IXC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C43 | C42 | doub | 1.38Å | 1.41Å | Aromatic |
| C43 | C44 | sing | 1.38Å | 1.40Å | Aromatic |
| C42 | C41 | sing | 1.40Å | 1.40Å | Aromatic |
| O48 | C40 | doub | 1.22Å | 1.19Å | |
| C44 | C45 | doub | 1.38Å | 1.41Å | Aromatic |
| C41 | C40 | sing | 1.48Å | 1.55Å | |
| C41 | C46 | doub | 1.40Å | 1.39Å | Aromatic |
| C40 | N39 | sing | 1.34Å | 1.43Å | |
| O50 | C49 | sing | 1.36Å | 1.37Å | |
| C45 | C46 | sing | 1.38Å | 1.42Å | Aromatic |
| C46 | C47 | sing | 1.51Å | 1.54Å | |
| N39 | C47 | sing | 1.47Å | 1.45Å | |
| N39 | C38 | sing | 1.46Å | 1.47Å | |
| C33 | S32 | sing | 1.81Å | 1.83Å | |
| C38 | C37 | sing | 1.51Å | 1.56Å | |
| C49 | C37 | doub | 1.38Å | 1.38Å | Aromatic |
| C49 | C51 | sing | 1.39Å | 1.35Å | Aromatic |
| S32 | C31 | sing | 1.76Å | 1.83Å | |
| C37 | C36 | sing | 1.40Å | 1.40Å | Aromatic |
| C51 | C52 | doub | 1.38Å | 1.42Å | Aromatic |
| C31 | N34 | doub | 1.31Å | 1.38Å | Aromatic |
| C31 | N30 | sing | 1.36Å | 1.35Å | Aromatic |
| C36 | C53 | doub | 1.40Å | 1.36Å | Aromatic |
| C36 | C02 | sing | 1.48Å | 1.51Å | |
| C52 | C53 | sing | 1.38Å | 1.37Å | Aromatic |
| N34 | C09 | sing | 1.35Å | 1.32Å | Aromatic |
| C02 | N03 | sing | 1.35Å | 1.46Å | |
| C02 | O01 | doub | 1.22Å | 1.20Å | |
| N03 | C04 | sing | 1.40Å | 1.47Å | |
| N30 | C10 | sing | 1.38Å | 1.36Å | Aromatic |
| C35 | C04 | doub | 1.39Å | 1.36Å | Aromatic |
| C35 | C08 | sing | 1.39Å | 1.37Å | Aromatic |
| C09 | C08 | sing | 1.48Å | 1.62Å | |
| C09 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C04 | C05 | sing | 1.39Å | 1.40Å | Aromatic |
| C08 | C07 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.47Å | 1.60Å | |
| C05 | C06 | doub | 1.38Å | 1.38Å | Aromatic |
| C07 | C06 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | N24 | sing | 1.47Å | 1.44Å | |
| C23 | C22 | sing | 1.53Å | 1.54Å | |
| C11 | C29 | doub | 1.40Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.40Å | 1.41Å | Aromatic |
| C25 | N24 | sing | 1.47Å | 1.42Å | |
| C25 | C26 | sing | 1.53Å | 1.54Å | |
| C26 | N21 | sing | 1.47Å | 1.50Å | |
| C19 | C18 | doub | 1.38Å | 1.42Å | Aromatic |
| C19 | C20 | sing | 1.39Å | 1.40Å | Aromatic |
| C29 | C15 | sing | 1.39Å | 1.41Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C22 | N21 | sing | 1.47Å | 1.50Å | |
| C18 | C17 | sing | 1.39Å | 1.37Å | Aromatic |
| N21 | C20 | sing | 1.40Å | 1.48Å | |
| C20 | C27 | doub | 1.39Å | 1.37Å | Aromatic |
| C15 | N14 | doub | 1.33Å | 1.34Å | Aromatic |
| C15 | N16 | sing | 1.39Å | 1.46Å | |
| C13 | N14 | sing | 1.32Å | 1.33Å | Aromatic |
| C17 | N16 | sing | 1.40Å | 1.47Å | |
| C17 | C28 | doub | 1.39Å | 1.42Å | Aromatic |
| C27 | C28 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C22 | H2 | sing | 1.09Å | 1.10Å | |
| C22 | H3 | sing | 1.09Å | 1.10Å | |
| C26 | H4 | sing | 1.09Å | 1.10Å | |
| C26 | H5 | sing | 1.09Å | 1.10Å | |
| C28 | H6 | sing | 1.08Å | 1.08Å | |
| C05 | H7 | sing | 1.08Å | 1.08Å | |
| C06 | H8 | sing | 1.08Å | 1.08Å | |
| C07 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C18 | H11 | sing | 1.08Å | 1.08Å | |
| C19 | H12 | sing | 1.08Å | 1.08Å | |
| C23 | H13 | sing | 1.09Å | 1.10Å | |
| C23 | H14 | sing | 1.09Å | 1.10Å | |
| C25 | H15 | sing | 1.09Å | 1.10Å | |
| C25 | H16 | sing | 1.09Å | 1.10Å | |
| C27 | H17 | sing | 1.08Å | 1.08Å | |
| C29 | H18 | sing | 1.08Å | 1.08Å | |
| C33 | H19 | sing | 1.09Å | 1.10Å | |
| C33 | H20 | sing | 1.09Å | 1.10Å | |
| C33 | H21 | sing | 1.09Å | 1.10Å | |
| C35 | H22 | sing | 1.08Å | 1.08Å | |
| C38 | H23 | sing | 1.09Å | 1.10Å | |
| C38 | H24 | sing | 1.09Å | 1.10Å | |
| C42 | H25 | sing | 1.08Å | 1.08Å | |
| C43 | H26 | sing | 1.08Å | 1.08Å | |
| C44 | H27 | sing | 1.08Å | 1.08Å | |
| C45 | H28 | sing | 1.08Å | 1.08Å | |
| C47 | H29 | sing | 1.09Å | 1.10Å | |
| C47 | H30 | sing | 1.09Å | 1.10Å | |
| C51 | H31 | sing | 1.08Å | 1.08Å | |
| C52 | H32 | sing | 1.08Å | 1.08Å | |
| C53 | H33 | sing | 1.08Å | 1.08Å | |
| N03 | H34 | sing | 0.97Å | 1.00Å | |
| N16 | H35 | sing | 0.97Å | 1.00Å | |
| N24 | H36 | sing | 1.01Å | 1.00Å | |
| N30 | H38 | sing | 0.97Å | 1.00Å | |
| O50 | H40 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C42 | C43 | C44 | 119.3° | 120.3° |
| C43 | C42 | C41 | 120.9° | 119.8° |
| C43 | C42 | H25 | 119.5° | 120.1° |
| C42 | C43 | H26 | 120.3° | 119.8° |
| C43 | C44 | C45 | 120.3° | 120.2° |
| C44 | C43 | H26 | 120.4° | 119.9° |
| C43 | C44 | H27 | 119.9° | 119.9° |
| C42 | C41 | C40 | 131.8° | 132.3° |
| C42 | C41 | C46 | 120.0° | 119.4° |
| C41 | C42 | H25 | 119.6° | 120.1° |
| O48 | C40 | C41 | 129.0° | 124.9° |
| O48 | C40 | N39 | 123.4° | 124.8° |
| C44 | C45 | C46 | 119.9° | 119.9° |
| C45 | C44 | H27 | 119.9° | 119.9° |
| C44 | C45 | H28 | 120.0° | 120.0° |
| C40 | C41 | C46 | 108.2° | 108.3° |
| C41 | C40 | N39 | 107.7° | 110.3° |
| C41 | C46 | C45 | 119.6° | 120.4° |
| C41 | C46 | C47 | 107.6° | 106.4° |
| C40 | N39 | C47 | 108.4° | 108.7° |
| C40 | N39 | C38 | 123.3° | 125.7° |
| O50 | C49 | C37 | 120.2° | 120.0° |
| O50 | C49 | C51 | 120.3° | 120.0° |
| C49 | O50 | H40 | 109.5° | 114.0° |
| C45 | C46 | C47 | 132.8° | 133.2° |
| C46 | C45 | H28 | 120.0° | 120.1° |
| C46 | C47 | N39 | 108.1° | 106.3° |
| C46 | C47 | H29 | 109.8° | 110.1° |
| C46 | C47 | H30 | 109.8° | 110.1° |
| C47 | N39 | C38 | 128.2° | 125.6° |
| N39 | C47 | H29 | 109.8° | 110.0° |
| N39 | C47 | H30 | 109.8° | 110.1° |
| N39 | C38 | C37 | 112.1° | 109.5° |
| N39 | C38 | H23 | 108.8° | 109.5° |
| N39 | C38 | H24 | 108.8° | 109.5° |
| C33 | S32 | C31 | 100.6° | 100.0° |
| S32 | C33 | H19 | 109.5° | 109.4° |
| S32 | C33 | H20 | 109.5° | 109.5° |
| S32 | C33 | H21 | 109.4° | 109.5° |
| C38 | C37 | C49 | 122.2° | 120.1° |
| C38 | C37 | C36 | 120.5° | 120.1° |
| C37 | C38 | H23 | 108.8° | 109.4° |
| C37 | C38 | H24 | 108.8° | 109.5° |
| C37 | C49 | C51 | 119.5° | 120.0° |
| C49 | C37 | C36 | 117.3° | 119.8° |
| C49 | C51 | C52 | 122.5° | 120.2° |
| C49 | C51 | H31 | 118.7° | 119.9° |
| S32 | C31 | N34 | 122.2° | 125.4° |
| S32 | C31 | N30 | 130.5° | 125.4° |
| C37 | C36 | C53 | 123.8° | 119.7° |
| C37 | C36 | C02 | 119.4° | 120.2° |
| C51 | C52 | C53 | 118.4° | 120.2° |
| C52 | C51 | H31 | 118.7° | 119.9° |
| C51 | C52 | H32 | 120.8° | 119.9° |
| N34 | C31 | N30 | 107.2° | 109.2° |
| C31 | N34 | C09 | 109.5° | 109.6° |
| C31 | N30 | C10 | 108.4° | 107.1° |
| C31 | N30 | H38 | 125.8° | 126.4° |
| C53 | C36 | C02 | 116.8° | 120.1° |
| C36 | C53 | C52 | 118.4° | 120.0° |
| C36 | C53 | H33 | 120.8° | 120.0° |
| C36 | C02 | N03 | 112.3° | 120.0° |
| C36 | C02 | O01 | 123.1° | 120.0° |
| C53 | C52 | H32 | 120.8° | 119.9° |
| C52 | C53 | H33 | 120.8° | 120.0° |
| N34 | C09 | C08 | 122.0° | 126.1° |
| N34 | C09 | C10 | 107.2° | 107.7° |
| N03 | C02 | O01 | 124.5° | 120.0° |
| C02 | N03 | C04 | 125.6° | 120.0° |
| C02 | N03 | H34 | 117.2° | 120.0° |
| N03 | C04 | C35 | 114.6° | 120.0° |
| N03 | C04 | C05 | 124.1° | 120.0° |
| C04 | N03 | H34 | 117.2° | 120.1° |
| N30 | C10 | C09 | 107.6° | 106.3° |
| N30 | C10 | C11 | 126.1° | 126.8° |
| C10 | N30 | H38 | 125.8° | 126.5° |
| C04 | C35 | C08 | 121.3° | 119.8° |
| C35 | C04 | C05 | 121.2° | 120.0° |
| C04 | C35 | H22 | 119.3° | 120.1° |
| C35 | C08 | C09 | 116.6° | 120.1° |
| C35 | C08 | C07 | 118.7° | 119.8° |
| C08 | C35 | H22 | 119.3° | 120.1° |
| C08 | C09 | C10 | 130.8° | 126.2° |
| C09 | C08 | C07 | 124.7° | 120.1° |
| C09 | C10 | C11 | 126.2° | 126.9° |
| C04 | C05 | C06 | 118.1° | 120.2° |
| C04 | C05 | H7 | 121.0° | 119.9° |
| C08 | C07 | C06 | 120.4° | 120.0° |
| C08 | C07 | H9 | 119.8° | 120.0° |
| C10 | C11 | C29 | 118.9° | 121.0° |
| C10 | C11 | C12 | 123.1° | 120.9° |
| C05 | C06 | C07 | 120.4° | 120.2° |
| C06 | C05 | H7 | 120.9° | 119.9° |
| C05 | C06 | H8 | 119.8° | 119.9° |
| C07 | C06 | H8 | 119.8° | 119.9° |
| C06 | C07 | H9 | 119.8° | 120.0° |
| N24 | C23 | C22 | 114.9° | 109.4° |
| C23 | N24 | C25 | 116.4° | 110.9° |
| N24 | C23 | H13 | 108.1° | 109.5° |
| N24 | C23 | H14 | 108.1° | 109.5° |
| C23 | N24 | H36 | 107.7° | 111.0° |
| C23 | C22 | N21 | 116.2° | 109.4° |
| C23 | C22 | H2 | 107.8° | 109.5° |
| C23 | C22 | H3 | 107.7° | 109.6° |
| C22 | C23 | H13 | 108.1° | 109.5° |
| C22 | C23 | H14 | 108.1° | 109.5° |
| C29 | C11 | C12 | 117.9° | 118.2° |
| C11 | C29 | C15 | 120.2° | 118.9° |
| C11 | C29 | H18 | 119.9° | 120.5° |
| C11 | C12 | C13 | 119.7° | 119.1° |
| C11 | C12 | H10 | 120.2° | 120.4° |
| N24 | C25 | C26 | 115.0° | 109.4° |
| N24 | C25 | H15 | 108.1° | 109.5° |
| N24 | C25 | H16 | 108.1° | 109.5° |
| C25 | N24 | H36 | 107.7° | 111.0° |
| C25 | C26 | N21 | 112.1° | 109.4° |
| C25 | C26 | H4 | 108.8° | 109.5° |
| C25 | C26 | H5 | 108.8° | 109.5° |
| C26 | C25 | H15 | 108.1° | 109.5° |
| C26 | C25 | H16 | 108.1° | 109.5° |
| C26 | N21 | C22 | 108.5° | 110.8° |
| C26 | N21 | C20 | 118.1° | 111.0° |
| N21 | C26 | H4 | 108.8° | 109.5° |
| N21 | C26 | H5 | 108.8° | 109.5° |
| C18 | C19 | C20 | 120.5° | 120.0° |
| C19 | C18 | C17 | 119.8° | 120.0° |
| C19 | C18 | H11 | 120.1° | 120.0° |
| C18 | C19 | H12 | 119.7° | 120.0° |
| C19 | C20 | N21 | 120.2° | 120.0° |
| C19 | C20 | C27 | 120.3° | 120.0° |
| C20 | C19 | H12 | 119.8° | 120.0° |
| C29 | C15 | N14 | 119.9° | 120.8° |
| C29 | C15 | N16 | 121.7° | 119.6° |
| C15 | C29 | H18 | 119.9° | 120.6° |
| C12 | C13 | N14 | 120.0° | 121.0° |
| C12 | C13 | H1 | 120.0° | 119.5° |
| C13 | C12 | H10 | 120.2° | 120.4° |
| C22 | N21 | C20 | 116.1° | 111.0° |
| N21 | C22 | H2 | 107.8° | 109.5° |
| N21 | C22 | H3 | 107.8° | 109.4° |
| C18 | C17 | N16 | 125.2° | 120.0° |
| C18 | C17 | C28 | 118.4° | 120.0° |
| C17 | C18 | H11 | 120.1° | 119.9° |
| N21 | C20 | C27 | 119.4° | 120.0° |
| C20 | C27 | C28 | 118.8° | 120.0° |
| C20 | C27 | H17 | 120.6° | 120.0° |
| N14 | C15 | N16 | 118.4° | 119.6° |
| C15 | N14 | C13 | 122.4° | 122.0° |
| C15 | N16 | C17 | 129.1° | 120.0° |
| C15 | N16 | H35 | 115.5° | 120.1° |
| N14 | C13 | H1 | 120.0° | 119.5° |
| N16 | C17 | C28 | 116.4° | 120.0° |
| C17 | N16 | H35 | 115.4° | 119.9° |
| C17 | C28 | C27 | 122.1° | 120.0° |
| C17 | C28 | H6 | 119.0° | 120.1° |
| C27 | C28 | H6 | 119.0° | 119.9° |
| C28 | C27 | H17 | 120.6° | 120.0° |
| H2 | C22 | H3 | 109.5° | 109.5° |
| H4 | C26 | H5 | 109.5° | 109.5° |
| H13 | C23 | H14 | 109.5° | 109.5° |
| H15 | C25 | H16 | 109.5° | 109.5° |
| H19 | C33 | H20 | 109.5° | 109.5° |
| H19 | C33 | H21 | 109.5° | 109.5° |
| H20 | C33 | H21 | 109.5° | 109.5° |
| H23 | C38 | H24 | 109.5° | 109.4° |
| H29 | C47 | H30 | 109.5° | 110.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C42 | C43 | C44 | H26 | 180.0° | 180.0° |
| C43 | C42 | C41 | H25 | 180.0° | 180.0° |
| C42 | C43 | C44 | C45 | 0.3° | 0.1° |
| C43 | C42 | C41 | C40 | 180.0° | 180.0° |
| C43 | C42 | C41 | C46 | 0.2° | 0.0° |
| C42 | C43 | C44 | H27 | 179.7° | 180.0° |
| C44 | C43 | C42 | C41 | 0.3° | 0.0° |
| C43 | C44 | C45 | H27 | 180.0° | 179.9° |
| C43 | C44 | C45 | C46 | 0.2° | 0.1° |
| C44 | C43 | C42 | H25 | 179.7° | 180.0° |
| C43 | C44 | C45 | H28 | 179.8° | 180.0° |
| C42 | C41 | C40 | O48 | 0.0° | 0.3° |
| C42 | C41 | C40 | C46 | 179.9° | 180.0° |
| C42 | C41 | C40 | N39 | 180.0° | 179.9° |
| C42 | C41 | C46 | C45 | 0.0° | 0.1° |
| C42 | C41 | C46 | C47 | 179.5° | 179.9° |
| C41 | C42 | C43 | H26 | 179.7° | 180.0° |
| O48 | C40 | C41 | N39 | 180.0° | 179.8° |
| O48 | C40 | C41 | C46 | 179.9° | 179.8° |
| O48 | C40 | N39 | C47 | 179.3° | 179.8° |
| O48 | C40 | N39 | C38 | 0.4° | 0.2° |
| C44 | C45 | C46 | C41 | 0.1° | 0.1° |
| C44 | C45 | C46 | H28 | 180.0° | 179.9° |
| C44 | C45 | C46 | C47 | 179.3° | 180.0° |
| C45 | C44 | C43 | H26 | 179.7° | 179.9° |
| C40 | C41 | C46 | C45 | 179.9° | 179.9° |
| C40 | C41 | C46 | C47 | 0.4° | 0.0° |
| C41 | C40 | N39 | C47 | 0.7° | 0.0° |
| C41 | C40 | N39 | C38 | 179.6° | 180.0° |
| C40 | C41 | C42 | H25 | 0.0° | 0.0° |
| C46 | C41 | C40 | N39 | 0.1° | 0.0° |
| C41 | C46 | C45 | C47 | 179.3° | 179.8° |
| C41 | C46 | C47 | N39 | 0.9° | 0.0° |
| C46 | C41 | C42 | H25 | 179.9° | 180.0° |
| C41 | C46 | C45 | H28 | 179.9° | 180.0° |
| C41 | C46 | C47 | H29 | 118.9° | 119.1° |
| C41 | C46 | C47 | H30 | 120.6° | 119.3° |
| C40 | N39 | C47 | C46 | 1.0° | 0.0° |
| C40 | N39 | C47 | C38 | 178.9° | 179.9° |
| C40 | N39 | C38 | C37 | 146.8° | 90.1° |
| C40 | N39 | C38 | H23 | 26.4° | 29.9° |
| C40 | N39 | C38 | H24 | 92.8° | 149.9° |
| C40 | N39 | C47 | H29 | 118.8° | 119.2° |
| C40 | N39 | C47 | H30 | 120.7° | 119.2° |
| O50 | C49 | C37 | C38 | 0.6° | 0.1° |
| O50 | C49 | C37 | C51 | 179.8° | 179.9° |
| O50 | C49 | C37 | C36 | 179.3° | 180.0° |
| O50 | C49 | C51 | C52 | 179.8° | 179.9° |
| O50 | C49 | C51 | H31 | 0.2° | 0.0° |
| C45 | C46 | C47 | N39 | 179.7° | 179.9° |
| C46 | C45 | C44 | H27 | 179.8° | 179.9° |
| C45 | C46 | C47 | H29 | 60.5° | 60.7° |
| C45 | C46 | C47 | H30 | 60.0° | 60.9° |
| C46 | C47 | N39 | H29 | 119.8° | 119.2° |
| C46 | C47 | N39 | H30 | 119.8° | 119.3° |
| C46 | C47 | N39 | C38 | 179.8° | 180.0° |
| C47 | C46 | C45 | H28 | 0.7° | 0.1° |
| C46 | C47 | H29 | H30 | 120.6° | 121.6° |
| C47 | N39 | C38 | C37 | 34.5° | 90.0° |
| C47 | N39 | C38 | H23 | 154.9° | 150.0° |
| C47 | N39 | C38 | H24 | 85.9° | 30.0° |
| N39 | C47 | H29 | H30 | 120.6° | 121.5° |
| N39 | C38 | C37 | H23 | 120.4° | 120.0° |
| N39 | C38 | C37 | H24 | 120.4° | 120.1° |
| N39 | C38 | C37 | C49 | 65.9° | 91.7° |
| N39 | C38 | C37 | C36 | 114.0° | 88.2° |
| N39 | C38 | H23 | H24 | 118.8° | 120.0° |
| C38 | N39 | C47 | H29 | 60.1° | 60.8° |
| C38 | N39 | C47 | H30 | 60.4° | 60.7° |
| C33 | S32 | C31 | N34 | 77.5° | 0.0° |
| C33 | S32 | C31 | N30 | 99.1° | 180.0° |
| S32 | C33 | H19 | H20 | 120.0° | 120.0° |
| S32 | C33 | H19 | H21 | 120.0° | 120.0° |
| S32 | C33 | H20 | H21 | 119.9° | 120.0° |
| C38 | C37 | C49 | C36 | 179.9° | 179.9° |
| C38 | C37 | C49 | C51 | 179.3° | 180.0° |
| C38 | C37 | C36 | C53 | 178.8° | 180.0° |
| C38 | C37 | C36 | C02 | 1.6° | 0.2° |
| C37 | C38 | H23 | H24 | 118.8° | 120.0° |
| C37 | C49 | C51 | C52 | 0.4° | 0.0° |
| C49 | C37 | C36 | C53 | 1.3° | 0.1° |
| C49 | C37 | C36 | C02 | 178.5° | 179.7° |
| C49 | C37 | C38 | H23 | 54.5° | 28.3° |
| C49 | C37 | C38 | H24 | 173.7° | 148.2° |
| C37 | C49 | C51 | H31 | 179.6° | 179.9° |
| C37 | C49 | O50 | H40 | 180.0° | 90.1° |
| C51 | C49 | C37 | C36 | 0.8° | 0.1° |
| C49 | C51 | C52 | H31 | 180.0° | 180.0° |
| C49 | C51 | C52 | C53 | 0.4° | 0.0° |
| C49 | C51 | C52 | H32 | 179.6° | 180.0° |
| C51 | C49 | O50 | H40 | 0.1° | 90.0° |
| S32 | C31 | N34 | N30 | 177.3° | 180.0° |
| S32 | C31 | N34 | C09 | 178.9° | 180.0° |
| S32 | C31 | N30 | C10 | 178.5° | 179.8° |
| C31 | S32 | C33 | H19 | 180.0° | 60.0° |
| C31 | S32 | C33 | H20 | 60.0° | 60.0° |
| C31 | S32 | C33 | H21 | 60.0° | 179.9° |
| S32 | C31 | N30 | H38 | 1.5° | 0.1° |
| C37 | C36 | C53 | C02 | 177.3° | 179.8° |
| C37 | C36 | C53 | C52 | 1.3° | 0.1° |
| C37 | C36 | C02 | N03 | 82.3° | 174.9° |
| C37 | C36 | C02 | O01 | 100.1° | 5.1° |
| C36 | C37 | C38 | H23 | 125.6° | 151.8° |
| C36 | C37 | C38 | H24 | 6.4° | 31.9° |
| C37 | C36 | C53 | H33 | 178.7° | 179.8° |
| C51 | C52 | C53 | C36 | 0.8° | 0.0° |
| C51 | C52 | C53 | H32 | 180.0° | 180.0° |
| C51 | C52 | C53 | H33 | 179.2° | 179.7° |
| N34 | C31 | N30 | C10 | 1.5° | 0.2° |
| C31 | N34 | C09 | C08 | 179.2° | 179.8° |
| C31 | N34 | C09 | C10 | 1.0° | 0.2° |
| N34 | C31 | N30 | H38 | 178.5° | 179.9° |
| N30 | C31 | N34 | C09 | 1.6° | 0.0° |
| C31 | N30 | C10 | H38 | 180.0° | 179.7° |
| C31 | N30 | C10 | C09 | 0.9° | 0.3° |
| C31 | N30 | C10 | C11 | 180.0° | 180.0° |
| C36 | C53 | C52 | H33 | 180.0° | 179.7° |
| C53 | C36 | C02 | N03 | 95.1° | 5.3° |
| C53 | C36 | C02 | O01 | 82.5° | 174.7° |
| C36 | C53 | C52 | H32 | 179.2° | 180.0° |
| C02 | C36 | C53 | C52 | 178.6° | 179.7° |
| C36 | C02 | N03 | O01 | 177.5° | 179.9° |
| C36 | C02 | N03 | C04 | 177.3° | 175.6° |
| C02 | C36 | C53 | H33 | 1.5° | 0.1° |
| C36 | C02 | N03 | H34 | 2.7° | 4.4° |
| C53 | C52 | C51 | H31 | 179.6° | 180.0° |
| N34 | C09 | C10 | N30 | 0.1° | 0.3° |
| N34 | C09 | C08 | C35 | 56.7° | 35.0° |
| N34 | C09 | C08 | C10 | 179.7° | 180.0° |
| N34 | C09 | C08 | C07 | 121.9° | 145.0° |
| N34 | C09 | C10 | C11 | 179.0° | 180.0° |
| C02 | N03 | C04 | H34 | 180.0° | 180.0° |
| C02 | N03 | C04 | C35 | 170.7° | 143.9° |
| C02 | N03 | C04 | C05 | 12.5° | 35.8° |
| O01 | C02 | N03 | C04 | 0.2° | 4.5° |
| O01 | C02 | N03 | H34 | 179.8° | 175.6° |
| N03 | C04 | C35 | C05 | 176.9° | 179.7° |
| N03 | C04 | C35 | C08 | 178.2° | 179.7° |
| N03 | C04 | C05 | C06 | 177.6° | 179.7° |
| N03 | C04 | C05 | H7 | 2.4° | 0.2° |
| N03 | C04 | C35 | H22 | 1.8° | 0.3° |
| N30 | C10 | C09 | C08 | 179.8° | 179.7° |
| N30 | C10 | C09 | C11 | 179.1° | 179.6° |
| N30 | C10 | C11 | C29 | 27.8° | 44.6° |
| N30 | C10 | C11 | C12 | 150.7° | 136.1° |
| C04 | C35 | C08 | H22 | 180.0° | 180.0° |
| C04 | C35 | C08 | C09 | 178.1° | 180.0° |
| C04 | C35 | C08 | C07 | 0.5° | 0.0° |
| C35 | C04 | C05 | C06 | 1.0° | 0.0° |
| C35 | C04 | C05 | H7 | 179.0° | 179.9° |
| C35 | C04 | N03 | H34 | 9.3° | 36.0° |
| C35 | C08 | C09 | C07 | 178.5° | 180.0° |
| C35 | C08 | C09 | C10 | 123.0° | 145.0° |
| C08 | C35 | C04 | C05 | 1.3° | 0.0° |
| C35 | C08 | C07 | C06 | 0.6° | 0.0° |
| C35 | C08 | C07 | H9 | 179.4° | 180.0° |
| C08 | C09 | C10 | C11 | 0.7° | 0.0° |
| C09 | C08 | C07 | C06 | 179.1° | 180.0° |
| C09 | C08 | C07 | H9 | 0.9° | 0.0° |
| C09 | C08 | C35 | H22 | 1.8° | 0.0° |
| C10 | C09 | C08 | C07 | 58.4° | 35.0° |
| C09 | C10 | C11 | C29 | 153.3° | 135.0° |
| C09 | C10 | C11 | C12 | 28.2° | 44.3° |
| C09 | C10 | N30 | H38 | 179.1° | 180.0° |
| C04 | C05 | C06 | H7 | 180.0° | 180.0° |
| C04 | C05 | C06 | C07 | 0.1° | 0.0° |
| C04 | C05 | C06 | H8 | 179.9° | 180.0° |
| C05 | C04 | C35 | H22 | 178.7° | 180.0° |
| C05 | C04 | N03 | H34 | 167.6° | 144.3° |
| C08 | C07 | C06 | C05 | 0.9° | 0.0° |
| C08 | C07 | C06 | H9 | 180.0° | 180.0° |
| C08 | C07 | C06 | H8 | 179.1° | 180.0° |
| C07 | C08 | C35 | H22 | 179.5° | 180.0° |
| C10 | C11 | C29 | C12 | 178.6° | 179.3° |
| C10 | C11 | C29 | C15 | 179.2° | 180.0° |
| C10 | C11 | C12 | C13 | 178.8° | 179.8° |
| C10 | C11 | C12 | H10 | 1.2° | 0.2° |
| C10 | C11 | C29 | H18 | 0.8° | 0.0° |
| C11 | C10 | N30 | H38 | 0.0° | 0.4° |
| C05 | C06 | C07 | H8 | 180.0° | 180.0° |
| C05 | C06 | C07 | H9 | 179.1° | 180.0° |
| C07 | C06 | C05 | H7 | 179.9° | 179.9° |
| N24 | C23 | C22 | H13 | 120.8° | 120.0° |
| N24 | C23 | C22 | H14 | 120.8° | 120.0° |
| C23 | N24 | C25 | H36 | 121.0° | 123.9° |
| C23 | N24 | C25 | C26 | 10.8° | 59.3° |
| N24 | C23 | C22 | N21 | 27.5° | 58.4° |
| N24 | C23 | C22 | H2 | 148.5° | 61.5° |
| N24 | C23 | C22 | H3 | 93.5° | 178.4° |
| N24 | C23 | H13 | H14 | 117.5° | 120.1° |
| C23 | N24 | C25 | H15 | 131.6° | 179.3° |
| C23 | N24 | C25 | H16 | 110.0° | 60.6° |
| C22 | C23 | N24 | C25 | 46.2° | 59.3° |
| C23 | C22 | N21 | C26 | 23.6° | 59.3° |
| C23 | C22 | N21 | H2 | 121.0° | 120.0° |
| C23 | C22 | N21 | H3 | 120.9° | 120.0° |
| C23 | C22 | N21 | C20 | 159.4° | 176.8° |
| C23 | C22 | H2 | H3 | 116.9° | 120.1° |
| C22 | C23 | H13 | H14 | 117.5° | 120.0° |
| C22 | C23 | N24 | H36 | 74.8° | 176.8° |
| C11 | C29 | C15 | H18 | 180.0° | 180.0° |
| C29 | C11 | C12 | C13 | 0.3° | 0.4° |
| C11 | C29 | C15 | N14 | 0.3° | 0.4° |
| C11 | C29 | C15 | N16 | 179.4° | 179.5° |
| C29 | C11 | C12 | H10 | 179.7° | 179.5° |
| C12 | C11 | C29 | C15 | 0.6° | 0.7° |
| C11 | C12 | C13 | H10 | 180.0° | 179.9° |
| C11 | C12 | C13 | N14 | 0.5° | 0.0° |
| C11 | C12 | C13 | H1 | 179.5° | 179.7° |
| C12 | C11 | C29 | H18 | 179.4° | 179.3° |
| N24 | C25 | C26 | H15 | 120.8° | 120.0° |
| N24 | C25 | C26 | H16 | 120.8° | 119.9° |
| N24 | C25 | C26 | N21 | 43.1° | 58.4° |
| N24 | C25 | C26 | H4 | 163.5° | 178.4° |
| N24 | C25 | C26 | H5 | 77.3° | 61.6° |
| C25 | N24 | C23 | H13 | 74.6° | 60.6° |
| C25 | N24 | C23 | H14 | 167.0° | 179.2° |
| N24 | C25 | H15 | H16 | 117.5° | 120.0° |
| C25 | C26 | N21 | H4 | 120.4° | 120.0° |
| C25 | C26 | N21 | H5 | 120.4° | 120.0° |
| C25 | C26 | N21 | C22 | 58.5° | 59.3° |
| C25 | C26 | N21 | C20 | 166.8° | 176.8° |
| C25 | C26 | H4 | H5 | 118.7° | 120.0° |
| C26 | C25 | H15 | H16 | 117.5° | 120.1° |
| C26 | C25 | N24 | H36 | 110.2° | 176.8° |
| C26 | N21 | C20 | C19 | 34.5° | 124.0° |
| C26 | N21 | C22 | C20 | 135.7° | 123.8° |
| C26 | N21 | C20 | C27 | 146.8° | 56.3° |
| C26 | N21 | C22 | H2 | 97.3° | 60.7° |
| C26 | N21 | C22 | H3 | 144.6° | 179.4° |
| N21 | C26 | H4 | H5 | 118.8° | 120.0° |
| N21 | C26 | C25 | H15 | 77.7° | 178.4° |
| N21 | C26 | C25 | H16 | 163.9° | 61.5° |
| C18 | C19 | C20 | H12 | 180.0° | 180.0° |
| C19 | C18 | C17 | H11 | 180.0° | 180.0° |
| C18 | C19 | C20 | N21 | 179.4° | 180.0° |
| C18 | C19 | C20 | C27 | 0.7° | 0.2° |
| C19 | C18 | C17 | N16 | 179.5° | 180.0° |
| C19 | C18 | C17 | C28 | 0.2° | 0.2° |
| C19 | C20 | N21 | C22 | 96.9° | 0.3° |
| C20 | C19 | C18 | C17 | 0.5° | 0.0° |
| C19 | C20 | N21 | C27 | 178.8° | 179.7° |
| C19 | C20 | C27 | C28 | 0.6° | 0.2° |
| C20 | C19 | C18 | H11 | 179.5° | 180.0° |
| C19 | C20 | C27 | H17 | 179.4° | 180.0° |
| C29 | C15 | N14 | N16 | 179.7° | 179.9° |
| C29 | C15 | N14 | C13 | 0.5° | 0.1° |
| C29 | C15 | N16 | C17 | 9.8° | 174.2° |
| C29 | C15 | N16 | H35 | 170.2° | 5.8° |
| C12 | C13 | N14 | C15 | 0.8° | 0.3° |
| C12 | C13 | N14 | H1 | 180.0° | 179.7° |
| C22 | N21 | C20 | C27 | 81.9° | 180.0° |
| N21 | C22 | H2 | H3 | 117.0° | 120.0° |
| C22 | N21 | C26 | H4 | 178.8° | 179.3° |
| C22 | N21 | C26 | H5 | 61.9° | 60.7° |
| N21 | C22 | C23 | H13 | 93.3° | 61.6° |
| N21 | C22 | C23 | H14 | 148.3° | 178.4° |
| C18 | C17 | N16 | C15 | 13.2° | 32.7° |
| C18 | C17 | N16 | C28 | 179.3° | 179.8° |
| C18 | C17 | C28 | C27 | 0.2° | 0.2° |
| C18 | C17 | C28 | H6 | 179.8° | 179.8° |
| C17 | C18 | C19 | H12 | 179.5° | 180.0° |
| C18 | C17 | N16 | H35 | 166.8° | 147.3° |
| N21 | C20 | C27 | C28 | 179.4° | 180.0° |
| C20 | N21 | C22 | H2 | 38.4° | 63.2° |
| C20 | N21 | C22 | H3 | 79.7° | 56.8° |
| C20 | N21 | C26 | H4 | 46.4° | 56.9° |
| C20 | N21 | C26 | H5 | 72.8° | 63.2° |
| N21 | C20 | C19 | H12 | 0.6° | 0.0° |
| N21 | C20 | C27 | H17 | 0.6° | 0.3° |
| C20 | C27 | C28 | C17 | 0.4° | 0.0° |
| C20 | C27 | C28 | H17 | 180.0° | 179.7° |
| C20 | C27 | C28 | H6 | 179.6° | 180.0° |
| C27 | C20 | C19 | H12 | 179.3° | 179.7° |
| N14 | C15 | N16 | C17 | 170.5° | 5.7° |
| C15 | N14 | C13 | H1 | 179.1° | 180.0° |
| N14 | C15 | C29 | H18 | 179.7° | 179.5° |
| N14 | C15 | N16 | H35 | 9.4° | 174.3° |
| N16 | C15 | N14 | C13 | 179.8° | 180.0° |
| C15 | N16 | C17 | H35 | 180.0° | 180.0° |
| C15 | N16 | C17 | C28 | 167.5° | 147.5° |
| N16 | C15 | C29 | H18 | 0.6° | 0.5° |
| N14 | C13 | C12 | H10 | 179.5° | 179.9° |
| N16 | C17 | C28 | C27 | 179.5° | 180.0° |
| N16 | C17 | C28 | H6 | 0.5° | 0.0° |
| N16 | C17 | C18 | H11 | 0.5° | 0.1° |
| C17 | C28 | C27 | H6 | 180.0° | 180.0° |
| C28 | C17 | C18 | H11 | 179.8° | 179.7° |
| C17 | C28 | C27 | H17 | 179.6° | 179.7° |
| C28 | C17 | N16 | H35 | 12.5° | 32.5° |
| H1 | C13 | C12 | H10 | 0.5° | 0.3° |
| H2 | C22 | C23 | H13 | 27.7° | 178.5° |
| H2 | C22 | C23 | H14 | 90.7° | 58.4° |
| H3 | C22 | C23 | H13 | 145.7° | 58.4° |
| H3 | C22 | C23 | H14 | 27.3° | 61.7° |
| H4 | C26 | C25 | H15 | 42.7° | 61.6° |
| H4 | C26 | C25 | H16 | 75.7° | 58.4° |
| H5 | C26 | C25 | H15 | 161.9° | 58.4° |
| H5 | C26 | C25 | H16 | 43.5° | 178.5° |
| H6 | C28 | C27 | H17 | 0.4° | 0.3° |
| H7 | C05 | C06 | H8 | 0.1° | 0.1° |
| H8 | C06 | C07 | H9 | 0.9° | 0.0° |
| H11 | C18 | C19 | H12 | 0.5° | 0.0° |
| H13 | C23 | N24 | H36 | 164.4° | 63.2° |
| H14 | C23 | N24 | H36 | 46.0° | 56.9° |
| H15 | C25 | N24 | H36 | 10.6° | 56.8° |
| H16 | C25 | N24 | H36 | 129.0° | 63.2° |
| H19 | C33 | H20 | H21 | 120.0° | 120.0° |
| H25 | C42 | C43 | H26 | 0.3° | 0.0° |
| H26 | C43 | C44 | H27 | 0.3° | 0.0° |
| H27 | C44 | C45 | H28 | 0.2° | 0.1° |
| H31 | C51 | C52 | H32 | 0.4° | 0.1° |
| H32 | C52 | C53 | H33 | 0.7° | 0.3° |
