TG3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C37 | C36 | doub | 1.38Å | 1.39Å | Aromatic |
| C37 | C38 | sing | 1.38Å | 1.39Å | Aromatic |
| C36 | C35 | sing | 1.38Å | 1.40Å | Aromatic |
| C38 | C33 | doub | 1.38Å | 1.40Å | Aromatic |
| C35 | C34 | doub | 1.38Å | 1.39Å | Aromatic |
| C33 | C34 | sing | 1.38Å | 1.40Å | Aromatic |
| C33 | C32 | sing | 1.51Å | 1.53Å | |
| C22 | C21 | sing | 1.53Å | 1.52Å | |
| O30 | C29 | doub | 1.22Å | 1.17Å | |
| C32 | O31 | sing | 1.45Å | 1.41Å | |
| O31 | C29 | sing | 1.35Å | 1.41Å | |
| C29 | N28 | sing | 1.35Å | 1.45Å | |
| C23 | C21 | sing | 1.53Å | 1.53Å | |
| C21 | C20 | sing | 1.53Å | 1.54Å | |
| C43 | C42 | sing | 1.53Å | 1.53Å | |
| C20 | C19 | sing | 1.53Å | 1.52Å | |
| O41 | C42 | sing | 1.43Å | 1.41Å | |
| O41 | C39 | sing | 1.43Å | 1.40Å | |
| N24 | C19 | sing | 1.47Å | 1.45Å | |
| N24 | C25 | sing | 1.35Å | 1.47Å | |
| C27 | N28 | sing | 1.46Å | 1.47Å | |
| C27 | C39 | sing | 1.53Å | 1.52Å | |
| C27 | C25 | sing | 1.51Å | 1.55Å | |
| C42 | C44 | sing | 1.53Å | 1.52Å | |
| C42 | C45 | sing | 1.53Å | 1.54Å | |
| C19 | C17 | sing | 1.51Å | 1.54Å | |
| C39 | C40 | sing | 1.53Å | 1.54Å | |
| C01 | C02 | sing | 1.53Å | 1.53Å | |
| C25 | O26 | doub | 1.21Å | 1.17Å | |
| O18 | C17 | doub | 1.21Å | 1.20Å | |
| C17 | N16 | sing | 1.35Å | 1.45Å | |
| C02 | O03 | sing | 1.45Å | 1.40Å | |
| O03 | C04 | sing | 1.34Å | 1.38Å | |
| N16 | C08 | sing | 1.46Å | 1.45Å | |
| C06 | C04 | sing | 1.51Å | 1.50Å | |
| C06 | C07 | sing | 1.53Å | 1.52Å | |
| C04 | O05 | doub | 1.21Å | 1.18Å | |
| C08 | C07 | sing | 1.53Å | 1.53Å | |
| C08 | C09 | sing | 1.53Å | 1.54Å | |
| C11 | C12 | sing | 1.54Å | 1.36Å | |
| C11 | C10 | sing | 1.55Å | 1.53Å | |
| C12 | N13 | sing | 1.47Å | 1.57Å | |
| C10 | C09 | sing | 1.53Å | 1.46Å | |
| C10 | C14 | sing | 1.51Å | 1.59Å | |
| N13 | C14 | sing | 1.34Å | 1.35Å | |
| C14 | O15 | doub | 1.21Å | 1.19Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C02 | H4 | sing | 1.09Å | 1.10Å | |
| C02 | H5 | sing | 1.09Å | 1.10Å | |
| C06 | H6 | sing | 1.09Å | 1.10Å | |
| C06 | H7 | sing | 1.09Å | 1.10Å | |
| C07 | H8 | sing | 1.09Å | 1.10Å | |
| C07 | H9 | sing | 1.09Å | 1.10Å | |
| C08 | H10 | sing | 1.09Å | 1.10Å | |
| C09 | H11 | sing | 1.09Å | 1.10Å | |
| C09 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| N13 | H18 | sing | 0.97Å | 1.00Å | |
| N16 | H19 | sing | 0.97Å | 1.00Å | |
| C19 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H21 | sing | 1.09Å | 1.10Å | |
| C20 | H22 | sing | 1.09Å | 1.10Å | |
| C21 | H23 | sing | 1.09Å | 1.10Å | |
| C22 | H24 | sing | 1.09Å | 1.10Å | |
| C22 | H25 | sing | 1.09Å | 1.10Å | |
| C22 | H26 | sing | 1.09Å | 1.10Å | |
| C23 | H27 | sing | 1.09Å | 1.10Å | |
| C23 | H28 | sing | 1.09Å | 1.10Å | |
| C23 | H29 | sing | 1.09Å | 1.10Å | |
| N24 | H30 | sing | 0.97Å | 1.00Å | |
| C27 | H31 | sing | 1.09Å | 1.10Å | |
| N28 | H32 | sing | 0.97Å | 1.00Å | |
| C32 | H33 | sing | 1.09Å | 1.10Å | |
| C32 | H34 | sing | 1.09Å | 1.10Å | |
| C34 | H35 | sing | 1.08Å | 1.08Å | |
| C35 | H36 | sing | 1.08Å | 1.08Å | |
| C36 | H37 | sing | 1.08Å | 1.08Å | |
| C37 | H38 | sing | 1.08Å | 1.08Å | |
| C38 | H39 | sing | 1.08Å | 1.08Å | |
| C39 | H40 | sing | 1.09Å | 1.10Å | |
| C40 | H41 | sing | 1.09Å | 1.10Å | |
| C40 | H42 | sing | 1.09Å | 1.10Å | |
| C40 | H43 | sing | 1.09Å | 1.10Å | |
| C43 | H44 | sing | 1.09Å | 1.10Å | |
| C43 | H45 | sing | 1.09Å | 1.10Å | |
| C43 | H46 | sing | 1.09Å | 1.10Å | |
| C44 | H47 | sing | 1.09Å | 1.10Å | |
| C44 | H48 | sing | 1.09Å | 1.10Å | |
| C44 | H49 | sing | 1.09Å | 1.10Å | |
| C45 | H50 | sing | 1.09Å | 1.10Å | |
| C45 | H51 | sing | 1.09Å | 1.10Å | |
| C45 | H52 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C36 | C37 | C38 | 120.0° | 120.0° |
| C37 | C36 | C35 | 119.8° | 120.0° |
| C37 | C36 | H37 | 120.1° | 120.0° |
| C36 | C37 | H38 | 120.0° | 120.0° |
| C37 | C38 | C33 | 120.3° | 120.0° |
| C38 | C37 | H38 | 120.0° | 120.0° |
| C37 | C38 | H39 | 119.9° | 120.0° |
| C36 | C35 | C34 | 120.2° | 120.0° |
| C36 | C35 | H36 | 119.9° | 120.0° |
| C35 | C36 | H37 | 120.1° | 120.0° |
| C38 | C33 | C34 | 119.4° | 120.1° |
| C38 | C33 | C32 | 122.1° | 120.0° |
| C33 | C38 | H39 | 119.8° | 120.1° |
| C35 | C34 | C33 | 120.2° | 120.0° |
| C35 | C34 | H35 | 119.9° | 120.0° |
| C34 | C35 | H36 | 119.9° | 120.0° |
| C34 | C33 | C32 | 118.4° | 120.0° |
| C33 | C34 | H35 | 119.9° | 120.1° |
| C33 | C32 | O31 | 116.7° | 109.5° |
| C33 | C32 | H33 | 107.6° | 109.5° |
| C33 | C32 | H34 | 107.6° | 109.5° |
| C22 | C21 | C23 | 109.8° | 109.5° |
| C22 | C21 | C20 | 109.4° | 109.5° |
| C22 | C21 | H23 | 107.2° | 109.4° |
| C21 | C22 | H24 | 109.5° | 109.5° |
| C21 | C22 | H25 | 109.5° | 109.5° |
| C21 | C22 | H26 | 109.5° | 109.4° |
| O30 | C29 | O31 | 120.2° | 120.0° |
| O30 | C29 | N28 | 116.6° | 120.0° |
| C32 | O31 | C29 | 127.7° | 117.0° |
| O31 | C32 | H33 | 107.6° | 109.4° |
| O31 | C32 | H34 | 107.6° | 109.5° |
| O31 | C29 | N28 | 122.9° | 120.0° |
| C29 | N28 | C27 | 116.0° | 120.0° |
| C29 | N28 | H32 | 122.0° | 120.0° |
| C23 | C21 | C20 | 116.0° | 109.5° |
| C23 | C21 | H23 | 107.1° | 109.5° |
| C21 | C23 | H27 | 109.5° | 109.5° |
| C21 | C23 | H28 | 109.5° | 109.5° |
| C21 | C23 | H29 | 109.5° | 109.5° |
| C21 | C20 | C19 | 116.5° | 109.5° |
| C21 | C20 | H21 | 107.7° | 109.5° |
| C21 | C20 | H22 | 107.7° | 109.4° |
| C20 | C21 | H23 | 107.0° | 109.5° |
| C43 | C42 | O41 | 111.6° | 109.5° |
| C43 | C42 | C44 | 108.0° | 109.4° |
| C43 | C42 | C45 | 104.1° | 109.5° |
| C42 | C43 | H44 | 109.5° | 109.5° |
| C42 | C43 | H45 | 109.5° | 109.5° |
| C42 | C43 | H46 | 109.5° | 109.5° |
| C20 | C19 | N24 | 109.3° | 109.5° |
| C20 | C19 | C17 | 112.4° | 109.5° |
| C20 | C19 | H20 | 109.4° | 109.5° |
| C19 | C20 | H21 | 107.7° | 109.5° |
| C19 | C20 | H22 | 107.7° | 109.4° |
| C42 | O41 | C39 | 119.9° | 114.0° |
| O41 | C42 | C44 | 107.0° | 109.5° |
| O41 | C42 | C45 | 112.9° | 109.5° |
| O41 | C39 | C27 | 107.4° | 109.4° |
| O41 | C39 | C40 | 111.8° | 109.5° |
| O41 | C39 | H40 | 110.6° | 109.5° |
| C19 | N24 | C25 | 120.8° | 120.0° |
| N24 | C19 | C17 | 106.4° | 109.5° |
| N24 | C19 | H20 | 110.3° | 109.4° |
| C19 | N24 | H30 | 119.5° | 120.0° |
| N24 | C25 | C27 | 119.1° | 120.1° |
| N24 | C25 | O26 | 120.7° | 120.0° |
| C25 | N24 | H30 | 119.6° | 120.0° |
| N28 | C27 | C39 | 109.3° | 109.5° |
| N28 | C27 | C25 | 108.5° | 109.5° |
| N28 | C27 | H31 | 109.2° | 109.5° |
| C27 | N28 | H32 | 122.0° | 120.0° |
| C39 | C27 | C25 | 112.9° | 109.5° |
| C27 | C39 | C40 | 109.6° | 109.5° |
| C39 | C27 | H31 | 108.6° | 109.4° |
| C27 | C39 | H40 | 108.9° | 109.4° |
| C27 | C25 | O26 | 120.1° | 119.9° |
| C25 | C27 | H31 | 108.3° | 109.4° |
| C44 | C42 | C45 | 113.1° | 109.5° |
| C42 | C44 | H47 | 109.5° | 109.4° |
| C42 | C44 | H48 | 109.5° | 109.5° |
| C42 | C44 | H49 | 109.5° | 109.4° |
| C42 | C45 | H50 | 109.5° | 109.4° |
| C42 | C45 | H51 | 109.5° | 109.5° |
| C42 | C45 | H52 | 109.4° | 109.5° |
| C19 | C17 | O18 | 123.5° | 120.0° |
| C19 | C17 | N16 | 115.8° | 120.0° |
| C17 | C19 | H20 | 109.0° | 109.5° |
| C40 | C39 | H40 | 108.6° | 109.5° |
| C39 | C40 | H41 | 109.5° | 109.4° |
| C39 | C40 | H42 | 109.5° | 109.5° |
| C39 | C40 | H43 | 109.5° | 109.5° |
| C01 | C02 | O03 | 102.9° | 109.5° |
| C02 | C01 | H1 | 109.5° | 109.5° |
| C02 | C01 | H2 | 109.5° | 109.6° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| C01 | C02 | H4 | 111.1° | 109.5° |
| C01 | C02 | H5 | 111.1° | 109.5° |
| O18 | C17 | N16 | 120.7° | 120.0° |
| C17 | N16 | C08 | 124.4° | 120.0° |
| C17 | N16 | H19 | 117.8° | 120.0° |
| C02 | O03 | C04 | 118.5° | 117.0° |
| O03 | C02 | H4 | 111.1° | 109.4° |
| O03 | C02 | H5 | 111.1° | 109.5° |
| O03 | C04 | C06 | 111.2° | 120.0° |
| O03 | C04 | O05 | 122.5° | 120.0° |
| N16 | C08 | C07 | 103.3° | 109.5° |
| N16 | C08 | C09 | 108.6° | 109.5° |
| N16 | C08 | H10 | 111.3° | 109.5° |
| C08 | N16 | H19 | 117.8° | 120.0° |
| C04 | C06 | C07 | 118.4° | 109.5° |
| C06 | C04 | O05 | 126.3° | 120.0° |
| C04 | C06 | H6 | 107.2° | 109.4° |
| C04 | C06 | H7 | 107.2° | 109.5° |
| C06 | C07 | C08 | 106.9° | 109.5° |
| C07 | C06 | H6 | 107.2° | 109.4° |
| C07 | C06 | H7 | 107.2° | 109.5° |
| C06 | C07 | H8 | 110.1° | 109.4° |
| C06 | C07 | H9 | 110.1° | 109.5° |
| C07 | C08 | C09 | 113.5° | 109.5° |
| C08 | C07 | H8 | 110.1° | 109.4° |
| C08 | C07 | H9 | 110.1° | 109.5° |
| C07 | C08 | H10 | 110.1° | 109.4° |
| C08 | C09 | C10 | 113.9° | 109.5° |
| C09 | C08 | H10 | 109.9° | 109.5° |
| C08 | C09 | H11 | 108.4° | 109.5° |
| C08 | C09 | H12 | 108.3° | 109.4° |
| C12 | C11 | C10 | 104.8° | 101.8° |
| C11 | C12 | N13 | 105.8° | 105.5° |
| C12 | C11 | H14 | 110.6° | 111.0° |
| C12 | C11 | H15 | 110.6° | 111.0° |
| C11 | C12 | H16 | 110.4° | 110.2° |
| C11 | C12 | H17 | 110.4° | 110.2° |
| C11 | C10 | C09 | 111.4° | 110.5° |
| C11 | C10 | C14 | 103.9° | 104.2° |
| C11 | C10 | H13 | 110.5° | 110.6° |
| C10 | C11 | H14 | 110.6° | 111.0° |
| C10 | C11 | H15 | 110.6° | 111.0° |
| C12 | N13 | C14 | 110.1° | 111.3° |
| N13 | C12 | H16 | 110.4° | 110.2° |
| N13 | C12 | H17 | 110.4° | 110.3° |
| C12 | N13 | H18 | 124.9° | 124.4° |
| C09 | C10 | C14 | 109.6° | 110.5° |
| C10 | C09 | H11 | 108.4° | 109.5° |
| C10 | C09 | H12 | 108.4° | 109.5° |
| C09 | C10 | H13 | 111.5° | 110.4° |
| C10 | C14 | N13 | 104.9° | 110.1° |
| C10 | C14 | O15 | 127.8° | 124.9° |
| C14 | C10 | H13 | 109.7° | 110.5° |
| N13 | C14 | O15 | 127.3° | 125.0° |
| C14 | N13 | H18 | 124.9° | 124.3° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.4° |
| H4 | C02 | H5 | 109.5° | 109.4° |
| H6 | C06 | H7 | 109.5° | 109.5° |
| H8 | C07 | H9 | 109.5° | 109.5° |
| H11 | C09 | H12 | 109.5° | 109.5° |
| H14 | C11 | H15 | 109.4° | 110.9° |
| H16 | C12 | H17 | 109.5° | 110.3° |
| H21 | C20 | H22 | 109.5° | 109.5° |
| H24 | C22 | H25 | 109.4° | 109.5° |
| H24 | C22 | H26 | 109.5° | 109.5° |
| H25 | C22 | H26 | 109.5° | 109.5° |
| H27 | C23 | H28 | 109.4° | 109.4° |
| H27 | C23 | H29 | 109.5° | 109.4° |
| H28 | C23 | H29 | 109.5° | 109.5° |
| H33 | C32 | H34 | 109.5° | 109.5° |
| H41 | C40 | H42 | 109.5° | 109.5° |
| H41 | C40 | H43 | 109.5° | 109.4° |
| H42 | C40 | H43 | 109.4° | 109.5° |
| H44 | C43 | H45 | 109.4° | 109.5° |
| H44 | C43 | H46 | 109.5° | 109.4° |
| H45 | C43 | H46 | 109.5° | 109.4° |
| H47 | C44 | H48 | 109.5° | 109.5° |
| H47 | C44 | H49 | 109.5° | 109.5° |
| H48 | C44 | H49 | 109.5° | 109.5° |
| H50 | C45 | H51 | 109.5° | 109.4° |
| H50 | C45 | H52 | 109.5° | 109.5° |
| H51 | C45 | H52 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C36 | C37 | C38 | H38 | 180.0° | 179.6° |
| C37 | C36 | C35 | H37 | 180.0° | 179.9° |
| C36 | C37 | C38 | C33 | 1.3° | 0.7° |
| C37 | C36 | C35 | C34 | 0.5° | 0.1° |
| C37 | C36 | C35 | H36 | 179.5° | 180.0° |
| C36 | C37 | C38 | H39 | 178.7° | 180.0° |
| C38 | C37 | C36 | C35 | 0.6° | 0.4° |
| C37 | C38 | C33 | H39 | 180.0° | 179.4° |
| C37 | C38 | C33 | C34 | 1.9° | 0.6° |
| C37 | C38 | C33 | C32 | 179.9° | 179.6° |
| C38 | C37 | C36 | H37 | 179.4° | 179.7° |
| C36 | C35 | C34 | H36 | 180.0° | 180.0° |
| C36 | C35 | C34 | C33 | 1.1° | 0.0° |
| C36 | C35 | C34 | H35 | 178.9° | 180.0° |
| C35 | C36 | C37 | H38 | 179.4° | 180.0° |
| C38 | C33 | C34 | C35 | 1.8° | 0.3° |
| C38 | C33 | C34 | C32 | 178.1° | 179.7° |
| C38 | C33 | C32 | O31 | 44.1° | 90.3° |
| C38 | C33 | C32 | H33 | 165.2° | 149.7° |
| C38 | C33 | C32 | H34 | 76.9° | 29.7° |
| C38 | C33 | C34 | H35 | 178.2° | 179.7° |
| C33 | C38 | C37 | H38 | 178.7° | 179.7° |
| C35 | C34 | C33 | H35 | 180.0° | 180.0° |
| C35 | C34 | C33 | C32 | 179.9° | 180.0° |
| C34 | C35 | C36 | H37 | 179.5° | 179.9° |
| C34 | C33 | C32 | O31 | 137.9° | 90.0° |
| C34 | C33 | C32 | H33 | 16.8° | 30.0° |
| C34 | C33 | C32 | H34 | 101.1° | 150.0° |
| C33 | C34 | C35 | H36 | 178.9° | 180.0° |
| C34 | C33 | C38 | H39 | 178.1° | 180.0° |
| C33 | C32 | O31 | H33 | 121.1° | 120.0° |
| C33 | C32 | O31 | H34 | 121.0° | 120.0° |
| C33 | C32 | O31 | C29 | 30.6° | 180.0° |
| C33 | C32 | H33 | H34 | 116.7° | 120.0° |
| C32 | C33 | C34 | H35 | 0.1° | 0.0° |
| C32 | C33 | C38 | H39 | 0.1° | 0.3° |
| C22 | C21 | C23 | C20 | 124.6° | 120.0° |
| C22 | C21 | C23 | H23 | 116.0° | 120.0° |
| C22 | C21 | C20 | H23 | 115.8° | 119.9° |
| C22 | C21 | C20 | C19 | 160.3° | 67.4° |
| C22 | C21 | C20 | H21 | 78.6° | 52.7° |
| C22 | C21 | C20 | H22 | 39.3° | 172.7° |
| C21 | C22 | H24 | H25 | 120.0° | 120.1° |
| C21 | C22 | H24 | H26 | 120.0° | 119.9° |
| C21 | C22 | H25 | H26 | 120.0° | 119.9° |
| C22 | C21 | C23 | H27 | 180.0° | 180.0° |
| C22 | C21 | C23 | H28 | 60.0° | 60.0° |
| C22 | C21 | C23 | H29 | 60.0° | 60.0° |
| O30 | C29 | O31 | C32 | 79.7° | 0.1° |
| O30 | C29 | O31 | N28 | 173.0° | 179.9° |
| O30 | C29 | N28 | C27 | 19.9° | 5.0° |
| O30 | C29 | N28 | H32 | 160.1° | 175.1° |
| C32 | O31 | C29 | N28 | 107.3° | 180.0° |
| O31 | C32 | H33 | H34 | 116.7° | 120.0° |
| O31 | C29 | N28 | C27 | 153.3° | 175.1° |
| O31 | C29 | N28 | H32 | 26.7° | 4.8° |
| C29 | O31 | C32 | H33 | 90.5° | 60.0° |
| C29 | O31 | C32 | H34 | 151.6° | 60.0° |
| C29 | N28 | C27 | H32 | 180.0° | 179.9° |
| C29 | N28 | C27 | C39 | 124.0° | 96.5° |
| C29 | N28 | C27 | C25 | 112.5° | 143.4° |
| C29 | N28 | C27 | H31 | 5.3° | 23.4° |
| C23 | C21 | C20 | H23 | 119.4° | 120.0° |
| C23 | C21 | C20 | C19 | 35.6° | 172.6° |
| C23 | C21 | C20 | H21 | 156.6° | 67.4° |
| C23 | C21 | C20 | H22 | 85.5° | 52.6° |
| C23 | C21 | C22 | H24 | 180.0° | 63.9° |
| C23 | C21 | C22 | H25 | 60.0° | 176.0° |
| C23 | C21 | C22 | H26 | 60.0° | 56.0° |
| C21 | C23 | H27 | H28 | 120.0° | 120.0° |
| C21 | C23 | H27 | H29 | 120.0° | 120.0° |
| C21 | C23 | H28 | H29 | 120.0° | 120.0° |
| C21 | C20 | C19 | H21 | 121.0° | 120.1° |
| C21 | C20 | C19 | H22 | 121.0° | 120.0° |
| C21 | C20 | C19 | N24 | 87.3° | 178.0° |
| C21 | C20 | C19 | C17 | 154.8° | 62.0° |
| C21 | C20 | C19 | H20 | 33.5° | 58.1° |
| C21 | C20 | H21 | H22 | 116.8° | 120.0° |
| C20 | C21 | C22 | H24 | 51.7° | 176.0° |
| C20 | C21 | C22 | H25 | 171.7° | 55.9° |
| C20 | C21 | C22 | H26 | 68.3° | 64.0° |
| C20 | C21 | C23 | H27 | 55.4° | 60.0° |
| C20 | C21 | C23 | H28 | 64.6° | 180.0° |
| C20 | C21 | C23 | H29 | 175.4° | 60.0° |
| C43 | C42 | O41 | C44 | 118.0° | 119.9° |
| C43 | C42 | O41 | C45 | 117.0° | 120.1° |
| C43 | C42 | O41 | C39 | 167.0° | 64.1° |
| C43 | C42 | C44 | C45 | 114.7° | 120.0° |
| C42 | C43 | H44 | H45 | 120.0° | 120.1° |
| C42 | C43 | H44 | H46 | 120.0° | 120.0° |
| C42 | C43 | H45 | H46 | 120.0° | 120.0° |
| C43 | C42 | C44 | H47 | 180.0° | 178.9° |
| C43 | C42 | C44 | H48 | 60.0° | 58.9° |
| C43 | C42 | C44 | H49 | 60.0° | 61.1° |
| C43 | C42 | C45 | H50 | 180.0° | 60.0° |
| C43 | C42 | C45 | H51 | 60.0° | 60.0° |
| C43 | C42 | C45 | H52 | 60.0° | 180.0° |
| C20 | C19 | N24 | C17 | 121.6° | 120.0° |
| C20 | C19 | N24 | H20 | 120.3° | 120.0° |
| C20 | C19 | N24 | C25 | 166.7° | 87.0° |
| C20 | C19 | C17 | H20 | 121.4° | 120.0° |
| C20 | C19 | C17 | O18 | 75.7° | 107.8° |
| C20 | C19 | C17 | N16 | 104.8° | 72.1° |
| C19 | C20 | H21 | H22 | 116.8° | 120.0° |
| C19 | C20 | C21 | H23 | 83.9° | 52.5° |
| C20 | C19 | N24 | H30 | 13.3° | 93.0° |
| C42 | O41 | C39 | C27 | 135.1° | 139.2° |
| O41 | C42 | C44 | C45 | 125.0° | 120.0° |
| C42 | O41 | C39 | C40 | 104.7° | 100.8° |
| C42 | O41 | C39 | H40 | 16.5° | 19.2° |
| O41 | C42 | C43 | H44 | 180.0° | 57.7° |
| O41 | C42 | C43 | H45 | 60.0° | 177.7° |
| O41 | C42 | C43 | H46 | 60.0° | 62.3° |
| O41 | C42 | C44 | H47 | 59.7° | 61.1° |
| O41 | C42 | C44 | H48 | 179.7° | 178.9° |
| O41 | C42 | C44 | H49 | 60.3° | 58.9° |
| O41 | C42 | C45 | H50 | 58.7° | 60.1° |
| O41 | C42 | C45 | H51 | 61.3° | 180.0° |
| O41 | C42 | C45 | H52 | 178.7° | 60.0° |
| O41 | C39 | C27 | N28 | 62.3° | 60.5° |
| O41 | C39 | C27 | C40 | 121.6° | 120.0° |
| O41 | C39 | C27 | H40 | 119.7° | 120.0° |
| O41 | C39 | C27 | C25 | 176.8° | 59.5° |
| C39 | O41 | C42 | C44 | 75.1° | 55.9° |
| C39 | O41 | C42 | C45 | 50.0° | 175.9° |
| O41 | C39 | C40 | H40 | 122.2° | 120.0° |
| O41 | C39 | C27 | H31 | 56.7° | 179.5° |
| O41 | C39 | C40 | H41 | 180.0° | 62.3° |
| O41 | C39 | C40 | H42 | 60.0° | 57.7° |
| O41 | C39 | C40 | H43 | 60.0° | 177.8° |
| C19 | N24 | C25 | H30 | 180.0° | 180.0° |
| C19 | N24 | C25 | C27 | 179.6° | 175.6° |
| N24 | C19 | C17 | H20 | 119.0° | 120.0° |
| C19 | N24 | C25 | O26 | 0.0° | 4.5° |
| N24 | C19 | C17 | O18 | 43.9° | 12.2° |
| N24 | C19 | C17 | N16 | 135.7° | 167.8° |
| N24 | C19 | C20 | H21 | 151.6° | 57.9° |
| N24 | C19 | C20 | H22 | 33.7° | 62.0° |
| N24 | C25 | C27 | N28 | 114.8° | 173.0° |
| N24 | C25 | C27 | C39 | 123.8° | 66.9° |
| N24 | C25 | C27 | O26 | 179.6° | 179.9° |
| C25 | N24 | C19 | C17 | 71.7° | 153.0° |
| C25 | N24 | C19 | H20 | 46.4° | 33.0° |
| N24 | C25 | C27 | H31 | 3.6° | 53.0° |
| N28 | C27 | C39 | C25 | 120.9° | 120.1° |
| N28 | C27 | C39 | H31 | 119.1° | 120.0° |
| N28 | C27 | C25 | H31 | 118.4° | 120.0° |
| N28 | C27 | C39 | C40 | 176.1° | 59.5° |
| N28 | C27 | C25 | O26 | 65.6° | 7.1° |
| N28 | C27 | C39 | H40 | 57.4° | 179.5° |
| C39 | C27 | C25 | H31 | 120.3° | 120.0° |
| C27 | C39 | C40 | H40 | 118.8° | 120.0° |
| C39 | C27 | C25 | O26 | 55.8° | 113.0° |
| C39 | C27 | N28 | H32 | 56.0° | 83.5° |
| C27 | C39 | C40 | H41 | 61.1° | 57.7° |
| C27 | C39 | C40 | H42 | 58.9° | 177.7° |
| C27 | C39 | C40 | H43 | 178.9° | 62.2° |
| C25 | C27 | C39 | C40 | 55.2° | 179.6° |
| C27 | C25 | N24 | H30 | 0.4° | 4.4° |
| C25 | C27 | N28 | H32 | 67.5° | 36.5° |
| C25 | C27 | C39 | H40 | 63.5° | 60.4° |
| C44 | C42 | C43 | H44 | 62.7° | 62.3° |
| C44 | C42 | C43 | H45 | 177.3° | 57.7° |
| C44 | C42 | C43 | H46 | 57.3° | 177.7° |
| C42 | C44 | H47 | H48 | 120.0° | 120.0° |
| C42 | C44 | H47 | H49 | 120.0° | 119.9° |
| C42 | C44 | H48 | H49 | 120.0° | 120.0° |
| C44 | C42 | C45 | H50 | 63.0° | 179.9° |
| C44 | C42 | C45 | H51 | 177.0° | 60.0° |
| C44 | C42 | C45 | H52 | 57.0° | 60.0° |
| C45 | C42 | C43 | H44 | 57.8° | 177.7° |
| C45 | C42 | C43 | H45 | 62.2° | 62.2° |
| C45 | C42 | C43 | H46 | 177.8° | 57.8° |
| C45 | C42 | C44 | H47 | 65.3° | 58.9° |
| C45 | C42 | C44 | H48 | 54.7° | 61.1° |
| C45 | C42 | C44 | H49 | 174.7° | 178.9° |
| C42 | C45 | H50 | H51 | 120.0° | 120.0° |
| C42 | C45 | H50 | H52 | 120.0° | 120.0° |
| C42 | C45 | H51 | H52 | 120.0° | 120.0° |
| C19 | C17 | O18 | N16 | 179.5° | 180.0° |
| C19 | C17 | N16 | C08 | 179.5° | 176.0° |
| C19 | C17 | N16 | H19 | 0.4° | 4.0° |
| C17 | C19 | C20 | H21 | 33.8° | 178.0° |
| C17 | C19 | C20 | H22 | 84.2° | 58.0° |
| C17 | C19 | N24 | H30 | 108.3° | 27.0° |
| C40 | C39 | C27 | H31 | 64.9° | 60.5° |
| C39 | C40 | H41 | H42 | 120.0° | 120.0° |
| C39 | C40 | H41 | H43 | 120.0° | 120.0° |
| C39 | C40 | H42 | H43 | 120.0° | 120.0° |
| C01 | C02 | O03 | H4 | 118.9° | 120.0° |
| C01 | C02 | O03 | H5 | 118.9° | 120.1° |
| C01 | C02 | O03 | C04 | 160.0° | 180.0° |
| C02 | C01 | H1 | H2 | 120.0° | 120.1° |
| C02 | C01 | H1 | H3 | 120.0° | 120.0° |
| C02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C01 | C02 | H4 | H5 | 123.0° | 120.0° |
| O26 | C25 | N24 | H30 | 180.0° | 175.5° |
| O26 | C25 | C27 | H31 | 176.1° | 127.1° |
| O18 | C17 | N16 | C08 | 0.0° | 4.0° |
| O18 | C17 | N16 | H19 | 180.0° | 176.0° |
| O18 | C17 | C19 | H20 | 162.8° | 132.2° |
| C17 | N16 | C08 | H19 | 180.0° | 180.0° |
| C17 | N16 | C08 | C07 | 122.3° | 152.1° |
| C17 | N16 | C08 | C09 | 116.9° | 87.9° |
| C17 | N16 | C08 | H10 | 4.2° | 32.1° |
| N16 | C17 | C19 | H20 | 16.7° | 47.9° |
| C02 | O03 | C04 | C06 | 155.0° | 180.0° |
| C02 | O03 | C04 | O05 | 27.2° | 0.0° |
| O03 | C02 | C01 | H1 | 180.0° | 60.0° |
| O03 | C02 | C01 | H2 | 60.0° | 180.0° |
| O03 | C02 | C01 | H3 | 60.0° | 60.0° |
| O03 | C02 | H4 | H5 | 123.1° | 120.0° |
| O03 | C04 | C06 | O05 | 177.7° | 180.0° |
| O03 | C04 | C06 | C07 | 178.1° | 180.0° |
| C04 | O03 | C02 | H4 | 41.1° | 60.0° |
| C04 | O03 | C02 | H5 | 81.0° | 59.9° |
| O03 | C04 | C06 | H6 | 56.8° | 60.0° |
| O03 | C04 | C06 | H7 | 60.6° | 60.0° |
| N16 | C08 | C07 | C06 | 74.6° | 65.0° |
| N16 | C08 | C07 | C09 | 117.4° | 120.0° |
| N16 | C08 | C07 | H10 | 118.9° | 120.0° |
| N16 | C08 | C09 | H10 | 122.0° | 120.0° |
| N16 | C08 | C09 | C10 | 66.2° | 174.8° |
| N16 | C08 | C07 | H8 | 45.1° | 55.0° |
| N16 | C08 | C07 | H9 | 165.8° | 175.0° |
| N16 | C08 | C09 | H11 | 54.5° | 54.8° |
| N16 | C08 | C09 | H12 | 173.1° | 65.2° |
| C04 | C06 | C07 | H6 | 121.3° | 119.9° |
| C04 | C06 | C07 | H7 | 121.3° | 120.0° |
| C04 | C06 | C07 | C08 | 127.4° | 180.0° |
| C04 | C06 | H6 | H7 | 116.0° | 120.0° |
| C04 | C06 | C07 | H8 | 113.0° | 60.1° |
| C04 | C06 | C07 | H9 | 7.8° | 60.0° |
| C07 | C06 | C04 | O05 | 4.2° | 0.1° |
| C06 | C07 | C08 | H8 | 119.6° | 119.9° |
| C06 | C07 | C08 | H9 | 119.6° | 120.1° |
| C06 | C07 | C08 | C09 | 168.0° | 175.0° |
| C07 | C06 | H6 | H7 | 116.0° | 120.0° |
| C06 | C07 | H8 | H9 | 121.2° | 120.0° |
| C06 | C07 | C08 | H10 | 44.3° | 55.0° |
| O05 | C04 | C06 | H6 | 125.5° | 120.0° |
| O05 | C04 | C06 | H7 | 117.1° | 120.0° |
| C07 | C08 | C09 | H10 | 123.8° | 120.0° |
| C07 | C08 | C09 | C10 | 179.6° | 65.2° |
| C08 | C07 | C06 | H6 | 6.1° | 60.1° |
| C08 | C07 | C06 | H7 | 111.3° | 60.0° |
| C08 | C07 | H8 | H9 | 121.1° | 120.0° |
| C07 | C08 | C09 | H11 | 59.8° | 174.8° |
| C07 | C08 | C09 | H12 | 58.9° | 54.8° |
| C07 | C08 | N16 | H19 | 57.7° | 27.9° |
| C08 | C09 | C10 | C11 | 63.5° | 178.7° |
| C08 | C09 | C10 | H11 | 120.7° | 120.0° |
| C08 | C09 | C10 | H12 | 120.6° | 119.9° |
| C08 | C09 | C10 | C14 | 177.9° | 66.5° |
| C09 | C08 | C07 | H8 | 72.3° | 65.0° |
| C09 | C08 | C07 | H9 | 48.4° | 55.0° |
| C08 | C09 | H11 | H12 | 117.9° | 120.0° |
| C08 | C09 | C10 | H13 | 60.4° | 56.0° |
| C09 | C08 | N16 | H19 | 63.1° | 92.1° |
| C12 | C11 | C10 | H14 | 119.3° | 118.2° |
| C12 | C11 | C10 | H15 | 119.3° | 118.1° |
| C11 | C12 | N13 | H16 | 119.4° | 119.0° |
| C11 | C12 | N13 | H17 | 119.4° | 119.0° |
| C12 | C11 | C10 | C09 | 149.0° | 93.9° |
| C12 | C11 | C10 | C14 | 31.1° | 24.8° |
| C11 | C12 | N13 | C14 | 21.2° | 17.0° |
| C12 | C11 | C10 | H13 | 86.5° | 143.5° |
| C12 | C11 | H14 | H15 | 122.1° | 123.8° |
| C11 | C12 | H16 | H17 | 121.7° | 122.0° |
| C11 | C12 | N13 | H18 | 158.8° | 163.0° |
| C10 | C11 | C12 | N13 | 31.4° | 25.4° |
| C11 | C10 | C09 | C14 | 114.4° | 114.7° |
| C11 | C10 | C09 | H13 | 124.0° | 122.7° |
| C11 | C10 | C14 | H13 | 118.1° | 118.9° |
| C11 | C10 | C14 | N13 | 17.6° | 16.2° |
| C11 | C10 | C14 | O15 | 163.2° | 163.7° |
| C11 | C10 | C09 | H11 | 175.8° | 61.3° |
| C11 | C10 | C09 | H12 | 57.1° | 58.8° |
| C10 | C11 | H14 | H15 | 122.2° | 123.8° |
| C10 | C11 | C12 | H16 | 150.8° | 93.6° |
| C10 | C11 | C12 | H17 | 88.0° | 144.4° |
| C12 | N13 | C14 | C10 | 0.7° | 0.4° |
| C12 | N13 | C14 | H18 | 180.0° | 180.0° |
| C12 | N13 | C14 | O15 | 178.6° | 179.7° |
| N13 | C12 | C11 | H14 | 150.7° | 143.5° |
| N13 | C12 | C11 | H15 | 87.9° | 92.7° |
| N13 | C12 | H16 | H17 | 121.7° | 122.0° |
| C09 | C10 | C14 | H13 | 122.7° | 122.5° |
| C09 | C10 | C14 | N13 | 136.7° | 102.4° |
| C09 | C10 | C14 | O15 | 44.0° | 77.7° |
| C10 | C09 | C08 | H10 | 55.7° | 54.8° |
| C10 | C09 | H11 | H12 | 118.0° | 120.0° |
| C09 | C10 | C11 | H14 | 91.7° | 24.3° |
| C09 | C10 | C11 | H15 | 29.7° | 148.0° |
| C10 | C14 | N13 | O15 | 179.2° | 179.9° |
| C14 | C10 | C09 | H11 | 61.4° | 53.5° |
| C14 | C10 | C09 | H12 | 57.3° | 173.5° |
| C14 | C10 | C11 | H14 | 150.4° | 142.9° |
| C14 | C10 | C11 | H15 | 88.1° | 93.4° |
| C10 | C14 | N13 | H18 | 179.3° | 179.6° |
| N13 | C14 | C10 | H13 | 100.6° | 135.1° |
| C14 | N13 | C12 | H16 | 140.6° | 101.9° |
| C14 | N13 | C12 | H17 | 98.2° | 136.0° |
| O15 | C14 | C10 | H13 | 78.7° | 44.8° |
| O15 | C14 | N13 | H18 | 1.4° | 0.4° |
| H1 | C01 | H2 | H3 | 120.0° | 119.9° |
| H1 | C01 | C02 | H4 | 61.1° | 180.0° |
| H1 | C01 | C02 | H5 | 61.0° | 60.1° |
| H2 | C01 | C02 | H4 | 58.9° | 60.0° |
| H2 | C01 | C02 | H5 | 179.0° | 60.0° |
| H3 | C01 | C02 | H4 | 179.0° | 60.0° |
| H3 | C01 | C02 | H5 | 58.9° | 179.9° |
| H6 | C06 | C07 | H8 | 125.7° | 180.0° |
| H6 | C06 | C07 | H9 | 113.5° | 60.0° |
| H7 | C06 | C07 | H8 | 8.3° | 60.0° |
| H7 | C06 | C07 | H9 | 129.1° | NaN° |
| H8 | C07 | C08 | H10 | 164.0° | 175.0° |
| H9 | C07 | C08 | H10 | 75.3° | 65.0° |
| H10 | C08 | C09 | H11 | 176.4° | 65.2° |
| H10 | C08 | C09 | H12 | 64.9° | 174.7° |
| H10 | C08 | N16 | H19 | 175.8° | 147.9° |
| H11 | C09 | C10 | H13 | 60.2° | 176.0° |
| H12 | C09 | C10 | H13 | 178.9° | 63.9° |
| H13 | C10 | C11 | H14 | 32.8° | 98.3° |
| H13 | C10 | C11 | H15 | 154.2° | 25.4° |
| H14 | C11 | C12 | H16 | 89.9° | 24.6° |
| H14 | C11 | C12 | H17 | 31.3° | 97.4° |
| H15 | C11 | C12 | H16 | 31.5° | 148.3° |
| H15 | C11 | C12 | H17 | 152.7° | 26.3° |
| H16 | C12 | N13 | H18 | 39.4° | 78.1° |
| H17 | C12 | N13 | H18 | 81.8° | 44.0° |
| H20 | C19 | C20 | H21 | 87.5° | 62.0° |
| H20 | C19 | C20 | H22 | 154.6° | 178.0° |
| H20 | C19 | N24 | H30 | 133.6° | 147.0° |
| H21 | C20 | C21 | H23 | 37.1° | 172.6° |
| H22 | C20 | C21 | H23 | 155.1° | 67.4° |
| H23 | C21 | C22 | H24 | 64.0° | 56.1° |
| H23 | C21 | C22 | H25 | 56.0° | 64.0° |
| H23 | C21 | C22 | H26 | 176.0° | 176.0° |
| H23 | C21 | C23 | H27 | 64.0° | 60.0° |
| H23 | C21 | C23 | H28 | 176.0° | 60.0° |
| H23 | C21 | C23 | H29 | 56.0° | 180.0° |
| H24 | C22 | H25 | H26 | 120.0° | 120.0° |
| H27 | C23 | H28 | H29 | 119.9° | 119.9° |
| H31 | C27 | N28 | H32 | 174.7° | 156.5° |
| H31 | C27 | C39 | H40 | 176.5° | 59.6° |
| H35 | C34 | C35 | H36 | 1.1° | 0.0° |
| H36 | C35 | C36 | H37 | 0.5° | 0.1° |
| H37 | C36 | C37 | H38 | 0.6° | 0.1° |
| H38 | C37 | C38 | H39 | 1.3° | 0.3° |
| H40 | C39 | C40 | H41 | 57.7° | 177.7° |
| H40 | C39 | C40 | H42 | 177.8° | 62.3° |
| H40 | C39 | C40 | H43 | 62.3° | 57.8° |
| H41 | C40 | H42 | H43 | 120.0° | 120.0° |
| H44 | C43 | H45 | H46 | 120.0° | 119.9° |
| H47 | C44 | H48 | H49 | 120.0° | 120.0° |
| H50 | C45 | H51 | H52 | 120.0° | 120.1° |
