TJW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C39 | S36 | sing | 1.81Å | 1.82Å | |
| C32 | C33 | sing | 1.53Å | 1.53Å | |
| C32 | C31 | sing | 1.53Å | 1.45Å | |
| C33 | N34 | sing | 1.47Å | 1.52Å | |
| N34 | S36 | sing | 1.66Å | 1.70Å | |
| N34 | C35 | sing | 1.47Å | 1.53Å | |
| S36 | O38 | doub | 1.42Å | 1.47Å | |
| S36 | O37 | doub | 1.42Å | 1.46Å | |
| C31 | C30 | sing | 1.53Å | 1.45Å | |
| C30 | C35 | sing | 1.53Å | 1.52Å | |
| C30 | N29 | sing | 1.46Å | 1.45Å | |
| N29 | C27 | sing | 1.35Å | 1.45Å | |
| O12 | C11 | doub | 1.22Å | 1.19Å | |
| N18 | C17 | sing | 1.38Å | 1.44Å | |
| O28 | C27 | doub | 1.21Å | 1.20Å | |
| C27 | C26 | sing | 1.51Å | 1.52Å | |
| C09 | C06 | sing | 1.51Å | 1.54Å | |
| C09 | N10 | sing | 1.47Å | 1.46Å | |
| C05 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
| C05 | C04 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | N10 | sing | 1.35Å | 1.45Å | |
| C11 | C13 | sing | 1.47Å | 1.54Å | |
| C06 | C07 | sing | 1.38Å | 1.39Å | Aromatic |
| C04 | C03 | doub | 1.40Å | 1.39Å | Aromatic |
| C17 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | N16 | sing | 1.35Å | 1.33Å | Aromatic |
| N25 | C26 | sing | 1.46Å | 1.46Å | |
| N25 | C02 | sing | 1.35Å | 1.45Å | |
| C21 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C07 | C08 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C03 | C08 | sing | 1.40Å | 1.37Å | Aromatic |
| C03 | C02 | sing | 1.48Å | 1.55Å | |
| C26 | C40 | sing | 1.53Å | 1.54Å | |
| C13 | C14 | sing | 1.42Å | 1.39Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.38Å | Aromatic |
| C02 | O01 | doub | 1.22Å | 1.20Å | |
| C19 | N16 | sing | 1.40Å | 1.34Å | |
| C19 | C24 | doub | 1.39Å | 1.38Å | Aromatic |
| N16 | N15 | sing | 1.40Å | 1.37Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C40 | C41 | sing | 1.53Å | 1.53Å | |
| C14 | N15 | doub | 1.30Å | 1.33Å | Aromatic |
| C41 | C42 | sing | 1.53Å | 1.54Å | |
| C42 | C43 | sing | 1.53Å | 1.53Å | |
| C42 | C47 | sing | 1.53Å | 1.53Å | |
| C43 | C44 | sing | 1.53Å | 1.53Å | |
| C47 | C46 | sing | 1.53Å | 1.54Å | |
| C44 | C45 | sing | 1.53Å | 1.52Å | |
| C46 | C45 | sing | 1.53Å | 1.53Å | |
| C21 | H1 | sing | 1.08Å | 1.08Å | |
| C23 | H2 | sing | 1.08Å | 1.08Å | |
| C24 | H3 | sing | 1.08Å | 1.08Å | |
| C20 | H4 | sing | 1.08Å | 1.08Å | |
| C22 | H5 | sing | 1.08Å | 1.08Å | |
| C26 | H6 | sing | 1.09Å | 1.10Å | |
| C04 | H7 | sing | 1.08Å | 1.08Å | |
| C05 | H8 | sing | 1.08Å | 1.08Å | |
| C07 | H9 | sing | 1.08Å | 1.08Å | |
| C08 | H10 | sing | 1.08Å | 1.08Å | |
| C09 | H11 | sing | 1.09Å | 1.10Å | |
| C09 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| C30 | H14 | sing | 1.09Å | 1.10Å | |
| C31 | H15 | sing | 1.09Å | 1.10Å | |
| C31 | H16 | sing | 1.09Å | 1.10Å | |
| C32 | H17 | sing | 1.09Å | 1.10Å | |
| C32 | H18 | sing | 1.09Å | 1.10Å | |
| C33 | H19 | sing | 1.09Å | 1.10Å | |
| C33 | H20 | sing | 1.09Å | 1.10Å | |
| C35 | H21 | sing | 1.09Å | 1.10Å | |
| C35 | H22 | sing | 1.09Å | 1.10Å | |
| C39 | H23 | sing | 1.09Å | 1.10Å | |
| C39 | H24 | sing | 1.09Å | 1.10Å | |
| C39 | H25 | sing | 1.09Å | 1.10Å | |
| C40 | H26 | sing | 1.09Å | 1.10Å | |
| C40 | H27 | sing | 1.09Å | 1.10Å | |
| C41 | H28 | sing | 1.09Å | 1.10Å | |
| C41 | H29 | sing | 1.09Å | 1.10Å | |
| C42 | H30 | sing | 1.09Å | 1.10Å | |
| C43 | H31 | sing | 1.09Å | 1.10Å | |
| C43 | H32 | sing | 1.09Å | 1.10Å | |
| C44 | H33 | sing | 1.09Å | 1.10Å | |
| C44 | H34 | sing | 1.09Å | 1.10Å | |
| C45 | H35 | sing | 1.09Å | 1.10Å | |
| C45 | H36 | sing | 1.09Å | 1.10Å | |
| C46 | H37 | sing | 1.09Å | 1.10Å | |
| C46 | H38 | sing | 1.09Å | 1.10Å | |
| C47 | H39 | sing | 1.09Å | 1.10Å | |
| C47 | H40 | sing | 1.09Å | 1.10Å | |
| N10 | H41 | sing | 0.97Å | 1.00Å | |
| N18 | H42 | sing | 0.97Å | 1.00Å | |
| N18 | H43 | sing | 0.97Å | 1.00Å | |
| N25 | H44 | sing | 0.97Å | 1.00Å | |
| N29 | H45 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C39 | S36 | N34 | 111.6° | 104.4° |
| C39 | S36 | O38 | 113.4° | 110.5° |
| C39 | S36 | O37 | 112.1° | 110.5° |
| S36 | C39 | H23 | 109.5° | 109.4° |
| S36 | C39 | H24 | 109.5° | 109.4° |
| S36 | C39 | H25 | 109.5° | 109.4° |
| C33 | C32 | C31 | 114.9° | 109.3° |
| C32 | C33 | N34 | 115.4° | 108.8° |
| C33 | C32 | H17 | 108.1° | 109.5° |
| C33 | C32 | H18 | 108.1° | 109.5° |
| C32 | C33 | H19 | 108.0° | 109.6° |
| C32 | C33 | H20 | 108.0° | 109.6° |
| C32 | C31 | C30 | 116.2° | 109.6° |
| C32 | C31 | H15 | 107.8° | 109.5° |
| C32 | C31 | H16 | 107.8° | 109.5° |
| C31 | C32 | H17 | 108.1° | 109.4° |
| C31 | C32 | H18 | 108.1° | 109.5° |
| C33 | N34 | S36 | 121.4° | 120.7° |
| C33 | N34 | C35 | 113.9° | 118.7° |
| N34 | C33 | H19 | 108.0° | 109.6° |
| N34 | C33 | H20 | 108.0° | 109.6° |
| S36 | N34 | C35 | 119.3° | 120.6° |
| N34 | S36 | O38 | 109.0° | 104.3° |
| N34 | S36 | O37 | 109.5° | 104.3° |
| N34 | C35 | C30 | 113.7° | 108.8° |
| N34 | C35 | H21 | 108.4° | 109.6° |
| N34 | C35 | H22 | 108.4° | 109.7° |
| O38 | S36 | O37 | 100.8° | 121.0° |
| C31 | C30 | C35 | 111.0° | 109.3° |
| C31 | C30 | N29 | 106.8° | 109.5° |
| C31 | C30 | H14 | 110.3° | 109.5° |
| C30 | C31 | H15 | 107.7° | 109.5° |
| C30 | C31 | H16 | 107.7° | 109.4° |
| C35 | C30 | N29 | 109.0° | 109.5° |
| C35 | C30 | H14 | 109.4° | 109.5° |
| C30 | C35 | H21 | 108.4° | 109.6° |
| C30 | C35 | H22 | 108.4° | 109.5° |
| C30 | N29 | C27 | 125.4° | 120.0° |
| N29 | C30 | H14 | 110.3° | 109.5° |
| C30 | N29 | H45 | 117.3° | 120.0° |
| N29 | C27 | O28 | 123.4° | 120.0° |
| N29 | C27 | C26 | 114.7° | 120.0° |
| C27 | N29 | H45 | 117.3° | 120.0° |
| O12 | C11 | N10 | 118.1° | 120.0° |
| O12 | C11 | C13 | 120.3° | 120.0° |
| N18 | C17 | C13 | 124.3° | 126.4° |
| N18 | C17 | N16 | 127.0° | 126.4° |
| C17 | N18 | H42 | 109.5° | 120.0° |
| C17 | N18 | H43 | 109.4° | 120.0° |
| O28 | C27 | C26 | 121.9° | 120.0° |
| C27 | C26 | N25 | 111.3° | 109.5° |
| C27 | C26 | C40 | 116.9° | 109.5° |
| C27 | C26 | H6 | 106.1° | 109.5° |
| C06 | C09 | N10 | 111.7° | 109.5° |
| C09 | C06 | C05 | 120.3° | 119.9° |
| C09 | C06 | C07 | 119.8° | 119.8° |
| C06 | C09 | H11 | 108.9° | 109.5° |
| C06 | C09 | H12 | 108.9° | 109.4° |
| C09 | N10 | C11 | 117.7° | 120.0° |
| N10 | C09 | H11 | 108.9° | 109.5° |
| N10 | C09 | H12 | 108.9° | 109.5° |
| C09 | N10 | H41 | 121.1° | 120.0° |
| C06 | C05 | C04 | 119.4° | 120.1° |
| C05 | C06 | C07 | 119.9° | 120.3° |
| C06 | C05 | H8 | 120.3° | 119.9° |
| C05 | C04 | C03 | 120.5° | 119.9° |
| C05 | C04 | H7 | 119.8° | 120.0° |
| C04 | C05 | H8 | 120.3° | 120.0° |
| N10 | C11 | C13 | 121.6° | 120.0° |
| C11 | N10 | H41 | 121.2° | 120.0° |
| C11 | C13 | C17 | 124.7° | 126.5° |
| C11 | C13 | C14 | 129.0° | 126.5° |
| C06 | C07 | C08 | 120.3° | 120.1° |
| C06 | C07 | H9 | 119.9° | 120.0° |
| C04 | C03 | C08 | 119.7° | 119.7° |
| C04 | C03 | C02 | 118.9° | 120.1° |
| C03 | C04 | H7 | 119.7° | 120.1° |
| C13 | C17 | N16 | 108.7° | 107.1° |
| C17 | C13 | C14 | 106.3° | 106.9° |
| C17 | N16 | C19 | 125.8° | 125.8° |
| C17 | N16 | N15 | 108.0° | 108.5° |
| C26 | N25 | C02 | 122.3° | 120.0° |
| N25 | C26 | C40 | 109.3° | 109.5° |
| N25 | C26 | H6 | 106.8° | 109.4° |
| C26 | N25 | H44 | 118.8° | 120.1° |
| N25 | C02 | C03 | 117.2° | 120.0° |
| N25 | C02 | O01 | 121.5° | 120.0° |
| C02 | N25 | H44 | 118.9° | 119.9° |
| C20 | C21 | C22 | 120.4° | 120.1° |
| C21 | C20 | C19 | 120.6° | 119.9° |
| C20 | C21 | H1 | 119.8° | 120.0° |
| C21 | C20 | H4 | 119.7° | 120.1° |
| C21 | C22 | C23 | 119.5° | 120.2° |
| C22 | C21 | H1 | 119.8° | 120.0° |
| C21 | C22 | H5 | 120.2° | 119.9° |
| C07 | C08 | C03 | 120.2° | 119.9° |
| C08 | C07 | H9 | 119.9° | 119.9° |
| C07 | C08 | H10 | 119.9° | 120.0° |
| C20 | C19 | N16 | 121.5° | 120.1° |
| C20 | C19 | C24 | 118.7° | 119.9° |
| C19 | C20 | H4 | 119.7° | 120.0° |
| C08 | C03 | C02 | 121.3° | 120.2° |
| C03 | C08 | H10 | 119.9° | 120.1° |
| C03 | C02 | O01 | 121.3° | 120.0° |
| C26 | C40 | C41 | 116.8° | 109.5° |
| C40 | C26 | H6 | 105.9° | 109.5° |
| C26 | C40 | H26 | 107.6° | 109.5° |
| C26 | C40 | H27 | 107.6° | 109.5° |
| C13 | C14 | N15 | 107.5° | 108.3° |
| C13 | C14 | H13 | 126.2° | 125.8° |
| C22 | C23 | C24 | 119.8° | 120.0° |
| C22 | C23 | H2 | 120.1° | 120.0° |
| C23 | C22 | H5 | 120.3° | 119.9° |
| N16 | C19 | C24 | 119.7° | 120.1° |
| C19 | N16 | N15 | 126.2° | 125.7° |
| C19 | C24 | C23 | 121.0° | 119.9° |
| C19 | C24 | H3 | 119.5° | 120.1° |
| N16 | N15 | C14 | 109.5° | 109.2° |
| C24 | C23 | H2 | 120.0° | 119.9° |
| C23 | C24 | H3 | 119.5° | 120.0° |
| C40 | C41 | C42 | 115.4° | 109.5° |
| C41 | C40 | H26 | 107.6° | 109.4° |
| C41 | C40 | H27 | 107.6° | 109.4° |
| C40 | C41 | H28 | 108.0° | 109.4° |
| C40 | C41 | H29 | 108.0° | 109.5° |
| N15 | C14 | H13 | 126.3° | 125.9° |
| C41 | C42 | C43 | 107.2° | 109.5° |
| C41 | C42 | C47 | 112.2° | 109.5° |
| C42 | C41 | H28 | 108.0° | 109.5° |
| C42 | C41 | H29 | 108.0° | 109.5° |
| C41 | C42 | H30 | 108.6° | 109.5° |
| C43 | C42 | C47 | 111.2° | 109.5° |
| C42 | C43 | C44 | 113.6° | 109.5° |
| C43 | C42 | H30 | 108.8° | 109.5° |
| C42 | C43 | H31 | 108.4° | 109.5° |
| C42 | C43 | H32 | 108.4° | 109.4° |
| C42 | C47 | C46 | 111.3° | 109.5° |
| C47 | C42 | H30 | 108.8° | 109.4° |
| C42 | C47 | H39 | 109.0° | 109.5° |
| C42 | C47 | H40 | 109.0° | 109.5° |
| C43 | C44 | C45 | 110.9° | 109.5° |
| C44 | C43 | H31 | 108.4° | 109.5° |
| C44 | C43 | H32 | 108.4° | 109.5° |
| C43 | C44 | H33 | 109.1° | 109.5° |
| C43 | C44 | H34 | 109.1° | 109.5° |
| C47 | C46 | C45 | 111.3° | 109.5° |
| C47 | C46 | H37 | 109.0° | 109.5° |
| C47 | C46 | H38 | 109.0° | 109.5° |
| C46 | C47 | H39 | 109.0° | 109.5° |
| C46 | C47 | H40 | 109.0° | 109.5° |
| C44 | C45 | C46 | 110.8° | 109.5° |
| C45 | C44 | H33 | 109.1° | 109.5° |
| C45 | C44 | H34 | 109.1° | 109.5° |
| C44 | C45 | H35 | 109.1° | 109.4° |
| C44 | C45 | H36 | 109.1° | 109.5° |
| C46 | C45 | H35 | 109.1° | 109.5° |
| C46 | C45 | H36 | 109.1° | 109.5° |
| C45 | C46 | H37 | 109.0° | 109.5° |
| C45 | C46 | H38 | 109.0° | 109.5° |
| H11 | C09 | H12 | 109.5° | 109.5° |
| H15 | C31 | H16 | 109.5° | 109.4° |
| H17 | C32 | H18 | 109.5° | 109.5° |
| H19 | C33 | H20 | 109.5° | 109.6° |
| H21 | C35 | H22 | 109.5° | 109.6° |
| H23 | C39 | H24 | 109.4° | 109.5° |
| H23 | C39 | H25 | 109.5° | 109.5° |
| H24 | C39 | H25 | 109.4° | 109.5° |
| H26 | C40 | H27 | 109.5° | 109.5° |
| H28 | C41 | H29 | 109.5° | 109.5° |
| H31 | C43 | H32 | 109.5° | 109.5° |
| H33 | C44 | H34 | 109.5° | 109.4° |
| H35 | C45 | H36 | 109.5° | 109.5° |
| H37 | C46 | H38 | 109.5° | 109.4° |
| H39 | C47 | H40 | 109.5° | 109.5° |
| H42 | N18 | H43 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C39 | S36 | N34 | C33 | 38.1° | 90.0° |
| C39 | S36 | N34 | O38 | 126.0° | 116.1° |
| C39 | S36 | N34 | O37 | 124.7° | 116.1° |
| C39 | S36 | N34 | C35 | 169.6° | 90.0° |
| C39 | S36 | O38 | O37 | 120.0° | 131.4° |
| S36 | C39 | H23 | H24 | 120.0° | 120.0° |
| S36 | C39 | H23 | H25 | 120.0° | 119.9° |
| S36 | C39 | H24 | H25 | 120.0° | 120.0° |
| C33 | C32 | C31 | H17 | 120.8° | 119.9° |
| C33 | C32 | C31 | H18 | 120.8° | 120.0° |
| C32 | C33 | N34 | H19 | 120.9° | 119.8° |
| C32 | C33 | N34 | H20 | 120.9° | 119.9° |
| C32 | C33 | N34 | S36 | 170.6° | 126.3° |
| C32 | C33 | N34 | C35 | 35.7° | 53.6° |
| C33 | C32 | C31 | C30 | 47.2° | 61.3° |
| C33 | C32 | C31 | H15 | 73.7° | 178.6° |
| C33 | C32 | C31 | H16 | 168.2° | 58.7° |
| C33 | C32 | H17 | H18 | 117.6° | 120.2° |
| C32 | C33 | H19 | H20 | 117.3° | 120.3° |
| C31 | C32 | C33 | N34 | 36.7° | 54.6° |
| C32 | C31 | C30 | H15 | 121.0° | 120.1° |
| C32 | C31 | C30 | H16 | 121.0° | 120.0° |
| C32 | C31 | C30 | C35 | 54.8° | 61.4° |
| C32 | C31 | C30 | N29 | 173.5° | 178.7° |
| C32 | C31 | C30 | H14 | 66.7° | 58.6° |
| C32 | C31 | H15 | H16 | 117.0° | 120.0° |
| C31 | C32 | H17 | H18 | 117.5° | 120.1° |
| C31 | C32 | C33 | H19 | 157.6° | 174.4° |
| C31 | C32 | C33 | H20 | 84.2° | 65.2° |
| C33 | N34 | S36 | C35 | 152.4° | 180.0° |
| C33 | N34 | S36 | O38 | 164.0° | 153.9° |
| C33 | N34 | S36 | O37 | 86.6° | 26.0° |
| C33 | N34 | C35 | C30 | 43.9° | 53.6° |
| N34 | C33 | C32 | H17 | 157.5° | 65.2° |
| N34 | C33 | C32 | H18 | 84.1° | 174.6° |
| N34 | C33 | H19 | H20 | 117.3° | 120.3° |
| C33 | N34 | C35 | H21 | 164.5° | 66.2° |
| C33 | N34 | C35 | H22 | 76.7° | 173.4° |
| N34 | S36 | O38 | O37 | 115.1° | 116.8° |
| S36 | N34 | C35 | C30 | 161.7° | 126.3° |
| S36 | N34 | C33 | H19 | 49.7° | 6.6° |
| S36 | N34 | C33 | H20 | 68.5° | 113.8° |
| S36 | N34 | C35 | H21 | 41.1° | 113.9° |
| S36 | N34 | C35 | H22 | 77.6° | 6.5° |
| N34 | S36 | C39 | H23 | 180.0° | 60.0° |
| N34 | S36 | C39 | H24 | 60.0° | 180.0° |
| N34 | S36 | C39 | H25 | 60.0° | 60.0° |
| C35 | N34 | S36 | O38 | 43.6° | 26.1° |
| C35 | N34 | S36 | O37 | 65.7° | 153.9° |
| N34 | C35 | C30 | C31 | 52.5° | 54.7° |
| N34 | C35 | C30 | H21 | 120.6° | 119.8° |
| N34 | C35 | C30 | H22 | 120.6° | 119.9° |
| N34 | C35 | C30 | N29 | 169.9° | 174.6° |
| N34 | C35 | C30 | H14 | 69.4° | 65.3° |
| C35 | N34 | C33 | H19 | 156.5° | 173.4° |
| C35 | N34 | C33 | H20 | 85.2° | 66.2° |
| N34 | C35 | H21 | H22 | 118.1° | 120.4° |
| O38 | S36 | C39 | H23 | 56.5° | 51.7° |
| O38 | S36 | C39 | H24 | 63.5° | 68.3° |
| O38 | S36 | C39 | H25 | 176.5° | 171.6° |
| O37 | S36 | C39 | H23 | 56.8° | 171.7° |
| O37 | S36 | C39 | H24 | 176.8° | 68.4° |
| O37 | S36 | C39 | H25 | 63.2° | 51.7° |
| C31 | C30 | C35 | N29 | 117.3° | 120.0° |
| C31 | C30 | C35 | H14 | 122.0° | 120.0° |
| C31 | C30 | N29 | H14 | 119.8° | 120.1° |
| C31 | C30 | N29 | C27 | 163.9° | 85.2° |
| C30 | C31 | H15 | H16 | 116.9° | 119.9° |
| C30 | C31 | C32 | H17 | 168.0° | 58.6° |
| C30 | C31 | C32 | H18 | 73.6° | 178.7° |
| C31 | C30 | C35 | H21 | 173.2° | 65.2° |
| C31 | C30 | C35 | H22 | 68.1° | 174.6° |
| C31 | C30 | N29 | H45 | 16.1° | 94.8° |
| C35 | C30 | N29 | H14 | 120.1° | 120.0° |
| C35 | C30 | N29 | C27 | 76.1° | 155.0° |
| C35 | C30 | C31 | H15 | 66.2° | 178.6° |
| C35 | C30 | C31 | H16 | 175.8° | 58.6° |
| C30 | C35 | H21 | H22 | 118.1° | 120.3° |
| C35 | C30 | N29 | H45 | 104.0° | 25.0° |
| C30 | N29 | C27 | H45 | 180.0° | 179.9° |
| C30 | N29 | C27 | O28 | 0.3° | 0.0° |
| C30 | N29 | C27 | C26 | 179.0° | 180.0° |
| N29 | C30 | C31 | H15 | 52.5° | 58.6° |
| N29 | C30 | C31 | H16 | 65.5° | 61.3° |
| N29 | C30 | C35 | H21 | 69.5° | 54.8° |
| N29 | C30 | C35 | H22 | 49.3° | 65.5° |
| N29 | C27 | O28 | C26 | 178.6° | 179.9° |
| N29 | C27 | C26 | N25 | 69.9° | 180.0° |
| N29 | C27 | C26 | C40 | 163.7° | 60.0° |
| N29 | C27 | C26 | H6 | 45.9° | 60.0° |
| C27 | N29 | C30 | H14 | 44.1° | 35.0° |
| O12 | C11 | N10 | C09 | 0.1° | 0.0° |
| O12 | C11 | N10 | C13 | 179.1° | 180.0° |
| O12 | C11 | C13 | C17 | 7.7° | 0.0° |
| O12 | C11 | C13 | C14 | 173.4° | 180.0° |
| O12 | C11 | N10 | H41 | 179.9° | 179.9° |
| N18 | C17 | C13 | C11 | 1.0° | 0.2° |
| N18 | C17 | C13 | N16 | 179.6° | 179.8° |
| N18 | C17 | C13 | C14 | 179.9° | 179.8° |
| N18 | C17 | N16 | C19 | 0.6° | 0.2° |
| N18 | C17 | N16 | N15 | 179.8° | 179.8° |
| C17 | N18 | H42 | H43 | 120.0° | 179.8° |
| O28 | C27 | C26 | N25 | 108.8° | 0.1° |
| O28 | C27 | C26 | C40 | 17.6° | 120.1° |
| O28 | C27 | C26 | H6 | 135.4° | 119.9° |
| O28 | C27 | N29 | H45 | 179.7° | 179.9° |
| C27 | C26 | N25 | C40 | 130.5° | 120.0° |
| C27 | C26 | N25 | H6 | 115.3° | 120.0° |
| C27 | C26 | N25 | C02 | 141.1° | 155.0° |
| C27 | C26 | C40 | H6 | 117.9° | 120.0° |
| C27 | C26 | C40 | C41 | 70.3° | 175.0° |
| C27 | C26 | C40 | H26 | 168.7° | 65.0° |
| C27 | C26 | C40 | H27 | 50.8° | 55.0° |
| C27 | C26 | N25 | H44 | 38.9° | 25.0° |
| C26 | C27 | N29 | H45 | 1.0° | 0.0° |
| C06 | C09 | N10 | H11 | 120.3° | 120.1° |
| C06 | C09 | N10 | H12 | 120.3° | 120.0° |
| C09 | C06 | C05 | C07 | 179.6° | 180.0° |
| C09 | C06 | C05 | C04 | 179.7° | 180.0° |
| C06 | C09 | N10 | C11 | 94.9° | 179.9° |
| C09 | C06 | C07 | C08 | 179.8° | 180.0° |
| C09 | C06 | C05 | H8 | 0.2° | 0.0° |
| C09 | C06 | C07 | H9 | 0.2° | 0.0° |
| C06 | C09 | H11 | H12 | 119.0° | 120.0° |
| C06 | C09 | N10 | H41 | 85.1° | 0.0° |
| N10 | C09 | C06 | C05 | 146.1° | 90.0° |
| C09 | N10 | C11 | H41 | 180.0° | 179.9° |
| C09 | N10 | C11 | C13 | 179.0° | 180.0° |
| N10 | C09 | C06 | C07 | 33.5° | 90.0° |
| N10 | C09 | H11 | H12 | 119.0° | 120.0° |
| C06 | C05 | C04 | H8 | 180.0° | 180.0° |
| C06 | C05 | C04 | C03 | 0.6° | 0.0° |
| C05 | C06 | C07 | C08 | 0.2° | 0.0° |
| C06 | C05 | C04 | H7 | 179.4° | 180.0° |
| C05 | C06 | C07 | H9 | 179.8° | 180.0° |
| C05 | C06 | C09 | H11 | 93.6° | 150.0° |
| C05 | C06 | C09 | H12 | 25.8° | 30.0° |
| C04 | C05 | C06 | C07 | 0.7° | 0.0° |
| C05 | C04 | C03 | H7 | 180.0° | 180.0° |
| C05 | C04 | C03 | C08 | 0.0° | 0.0° |
| C05 | C04 | C03 | C02 | 178.5° | 179.7° |
| N10 | C11 | C13 | C17 | 171.3° | 180.0° |
| N10 | C11 | C13 | C14 | 7.6° | 0.0° |
| C11 | N10 | C09 | H11 | 25.4° | 60.0° |
| C11 | N10 | C09 | H12 | 144.7° | 60.0° |
| C11 | C13 | C17 | C14 | 179.1° | 180.0° |
| C11 | C13 | C17 | N16 | 179.4° | 180.0° |
| C11 | C13 | C14 | N15 | 179.4° | 179.9° |
| C11 | C13 | C14 | H13 | 0.6° | 0.0° |
| C13 | C11 | N10 | H41 | 1.0° | 0.1° |
| C06 | C07 | C08 | H9 | 180.0° | 180.0° |
| C06 | C07 | C08 | C03 | 0.3° | 0.0° |
| C07 | C06 | C05 | H8 | 179.4° | 180.0° |
| C06 | C07 | C08 | H10 | 179.7° | 179.7° |
| C07 | C06 | C09 | H11 | 86.8° | 30.0° |
| C07 | C06 | C09 | H12 | 153.8° | 150.0° |
| C04 | C03 | C02 | N25 | 28.4° | 0.3° |
| C04 | C03 | C08 | C07 | 0.4° | 0.0° |
| C04 | C03 | C08 | C02 | 178.5° | 179.7° |
| C04 | C03 | C02 | O01 | 149.9° | 179.7° |
| C03 | C04 | C05 | H8 | 179.5° | 180.0° |
| C04 | C03 | C08 | H10 | 179.6° | 179.7° |
| C13 | C17 | N16 | C19 | 179.7° | 180.0° |
| C13 | C17 | N16 | N15 | 0.2° | 0.0° |
| C17 | C13 | C14 | N15 | 0.3° | 0.0° |
| C17 | C13 | C14 | H13 | 179.7° | 180.0° |
| C13 | C17 | N18 | H42 | 180.0° | 0.1° |
| C13 | C17 | N18 | H43 | 60.0° | 180.0° |
| C17 | N16 | C19 | C20 | 46.7° | 35.3° |
| N16 | C17 | C13 | C14 | 0.3° | 0.0° |
| C17 | N16 | C19 | N15 | 179.5° | 180.0° |
| C17 | N16 | C19 | C24 | 133.1° | 145.0° |
| C17 | N16 | N15 | C14 | 0.0° | 0.1° |
| N16 | C17 | N18 | H42 | 0.4° | 179.6° |
| N16 | C17 | N18 | H43 | 119.6° | 0.2° |
| C26 | N25 | C02 | H44 | 180.0° | 180.0° |
| C26 | N25 | C02 | C03 | 177.0° | 180.0° |
| N25 | C26 | C40 | H6 | 114.7° | 120.0° |
| C26 | N25 | C02 | O01 | 1.4° | 0.0° |
| N25 | C26 | C40 | C41 | 162.3° | 65.0° |
| N25 | C26 | C40 | H26 | 41.2° | 55.0° |
| N25 | C26 | C40 | H27 | 76.7° | 175.0° |
| N25 | C02 | C03 | C08 | 153.1° | 180.0° |
| N25 | C02 | C03 | O01 | 178.4° | 180.0° |
| C02 | N25 | C26 | C40 | 88.4° | 85.0° |
| C02 | N25 | C26 | H6 | 25.7° | 35.0° |
| C20 | C21 | C22 | H1 | 180.0° | 179.9° |
| C21 | C20 | C19 | H4 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 0.1° | 0.3° |
| C21 | C20 | C19 | N16 | 179.5° | 180.0° |
| C21 | C20 | C19 | C24 | 0.3° | 0.3° |
| C20 | C21 | C22 | H5 | 179.9° | 180.0° |
| C22 | C21 | C20 | C19 | 0.2° | 0.0° |
| C21 | C22 | C23 | H5 | 180.0° | 179.7° |
| C21 | C22 | C23 | C24 | 0.1° | 0.3° |
| C21 | C22 | C23 | H2 | 179.9° | 179.8° |
| C22 | C21 | C20 | H4 | 179.8° | 180.0° |
| C07 | C08 | C03 | H10 | 180.0° | 179.7° |
| C07 | C08 | C03 | C02 | 178.9° | 179.7° |
| C20 | C19 | N16 | C24 | 179.8° | 179.7° |
| C20 | C19 | N16 | N15 | 133.8° | 144.7° |
| C20 | C19 | C24 | C23 | 0.3° | 0.3° |
| C19 | C20 | C21 | H1 | 179.8° | 180.0° |
| C20 | C19 | C24 | H3 | 179.6° | 179.7° |
| C08 | C03 | C02 | O01 | 28.5° | 0.0° |
| C08 | C03 | C04 | H7 | 180.0° | 180.0° |
| C03 | C08 | C07 | H9 | 179.7° | 180.0° |
| C02 | C03 | C04 | H7 | 1.5° | 0.3° |
| C02 | C03 | C08 | H10 | 1.1° | 0.0° |
| C03 | C02 | N25 | H44 | 3.0° | 0.0° |
| C26 | C40 | C41 | H26 | 121.1° | 120.0° |
| C26 | C40 | C41 | H27 | 121.0° | 120.0° |
| C26 | C40 | C41 | C42 | 68.0° | 180.0° |
| C26 | C40 | H26 | H27 | 116.7° | 120.0° |
| C26 | C40 | C41 | H28 | 171.1° | 60.0° |
| C26 | C40 | C41 | H29 | 52.8° | 59.9° |
| C40 | C26 | N25 | H44 | 91.6° | 95.0° |
| C13 | C14 | N15 | N16 | 0.2° | 0.1° |
| C13 | C14 | N15 | H13 | 180.0° | 180.0° |
| C22 | C23 | C24 | C19 | 0.2° | 0.0° |
| C22 | C23 | C24 | H2 | 180.0° | 180.0° |
| C23 | C22 | C21 | H1 | 179.9° | 179.8° |
| C22 | C23 | C24 | H3 | 179.8° | 180.0° |
| O01 | C02 | N25 | H44 | 178.6° | 180.0° |
| N16 | C19 | C24 | C23 | 179.5° | 180.0° |
| C19 | N16 | N15 | C14 | 179.5° | 180.0° |
| N16 | C19 | C24 | H3 | 0.5° | 0.0° |
| N16 | C19 | C20 | H4 | 0.5° | 0.0° |
| C24 | C19 | N16 | N15 | 46.4° | 35.0° |
| C19 | C24 | C23 | H3 | 180.0° | 180.0° |
| C19 | C24 | C23 | H2 | 179.8° | 180.0° |
| C24 | C19 | C20 | H4 | 179.7° | 179.8° |
| N16 | N15 | C14 | H13 | 179.8° | 180.0° |
| C24 | C23 | C22 | H5 | 179.9° | 180.0° |
| C40 | C41 | C42 | H28 | 120.8° | 120.0° |
| C40 | C41 | C42 | H29 | 120.8° | 120.0° |
| C40 | C41 | C42 | C43 | 177.8° | 175.0° |
| C40 | C41 | C42 | C47 | 55.5° | 64.9° |
| C41 | C40 | C26 | H6 | 47.6° | 55.0° |
| C41 | C40 | H26 | H27 | 116.7° | 120.0° |
| C40 | C41 | H28 | H29 | 117.3° | 120.0° |
| C40 | C41 | C42 | H30 | 64.8° | 55.0° |
| C41 | C42 | C43 | C47 | 122.9° | 120.0° |
| C41 | C42 | C43 | H30 | 117.3° | 120.0° |
| C41 | C42 | C47 | H30 | 120.2° | 119.9° |
| C41 | C42 | C43 | C44 | 175.2° | 180.0° |
| C41 | C42 | C47 | C46 | 172.9° | 180.0° |
| C42 | C41 | C40 | H26 | 53.0° | 60.0° |
| C42 | C41 | C40 | H27 | 170.9° | 60.0° |
| C42 | C41 | H28 | H29 | 117.3° | 120.1° |
| C41 | C42 | C43 | H31 | 54.6° | 60.0° |
| C41 | C42 | C43 | H32 | 64.2° | 60.0° |
| C41 | C42 | C47 | H39 | 66.9° | 60.0° |
| C41 | C42 | C47 | H40 | 52.6° | 60.0° |
| C43 | C42 | C47 | H30 | 119.8° | 120.0° |
| C42 | C43 | C44 | H31 | 120.6° | 120.0° |
| C42 | C43 | C44 | H32 | 120.6° | 120.0° |
| C43 | C42 | C47 | C46 | 52.9° | 60.0° |
| C42 | C43 | C44 | C45 | 53.5° | 60.0° |
| C43 | C42 | C41 | H28 | 56.9° | 65.0° |
| C43 | C42 | C41 | H29 | 61.4° | 55.0° |
| C42 | C43 | H31 | H32 | 118.1° | 120.0° |
| C42 | C43 | C44 | H33 | 173.7° | 180.0° |
| C42 | C43 | C44 | H34 | 66.7° | 60.0° |
| C43 | C42 | C47 | H39 | 173.1° | 180.0° |
| C43 | C42 | C47 | H40 | 67.4° | 60.0° |
| C47 | C42 | C43 | C44 | 52.3° | 60.0° |
| C42 | C47 | C46 | H39 | 120.3° | 120.0° |
| C42 | C47 | C46 | H40 | 120.3° | 120.0° |
| C42 | C47 | C46 | C45 | 56.2° | 60.0° |
| C47 | C42 | C41 | H28 | 65.3° | 55.0° |
| C47 | C42 | C41 | H29 | 176.3° | 175.0° |
| C47 | C42 | C43 | H31 | 68.3° | 60.0° |
| C47 | C42 | C43 | H32 | 172.9° | 180.0° |
| C42 | C47 | C46 | H37 | 64.1° | 180.0° |
| C42 | C47 | C46 | H38 | 176.4° | 60.1° |
| C42 | C47 | H39 | H40 | 119.2° | 120.0° |
| C43 | C44 | C45 | H33 | 120.2° | 120.1° |
| C43 | C44 | C45 | H34 | 120.2° | 120.0° |
| C43 | C44 | C45 | C46 | 55.3° | 60.0° |
| C44 | C43 | C42 | H30 | 67.5° | 60.0° |
| C44 | C43 | H31 | H32 | 118.1° | 120.0° |
| C43 | C44 | H33 | H34 | 119.4° | 120.0° |
| C43 | C44 | C45 | H35 | 64.9° | 60.0° |
| C43 | C44 | C45 | H36 | 175.5° | 180.0° |
| C47 | C46 | C45 | C44 | 57.4° | 60.0° |
| C47 | C46 | C45 | H37 | 120.3° | 120.1° |
| C47 | C46 | C45 | H38 | 120.3° | 120.0° |
| C46 | C47 | C42 | H30 | 66.9° | 60.1° |
| C47 | C46 | C45 | H35 | 62.8° | 60.0° |
| C47 | C46 | C45 | H36 | 177.6° | 180.0° |
| C47 | C46 | H37 | H38 | 119.2° | 120.0° |
| C46 | C47 | H39 | H40 | 119.1° | 120.0° |
| C44 | C45 | C46 | H35 | 120.2° | 120.0° |
| C44 | C45 | C46 | H36 | 120.2° | 120.0° |
| C45 | C44 | C43 | H31 | 67.1° | 60.0° |
| C45 | C44 | C43 | H32 | 174.2° | 180.0° |
| C45 | C44 | H33 | H34 | 119.4° | 120.0° |
| C44 | C45 | H35 | H36 | 119.4° | 120.0° |
| C44 | C45 | C46 | H37 | 62.9° | 180.0° |
| C44 | C45 | C46 | H38 | 177.6° | 60.0° |
| C46 | C45 | C44 | H33 | 175.5° | 180.0° |
| C46 | C45 | C44 | H34 | 64.9° | 60.0° |
| C46 | C45 | H35 | H36 | 119.4° | 120.1° |
| C45 | C46 | H37 | H38 | 119.1° | 120.0° |
| C45 | C46 | C47 | H39 | 176.5° | 180.0° |
| C45 | C46 | C47 | H40 | 64.1° | 60.0° |
| H1 | C21 | C20 | H4 | 0.2° | 0.0° |
| H1 | C21 | C22 | H5 | 0.1° | 0.0° |
| H2 | C23 | C24 | H3 | 0.2° | 0.0° |
| H2 | C23 | C22 | H5 | 0.1° | 0.0° |
| H6 | C26 | C40 | H26 | 73.4° | 174.9° |
| H6 | C26 | C40 | H27 | 168.6° | 65.0° |
| H6 | C26 | N25 | H44 | 154.3° | 145.0° |
| H7 | C04 | C05 | H8 | 0.6° | 0.0° |
| H9 | C07 | C08 | H10 | 0.3° | 0.3° |
| H11 | C09 | N10 | H41 | 154.6° | 120.1° |
| H12 | C09 | N10 | H41 | 35.2° | 119.9° |
| H14 | C30 | C31 | H15 | 172.4° | 61.5° |
| H14 | C30 | C31 | H16 | 54.4° | 178.6° |
| H14 | C30 | C35 | H21 | 51.2° | 174.8° |
| H14 | C30 | C35 | H22 | 169.9° | 54.6° |
| H14 | C30 | N29 | H45 | 135.9° | 145.1° |
| H15 | C31 | C32 | H17 | 47.1° | 61.5° |
| H15 | C31 | C32 | H18 | 165.5° | 58.6° |
| H16 | C31 | C32 | H17 | 71.0° | 178.6° |
| H16 | C31 | C32 | H18 | 47.4° | 61.3° |
| H17 | C32 | C33 | H19 | 81.7° | 54.5° |
| H17 | C32 | C33 | H20 | 36.6° | 174.9° |
| H18 | C32 | C33 | H19 | 36.8° | 65.6° |
| H18 | C32 | C33 | H20 | 155.0° | 54.7° |
| H23 | C39 | H24 | H25 | 120.0° | 120.1° |
| H26 | C40 | C41 | H28 | 67.8° | NaN° |
| H26 | C40 | C41 | H29 | 173.9° | 60.1° |
| H27 | C40 | C41 | H28 | 50.1° | 60.0° |
| H27 | C40 | C41 | H29 | 68.2° | 179.9° |
| H28 | C41 | C42 | H30 | 174.4° | 174.9° |
| H29 | C41 | C42 | H30 | 56.0° | 65.0° |
| H30 | C42 | C43 | H31 | 171.9° | 180.0° |
| H30 | C42 | C43 | H32 | 53.2° | 60.0° |
| H30 | C42 | C47 | H39 | 53.4° | 60.0° |
| H30 | C42 | C47 | H40 | 172.8° | 180.0° |
| H31 | C43 | C44 | H33 | 53.1° | 60.0° |
| H31 | C43 | C44 | H34 | 172.7° | 180.0° |
| H32 | C43 | C44 | H33 | 65.6° | 60.0° |
| H32 | C43 | C44 | H34 | 54.0° | 60.0° |
| H33 | C44 | C45 | H35 | 55.3° | 60.0° |
| H33 | C44 | C45 | H36 | 64.3° | 59.9° |
| H34 | C44 | C45 | H35 | 174.9° | 180.0° |
| H34 | C44 | C45 | H36 | 55.3° | 60.0° |
| H35 | C45 | C46 | H37 | 176.9° | 60.1° |
| H35 | C45 | C46 | H38 | 57.4° | 180.0° |
| H36 | C45 | C46 | H37 | 57.3° | 59.9° |
| H36 | C45 | C46 | H38 | 62.2° | 60.0° |
| H37 | C46 | C47 | H39 | 56.2° | 60.0° |
| H37 | C46 | C47 | H40 | 175.6° | 60.0° |
| H38 | C46 | C47 | H39 | 63.3° | 60.0° |
| H38 | C46 | C47 | H40 | 56.1° | 179.9° |
