PRD_001001
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.34Å | 1.37Å | Aromatic |
| C1 | N5 | sing | 1.32Å | 1.28Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | S3 | sing | 1.76Å | 1.79Å | Aromatic |
| C2 | C6 | sing | 1.51Å | 1.44Å | |
| S3 | C4 | sing | 1.71Å | 1.78Å | Aromatic |
| C4 | N5 | doub | 1.29Å | 1.29Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | O7 | sing | 1.45Å | 1.42Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62A | sing | 1.09Å | 1.10Å | |
| O7 | C10 | sing | 1.35Å | 1.40Å | |
| C10 | N11 | sing | 1.35Å | 1.35Å | |
| C10 | O24 | doub | 1.22Å | 1.24Å | |
| N11 | C12 | sing | 1.47Å | 1.48Å | |
| N11 | H11 | sing | 0.97Å | 1.00Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C12 | C26 | sing | 1.53Å | 1.53Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | C14 | sing | 1.53Å | 1.51Å | |
| C13 | O41 | sing | 1.43Å | 1.42Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | C15 | sing | 1.53Å | 1.56Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C15 | C44 | sing | 1.53Å | 1.50Å | |
| C15 | N58 | sing | 1.47Å | 1.45Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | C19 | sing | 1.51Å | 1.54Å | |
| C18 | N58 | sing | 1.35Å | 1.34Å | |
| C18 | O61 | doub | 1.21Å | 1.25Å | |
| C19 | N20 | sing | 1.46Å | 1.46Å | |
| C19 | C62 | sing | 1.53Å | 1.56Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| N20 | C21 | sing | 1.35Å | 1.34Å | |
| N20 | H20 | sing | 0.97Å | 1.00Å | |
| C21 | N74 | sing | 1.35Å | 1.35Å | |
| C21 | O76 | doub | 1.22Å | 1.25Å | |
| C26 | C28 | sing | 1.51Å | 1.45Å | |
| C26 | H261 | sing | 1.09Å | 1.10Å | |
| C26 | H262 | sing | 1.09Å | 1.10Å | |
| C28 | C31 | doub | 1.38Å | 1.40Å | Aromatic |
| C28 | C35 | sing | 1.38Å | 1.41Å | Aromatic |
| C31 | C32 | sing | 1.38Å | 1.40Å | Aromatic |
| C31 | H31 | sing | 1.08Å | 1.08Å | |
| C32 | C33 | doub | 1.38Å | 1.41Å | Aromatic |
| C32 | H32 | sing | 1.08Å | 1.08Å | |
| C33 | C34 | sing | 1.38Å | 1.41Å | Aromatic |
| C33 | H33 | sing | 1.08Å | 1.08Å | |
| C34 | C35 | doub | 1.38Å | 1.40Å | Aromatic |
| C34 | H34 | sing | 1.08Å | 1.08Å | |
| C35 | H35 | sing | 1.08Å | 1.08Å | |
| O41 | HO4 | sing | 0.97Å | 0.95Å | |
| C44 | C45 | sing | 1.51Å | 1.45Å | |
| C44 | H441 | sing | 1.09Å | 1.10Å | |
| C44 | H442 | sing | 1.09Å | 1.10Å | |
| C45 | C48 | doub | 1.38Å | 1.40Å | Aromatic |
| C45 | C52 | sing | 1.38Å | 1.40Å | Aromatic |
| C48 | C49 | sing | 1.38Å | 1.41Å | Aromatic |
| C48 | H48 | sing | 1.08Å | 1.08Å | |
| C49 | C50 | doub | 1.38Å | 1.40Å | Aromatic |
| C49 | H49 | sing | 1.08Å | 1.08Å | |
| C50 | C51 | sing | 1.38Å | 1.39Å | Aromatic |
| C50 | H50 | sing | 1.08Å | 1.08Å | |
| C51 | C52 | doub | 1.38Å | 1.40Å | Aromatic |
| C51 | H51 | sing | 1.08Å | 1.08Å | |
| C52 | H52 | sing | 1.08Å | 1.08Å | |
| N58 | H58 | sing | 0.97Å | 1.00Å | |
| C62 | C64 | sing | 1.53Å | 1.55Å | |
| C62 | C68 | sing | 1.53Å | 1.55Å | |
| C62 | H62 | sing | 1.09Å | 1.10Å | |
| C64 | H641 | sing | 1.09Å | 1.10Å | |
| C64 | H642 | sing | 1.09Å | 1.10Å | |
| C64 | H643 | sing | 1.09Å | 1.10Å | |
| C68 | H681 | sing | 1.09Å | 1.10Å | |
| C68 | H682 | sing | 1.09Å | 1.10Å | |
| C68 | H683 | sing | 1.09Å | 1.10Å | |
| N74 | C75 | sing | 1.46Å | 1.46Å | |
| N74 | C95 | sing | 1.47Å | 1.33Å | |
| C75 | C77 | sing | 1.51Å | 1.47Å | |
| C75 | H751 | sing | 1.09Å | 1.10Å | |
| C75 | H752 | sing | 1.09Å | 1.10Å | |
| C77 | C80 | doub | 1.34Å | 1.37Å | Aromatic |
| C77 | N83 | sing | 1.32Å | 1.30Å | Aromatic |
| C80 | S81 | sing | 1.76Å | 1.78Å | Aromatic |
| C80 | H80 | sing | 1.08Å | 1.08Å | |
| S81 | C82 | sing | 1.71Å | 1.77Å | Aromatic |
| C82 | N83 | doub | 1.29Å | 1.30Å | Aromatic |
| C82 | C85 | sing | 1.51Å | 1.39Å | |
| C85 | C86 | sing | 1.53Å | 1.52Å | |
| C85 | C90 | sing | 1.53Å | 1.47Å | |
| C85 | H85 | sing | 1.09Å | 1.10Å | |
| C86 | H861 | sing | 1.09Å | 1.10Å | |
| C86 | H862 | sing | 1.09Å | 1.10Å | |
| C86 | H863 | sing | 1.09Å | 1.10Å | |
| C90 | H901 | sing | 1.09Å | 1.10Å | |
| C90 | H902 | sing | 1.09Å | 1.10Å | |
| C90 | H903 | sing | 1.09Å | 1.10Å | |
| C95 | H951 | sing | 1.09Å | 1.10Å | |
| C95 | H952 | sing | 1.09Å | 1.10Å | |
| C95 | H953 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | N5 | 114.7° | 114.5° |
| C2 | C1 | H1 | 122.6° | 122.8° |
| C1 | C2 | S3 | 115.3° | 107.9° |
| C1 | C2 | C6 | 138.8° | 126.0° |
| N5 | C1 | H1 | 122.6° | 122.8° |
| C1 | N5 | C4 | 108.0° | 117.2° |
| S3 | C2 | C6 | 105.9° | 126.0° |
| C2 | S3 | C4 | 78.4° | 90.3° |
| C2 | C6 | O7 | 110.0° | 109.5° |
| C2 | C6 | H61 | 109.3° | 109.5° |
| C2 | C6 | H62A | 109.3° | 109.5° |
| S3 | C4 | N5 | 123.2° | 110.2° |
| S3 | C4 | H4 | 118.4° | 124.9° |
| N5 | C4 | H4 | 118.4° | 124.9° |
| O7 | C6 | H61 | 109.3° | 109.5° |
| O7 | C6 | H62A | 109.3° | 109.5° |
| C6 | O7 | C10 | 124.7° | 117.0° |
| H61 | C6 | H62A | 109.7° | 109.5° |
| O7 | C10 | N11 | 111.6° | 120.0° |
| O7 | C10 | O24 | 122.9° | 120.0° |
| N11 | C10 | O24 | 125.5° | 120.1° |
| C10 | N11 | C12 | 123.9° | 120.0° |
| C10 | N11 | H11 | 118.0° | 120.0° |
| C12 | N11 | H11 | 118.1° | 120.0° |
| N11 | C12 | C13 | 115.6° | 109.5° |
| N11 | C12 | C26 | 117.9° | 109.4° |
| N11 | C12 | H12 | 99.2° | 109.5° |
| C13 | C12 | C26 | 113.7° | 109.5° |
| C13 | C12 | H12 | 105.2° | 109.5° |
| C12 | C13 | C14 | 113.3° | 109.4° |
| C12 | C13 | O41 | 104.0° | 109.5° |
| C12 | C13 | H13 | 110.5° | 109.5° |
| C26 | C12 | H12 | 101.9° | 109.5° |
| C12 | C26 | C28 | 120.5° | 109.5° |
| C12 | C26 | H261 | 105.9° | 109.5° |
| C12 | C26 | H262 | 105.9° | 109.4° |
| C14 | C13 | O41 | 109.3° | 109.5° |
| C14 | C13 | H13 | 105.4° | 109.5° |
| C13 | C14 | C15 | 119.9° | 109.5° |
| C13 | C14 | H141 | 106.1° | 109.5° |
| C13 | C14 | H142 | 106.1° | 109.5° |
| O41 | C13 | H13 | 114.5° | 109.4° |
| C13 | O41 | HO4 | 109.5° | 114.0° |
| C15 | C14 | H141 | 106.1° | 109.4° |
| C15 | C14 | H142 | 106.1° | 109.4° |
| C14 | C15 | C44 | 106.7° | 109.5° |
| C14 | C15 | N58 | 114.0° | 109.4° |
| C14 | C15 | H15 | 108.5° | 109.5° |
| H141 | C14 | H142 | 112.6° | 109.5° |
| C44 | C15 | N58 | 110.0° | 109.5° |
| C44 | C15 | H15 | 112.6° | 109.5° |
| C15 | C44 | C45 | 107.2° | 109.5° |
| C15 | C44 | H441 | 110.2° | 109.5° |
| C15 | C44 | H442 | 110.3° | 109.5° |
| N58 | C15 | H15 | 105.1° | 109.4° |
| C15 | N58 | C18 | 124.1° | 120.0° |
| C15 | N58 | H58 | 117.9° | 120.0° |
| C19 | C18 | N58 | 113.5° | 120.0° |
| C19 | C18 | O61 | 123.5° | 120.0° |
| C18 | C19 | N20 | 111.3° | 109.5° |
| C18 | C19 | C62 | 116.9° | 109.5° |
| C18 | C19 | H19 | 102.5° | 109.5° |
| N58 | C18 | O61 | 122.8° | 120.0° |
| C18 | N58 | H58 | 118.0° | 120.0° |
| N20 | C19 | C62 | 108.8° | 109.5° |
| N20 | C19 | H19 | 111.7° | 109.5° |
| C19 | N20 | C21 | 119.6° | 120.0° |
| C19 | N20 | H20 | 120.2° | 120.0° |
| C62 | C19 | H19 | 105.4° | 109.4° |
| C19 | C62 | C64 | 116.7° | 109.5° |
| C19 | C62 | C68 | 112.4° | 109.5° |
| C19 | C62 | H62 | 102.8° | 109.5° |
| C21 | N20 | H20 | 120.2° | 120.0° |
| N20 | C21 | N74 | 113.9° | 120.0° |
| N20 | C21 | O76 | 121.0° | 120.0° |
| N74 | C21 | O76 | 124.5° | 120.0° |
| C21 | N74 | C75 | 119.9° | 120.0° |
| C21 | N74 | C95 | 128.8° | 120.0° |
| C28 | C26 | H261 | 105.9° | 109.5° |
| C28 | C26 | H262 | 106.0° | 109.5° |
| C26 | C28 | C31 | 109.1° | 119.9° |
| C26 | C28 | C35 | 129.6° | 120.0° |
| H261 | C26 | H262 | 112.8° | 109.5° |
| C31 | C28 | C35 | 121.1° | 120.0° |
| C28 | C31 | C32 | 118.1° | 120.0° |
| C28 | C31 | H31 | 121.0° | 120.0° |
| C28 | C35 | C34 | 119.9° | 120.0° |
| C28 | C35 | H35 | 120.1° | 120.0° |
| C32 | C31 | H31 | 120.9° | 120.0° |
| C31 | C32 | C33 | 122.0° | 120.0° |
| C31 | C32 | H32 | 119.0° | 120.0° |
| C33 | C32 | H32 | 119.0° | 120.0° |
| C32 | C33 | C34 | 119.0° | 120.0° |
| C32 | C33 | H33 | 120.5° | 120.0° |
| C34 | C33 | H33 | 120.5° | 120.0° |
| C33 | C34 | C35 | 119.9° | 120.0° |
| C33 | C34 | H34 | 120.0° | 120.0° |
| C35 | C34 | H34 | 120.0° | 120.0° |
| C34 | C35 | H35 | 120.0° | 120.0° |
| C45 | C44 | H441 | 110.2° | 109.4° |
| C45 | C44 | H442 | 110.2° | 109.5° |
| C44 | C45 | C48 | 117.1° | 120.0° |
| C44 | C45 | C52 | 122.8° | 120.0° |
| H441 | C44 | H442 | 108.6° | 109.5° |
| C48 | C45 | C52 | 120.1° | 120.0° |
| C45 | C48 | C49 | 120.7° | 120.0° |
| C45 | C48 | H48 | 119.6° | 120.0° |
| C45 | C52 | C51 | 119.1° | 120.0° |
| C45 | C52 | H52 | 120.4° | 120.0° |
| C49 | C48 | H48 | 119.7° | 120.1° |
| C48 | C49 | C50 | 118.4° | 120.1° |
| C48 | C49 | H49 | 120.8° | 120.0° |
| C50 | C49 | H49 | 120.8° | 120.0° |
| C49 | C50 | C51 | 120.9° | 120.0° |
| C49 | C50 | H50 | 119.6° | 120.0° |
| C51 | C50 | H50 | 119.6° | 120.0° |
| C50 | C51 | C52 | 120.8° | 120.0° |
| C50 | C51 | H51 | 119.6° | 120.0° |
| C52 | C51 | H51 | 119.6° | 120.0° |
| C51 | C52 | H52 | 120.4° | 120.0° |
| C64 | C62 | C68 | 112.2° | 109.5° |
| C64 | C62 | H62 | 103.0° | 109.4° |
| C62 | C64 | H641 | 109.5° | 109.5° |
| C62 | C64 | H642 | 109.5° | 109.5° |
| C62 | C64 | H643 | 109.4° | 109.5° |
| C68 | C62 | H62 | 108.4° | 109.4° |
| C62 | C68 | H681 | 109.5° | 109.5° |
| C62 | C68 | H682 | 109.5° | 109.4° |
| C62 | C68 | H683 | 109.4° | 109.5° |
| H641 | C64 | H642 | 109.4° | 109.4° |
| H641 | C64 | H643 | 109.5° | 109.5° |
| H642 | C64 | H643 | 109.5° | 109.5° |
| H681 | C68 | H682 | 109.4° | 109.5° |
| H681 | C68 | H683 | 109.5° | 109.5° |
| H682 | C68 | H683 | 109.5° | 109.5° |
| C75 | N74 | C95 | 111.3° | 120.0° |
| N74 | C75 | C77 | 116.7° | 109.5° |
| N74 | C75 | H751 | 107.1° | 109.5° |
| N74 | C75 | H752 | 107.1° | 109.5° |
| N74 | C95 | H951 | 109.5° | 109.5° |
| N74 | C95 | H952 | 109.5° | 109.5° |
| N74 | C95 | H953 | 109.4° | 109.4° |
| C77 | C75 | H751 | 107.1° | 109.4° |
| C77 | C75 | H752 | 107.1° | 109.5° |
| C75 | C77 | C80 | 117.4° | 122.7° |
| C75 | C77 | N83 | 123.9° | 122.7° |
| H751 | C75 | H752 | 111.8° | 109.4° |
| C80 | C77 | N83 | 118.7° | 114.5° |
| C77 | C80 | S81 | 105.8° | 107.9° |
| C77 | C80 | H80 | 127.1° | 126.1° |
| C77 | N83 | C82 | 114.0° | 117.1° |
| S81 | C80 | H80 | 127.1° | 126.1° |
| C80 | S81 | C82 | 89.2° | 90.3° |
| S81 | C82 | N83 | 111.3° | 110.2° |
| S81 | C82 | C85 | 107.8° | 124.9° |
| N83 | C82 | C85 | 140.9° | 124.9° |
| C82 | C85 | C86 | 129.7° | 109.5° |
| C82 | C85 | C90 | 108.2° | 109.5° |
| C82 | C85 | H85 | 93.6° | 109.5° |
| C86 | C85 | C90 | 103.7° | 109.4° |
| C86 | C85 | H85 | 99.1° | 109.4° |
| C85 | C86 | H861 | 109.5° | 109.5° |
| C85 | C86 | H862 | 109.4° | 109.5° |
| C85 | C86 | H863 | 109.5° | 109.5° |
| C90 | C85 | H85 | 124.9° | 109.5° |
| C85 | C90 | H901 | 109.5° | 109.4° |
| C85 | C90 | H902 | 109.5° | 109.5° |
| C85 | C90 | H903 | 109.4° | 109.5° |
| H861 | C86 | H862 | 109.5° | 109.5° |
| H861 | C86 | H863 | 109.5° | 109.4° |
| H862 | C86 | H863 | 109.5° | 109.4° |
| H901 | C90 | H902 | 109.4° | 109.4° |
| H901 | C90 | H903 | 109.5° | 109.5° |
| H902 | C90 | H903 | 109.5° | 109.4° |
| H951 | C95 | H952 | 109.4° | 109.5° |
| H951 | C95 | H953 | 109.5° | 109.4° |
| H952 | C95 | H953 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | N5 | H1 | 180.0° | 179.7° |
| C1 | C2 | S3 | C6 | 178.2° | 180.0° |
| C1 | C2 | S3 | C4 | 5.5° | 0.0° |
| C2 | C1 | N5 | C4 | 3.9° | 0.0° |
| C1 | C2 | C6 | O7 | 87.0° | 90.0° |
| C1 | C2 | C6 | H61 | 33.0° | 150.0° |
| C1 | C2 | C6 | H62A | 153.0° | 30.0° |
| N5 | C1 | C2 | S3 | 7.1° | 0.0° |
| N5 | C1 | C2 | C6 | 175.5° | 180.0° |
| C1 | N5 | C4 | S3 | 0.8° | 0.0° |
| C1 | N5 | C4 | H4 | 179.2° | 180.0° |
| H1 | C1 | C2 | S3 | 172.9° | 179.7° |
| H1 | C1 | C2 | C6 | 4.5° | 0.3° |
| H1 | C1 | N5 | C4 | 176.1° | 179.7° |
| C2 | S3 | C4 | N5 | 3.8° | 0.0° |
| C2 | S3 | C4 | H4 | 176.3° | 180.0° |
| S3 | C2 | C6 | O7 | 95.4° | 90.0° |
| S3 | C2 | C6 | H61 | 144.6° | 30.0° |
| S3 | C2 | C6 | H62A | 24.6° | 150.0° |
| C6 | C2 | S3 | C4 | 176.2° | 180.0° |
| C2 | C6 | O7 | H61 | 120.0° | 120.0° |
| C2 | C6 | O7 | H62A | 120.0° | 120.0° |
| C2 | C6 | H61 | H62A | 119.8° | 120.0° |
| C2 | C6 | O7 | C10 | 178.4° | 180.0° |
| S3 | C4 | N5 | H4 | 180.0° | 180.0° |
| O7 | C6 | H61 | H62A | 119.8° | 120.0° |
| C6 | O7 | C10 | N11 | 174.0° | 180.0° |
| C6 | O7 | C10 | O24 | 6.9° | 0.0° |
| H61 | C6 | O7 | C10 | 58.4° | 60.0° |
| H62A | C6 | O7 | C10 | 61.6° | 60.0° |
| O7 | C10 | N11 | O24 | 179.1° | 180.0° |
| O7 | C10 | N11 | C12 | 176.7° | 180.0° |
| O7 | C10 | N11 | H11 | 3.3° | 0.1° |
| C10 | N11 | C12 | H11 | 180.0° | 179.9° |
| C10 | N11 | C12 | C13 | 118.6° | 155.0° |
| C10 | N11 | C12 | C26 | 102.0° | 85.0° |
| C10 | N11 | C12 | H12 | 6.8° | 34.9° |
| O24 | C10 | N11 | C12 | 4.2° | 0.0° |
| O24 | C10 | N11 | H11 | 175.8° | 180.0° |
| N11 | C12 | C13 | C26 | 141.0° | 119.9° |
| N11 | C12 | C13 | H12 | 108.3° | 120.1° |
| N11 | C12 | C26 | H12 | 107.2° | 120.0° |
| N11 | C12 | C13 | C14 | 59.4° | 60.0° |
| N11 | C12 | C13 | O41 | 59.2° | 60.0° |
| N11 | C12 | C13 | H13 | 177.4° | 180.0° |
| N11 | C12 | C26 | C28 | 31.1° | 65.0° |
| N11 | C12 | C26 | H261 | 88.9° | 55.0° |
| N11 | C12 | C26 | H262 | 151.1° | 175.0° |
| H11 | N11 | C12 | C13 | 61.4° | 24.9° |
| H11 | N11 | C12 | C26 | 78.0° | 95.0° |
| H11 | N11 | C12 | H12 | 173.3° | 145.0° |
| C13 | C12 | C26 | H12 | 112.7° | 120.0° |
| C12 | C13 | C14 | O41 | 115.5° | 120.0° |
| C12 | C13 | C14 | H13 | 121.0° | 120.0° |
| C12 | C13 | O41 | H13 | 120.8° | 120.0° |
| C12 | C13 | C14 | C15 | 80.5° | 171.9° |
| C12 | C13 | C14 | H141 | 159.5° | 68.1° |
| C12 | C13 | C14 | H142 | 39.5° | 51.9° |
| C13 | C12 | C26 | C28 | 171.2° | 175.0° |
| C13 | C12 | C26 | H261 | 51.2° | 65.0° |
| C13 | C12 | C26 | H262 | 68.8° | 55.0° |
| C12 | C13 | O41 | HO4 | 180.0° | 62.5° |
| C26 | C12 | C13 | C14 | 159.6° | 180.0° |
| C26 | C12 | C13 | O41 | 81.8° | 60.0° |
| C26 | C12 | C13 | H13 | 41.5° | 60.0° |
| C12 | C26 | C28 | H261 | 120.0° | 120.0° |
| C12 | C26 | C28 | H262 | 120.0° | 119.9° |
| C12 | C26 | H261 | H262 | 115.4° | 120.0° |
| C12 | C26 | C28 | C31 | 98.2° | 90.0° |
| C12 | C26 | C28 | C35 | 75.6° | 90.2° |
| H12 | C12 | C13 | C14 | 48.9° | 60.0° |
| H12 | C12 | C13 | O41 | 167.5° | 180.0° |
| H12 | C12 | C13 | H13 | 69.2° | 60.0° |
| H12 | C12 | C26 | C28 | 76.1° | 55.0° |
| H12 | C12 | C26 | H261 | 163.9° | 175.0° |
| H12 | C12 | C26 | H262 | 43.9° | 65.0° |
| C14 | C13 | O41 | H13 | 117.9° | 120.0° |
| C13 | C14 | C15 | H141 | 120.0° | 120.1° |
| C13 | C14 | C15 | H142 | 120.0° | 120.0° |
| C13 | C14 | H141 | H142 | 115.7° | 120.1° |
| C13 | C14 | C15 | C44 | 167.0° | 172.3° |
| C13 | C14 | C15 | N58 | 45.3° | 67.7° |
| C13 | C14 | C15 | H15 | 71.4° | 52.3° |
| C14 | C13 | O41 | HO4 | 58.7° | 57.5° |
| O41 | C13 | C14 | C15 | 163.9° | 68.1° |
| O41 | C13 | C14 | H141 | 43.9° | 51.9° |
| O41 | C13 | C14 | H142 | 76.0° | 171.9° |
| H13 | C13 | C14 | C15 | 40.4° | 51.9° |
| H13 | C13 | C14 | H141 | 79.6° | 171.9° |
| H13 | C13 | C14 | H142 | 160.5° | 68.1° |
| H13 | C13 | O41 | HO4 | 59.2° | 177.5° |
| C15 | C14 | H141 | H142 | 115.7° | 119.9° |
| C14 | C15 | C44 | N58 | 124.2° | 120.0° |
| C14 | C15 | C44 | H15 | 118.9° | 120.1° |
| C14 | C15 | N58 | H15 | 118.6° | 120.0° |
| C14 | C15 | N58 | C18 | 110.0° | 139.7° |
| C14 | C15 | C44 | C45 | 163.0° | 175.0° |
| C14 | C15 | C44 | H441 | 77.0° | 65.0° |
| C14 | C15 | C44 | H442 | 43.0° | 55.0° |
| C14 | C15 | N58 | H58 | 70.0° | 40.2° |
| H141 | C14 | C15 | C44 | 47.0° | 67.6° |
| H141 | C14 | C15 | N58 | 74.7° | 52.4° |
| H141 | C14 | C15 | H15 | 168.6° | 172.3° |
| H142 | C14 | C15 | C44 | 73.0° | 52.3° |
| H142 | C14 | C15 | N58 | 165.3° | 172.3° |
| H142 | C14 | C15 | H15 | 48.6° | 67.7° |
| C44 | C15 | N58 | H15 | 121.5° | 120.0° |
| C44 | C15 | N58 | C18 | 130.1° | 100.3° |
| C15 | C44 | C45 | H441 | 120.0° | 120.0° |
| C15 | C44 | C45 | H442 | 120.0° | 120.1° |
| C15 | C44 | H441 | H442 | 120.9° | 120.0° |
| C15 | C44 | C45 | C48 | 100.8° | 90.0° |
| C15 | C44 | C45 | C52 | 82.1° | 90.2° |
| C44 | C15 | N58 | H58 | 49.9° | 79.8° |
| C15 | N58 | C18 | C19 | 178.9° | 174.0° |
| C15 | N58 | C18 | H58 | 180.0° | 180.0° |
| C15 | N58 | C18 | O61 | 3.3° | 5.9° |
| N58 | C15 | C44 | C45 | 72.8° | 65.0° |
| N58 | C15 | C44 | H441 | 47.2° | 54.9° |
| N58 | C15 | C44 | H442 | 167.2° | 175.0° |
| H15 | C15 | N58 | C18 | 8.7° | 19.7° |
| H15 | C15 | C44 | C45 | 44.1° | 55.0° |
| H15 | C15 | C44 | H441 | 164.1° | 174.9° |
| H15 | C15 | C44 | H442 | 75.9° | 65.1° |
| H15 | C15 | N58 | H58 | 171.4° | 160.2° |
| C19 | C18 | N58 | O61 | 175.6° | 180.0° |
| C18 | C19 | N20 | C62 | 130.2° | 120.0° |
| C18 | C19 | N20 | H19 | 113.9° | 120.0° |
| C18 | C19 | C62 | H19 | 113.0° | 120.0° |
| C18 | C19 | N20 | C21 | 95.2° | 155.0° |
| C18 | C19 | N20 | H20 | 84.8° | 25.1° |
| C19 | C18 | N58 | H58 | 1.2° | 6.0° |
| C18 | C19 | C62 | C64 | 47.3° | 52.6° |
| C18 | C19 | C62 | C68 | 179.0° | 67.4° |
| C18 | C19 | C62 | H62 | 64.7° | 172.6° |
| N58 | C18 | C19 | N20 | 82.2° | 165.7° |
| N58 | C18 | C19 | C62 | 152.0° | 74.3° |
| N58 | C18 | C19 | H19 | 37.4° | 45.7° |
| O61 | C18 | C19 | N20 | 93.4° | 14.3° |
| O61 | C18 | C19 | C62 | 32.4° | 105.8° |
| O61 | C18 | C19 | H19 | 147.1° | 134.3° |
| O61 | C18 | N58 | H58 | 176.8° | 174.0° |
| N20 | C19 | C62 | H19 | 119.9° | 120.0° |
| C19 | N20 | C21 | H20 | 180.0° | 179.9° |
| C19 | N20 | C21 | N74 | 168.4° | 180.0° |
| C19 | N20 | C21 | O76 | 20.7° | 0.0° |
| N20 | C19 | C62 | C64 | 174.3° | 67.5° |
| N20 | C19 | C62 | C68 | 53.9° | 172.5° |
| N20 | C19 | C62 | H62 | 62.4° | 52.5° |
| C62 | C19 | N20 | C21 | 134.6° | 84.9° |
| C62 | C19 | N20 | H20 | 45.4° | 95.0° |
| C19 | C62 | C64 | C68 | 131.8° | 120.0° |
| C19 | C62 | C64 | H62 | 111.8° | 120.1° |
| C19 | C62 | C68 | H62 | 113.0° | 120.0° |
| C19 | C62 | C64 | H641 | 180.0° | 60.0° |
| C19 | C62 | C64 | H642 | 60.0° | 180.0° |
| C19 | C62 | C64 | H643 | 60.0° | 60.0° |
| C19 | C62 | C68 | H681 | 180.0° | 177.2° |
| C19 | C62 | C68 | H682 | 60.0° | 57.2° |
| C19 | C62 | C68 | H683 | 60.0° | 62.8° |
| H19 | C19 | N20 | C21 | 18.7° | 35.0° |
| H19 | C19 | N20 | H20 | 161.3° | 145.1° |
| H19 | C19 | C62 | C64 | 65.7° | 172.6° |
| H19 | C19 | C62 | C68 | 66.0° | 52.6° |
| H19 | C19 | C62 | H62 | 177.7° | 67.4° |
| N20 | C21 | N74 | O76 | 170.6° | 179.9° |
| N20 | C21 | N74 | C75 | 173.4° | 180.0° |
| N20 | C21 | N74 | C95 | 6.5° | 0.1° |
| H20 | N20 | C21 | N74 | 11.6° | 0.1° |
| H20 | N20 | C21 | O76 | 159.3° | 180.0° |
| C21 | N74 | C75 | C95 | 179.9° | 179.9° |
| C21 | N74 | C75 | C77 | 105.4° | 90.1° |
| C21 | N74 | C75 | H751 | 134.6° | 150.0° |
| C21 | N74 | C75 | H752 | 14.5° | 30.0° |
| C21 | N74 | C95 | H951 | 180.0° | 89.9° |
| C21 | N74 | C95 | H952 | 60.0° | 150.0° |
| C21 | N74 | C95 | H953 | 60.0° | 30.0° |
| O76 | C21 | N74 | C75 | 2.8° | 0.0° |
| O76 | C21 | N74 | C95 | 177.1° | 180.0° |
| C28 | C26 | H261 | H262 | 115.5° | 120.0° |
| C26 | C28 | C31 | C35 | 174.3° | 179.7° |
| C26 | C28 | C31 | C32 | 173.2° | 180.0° |
| C26 | C28 | C31 | H31 | 6.7° | 0.0° |
| C26 | C28 | C35 | C34 | 171.8° | 179.8° |
| C26 | C28 | C35 | H35 | 8.2° | 0.0° |
| H261 | C26 | C28 | C31 | 141.8° | 30.0° |
| H261 | C26 | C28 | C35 | 44.4° | 149.7° |
| H262 | C26 | C28 | C31 | 21.8° | 150.0° |
| H262 | C26 | C28 | C35 | 164.5° | 29.7° |
| C28 | C31 | C32 | H31 | 180.0° | 179.9° |
| C28 | C31 | C32 | C33 | 0.2° | 0.1° |
| C28 | C31 | C32 | H32 | 179.8° | 179.9° |
| C31 | C28 | C35 | C34 | 1.2° | 0.5° |
| C31 | C28 | C35 | H35 | 178.7° | 179.7° |
| C35 | C28 | C31 | C32 | 1.1° | 0.3° |
| C35 | C28 | C31 | H31 | 178.9° | 179.8° |
| C28 | C35 | C34 | C33 | 0.1° | 0.5° |
| C28 | C35 | C34 | H35 | 180.0° | 179.8° |
| C28 | C35 | C34 | H34 | 179.9° | 179.7° |
| C31 | C32 | C33 | H32 | 180.0° | 180.0° |
| C31 | C32 | C33 | C34 | 1.3° | 0.0° |
| C31 | C32 | C33 | H33 | 178.6° | 179.9° |
| H31 | C31 | C32 | C33 | 179.8° | 180.0° |
| H31 | C31 | C32 | H32 | 0.2° | 0.0° |
| C32 | C33 | C34 | H33 | 180.0° | 179.9° |
| C32 | C33 | C34 | C35 | 1.2° | 0.2° |
| C32 | C33 | C34 | H34 | 178.8° | 179.9° |
| H32 | C32 | C33 | C34 | 178.7° | 180.0° |
| H32 | C32 | C33 | H33 | 1.4° | 0.1° |
| C33 | C34 | C35 | H34 | 180.0° | 179.8° |
| C33 | C34 | C35 | H35 | 179.9° | 179.7° |
| H33 | C33 | C34 | C35 | 178.8° | 179.9° |
| H33 | C33 | C34 | H34 | 1.2° | 0.0° |
| H34 | C34 | C35 | H35 | 0.1° | 0.1° |
| C45 | C44 | H441 | H442 | 120.9° | 119.9° |
| C44 | C45 | C48 | C52 | 177.1° | 179.8° |
| C44 | C45 | C48 | C49 | 177.8° | 180.0° |
| C44 | C45 | C48 | H48 | 2.1° | 0.0° |
| C44 | C45 | C52 | C51 | 177.1° | 179.8° |
| C44 | C45 | C52 | H52 | 2.9° | 0.1° |
| H441 | C44 | C45 | C48 | 19.2° | 30.0° |
| H441 | C44 | C45 | C52 | 157.9° | 149.8° |
| H442 | C44 | C45 | C48 | 139.1° | 150.0° |
| H442 | C44 | C45 | C52 | 37.9° | 29.8° |
| C45 | C48 | C49 | H48 | 180.0° | 180.0° |
| C45 | C48 | C49 | C50 | 1.0° | 0.0° |
| C45 | C48 | C49 | H49 | 179.0° | 180.0° |
| C48 | C45 | C52 | C51 | 0.1° | 0.4° |
| C48 | C45 | C52 | H52 | 179.9° | 179.7° |
| C52 | C45 | C48 | C49 | 0.7° | 0.2° |
| C52 | C45 | C48 | H48 | 179.3° | 179.8° |
| C45 | C52 | C51 | C50 | 0.2° | 0.4° |
| C45 | C52 | C51 | H52 | 180.0° | 179.9° |
| C45 | C52 | C51 | H51 | 179.9° | 179.7° |
| C48 | C49 | C50 | H49 | 180.0° | 180.0° |
| C48 | C49 | C50 | C51 | 0.7° | 0.0° |
| C48 | C49 | C50 | H50 | 179.3° | 180.0° |
| H48 | C48 | C49 | C50 | 179.0° | 180.0° |
| H48 | C48 | C49 | H49 | 1.0° | 0.0° |
| C49 | C50 | C51 | H50 | 180.0° | 180.0° |
| C49 | C50 | C51 | C52 | 0.1° | 0.2° |
| C49 | C50 | C51 | H51 | 179.9° | 179.9° |
| H49 | C49 | C50 | C51 | 179.3° | 180.0° |
| H49 | C49 | C50 | H50 | 0.7° | 0.0° |
| C50 | C51 | C52 | H51 | 180.0° | 179.9° |
| C50 | C51 | C52 | H52 | 179.8° | 179.7° |
| H50 | C50 | C51 | C52 | 179.9° | 179.9° |
| H50 | C50 | C51 | H51 | 0.2° | 0.1° |
| H51 | C51 | C52 | H52 | 0.1° | 0.2° |
| C64 | C62 | C68 | H62 | 113.1° | 119.9° |
| C62 | C64 | H641 | H642 | 120.0° | 120.0° |
| C62 | C64 | H641 | H643 | 120.0° | 120.0° |
| C62 | C64 | H642 | H643 | 120.0° | 120.1° |
| C64 | C62 | C68 | H681 | 46.1° | 57.2° |
| C64 | C62 | C68 | H682 | 73.9° | 62.8° |
| C64 | C62 | C68 | H683 | 166.1° | 177.2° |
| C68 | C62 | C64 | H641 | 48.2° | 60.0° |
| C68 | C62 | C64 | H642 | 168.2° | 59.9° |
| C68 | C62 | C64 | H643 | 71.8° | 180.0° |
| C62 | C68 | H681 | H682 | 120.0° | 119.9° |
| C62 | C68 | H681 | H683 | 120.0° | 120.0° |
| C62 | C68 | H682 | H683 | 120.0° | 120.0° |
| H62 | C62 | C64 | H641 | 68.2° | 179.9° |
| H62 | C62 | C64 | H642 | 51.8° | 60.0° |
| H62 | C62 | C64 | H643 | 171.8° | 60.1° |
| H62 | C62 | C68 | H681 | 67.0° | 62.8° |
| H62 | C62 | C68 | H682 | 173.0° | 177.3° |
| H62 | C62 | C68 | H683 | 53.0° | 57.2° |
| H641 | C64 | H642 | H643 | 120.0° | 119.9° |
| H681 | C68 | H682 | H683 | 120.0° | 120.0° |
| N74 | C75 | C77 | H751 | 120.0° | 120.0° |
| N74 | C75 | C77 | H752 | 120.0° | 120.1° |
| N74 | C75 | H751 | H752 | 117.0° | 120.0° |
| N74 | C75 | C77 | C80 | 90.9° | 95.0° |
| N74 | C75 | C77 | N83 | 88.7° | 85.3° |
| C75 | N74 | C95 | H951 | 0.2° | 90.0° |
| C75 | N74 | C95 | H952 | 120.1° | 30.1° |
| C75 | N74 | C95 | H953 | 119.9° | 150.0° |
| C95 | N74 | C75 | C77 | 74.7° | 90.0° |
| C95 | N74 | C75 | H751 | 45.3° | 30.0° |
| C95 | N74 | C75 | H752 | 165.3° | 149.9° |
| N74 | C95 | H951 | H952 | 120.0° | 120.1° |
| N74 | C95 | H951 | H953 | 120.0° | 120.0° |
| N74 | C95 | H952 | H953 | 120.0° | 120.0° |
| C77 | C75 | H751 | H752 | 117.0° | 120.0° |
| C75 | C77 | C80 | N83 | 179.6° | 179.7° |
| C75 | C77 | C80 | S81 | 178.0° | 180.0° |
| C75 | C77 | C80 | H80 | 2.0° | 0.0° |
| C75 | C77 | N83 | C82 | 170.9° | 179.8° |
| H751 | C75 | C77 | C80 | 149.1° | 25.0° |
| H751 | C75 | C77 | N83 | 31.3° | 154.7° |
| H752 | C75 | C77 | C80 | 29.1° | 144.9° |
| H752 | C75 | C77 | N83 | 151.4° | 34.8° |
| C77 | C80 | S81 | H80 | 180.0° | 180.0° |
| C77 | C80 | S81 | C82 | 3.8° | 0.0° |
| C80 | C77 | N83 | C82 | 8.7° | 0.5° |
| N83 | C77 | C80 | S81 | 1.6° | 0.3° |
| N83 | C77 | C80 | H80 | 178.4° | 179.7° |
| C77 | N83 | C82 | S81 | 11.2° | 0.5° |
| C77 | N83 | C82 | C85 | 168.8° | 179.8° |
| C80 | S81 | C82 | N83 | 8.6° | 0.3° |
| C80 | S81 | C82 | C85 | 171.5° | 180.0° |
| H80 | C80 | S81 | C82 | 176.2° | 179.9° |
| S81 | C82 | N83 | C85 | 179.9° | 179.7° |
| S81 | C82 | C85 | C86 | 57.3° | 60.0° |
| S81 | C82 | C85 | C90 | 176.1° | 60.0° |
| S81 | C82 | C85 | H85 | 47.6° | 179.9° |
| N83 | C82 | C85 | C86 | 122.6° | 120.3° |
| N83 | C82 | C85 | C90 | 4.0° | 119.7° |
| N83 | C82 | C85 | H85 | 132.5° | 0.4° |
| C82 | C85 | C86 | C90 | 128.2° | 120.0° |
| C82 | C85 | C86 | H85 | 102.4° | 120.0° |
| C82 | C85 | C90 | H85 | 107.9° | 120.1° |
| C82 | C85 | C86 | H861 | 180.0° | 60.0° |
| C82 | C85 | C86 | H862 | 60.0° | 180.0° |
| C82 | C85 | C86 | H863 | 60.0° | 60.0° |
| C82 | C85 | C90 | H901 | 180.0° | 60.0° |
| C82 | C85 | C90 | H902 | 60.0° | 180.0° |
| C82 | C85 | C90 | H903 | 60.0° | 60.0° |
| C86 | C85 | C90 | H85 | 111.5° | 119.9° |
| C85 | C86 | H861 | H862 | 120.0° | 120.1° |
| C85 | C86 | H861 | H863 | 120.0° | 120.0° |
| C85 | C86 | H862 | H863 | 120.0° | 120.1° |
| C86 | C85 | C90 | H901 | 39.5° | 180.0° |
| C86 | C85 | C90 | H902 | 159.5° | 60.0° |
| C86 | C85 | C90 | H903 | 80.5° | 60.0° |
| C90 | C85 | C86 | H861 | 51.7° | 60.0° |
| C90 | C85 | C86 | H862 | 68.2° | 60.0° |
| C90 | C85 | C86 | H863 | 171.8° | 180.0° |
| C85 | C90 | H901 | H902 | 120.0° | 120.0° |
| C85 | C90 | H901 | H903 | 120.0° | 120.0° |
| C85 | C90 | H902 | H903 | 120.0° | 120.0° |
| H85 | C85 | C86 | H861 | 77.6° | 180.0° |
| H85 | C85 | C86 | H862 | 162.4° | 60.0° |
| H85 | C85 | C86 | H863 | 42.4° | 60.0° |
| H85 | C85 | C90 | H901 | 72.1° | 60.0° |
| H85 | C85 | C90 | H902 | 47.9° | 59.9° |
| H85 | C85 | C90 | H903 | 167.9° | 180.0° |
| H861 | C86 | H862 | H863 | 120.0° | 119.9° |
| H901 | C90 | H902 | H903 | 120.0° | 120.0° |
| H951 | C95 | H952 | H953 | 120.0° | 119.9° |
