PRD_002338
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C46 | C45 | doub | 1.36Å | 1.39Å | Aromatic |
| C46 | C47 | sing | 1.39Å | 1.38Å | Aromatic |
| C45 | C44 | sing | 1.41Å | 1.39Å | Aromatic |
| C47 | C48 | doub | 1.38Å | 1.38Å | Aromatic |
| C44 | N43 | sing | 1.35Å | 1.40Å | Aromatic |
| C44 | C49 | doub | 1.40Å | 1.39Å | Aromatic |
| C48 | C49 | sing | 1.39Å | 1.39Å | Aromatic |
| N43 | C42 | doub | 1.28Å | 1.45Å | Aromatic |
| C49 | S50 | sing | 1.76Å | 1.75Å | Aromatic |
| O41 | C40 | sing | 1.43Å | 1.42Å | |
| C42 | S50 | sing | 1.71Å | 1.83Å | Aromatic |
| C42 | C40 | sing | 1.51Å | 1.52Å | |
| C40 | C31 | sing | 1.53Å | 1.53Å | |
| C31 | C33 | sing | 1.53Å | 1.53Å | |
| C31 | N30 | sing | 1.46Å | 1.46Å | |
| C33 | C34 | sing | 1.53Å | 1.53Å | |
| N30 | C28 | sing | 1.35Å | 1.33Å | |
| C03 | C02 | sing | 1.53Å | 1.52Å | |
| C02 | C01 | sing | 1.53Å | 1.52Å | |
| C02 | C04 | sing | 1.53Å | 1.54Å | |
| C28 | O29 | doub | 1.21Å | 1.23Å | |
| C28 | C04 | sing | 1.51Å | 1.53Å | |
| C34 | C35 | sing | 1.53Å | 1.53Å | |
| C35 | N36 | sing | 1.46Å | 1.47Å | |
| C04 | N06 | sing | 1.46Å | 1.45Å | |
| N39 | C37 | doub | 1.30Å | 1.32Å | |
| N36 | C37 | sing | 1.37Å | 1.45Å | |
| N06 | C07 | sing | 1.35Å | 1.34Å | |
| C37 | N38 | sing | 1.37Å | 1.32Å | |
| O08 | C07 | doub | 1.21Å | 1.23Å | |
| C07 | C09 | sing | 1.51Å | 1.53Å | |
| C09 | C11 | sing | 1.53Å | 1.53Å | |
| C09 | N17 | sing | 1.47Å | 1.45Å | |
| C11 | C12 | sing | 1.51Å | 1.53Å | |
| N17 | C18 | sing | 1.35Å | 1.34Å | |
| C26 | C25 | doub | 1.38Å | 1.38Å | Aromatic |
| C26 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.34Å | 1.53Å | Aromatic |
| C12 | N16 | sing | 1.32Å | 1.50Å | Aromatic |
| C25 | C24 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | S14 | sing | 1.76Å | 1.81Å | Aromatic |
| C27 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | O19 | doub | 1.21Å | 1.23Å | |
| C18 | C20 | sing | 1.51Å | 1.51Å | |
| N16 | C15 | doub | 1.29Å | 1.44Å | Aromatic |
| C24 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | C21 | sing | 1.51Å | 1.52Å | |
| C20 | C21 | sing | 1.53Å | 1.53Å | |
| S14 | C15 | sing | 1.71Å | 1.82Å | Aromatic |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C20 | H3 | sing | 1.09Å | 1.10Å | |
| C20 | H4 | sing | 1.09Å | 1.10Å | |
| C21 | H5 | sing | 1.09Å | 1.10Å | |
| C21 | H6 | sing | 1.09Å | 1.10Å | |
| C24 | H7 | sing | 1.08Å | 1.08Å | |
| C26 | H8 | sing | 1.08Å | 1.08Å | |
| C01 | H9 | sing | 1.09Å | 1.10Å | |
| C01 | H10 | sing | 1.09Å | 1.10Å | |
| C01 | H11 | sing | 1.09Å | 1.10Å | |
| C02 | H12 | sing | 1.09Å | 1.10Å | |
| C03 | H13 | sing | 1.09Å | 1.10Å | |
| C03 | H14 | sing | 1.09Å | 1.10Å | |
| C03 | H15 | sing | 1.09Å | 1.10Å | |
| C04 | H16 | sing | 1.09Å | 1.10Å | |
| C09 | H17 | sing | 1.09Å | 1.10Å | |
| C11 | H18 | sing | 1.09Å | 1.10Å | |
| C11 | H19 | sing | 1.09Å | 1.10Å | |
| C23 | H20 | sing | 1.08Å | 1.08Å | |
| C25 | H21 | sing | 1.08Å | 1.08Å | |
| C27 | H22 | sing | 1.08Å | 1.08Å | |
| C31 | H23 | sing | 1.09Å | 1.10Å | |
| C33 | H24 | sing | 1.09Å | 1.10Å | |
| C33 | H25 | sing | 1.09Å | 1.10Å | |
| C34 | H26 | sing | 1.09Å | 1.10Å | |
| C34 | H27 | sing | 1.09Å | 1.10Å | |
| C35 | H28 | sing | 1.09Å | 1.10Å | |
| C35 | H29 | sing | 1.09Å | 1.10Å | |
| C40 | H30 | sing | 1.09Å | 1.10Å | |
| C45 | H31 | sing | 1.08Å | 1.08Å | |
| C46 | H32 | sing | 1.08Å | 1.08Å | |
| C47 | H33 | sing | 1.08Å | 1.08Å | |
| C48 | H34 | sing | 1.08Å | 1.08Å | |
| N06 | H35 | sing | 0.97Å | 1.00Å | |
| N17 | H36 | sing | 0.97Å | 1.00Å | |
| N30 | H37 | sing | 0.97Å | 1.00Å | |
| N36 | H38 | sing | 0.97Å | 1.00Å | |
| N38 | H39 | sing | 0.97Å | 1.00Å | |
| N38 | H40 | sing | 0.97Å | 1.00Å | |
| N39 | H41 | sing | 0.97Å | 1.00Å | |
| O41 | H42 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C45 | C46 | C47 | 120.8° | 120.8° |
| C46 | C45 | C44 | 119.4° | 120.4° |
| C46 | C45 | H31 | 120.3° | 119.8° |
| C45 | C46 | H32 | 119.6° | 119.6° |
| C46 | C47 | C48 | 120.4° | 120.1° |
| C47 | C46 | H32 | 119.6° | 119.6° |
| C46 | C47 | H33 | 119.8° | 120.0° |
| C45 | C44 | N43 | 126.6° | 129.7° |
| C45 | C44 | C49 | 119.3° | 118.5° |
| C44 | C45 | H31 | 120.3° | 119.8° |
| C47 | C48 | C49 | 118.9° | 119.9° |
| C48 | C47 | H33 | 119.8° | 119.9° |
| C47 | C48 | H34 | 120.6° | 120.1° |
| N43 | C44 | C49 | 114.1° | 111.8° |
| C44 | N43 | C42 | 114.7° | 117.8° |
| C44 | C49 | C48 | 121.1° | 120.3° |
| C44 | C49 | S50 | 112.1° | 108.0° |
| C48 | C49 | S50 | 126.8° | 131.7° |
| C49 | C48 | H34 | 120.5° | 120.0° |
| N43 | C42 | S50 | 107.4° | 111.5° |
| N43 | C42 | C40 | 129.4° | 124.2° |
| C49 | S50 | C42 | 91.7° | 90.8° |
| O41 | C40 | C42 | 101.7° | 109.5° |
| O41 | C40 | C31 | 107.9° | 109.5° |
| O41 | C40 | H30 | 111.8° | 109.5° |
| C40 | O41 | H42 | 109.5° | 114.0° |
| S50 | C42 | C40 | 123.1° | 124.3° |
| C42 | C40 | C31 | 114.6° | 109.5° |
| C42 | C40 | H30 | 110.3° | 109.5° |
| C40 | C31 | C33 | 112.7° | 109.5° |
| C40 | C31 | N30 | 112.5° | 109.4° |
| C40 | C31 | H23 | 107.1° | 109.5° |
| C31 | C40 | H30 | 110.2° | 109.5° |
| C33 | C31 | N30 | 109.2° | 109.5° |
| C31 | C33 | C34 | 113.3° | 109.5° |
| C33 | C31 | H23 | 107.1° | 109.5° |
| C31 | C33 | H24 | 108.5° | 109.5° |
| C31 | C33 | H25 | 108.5° | 109.5° |
| C31 | N30 | C28 | 122.1° | 120.1° |
| N30 | C31 | H23 | 107.9° | 109.4° |
| C31 | N30 | H37 | 119.0° | 120.0° |
| C33 | C34 | C35 | 113.6° | 109.5° |
| C34 | C33 | H24 | 108.5° | 109.4° |
| C34 | C33 | H25 | 108.5° | 109.5° |
| C33 | C34 | H26 | 108.4° | 109.4° |
| C33 | C34 | H27 | 108.4° | 109.5° |
| N30 | C28 | O29 | 123.0° | 120.0° |
| N30 | C28 | C04 | 116.6° | 120.0° |
| C28 | N30 | H37 | 119.0° | 119.9° |
| C03 | C02 | C01 | 110.8° | 109.5° |
| C03 | C02 | C04 | 111.8° | 109.5° |
| C03 | C02 | H12 | 107.7° | 109.5° |
| C02 | C03 | H13 | 109.5° | 109.4° |
| C02 | C03 | H14 | 109.5° | 109.5° |
| C02 | C03 | H15 | 109.5° | 109.5° |
| C01 | C02 | C04 | 111.3° | 109.5° |
| C02 | C01 | H9 | 109.5° | 109.5° |
| C02 | C01 | H10 | 109.5° | 109.5° |
| C02 | C01 | H11 | 109.5° | 109.5° |
| C01 | C02 | H12 | 107.7° | 109.5° |
| C02 | C04 | C28 | 112.3° | 109.5° |
| C02 | C04 | N06 | 113.3° | 109.5° |
| C04 | C02 | H12 | 107.4° | 109.4° |
| C02 | C04 | H16 | 107.5° | 109.4° |
| O29 | C28 | C04 | 120.4° | 120.0° |
| C28 | C04 | N06 | 107.4° | 109.5° |
| C28 | C04 | H16 | 107.6° | 109.5° |
| C34 | C35 | N36 | 103.7° | 109.5° |
| C35 | C34 | H26 | 108.4° | 109.4° |
| C35 | C34 | H27 | 108.4° | 109.5° |
| C34 | C35 | H28 | 110.9° | 109.4° |
| C34 | C35 | H29 | 110.9° | 109.5° |
| C35 | N36 | C37 | 115.8° | 120.0° |
| N36 | C35 | H28 | 110.9° | 109.5° |
| N36 | C35 | H29 | 110.9° | 109.5° |
| C35 | N36 | H38 | 122.1° | 120.0° |
| C04 | N06 | C07 | 119.8° | 120.0° |
| N06 | C04 | H16 | 108.6° | 109.4° |
| C04 | N06 | H35 | 120.1° | 120.0° |
| N39 | C37 | N36 | 120.4° | 120.0° |
| N39 | C37 | N38 | 122.0° | 120.0° |
| C37 | N39 | H41 | 112.0° | 120.0° |
| N36 | C37 | N38 | 117.6° | 120.0° |
| C37 | N36 | H38 | 122.1° | 120.0° |
| N06 | C07 | O08 | 122.7° | 120.0° |
| N06 | C07 | C09 | 117.3° | 120.0° |
| C07 | N06 | H35 | 120.1° | 120.0° |
| C37 | N38 | H39 | 120.0° | 120.0° |
| C37 | N38 | H40 | 120.0° | 120.1° |
| O08 | C07 | C09 | 120.0° | 119.9° |
| C07 | C09 | C11 | 109.3° | 109.4° |
| C07 | C09 | N17 | 109.9° | 109.5° |
| C07 | C09 | H17 | 108.9° | 109.5° |
| C11 | C09 | N17 | 109.7° | 109.5° |
| C09 | C11 | C12 | 109.0° | 109.4° |
| C11 | C09 | H17 | 109.0° | 109.4° |
| C09 | C11 | H18 | 109.6° | 109.4° |
| C09 | C11 | H19 | 109.6° | 109.5° |
| C09 | N17 | C18 | 123.2° | 120.0° |
| N17 | C09 | H17 | 110.1° | 109.5° |
| C09 | N17 | H36 | 118.4° | 120.0° |
| C11 | C12 | C13 | 116.6° | 122.7° |
| C11 | C12 | N16 | 116.9° | 122.7° |
| C12 | C11 | H18 | 109.6° | 109.5° |
| C12 | C11 | H19 | 109.6° | 109.5° |
| N17 | C18 | O19 | 122.7° | 120.0° |
| N17 | C18 | C20 | 115.5° | 120.0° |
| C18 | N17 | H36 | 118.4° | 120.0° |
| C25 | C26 | C27 | 120.2° | 120.0° |
| C26 | C25 | C24 | 119.6° | 120.0° |
| C25 | C26 | H8 | 119.9° | 120.0° |
| C26 | C25 | H21 | 120.2° | 120.0° |
| C26 | C27 | C22 | 120.8° | 120.0° |
| C27 | C26 | H8 | 119.9° | 120.0° |
| C26 | C27 | H22 | 119.6° | 120.0° |
| C13 | C12 | N16 | 126.5° | 114.5° |
| C12 | C13 | S14 | 94.7° | 107.9° |
| C12 | C13 | H1 | 132.7° | 126.1° |
| C12 | N16 | C15 | 107.9° | 117.1° |
| C25 | C24 | C23 | 120.2° | 120.0° |
| C25 | C24 | H7 | 119.9° | 120.0° |
| C24 | C25 | H21 | 120.2° | 120.0° |
| C13 | S14 | C15 | 103.5° | 90.3° |
| S14 | C13 | H1 | 132.6° | 126.0° |
| C27 | C22 | C23 | 118.4° | 120.0° |
| C27 | C22 | C21 | 120.9° | 120.0° |
| C22 | C27 | H22 | 119.6° | 120.0° |
| O19 | C18 | C20 | 121.7° | 120.0° |
| C18 | C20 | C21 | 112.2° | 109.5° |
| C18 | C20 | H3 | 108.8° | 109.5° |
| C18 | C20 | H4 | 108.8° | 109.5° |
| N16 | C15 | S14 | 107.3° | 110.1° |
| N16 | C15 | H2 | 126.3° | 124.9° |
| C24 | C23 | C22 | 120.8° | 120.0° |
| C23 | C24 | H7 | 119.9° | 120.0° |
| C24 | C23 | H20 | 119.6° | 120.0° |
| C23 | C22 | C21 | 120.8° | 120.0° |
| C22 | C23 | H20 | 119.6° | 120.0° |
| C22 | C21 | C20 | 113.8° | 109.5° |
| C22 | C21 | H5 | 108.4° | 109.5° |
| C22 | C21 | H6 | 108.4° | 109.5° |
| C21 | C20 | H3 | 108.8° | 109.4° |
| C21 | C20 | H4 | 108.8° | 109.4° |
| C20 | C21 | H5 | 108.4° | 109.4° |
| C20 | C21 | H6 | 108.4° | 109.4° |
| S14 | C15 | H2 | 126.3° | 124.9° |
| H3 | C20 | H4 | 109.5° | 109.4° |
| H5 | C21 | H6 | 109.4° | 109.5° |
| H9 | C01 | H10 | 109.4° | 109.5° |
| H9 | C01 | H11 | 109.5° | 109.4° |
| H10 | C01 | H11 | 109.4° | 109.4° |
| H13 | C03 | H14 | 109.4° | 109.5° |
| H13 | C03 | H15 | 109.5° | 109.5° |
| H14 | C03 | H15 | 109.5° | 109.5° |
| H18 | C11 | H19 | 109.5° | 109.5° |
| H24 | C33 | H25 | 109.5° | 109.5° |
| H26 | C34 | H27 | 109.5° | 109.5° |
| H28 | C35 | H29 | 109.4° | 109.4° |
| H39 | N38 | H40 | 120.0° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C45 | C46 | C47 | H32 | 180.0° | 179.9° |
| C46 | C45 | C44 | H31 | 180.0° | 180.0° |
| C45 | C46 | C47 | C48 | 3.4° | 0.1° |
| C46 | C45 | C44 | N43 | 178.5° | 180.0° |
| C46 | C45 | C44 | C49 | 1.6° | 0.4° |
| C45 | C46 | C47 | H33 | 176.5° | 180.0° |
| C47 | C46 | C45 | C44 | 3.2° | 0.1° |
| C46 | C47 | C48 | H33 | 180.0° | 180.0° |
| C46 | C47 | C48 | C49 | 2.1° | 0.4° |
| C47 | C46 | C45 | H31 | 176.8° | 179.9° |
| C46 | C47 | C48 | H34 | 177.9° | 180.0° |
| C45 | C44 | N43 | C49 | 179.9° | 179.6° |
| C45 | C44 | C49 | C48 | 0.4° | 0.8° |
| C45 | C44 | N43 | C42 | 179.4° | 180.0° |
| C45 | C44 | C49 | S50 | 179.9° | 179.8° |
| C44 | C45 | C46 | H32 | 176.9° | 179.9° |
| C47 | C48 | C49 | C44 | 0.6° | 0.7° |
| C47 | C48 | C49 | H34 | 180.0° | 179.7° |
| C47 | C48 | C49 | S50 | 179.7° | 179.5° |
| C48 | C47 | C46 | H32 | 176.6° | 179.9° |
| N43 | C44 | C49 | C48 | 179.7° | 179.6° |
| N43 | C44 | C49 | S50 | 0.0° | 0.5° |
| C44 | N43 | C42 | S50 | 1.0° | 0.0° |
| C44 | N43 | C42 | C40 | 178.1° | 179.7° |
| N43 | C44 | C45 | H31 | 1.5° | 0.0° |
| C44 | C49 | C48 | S50 | 179.7° | 178.8° |
| C49 | C44 | N43 | C42 | 0.7° | 0.4° |
| C44 | C49 | S50 | C42 | 0.5° | 0.4° |
| C49 | C44 | C45 | H31 | 178.4° | 179.6° |
| C44 | C49 | C48 | H34 | 179.4° | 179.6° |
| C48 | C49 | S50 | C42 | 179.2° | 179.4° |
| C49 | C48 | C47 | H33 | 177.9° | 179.7° |
| N43 | C42 | S50 | C49 | 0.8° | 0.2° |
| N43 | C42 | C40 | O41 | 132.0° | 44.7° |
| N43 | C42 | S50 | C40 | 177.3° | 179.7° |
| N43 | C42 | C40 | C31 | 111.9° | 75.3° |
| N43 | C42 | C40 | H30 | 13.3° | 164.7° |
| C49 | S50 | C42 | C40 | 178.1° | 180.0° |
| S50 | C49 | C48 | H34 | 0.3° | 0.8° |
| O41 | C40 | C42 | S50 | 44.7° | 135.0° |
| O41 | C40 | C42 | C31 | 116.1° | 120.0° |
| O41 | C40 | C42 | H30 | 118.7° | 120.0° |
| O41 | C40 | C31 | H30 | 122.3° | 120.0° |
| O41 | C40 | C31 | C33 | 60.4° | 60.0° |
| O41 | C40 | C31 | N30 | 175.6° | 180.0° |
| O41 | C40 | C31 | H23 | 57.1° | 60.1° |
| S50 | C42 | C40 | C31 | 71.5° | 105.0° |
| S50 | C42 | C40 | H30 | 163.4° | 15.0° |
| C42 | C40 | C31 | H30 | 125.2° | 120.0° |
| C42 | C40 | C31 | C33 | 172.9° | 180.0° |
| C42 | C40 | C31 | N30 | 63.1° | 60.0° |
| C42 | C40 | C31 | H23 | 55.4° | 59.9° |
| C42 | C40 | O41 | H42 | 180.0° | 60.0° |
| C40 | C31 | C33 | N30 | 125.8° | 120.0° |
| C40 | C31 | C33 | H23 | 117.5° | 120.1° |
| C40 | C31 | N30 | H23 | 117.9° | 120.0° |
| C40 | C31 | C33 | C34 | 165.9° | 175.1° |
| C40 | C31 | N30 | C28 | 111.6° | 85.0° |
| C40 | C31 | C33 | H24 | 73.5° | 65.0° |
| C40 | C31 | C33 | H25 | 45.4° | 55.1° |
| C40 | C31 | N30 | H37 | 68.4° | 95.0° |
| C31 | C40 | O41 | H42 | 59.0° | 60.0° |
| C33 | C31 | N30 | H23 | 116.1° | 120.0° |
| C31 | C33 | C34 | H24 | 120.6° | 120.0° |
| C31 | C33 | C34 | H25 | 120.5° | 120.0° |
| C33 | C31 | N30 | C28 | 122.4° | 155.0° |
| C31 | C33 | C34 | C35 | 170.7° | 180.0° |
| C31 | C33 | H24 | H25 | 118.2° | 120.1° |
| C31 | C33 | C34 | H26 | 68.7° | 60.0° |
| C31 | C33 | C34 | H27 | 50.0° | 60.0° |
| C33 | C31 | C40 | H30 | 61.9° | 60.0° |
| C33 | C31 | N30 | H37 | 57.6° | 25.0° |
| N30 | C31 | C33 | C34 | 68.2° | 65.0° |
| C31 | N30 | C28 | H37 | 180.0° | 179.9° |
| C31 | N30 | C28 | O29 | 1.5° | 5.5° |
| C31 | N30 | C28 | C04 | 177.3° | 174.6° |
| N30 | C31 | C33 | H24 | 52.4° | 55.0° |
| N30 | C31 | C33 | H25 | 171.2° | 175.0° |
| N30 | C31 | C40 | H30 | 62.1° | 60.0° |
| C33 | C34 | C35 | H26 | 120.6° | 119.9° |
| C33 | C34 | C35 | H27 | 120.6° | 120.0° |
| C33 | C34 | C35 | N36 | 178.4° | 180.0° |
| C34 | C33 | C31 | H23 | 48.4° | 55.0° |
| C34 | C33 | H24 | H25 | 118.3° | 120.0° |
| C33 | C34 | H26 | H27 | 118.1° | 120.0° |
| C33 | C34 | C35 | H28 | 59.3° | 60.0° |
| C33 | C34 | C35 | H29 | 62.5° | 59.9° |
| N30 | C28 | C04 | C02 | 80.2° | 82.4° |
| N30 | C28 | O29 | C04 | 178.7° | 179.9° |
| N30 | C28 | C04 | N06 | 154.5° | 157.6° |
| N30 | C28 | C04 | H16 | 37.8° | 37.6° |
| C28 | N30 | C31 | H23 | 6.3° | 34.9° |
| C03 | C02 | C01 | C04 | 125.0° | 120.0° |
| C03 | C02 | C01 | H12 | 117.5° | 120.0° |
| C03 | C02 | C04 | H12 | 117.9° | 120.0° |
| C03 | C02 | C04 | C28 | 56.7° | 175.5° |
| C03 | C02 | C04 | N06 | 65.3° | 55.4° |
| C03 | C02 | C01 | H9 | 180.0° | 55.7° |
| C03 | C02 | C01 | H10 | 60.0° | 64.4° |
| C03 | C02 | C01 | H11 | 60.0° | 175.7° |
| C02 | C03 | H13 | H14 | 120.0° | 119.9° |
| C02 | C03 | H13 | H15 | 120.0° | 120.0° |
| C02 | C03 | H14 | H15 | 120.0° | 120.0° |
| C03 | C02 | C04 | H16 | 174.8° | 64.5° |
| C01 | C02 | C04 | H12 | 117.6° | 120.0° |
| C01 | C02 | C04 | C28 | 178.8° | 64.5° |
| C01 | C02 | C04 | N06 | 59.2° | 175.4° |
| C02 | C01 | H9 | H10 | 120.0° | 120.0° |
| C02 | C01 | H9 | H11 | 120.1° | 120.0° |
| C02 | C01 | H10 | H11 | 120.0° | 120.0° |
| C01 | C02 | C03 | H13 | 180.0° | 60.0° |
| C01 | C02 | C03 | H14 | 60.0° | 180.0° |
| C01 | C02 | C03 | H15 | 60.0° | 60.0° |
| C01 | C02 | C04 | H16 | 60.7° | 55.5° |
| C02 | C04 | C28 | O29 | 100.9° | 97.5° |
| C02 | C04 | C28 | N06 | 125.2° | 120.0° |
| C02 | C04 | C28 | H16 | 118.1° | 120.0° |
| C02 | C04 | N06 | H16 | 119.3° | 119.9° |
| C02 | C04 | N06 | C07 | 162.9° | 85.0° |
| C04 | C02 | C01 | H9 | 55.0° | 64.3° |
| C04 | C02 | C01 | H10 | 65.0° | 175.7° |
| C04 | C02 | C01 | H11 | 175.0° | 55.7° |
| C04 | C02 | C03 | H13 | 55.2° | 60.0° |
| C04 | C02 | C03 | H14 | 175.2° | 59.9° |
| C04 | C02 | C03 | H15 | 64.8° | 180.0° |
| C02 | C04 | N06 | H35 | 17.1° | 95.1° |
| O29 | C28 | C04 | N06 | 24.3° | 22.5° |
| O29 | C28 | C04 | H16 | 141.0° | 142.5° |
| O29 | C28 | N30 | H37 | 178.5° | 174.6° |
| C28 | C04 | N06 | H16 | 116.1° | 120.0° |
| C28 | C04 | N06 | C07 | 72.5° | 154.9° |
| C28 | C04 | C02 | H12 | 61.2° | 55.5° |
| C28 | C04 | N06 | H35 | 107.5° | 25.0° |
| C04 | C28 | N30 | H37 | 2.7° | 5.3° |
| C34 | C35 | N36 | H28 | 119.1° | 120.0° |
| C34 | C35 | N36 | H29 | 119.1° | 120.0° |
| C34 | C35 | N36 | C37 | 168.6° | 180.0° |
| C35 | C34 | C33 | H24 | 50.1° | 60.0° |
| C35 | C34 | C33 | H25 | 68.8° | 60.0° |
| C35 | C34 | H26 | H27 | 118.1° | 120.0° |
| C34 | C35 | H28 | H29 | 122.7° | 119.9° |
| C34 | C35 | N36 | H38 | 11.4° | 0.0° |
| C35 | N36 | C37 | N39 | 10.6° | 180.0° |
| C35 | N36 | C37 | H38 | 180.0° | 180.0° |
| C35 | N36 | C37 | N38 | 170.3° | 0.0° |
| N36 | C35 | C34 | H26 | 61.0° | 60.0° |
| N36 | C35 | C34 | H27 | 57.8° | 60.0° |
| N36 | C35 | H28 | H29 | 122.7° | 120.0° |
| C04 | N06 | C07 | H35 | 180.0° | 179.9° |
| C04 | N06 | C07 | O08 | 0.7° | 0.0° |
| C04 | N06 | C07 | C09 | 178.9° | 180.0° |
| N06 | C04 | C02 | H12 | 176.9° | 64.5° |
| N39 | C37 | N36 | N38 | 179.1° | 179.9° |
| N39 | C37 | N36 | H38 | 169.4° | 0.0° |
| N39 | C37 | N38 | H39 | 179.1° | 180.0° |
| N39 | C37 | N38 | H40 | 0.9° | 0.1° |
| C37 | N36 | C35 | H28 | 72.3° | 60.0° |
| C37 | N36 | C35 | H29 | 49.6° | 60.0° |
| N36 | C37 | N38 | H39 | 0.0° | 0.1° |
| N36 | C37 | N38 | H40 | 180.0° | 180.0° |
| N36 | C37 | N39 | H41 | 179.1° | 180.0° |
| N06 | C07 | O08 | C09 | 179.6° | 180.0° |
| N06 | C07 | C09 | C11 | 107.5° | 60.0° |
| N06 | C07 | C09 | N17 | 132.1° | 180.0° |
| C07 | N06 | C04 | H16 | 43.6° | 34.9° |
| N06 | C07 | C09 | H17 | 11.4° | 59.9° |
| N38 | C37 | N36 | H38 | 9.7° | 180.0° |
| C37 | N38 | H39 | H40 | 180.0° | 179.9° |
| N38 | C37 | N39 | H41 | 0.0° | 0.1° |
| O08 | C07 | C09 | C11 | 72.1° | 120.0° |
| O08 | C07 | C09 | N17 | 48.3° | 0.0° |
| O08 | C07 | C09 | H17 | 169.0° | 120.0° |
| O08 | C07 | N06 | H35 | 179.3° | 180.0° |
| C07 | C09 | C11 | N17 | 120.5° | 120.0° |
| C07 | C09 | C11 | H17 | 118.9° | 120.0° |
| C07 | C09 | N17 | H17 | 119.9° | 120.0° |
| C07 | C09 | C11 | C12 | 166.6° | 175.0° |
| C07 | C09 | N17 | C18 | 137.1° | 155.0° |
| C07 | C09 | C11 | H18 | 46.7° | 65.0° |
| C07 | C09 | C11 | H19 | 73.5° | 55.0° |
| C09 | C07 | N06 | H35 | 1.1° | 0.1° |
| C07 | C09 | N17 | H36 | 42.9° | 24.9° |
| C11 | C09 | N17 | H17 | 119.9° | 120.0° |
| C09 | C11 | C12 | H18 | 119.9° | 119.9° |
| C09 | C11 | C12 | H19 | 119.9° | 120.1° |
| C11 | C09 | N17 | C18 | 102.8° | 85.0° |
| C09 | C11 | C12 | C13 | 81.3° | 125.0° |
| C09 | C11 | C12 | N16 | 98.3° | 55.0° |
| C09 | C11 | H18 | H19 | 120.2° | 120.0° |
| C11 | C09 | N17 | H36 | 77.2° | 95.1° |
| N17 | C09 | C11 | C12 | 46.1° | 65.0° |
| C09 | N17 | C18 | H36 | 180.0° | 179.9° |
| C09 | N17 | C18 | O19 | 0.4° | 0.0° |
| C09 | N17 | C18 | C20 | 179.5° | 179.7° |
| N17 | C09 | C11 | H18 | 73.8° | 55.0° |
| N17 | C09 | C11 | H19 | 166.0° | 175.0° |
| C11 | C12 | C13 | N16 | 179.6° | 179.9° |
| C11 | C12 | C13 | S14 | 179.8° | 180.0° |
| C11 | C12 | N16 | C15 | 179.8° | 180.0° |
| C11 | C12 | C13 | H1 | 0.2° | 0.3° |
| C12 | C11 | C09 | H17 | 74.5° | 55.0° |
| C12 | C11 | H18 | H19 | 120.2° | 120.0° |
| N17 | C18 | O19 | C20 | 180.0° | 179.7° |
| N17 | C18 | C20 | C21 | 146.1° | 179.7° |
| N17 | C18 | C20 | H3 | 25.7° | 59.7° |
| N17 | C18 | C20 | H4 | 93.5° | 60.3° |
| C18 | N17 | C09 | H17 | 17.1° | 35.0° |
| C25 | C26 | C27 | H8 | 180.0° | 179.8° |
| C26 | C25 | C24 | H21 | 180.0° | 180.0° |
| C25 | C26 | C27 | C22 | 0.5° | 0.5° |
| C26 | C25 | C24 | C23 | 0.7° | 0.0° |
| C26 | C25 | C24 | H7 | 179.3° | 180.0° |
| C25 | C26 | C27 | H22 | 179.6° | 180.0° |
| C27 | C26 | C25 | C24 | 0.8° | 0.3° |
| C26 | C27 | C22 | H22 | 180.0° | 179.5° |
| C26 | C27 | C22 | C23 | 0.1° | 0.5° |
| C26 | C27 | C22 | C21 | 179.9° | 179.7° |
| C27 | C26 | C25 | H21 | 179.2° | 179.7° |
| C12 | C13 | S14 | H1 | 180.0° | 179.7° |
| C13 | C12 | N16 | C15 | 0.6° | 0.0° |
| C12 | C13 | S14 | C15 | 0.2° | 0.0° |
| C13 | C12 | C11 | H18 | 158.7° | 5.1° |
| C13 | C12 | C11 | H19 | 38.6° | 114.9° |
| N16 | C12 | C13 | S14 | 0.2° | 0.0° |
| C12 | N16 | C15 | S14 | 0.6° | 0.0° |
| N16 | C12 | C13 | H1 | 179.8° | 179.7° |
| C12 | N16 | C15 | H2 | 179.4° | 180.0° |
| N16 | C12 | C11 | H18 | 21.7° | 175.0° |
| N16 | C12 | C11 | H19 | 141.8° | 65.0° |
| C25 | C24 | C23 | H7 | 180.0° | 180.0° |
| C25 | C24 | C23 | C22 | 0.1° | 0.0° |
| C24 | C25 | C26 | H8 | 179.1° | 180.0° |
| C25 | C24 | C23 | H20 | 179.9° | 180.0° |
| C13 | S14 | C15 | N16 | 0.5° | 0.0° |
| C13 | S14 | C15 | H2 | 179.5° | 179.9° |
| C27 | C22 | C23 | C24 | 0.3° | 0.3° |
| C27 | C22 | C23 | C21 | 180.0° | 179.8° |
| C27 | C22 | C21 | C20 | 32.3° | 90.2° |
| C27 | C22 | C21 | H5 | 152.9° | 149.8° |
| C27 | C22 | C21 | H6 | 88.4° | 29.7° |
| C22 | C27 | C26 | H8 | 179.5° | 179.7° |
| C27 | C22 | C23 | H20 | 179.7° | 179.8° |
| O19 | C18 | C20 | C21 | 33.9° | 0.0° |
| O19 | C18 | C20 | H3 | 154.3° | 120.0° |
| O19 | C18 | C20 | H4 | 86.5° | 120.0° |
| O19 | C18 | N17 | H36 | 179.6° | 179.9° |
| C18 | C20 | C21 | C22 | 66.3° | NaN° |
| C18 | C20 | C21 | H3 | 120.4° | 120.1° |
| C18 | C20 | C21 | H4 | 120.4° | 120.1° |
| C18 | C20 | H3 | H4 | 118.7° | 120.1° |
| C18 | C20 | C21 | H5 | 54.4° | 60.0° |
| C18 | C20 | C21 | H6 | 173.1° | 60.0° |
| C20 | C18 | N17 | H36 | 0.5° | 0.2° |
| N16 | C15 | S14 | H2 | 180.0° | 180.0° |
| C24 | C23 | C22 | H20 | 180.0° | 180.0° |
| C24 | C23 | C22 | C21 | 179.8° | 180.0° |
| C23 | C24 | C25 | H21 | 179.3° | 180.0° |
| C23 | C22 | C21 | C20 | 147.7° | 90.0° |
| C23 | C22 | C21 | H5 | 27.0° | 30.0° |
| C23 | C22 | C21 | H6 | 91.7° | 150.1° |
| C22 | C23 | C24 | H7 | 179.9° | 180.0° |
| C23 | C22 | C27 | H22 | 179.9° | 180.0° |
| C22 | C21 | C20 | H5 | 120.7° | 120.0° |
| C22 | C21 | C20 | H6 | 120.6° | 120.0° |
| C22 | C21 | C20 | H3 | 54.1° | 59.9° |
| C22 | C21 | C20 | H4 | 173.3° | 59.9° |
| C22 | C21 | H5 | H6 | 118.0° | 120.1° |
| C21 | C22 | C23 | H20 | 0.2° | 0.0° |
| C21 | C22 | C27 | H22 | 0.1° | 0.2° |
| C21 | C20 | H3 | H4 | 118.8° | 119.9° |
| C20 | C21 | H5 | H6 | 118.0° | 119.9° |
| C15 | S14 | C13 | H1 | 179.8° | 179.7° |
| H3 | C20 | C21 | H5 | 174.8° | 180.0° |
| H3 | C20 | C21 | H6 | 66.5° | 60.1° |
| H4 | C20 | C21 | H5 | 66.0° | 60.1° |
| H4 | C20 | C21 | H6 | 52.7° | 180.0° |
| H7 | C24 | C23 | H20 | 0.2° | 0.0° |
| H7 | C24 | C25 | H21 | 0.7° | 0.0° |
| H8 | C26 | C25 | H21 | 0.8° | 0.1° |
| H8 | C26 | C27 | H22 | 0.4° | 0.2° |
| H9 | C01 | H10 | H11 | 120.0° | 119.9° |
| H9 | C01 | C02 | H12 | 62.5° | 175.7° |
| H10 | C01 | C02 | H12 | 177.5° | 55.7° |
| H11 | C01 | C02 | H12 | 57.5° | 64.3° |
| H12 | C02 | C03 | H13 | 62.5° | 179.9° |
| H12 | C02 | C03 | H14 | 57.5° | 60.0° |
| H12 | C02 | C03 | H15 | 177.5° | 60.1° |
| H12 | C02 | C04 | H16 | 56.9° | 175.5° |
| H13 | C03 | H14 | H15 | 120.0° | 120.0° |
| H16 | C04 | N06 | H35 | 136.4° | 145.0° |
| H17 | C09 | C11 | H18 | 165.6° | 175.0° |
| H17 | C09 | C11 | H19 | 45.4° | 65.0° |
| H17 | C09 | N17 | H36 | 162.9° | 145.0° |
| H23 | C31 | C33 | H24 | 169.0° | 174.9° |
| H23 | C31 | C33 | H25 | 72.1° | 65.0° |
| H23 | C31 | C40 | H30 | 179.5° | 180.0° |
| H23 | C31 | N30 | H37 | 173.7° | 145.0° |
| H24 | C33 | C34 | H26 | 170.7° | 180.0° |
| H24 | C33 | C34 | H27 | 70.5° | 60.0° |
| H25 | C33 | C34 | H26 | 51.8° | 60.0° |
| H25 | C33 | C34 | H27 | 170.6° | 180.0° |
| H26 | C34 | C35 | H28 | 179.9° | 180.0° |
| H26 | C34 | C35 | H29 | 58.1° | 60.0° |
| H27 | C34 | C35 | H28 | 61.3° | 60.0° |
| H27 | C34 | C35 | H29 | 176.9° | 180.0° |
| H28 | C35 | N36 | H38 | 107.7° | 120.0° |
| H29 | C35 | N36 | H38 | 130.5° | 120.0° |
| H30 | C40 | O41 | H42 | 62.3° | 180.0° |
| H31 | C45 | C46 | H32 | 3.2° | 0.1° |
| H32 | C46 | C47 | H33 | 3.4° | 0.1° |
| H33 | C47 | C48 | H34 | 2.1° | 0.0° |
