 | N30 | 118.5° | 121.9° |
| N32 | C31 | H31 | 120.7° | 119.0° |
| N30 | C31 | H31 | 120.7° | 119.1° |
| H1 | C10 | H2 | 109.5° | 109.5° |
| H4 | C15 | H5 | 109.5° | 115.6° |
| H6 | C17 | H7 | 109.4° | 113.0° |
| H8 | C20 | H9 | 109.5° | 113.0° |
| H12 | C24 | H13 | 109.5° | 109.5° |
| H14 | C26 | H15 | 109.4° | 109.5° |
| H16 | C03 | H17 | 109.5° | 109.4° |
| H21 | C14 | H22 | 109.5° | 115.5° |
| H23 | C18 | H24 | 109.5° | 112.9° |
| H25 | C19 | H26 | 109.5° | 113.0° |
| H27 | C25 | H28 | 109.5° | 109.5° |
| H29 | C27 | H30 | 109.4° | 109.5° |
| H32 | C35 | H33 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C14 | C13 | H21 | 109.5° | 107.5° |
| C15 | C14 | C13 | H22 | 109.5° | 107.5° |
| C14 | C15 | C13 | H4 | 109.5° | 107.5° |
| C14 | C15 | C13 | H5 | 109.4° | 107.5° |
| C15 | C14 | C13 | C12 | 117.1° | 107.5° |
| C15 | C14 | C13 | H3 | 102.3° | 107.5° |
| C14 | C15 | H4 | H5 | 144.7° | 145.7° |
| C15 | C14 | H21 | H22 | 144.7° | 145.6° |
| C14 | C13 | C12 | H3 | 140.7° | 145.6° |
| C14 | C13 | C12 | N11 | 96.0° | 106.1° |
| C14 | C13 | C12 | C16 | 159.5° | 157.8° |
| C14 | C13 | C12 | H20 | 33.1° | 25.8° |
| C13 | C14 | H21 | H22 | 144.6° | 145.8° |
| C15 | C13 | C12 | H3 | 139.7° | 145.7° |
| C15 | C13 | C12 | N11 | 175.6° | 174.7° |
| C15 | C13 | C12 | C16 | 79.9° | 89.1° |
| C13 | C15 | H4 | H5 | 144.8° | 145.7° |
| C15 | C13 | C12 | H20 | 46.6° | 42.9° |
| C13 | C12 | N11 | C10 | 18.3° | 25.1° |
| C13 | C12 | N11 | C16 | 119.5° | 114.2° |
| C13 | C12 | N11 | H20 | 128.3° | 131.5° |
| C13 | C12 | C16 | H20 | 125.3° | 131.5° |
| C13 | C12 | N11 | C20 | 103.5° | 138.1° |
| C13 | C12 | C16 | C20 | 107.5° | 137.4° |
| C13 | C12 | C16 | C17 | 4.9° | 11.8° |
| C13 | C12 | C16 | C19 | 123.7° | 97.1° |
| C12 | C13 | C15 | H4 | 132.5° | 0.0° |
| C12 | C13 | C15 | H5 | 8.6° | 145.1° |
| C12 | C13 | C14 | H21 | 7.6° | 145.0° |
| C12 | C13 | C14 | H22 | 133.4° | 0.0° |
| C09 | C10 | N11 | H1 | 118.6° | 120.0° |
| C09 | C10 | N11 | H2 | 118.6° | 120.0° |
| C10 | C09 | C08 | C21 | 178.5° | 179.5° |
| C10 | C09 | C08 | C07 | 178.8° | 180.0° |
| C09 | C10 | N11 | C12 | 151.6° | 175.3° |
| C09 | C10 | N11 | C20 | 102.3° | 85.0° |
| C10 | C09 | C21 | C22 | 178.8° | 180.0° |
| C09 | C10 | H1 | H2 | 123.9° | 120.0° |
| C10 | C09 | C21 | H10 | 1.2° | 0.3° |
| C10 | C09 | C08 | H19 | 1.2° | 0.4° |
| N11 | C10 | C09 | C08 | 165.3° | 90.0° |
| C10 | N11 | C12 | C20 | 121.8° | 113.0° |
| C10 | N11 | C12 | C16 | 137.8° | 89.0° |
| N11 | C10 | C09 | C21 | 13.3° | 90.5° |
| C10 | N11 | C20 | C16 | 138.7° | 89.1° |
| N11 | C10 | H1 | H2 | 123.9° | 120.0° |
| C10 | N11 | C20 | H8 | 105.0° | 25.2° |
| C10 | N11 | C20 | H9 | 22.4° | 156.7° |
| C10 | N11 | C12 | H20 | 110.0° | 156.6° |
| C09 | C08 | C07 | H19 | 180.0° | 179.6° |
| C09 | C08 | C07 | C06 | 0.1° | 0.2° |
| C08 | C09 | C21 | C22 | 0.1° | 0.5° |
| C08 | C09 | C10 | H1 | 46.7° | 150.0° |
| C08 | C09 | C10 | H2 | 76.1° | 30.0° |
| C08 | C09 | C21 | H10 | 179.9° | 179.8° |
| C09 | C08 | C07 | H18 | 179.9° | 179.8° |
| C07 | C08 | C09 | C21 | 0.3° | 0.5° |
| C08 | C07 | C06 | H18 | 180.0° | 180.0° |
| C08 | C07 | C06 | C22 | 0.6° | 0.0° |
| C08 | C07 | C06 | C05 | 179.0° | 180.0° |
| C41 | C40 | C39 | H37 | 180.0° | 179.5° |
| C40 | C41 | C36 | H38 | 180.0° | 179.5° |
| C41 | C40 | C39 | C38 | 0.4° | 0.3° |
| C40 | C41 | C36 | C35 | 179.3° | 179.7° |
| C40 | C41 | C36 | C37 | 0.2° | 0.6° |
| C41 | C40 | C39 | H36 | 179.6° | 179.8° |
| C39 | C40 | C41 | C36 | 0.6° | 0.6° |
| C40 | C39 | C38 | H36 | 180.0° | 179.9° |
| C40 | C39 | C38 | C37 | 0.1° | 0.0° |
| C40 | C39 | C38 | H35 | 179.9° | 180.0° |
| C39 | C40 | C41 | H38 | 179.4° | 180.0° |
| N11 | C12 | C16 | H20 | 111.7° | 114.2° |
| N11 | C12 | C16 | C20 | 15.6° | 23.2° |
| N11 | C12 | C16 | C17 | 128.0° | 102.4° |
| N11 | C12 | C16 | C19 | 113.2° | 148.6° |
| C12 | N11 | C10 | H1 | 89.8° | 64.7° |
| C12 | N11 | C10 | H2 | 33.0° | 55.4° |
| N11 | C12 | C13 | H3 | 44.7° | 39.6° |
| C12 | N11 | C20 | H8 | 131.9° | 138.2° |
| C12 | N11 | C20 | H9 | 100.7° | 90.3° |
| C12 | C16 | C20 | C17 | 146.2° | 125.6° |
| C12 | C16 | C20 | C19 | 114.3° | 125.5° |
| C12 | C16 | C17 | C19 | 124.5° | 126.0° |
| C12 | C16 | C17 | C18 | 107.3° | 150.9° |
| C12 | C16 | C19 | C18 | 131.9° | 150.9° |
| C16 | C12 | C13 | H3 | 59.9° | 56.6° |
| C12 | C16 | C17 | H6 | 136.6° | 94.6° |
| C12 | C16 | C17 | H7 | 8.8° | 36.4° |
| C12 | C16 | C20 | H8 | 132.4° | 137.4° |
| C12 | C16 | C20 | H9 | 100.3° | 91.2° |
| C12 | C16 | C19 | H25 | 15.6° | 36.5° |
| C12 | C16 | C19 | H26 | 111.9° | 94.7° |
| C41 | C36 | C35 | C37 | 179.5° | 179.7° |
| C41 | C36 | C35 | N34 | 162.3° | 90.3° |
| C41 | C36 | C37 | C38 | 0.3° | 0.3° |
| C41 | C36 | C35 | H32 | 41.6° | 29.7° |
| C41 | C36 | C35 | H33 | 77.0° | 149.7° |
| C41 | C36 | C37 | H34 | 179.7° | 179.7° |
| C36 | C41 | C40 | H37 | 179.4° | 179.9° |
| C09 | C21 | C22 | H10 | 180.0° | 179.7° |
| C09 | C21 | C22 | C06 | 0.5° | 0.3° |
| C21 | C09 | C10 | H1 | 131.9° | 29.5° |
| C21 | C09 | C10 | H2 | 105.3° | 149.5° |
| C09 | C21 | C22 | H11 | 179.5° | 179.8° |
| C21 | C09 | C08 | H19 | 179.8° | 179.9° |
| N11 | C20 | C16 | H8 | 116.3° | 114.2° |
| N11 | C20 | C16 | H9 | 116.3° | 114.3° |
| N11 | C20 | C16 | C17 | 162.2° | 102.4° |
| N11 | C20 | C16 | C19 | 98.3° | 148.6° |
| C20 | N11 | C10 | H1 | 16.3° | 35.0° |
| C20 | N11 | C10 | H2 | 139.0° | 155.0° |
| N11 | C20 | H8 | H9 | 129.8° | 131.9° |
| C20 | N11 | C12 | H20 | 128.3° | 90.4° |
| C07 | C06 | C22 | C21 | 0.8° | 0.0° |
| C07 | C06 | C22 | C05 | 178.6° | 180.0° |
| C07 | C06 | C05 | O23 | 40.9° | 180.0° |
| C07 | C06 | C05 | N04 | 142.5° | 0.0° |
| C07 | C06 | C22 | H11 | 179.2° | 180.0° |
| C06 | C07 | C08 | H19 | 179.9° | 179.8° |
| C20 | C16 | C17 | C19 | 127.5° | 126.0° |
| C20 | C16 | C17 | C18 | 144.7° | 101.2° |
| C20 | C16 | C19 | C18 | 123.9° | 101.2° |
| C20 | C16 | C17 | H6 | 28.6° | 13.3° |
| C20 | C16 | C17 | H7 | 99.2° | 144.3° |
| C16 | C20 | H8 | H9 | 129.8° | 131.9° |
| C20 | C16 | C12 | H20 | 127.2° | 91.1° |
| C20 | C16 | C19 | H25 | 119.9° | 144.4° |
| C20 | C16 | C19 | H26 | 7.7° | 13.2° |
| C16 | C17 | C18 | H6 | 116.1° | 114.4° |
| C16 | C17 | C18 | H7 | 116.1° | 114.4° |
| C16 | C17 | C18 | C19 | 17.3° | 24.6° |
| C16 | C17 | H6 | H7 | 130.3° | 131.3° |
| C17 | C16 | C20 | H8 | 81.4° | 11.8° |
| C17 | C16 | C20 | H9 | 45.9° | 143.3° |
| C17 | C16 | C12 | H20 | 120.3° | 143.4° |
| C16 | C17 | C18 | H23 | 133.7° | 89.9° |
| C16 | C17 | C18 | H24 | 99.2° | 139.3° |
| C17 | C16 | C19 | H25 | 133.5° | 89.6° |
| C17 | C16 | C19 | H26 | 98.9° | 139.3° |
| C17 | C18 | C19 | H23 | 116.5° | 114.6° |
| C17 | C18 | C19 | H24 | 116.5° | 114.6° |
| C18 | C17 | H6 | H7 | 130.3° | 131.5° |
| C17 | C18 | H23 | H24 | 129.5° | 131.2° |
| C17 | C18 | C19 | H25 | 133.4° | 89.8° |
| C17 | C18 | C19 | H26 | 98.9° | 139.1° |
| C16 | C19 | C18 | H25 | 116.2° | 114.5° |
| C16 | C19 | C18 | H26 | 116.2° | 114.5° |
| C19 | C16 | C17 | H6 | 98.9° | 139.4° |
| C19 | C16 | C17 | H7 | 133.3° | 89.6° |
| C19 | C16 | C20 | H8 | 18.0° | 97.2° |
| C19 | C16 | C20 | H9 | 145.4° | 34.3° |
| C19 | C16 | C12 | H20 | 1.6° | 34.4° |
| C16 | C19 | C18 | H23 | 133.7° | 90.0° |
| C16 | C19 | C18 | H24 | 99.2° | 139.3° |
| C16 | C19 | H25 | H26 | 130.1° | 131.5° |
| C39 | C38 | C37 | C36 | 0.5° | 0.0° |
| C39 | C38 | C37 | H35 | 180.0° | 180.0° |
| C39 | C38 | C37 | H34 | 179.5° | 180.0° |
| C38 | C39 | C40 | H37 | 179.6° | 179.8° |
| C36 | C35 | N34 | H32 | 120.7° | 120.0° |
| C36 | C35 | N34 | H33 | 120.7° | 120.0° |
| C35 | C36 | C37 | C38 | 179.8° | 180.0° |
| C36 | C35 | N34 | C33 | 74.2° | 180.0° |
| C36 | C35 | H32 | H33 | 117.8° | 120.0° |
| C35 | C36 | C37 | H34 | 0.2° | 0.0° |
| C35 | C36 | C41 | H38 | 0.7° | 0.3° |
| C36 | C35 | N34 | H42 | 164.1° | 0.0° |
| C37 | C36 | C35 | N34 | 17.2° | 90.0° |
| C36 | C37 | C38 | H34 | 180.0° | 180.0° |
| C37 | C36 | C35 | H32 | 137.9° | 150.0° |
| C37 | C36 | C35 | H33 | 103.5° | 30.0° |
| C36 | C37 | C38 | H35 | 179.5° | 180.0° |
| C37 | C36 | C41 | H38 | 179.8° | 180.0° |
| C35 | N34 | C33 | H42 | 121.8° | 180.0° |
| C35 | N34 | C33 | C42 | 8.3° | 0.0° |
| C35 | N34 | C33 | N32 | 171.2° | 180.0° |
| N34 | C35 | H32 | H33 | 117.9° | 120.0° |
| C21 | C22 | C06 | H11 | 180.0° | 180.0° |
| C21 | C22 | C06 | C05 | 179.4° | 180.0° |
| C19 | C18 | C17 | H6 | 98.9° | 139.1° |
| C19 | C18 | C17 | H7 | 133.4° | 89.8° |
| C19 | C18 | H23 | H24 | 129.5° | 131.1° |
| C18 | C19 | H25 | H26 | 130.2° | 131.4° |
| C22 | C06 | C05 | O23 | 137.7° | 0.0° |
| C22 | C06 | C05 | N04 | 38.9° | 180.0° |
| C06 | C22 | C21 | H10 | 179.6° | 180.0° |
| C22 | C06 | C07 | H18 | 179.4° | 180.0° |
| C06 | C05 | O23 | N04 | 176.4° | 180.0° |
| C06 | C05 | N04 | C03 | 177.7° | 180.0° |
| C05 | C06 | C22 | H11 | 0.6° | 0.0° |
| C05 | C06 | C07 | H18 | 1.0° | 0.0° |
| C06 | C05 | N04 | H40 | 2.2° | 0.0° |
| N28 | C26 | C25 | H14 | 120.3° | 120.0° |
| N28 | C26 | C25 | H15 | 120.3° | 120.0° |
| C26 | N28 | C29 | C42 | 51.6° | 56.3° |
| C26 | N28 | C27 | C29 | 158.3° | 124.1° |
| N28 | C26 | C25 | C24 | 49.4° | 59.1° |
| C26 | N28 | C27 | C02 | 58.9° | 61.8° |
| C26 | N28 | C29 | N30 | 129.1° | 124.0° |
| N28 | C26 | H14 | H15 | 119.3° | 120.0° |
| N28 | C26 | C25 | H27 | 71.2° | 60.8° |
| N28 | C26 | C25 | H28 | 169.9° | 179.1° |
| C26 | N28 | C27 | H29 | 61.0° | 58.3° |
| C26 | N28 | C27 | H30 | 178.9° | 178.3° |
| C25 | C26 | N28 | C27 | 55.8° | 61.7° |
| C25 | C26 | N28 | C29 | 103.2° | 174.1° |
| C26 | C25 | C24 | H27 | 120.6° | 119.9° |
| C26 | C25 | C24 | H28 | 120.6° | 120.0° |
| C26 | C25 | C24 | C02 | 47.4° | 57.6° |
| C26 | C25 | C24 | H12 | 168.3° | 177.6° |
| C26 | C25 | C24 | H13 | 73.5° | 62.3° |
| C25 | C26 | H14 | H15 | 119.3° | 119.9° |
| C26 | C25 | H27 | H28 | 118.2° | 120.1° |
| C37 | C38 | C39 | H36 | 179.9° | 179.9° |
| N34 | C33 | C42 | N32 | 179.5° | 180.0° |
| N34 | C33 | C42 | C29 | 179.6° | 180.0° |
| N34 | C33 | N32 | C31 | 179.2° | 180.0° |
| C33 | N34 | C35 | H32 | 46.5° | 60.0° |
| C33 | N34 | C35 | H33 | 165.1° | 60.0° |
| N34 | C33 | C42 | H39 | 0.5° | 0.0° |
| O23 | C05 | N04 | C03 | 1.2° | 0.0° |
| O23 | C05 | N04 | H40 | 178.7° | 180.0° |
| C05 | N04 | C03 | H40 | 180.0° | 179.9° |
| C05 | N04 | C03 | C02 | 81.4° | 180.0° |
| C05 | N04 | C03 | H16 | 39.0° | 59.9° |
| C05 | N04 | C03 | H17 | 158.1° | 60.1° |
| C33 | C42 | C29 | H39 | 180.0° | 179.9° |
| C33 | C42 | C29 | N28 | 179.1° | 179.7° |
| C33 | C42 | C29 | N30 | 0.2° | 0.0° |
| C42 | C33 | N32 | C31 | 0.2° | 0.0° |
| C42 | C33 | N34 | H42 | 113.5° | 180.0° |
| C42 | C29 | N28 | C27 | 152.6° | 179.5° |
| C42 | C29 | N28 | N30 | 179.2° | 179.7° |
| C29 | C42 | C33 | N32 | 0.1° | 0.0° |
| C42 | C29 | N30 | C31 | 0.1° | 0.1° |
| N28 | C27 | C02 | H29 | 120.0° | 120.0° |
| N28 | C27 | C02 | H30 | 120.0° | 120.0° |
| C27 | N28 | C29 | N30 | 26.6° | 0.2° |
| N28 | C27 | C02 | C24 | 56.2° | 59.2° |
| N28 | C27 | C02 | C03 | 178.3° | 60.7° |
| N28 | C27 | C02 | O01 | 68.3° | 179.1° |
| C27 | N28 | C26 | H14 | 176.0° | 178.3° |
| C27 | N28 | C26 | H15 | 64.5° | 58.3° |
| N28 | C27 | H29 | H30 | 120.1° | 119.9° |
| C29 | N28 | C27 | C02 | 99.4° | 174.2° |
| N28 | C29 | N30 | C31 | 179.3° | 179.7° |
| C29 | N28 | C26 | H14 | 17.1° | 54.2° |
| C29 | N28 | C26 | H15 | 136.6° | 65.8° |
| C29 | N28 | C27 | H29 | 140.7° | 65.8° |
| C29 | N28 | C27 | H30 | 20.6° | 54.2° |
| N28 | C29 | C42 | H39 | 0.9° | 0.2° |
| C25 | C24 | C02 | C27 | 51.1° | 57.7° |
| C25 | C24 | C02 | H12 | 120.9° | 119.9° |
| C25 | C24 | C02 | H13 | 120.9° | 119.9° |
| C25 | C24 | C02 | C03 | 174.2° | 62.3° |
| C25 | C24 | C02 | O01 | 71.0° | 177.6° |
| C25 | C24 | H12 | H13 | 117.2° | 120.2° |
| C24 | C25 | C26 | H14 | 169.6° | 179.2° |
| C24 | C25 | C26 | H15 | 70.9° | 60.9° |
| C24 | C25 | H27 | H28 | 118.1° | 120.1° |
| C33 | N32 | C31 | N30 | 0.5° | 0.0° |
| C33 | N32 | C31 | H31 | 179.5° | 180.0° |
| N32 | C33 | C42 | H39 | 179.9° | 180.0° |
| N32 | C33 | N34 | H42 | 67.0° | 0.0° |
| C27 | C02 | C24 | C03 | 123.1° | 120.0° |
| C27 | C02 | C24 | O01 | 122.1° | 120.0° |
| C27 | C02 | C03 | N04 | 35.3° | 174.8° |
| C27 | C02 | C03 | O01 | 115.8° | 120.2° |
| C27 | C02 | C24 | H12 | 172.0° | 177.6° |
| C27 | C02 | C24 | H13 | 69.8° | 62.3° |
| C27 | C02 | C03 | H16 | 155.8° | 54.8° |
| C27 | C02 | C03 | H17 | 85.2° | 65.2° |
| C02 | C27 | H29 | H30 | 120.1° | 120.0° |
| C27 | C02 | O01 | H43 | 180.0° | 179.8° |
| C29 | N30 | C31 | N32 | 0.4° | 0.1° |
| C29 | N30 | C31 | H31 | 179.5° | 180.0° |
| N30 | C29 | C42 | H39 | 179.9° | 179.9° |
| C24 | C02 | C03 | N04 | 88.7° | 55.0° |
| C24 | C02 | C03 | O01 | 120.1° | 120.0° |
| C02 | C24 | H12 | H13 | 117.2° | 120.1° |
| C24 | C02 | C03 | H16 | 31.7° | 65.1° |
| C24 | C02 | C03 | H17 | 150.8° | 175.0° |
| C02 | C24 | C25 | H27 | 73.2° | 62.3° |
| C02 | C24 | C25 | H28 | 168.0° | 177.6° |
| C24 | C02 | C27 | H29 | 63.7° | 60.8° |
| C24 | C02 | C27 | H30 | 176.2° | 179.2° |
| C24 | C02 | O01 | H43 | 55.5° | 60.0° |
| N04 | C03 | C02 | H16 | 120.5° | 120.1° |
| N04 | C03 | C02 | H17 | 120.5° | 120.0° |
| N04 | C03 | C02 | O01 | 151.1° | 65.0° |
| N04 | C03 | H16 | H17 | 118.6° | 120.0° |
| C03 | C02 | C24 | H12 | 64.9° | 57.6° |
| C03 | C02 | C24 | H13 | 53.3° | 177.7° |
| C02 | C03 | H16 | H17 | 118.5° | 119.9° |
| C03 | C02 | C27 | H29 | 58.4° | 179.2° |
| C03 | C02 | C27 | H30 | 61.7° | 59.3° |
| C02 | C03 | N04 | H40 | 98.6° | 0.0° |
| C03 | C02 | O01 | H43 | 62.3° | 60.0° |
| O01 | C02 | C24 | H12 | 49.9° | 62.4° |
| O01 | C02 | C24 | H13 | 168.1° | 57.7° |
| O01 | C02 | C03 | H16 | 88.4° | 174.9° |
| O01 | C02 | C03 | H17 | 30.7° | 55.0° |
| O01 | C02 | C27 | H29 | 171.7° | 59.1° |
| O01 | C02 | C27 | H30 | 51.6° | 60.9° |
| N32 | C31 | N30 | H31 | 180.0° | 180.0° |
| H3 | C13 | C15 | H4 | 7.2° | 145.0° |
| H3 | C13 | C15 | H5 | 148.2° | 0.1° |
| H3 | C13 | C12 | H20 | 173.7° | 171.4° |
| H3 | C13 | C14 | H21 | 148.2° | 0.1° |
| H3 | C13 | C14 | H22 | 7.2° | 145.0° |
| H4 | C15 | C14 | H21 | 141.0° | 145.0° |
| H4 | C15 | C14 | H22 | 0.0° | 0.1° |
| H5 | C15 | C14 | H21 | 0.0° | 0.0° |
| H5 | C15 | C14 | H22 | 141.0° | 144.9° |
| H6 | C17 | C18 | H23 | 17.6° | 24.5° |
| H6 | C17 | C18 | H24 | 144.7° | 106.3° |
| H7 | C17 | C18 | H23 | 110.2° | 155.6° |
| H7 | C17 | C18 | H24 | 16.9° | 24.8° |
| H10 | C21 | C22 | H11 | 0.4° | 0.1° |
| H12 | C24 | C25 | H27 | 47.7° | 57.6° |
| H12 | C24 | C25 | H28 | 71.1° | 62.5° |
| H13 | C24 | C25 | H27 | 165.9° | 177.8° |
| H13 | C24 | C25 | H28 | 47.1° | 57.7° |
| H14 | C26 | C25 | H27 | 49.0° | 59.2° |
| H14 | C26 | C25 | H28 | 69.8° | 60.9° |
| H15 | C26 | C25 | H27 | 168.5° | 179.2° |
| H15 | C26 | C25 | H28 | 49.7° | 59.1° |
| H16 | C03 | N04 | H40 | 140.9° | 120.0° |
| H17 | C03 | N04 | H40 | 21.8° | 120.0° |
| H18 | C07 | C08 | H19 | 0.1° | 0.2° |
| H23 | C18 | C19 | H25 | 110.1° | 155.6° |
| H23 | C18 | C19 | H26 | 17.5° | 24.5° |
| H24 | C18 | C19 | H25 | 17.0° | 24.8° |
| H24 | C18 | C19 | H26 | 144.6° | 106.2° |
| H32 | C35 | N34 | H42 | 75.3° | 120.0° |
| H33 | C35 | N34 | H42 | 43.4° | 120.0° |
| H34 | C37 | C38 | H35 | 0.5° | 0.1° |
| H35 | C38 | C39 | H36 | 0.1° | 0.1° |
| H36 | C39 | C40 | H37 | 0.4° | 0.3° |
| H37 | C40 | C41 | H38 | 0.6° | 0.5° |
