A83
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | doub | 1.22Å | 1.22Å | |
| C | N | sing | 1.35Å | 1.34Å | |
| C | C25 | sing | 1.48Å | 1.45Å | |
| N | C1 | sing | 1.47Å | 1.46Å | |
| N | HN | sing | 0.97Å | 1.02Å | |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| C1 | H11 | sing | 1.09Å | 1.11Å | |
| C1 | H12A | sing | 1.09Å | 1.11Å | |
| C2 | C3 | doub | 1.35Å | 1.37Å | Aromatic |
| C2 | N3 | sing | 1.34Å | 1.37Å | Aromatic |
| C3 | N1 | sing | 1.35Å | 1.36Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| N1 | N2 | sing | 1.29Å | 1.37Å | Aromatic |
| N1 | C4 | sing | 1.46Å | 1.47Å | |
| N2 | N3 | doub | 1.29Å | 1.29Å | Aromatic |
| C4 | C5 | sing | 1.53Å | 1.57Å | |
| C4 | C18 | sing | 1.53Å | 1.56Å | |
| C4 | H4 | sing | 1.09Å | 1.12Å | |
| C5 | C6 | sing | 1.53Å | 1.56Å | |
| C5 | O4 | sing | 1.43Å | 1.42Å | |
| C5 | H5 | sing | 1.09Å | 1.11Å | |
| C6 | N4 | sing | 1.46Å | 1.44Å | |
| C6 | H61 | sing | 1.09Å | 1.11Å | |
| C6 | H62 | sing | 1.09Å | 1.11Å | |
| N4 | C7 | sing | 1.46Å | 1.45Å | |
| N4 | S | sing | 1.66Å | 1.74Å | |
| C7 | C8 | sing | 1.53Å | 1.55Å | |
| C7 | H71 | sing | 1.09Å | 1.12Å | |
| C7 | H72 | sing | 1.09Å | 1.11Å | |
| C8 | C9 | sing | 1.53Å | 1.54Å | |
| C8 | C10 | sing | 1.53Å | 1.55Å | |
| C8 | H8 | sing | 1.09Å | 1.12Å | |
| C9 | H91 | sing | 1.09Å | 1.12Å | |
| C9 | H92 | sing | 1.09Å | 1.12Å | |
| C9 | H93 | sing | 1.09Å | 1.12Å | |
| C10 | H101 | sing | 1.09Å | 1.12Å | |
| C10 | H102 | sing | 1.09Å | 1.11Å | |
| C10 | H103 | sing | 1.09Å | 1.11Å | |
| S | O1 | doub | 1.42Å | 1.44Å | |
| S | O2 | doub | 1.42Å | 1.43Å | |
| S | C11 | sing | 1.76Å | 1.74Å | |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| C13 | C14 | doub | 1.39Å | 1.38Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.10Å | |
| C14 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | O3 | sing | 1.36Å | 1.34Å | |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.10Å | |
| C16 | H16 | sing | 1.08Å | 1.10Å | |
| O3 | C17 | sing | 1.43Å | 1.41Å | |
| C17 | H171 | sing | 1.09Å | 1.11Å | |
| C17 | H172 | sing | 1.09Å | 1.11Å | |
| C17 | H173 | sing | 1.09Å | 1.12Å | |
| C18 | C19 | sing | 1.51Å | 1.51Å | |
| C18 | H181 | sing | 1.09Å | 1.11Å | |
| C18 | H182 | sing | 1.09Å | 1.12Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C19 | C20 | doub | 1.38Å | 1.40Å | Aromatic |
| C19 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.10Å | |
| C21 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.10Å | |
| C22 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.10Å | |
| C23 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.10Å | |
| C24 | H24 | sing | 1.08Å | 1.10Å | |
| C25 | C26 | doub | 1.40Å | 1.39Å | Aromatic |
| C25 | C30 | sing | 1.40Å | 1.38Å | Aromatic |
| C26 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
| C26 | H26 | sing | 1.08Å | 1.10Å | |
| C27 | C28 | doub | 1.38Å | 1.39Å | Aromatic |
| C27 | H27 | sing | 1.08Å | 1.10Å | |
| C28 | C29 | sing | 1.38Å | 1.39Å | Aromatic |
| C28 | C31 | sing | 1.51Å | 1.51Å | |
| C29 | C30 | doub | 1.38Å | 1.39Å | Aromatic |
| C29 | H29 | sing | 1.08Å | 1.10Å | |
| C30 | H30 | sing | 1.08Å | 1.10Å | |
| C31 | N5 | sing | 1.46Å | 1.47Å | |
| C31 | H311 | sing | 1.09Å | 1.12Å | |
| C31 | H312 | sing | 1.09Å | 1.12Å | |
| N5 | C45 | sing | 1.35Å | 1.36Å | |
| N5 | HN5 | sing | 0.97Å | 1.02Å | |
| C45 | O46 | doub | 1.22Å | 1.22Å | |
| C45 | O47 | sing | 1.35Å | 1.33Å | |
| O47 | C48 | sing | 1.45Å | 1.42Å | |
| C48 | C49 | sing | 1.53Å | 1.58Å | |
| C48 | C50 | sing | 1.53Å | 1.55Å | |
| C48 | C51 | sing | 1.53Å | 1.55Å | |
| C49 | H491 | sing | 1.09Å | 1.12Å | |
| C49 | H492 | sing | 1.09Å | 1.11Å | |
| C49 | H493 | sing | 1.09Å | 1.11Å | |
| C50 | H501 | sing | 1.09Å | 1.12Å | |
| C50 | H502 | sing | 1.09Å | 1.11Å | |
| C50 | H503 | sing | 1.09Å | 1.11Å | |
| C51 | H511 | sing | 1.09Å | 1.12Å | |
| C51 | H512 | sing | 1.09Å | 1.12Å | |
| C51 | H513 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | N | 121.4° | 120.0° |
| O | C | C25 | 117.9° | 120.0° |
| N | C | C25 | 120.7° | 120.0° |
| C | N | C1 | 126.0° | 120.0° |
| C | N | HN | 112.0° | 120.1° |
| C | C25 | C26 | 119.5° | 120.1° |
| C | C25 | C30 | 120.3° | 120.1° |
| C1 | N | HN | 122.1° | 120.0° |
| N | C1 | C2 | 109.1° | 109.4° |
| N | C1 | H11 | 112.4° | 109.5° |
| N | C1 | H12A | 112.4° | 109.5° |
| C2 | C1 | H11 | 112.3° | 109.5° |
| C2 | C1 | H12A | 112.3° | 109.4° |
| C1 | C2 | C3 | 125.4° | 126.7° |
| C1 | C2 | N3 | 127.2° | 126.8° |
| H11 | C1 | H12A | 98.1° | 109.5° |
| C3 | C2 | N3 | 107.5° | 106.5° |
| C2 | C3 | N1 | 107.3° | 106.2° |
| C2 | C3 | H3 | 126.7° | 126.9° |
| C2 | N3 | N2 | 108.3° | 108.9° |
| N1 | C3 | H3 | 126.0° | 126.9° |
| C3 | N1 | N2 | 106.2° | 108.3° |
| C3 | N1 | C4 | 132.1° | 125.9° |
| N2 | N1 | C4 | 121.6° | 125.8° |
| N1 | N2 | N3 | 110.7° | 110.2° |
| N1 | C4 | C5 | 111.6° | 109.5° |
| N1 | C4 | C18 | 107.3° | 109.5° |
| N1 | C4 | H4 | 112.1° | 109.5° |
| C5 | C4 | C18 | 116.1° | 109.4° |
| C5 | C4 | H4 | 102.4° | 109.5° |
| C4 | C5 | C6 | 113.7° | 109.5° |
| C4 | C5 | O4 | 113.1° | 109.5° |
| C4 | C5 | H5 | 103.1° | 109.5° |
| C18 | C4 | H4 | 107.2° | 109.5° |
| C4 | C18 | C19 | 119.6° | 109.4° |
| C4 | C18 | H181 | 108.6° | 109.5° |
| C4 | C18 | H182 | 108.5° | 109.5° |
| C6 | C5 | O4 | 107.0° | 109.5° |
| C6 | C5 | H5 | 109.7° | 109.4° |
| C5 | C6 | N4 | 111.5° | 109.5° |
| C5 | C6 | H61 | 111.5° | 109.4° |
| C5 | C6 | H62 | 111.5° | 109.4° |
| O4 | C5 | H5 | 110.4° | 109.4° |
| C5 | O4 | HO4 | 113.0° | 106.7° |
| N4 | C6 | H61 | 111.4° | 109.5° |
| N4 | C6 | H62 | 111.4° | 109.5° |
| C6 | N4 | C7 | 119.3° | 120.0° |
| C6 | N4 | S | 119.8° | 120.0° |
| H61 | C6 | H62 | 98.9° | 109.5° |
| C7 | N4 | S | 120.0° | 120.0° |
| N4 | C7 | C8 | 115.6° | 109.5° |
| N4 | C7 | H71 | 110.0° | 109.5° |
| N4 | C7 | H72 | 110.0° | 109.5° |
| N4 | S | O1 | 109.6° | 105.7° |
| N4 | S | O2 | 112.3° | 105.8° |
| N4 | S | C11 | 110.8° | 107.4° |
| C8 | C7 | H71 | 110.0° | 109.5° |
| C8 | C7 | H72 | 110.0° | 109.4° |
| C7 | C8 | C9 | 113.2° | 109.4° |
| C7 | C8 | C10 | 113.7° | 109.5° |
| C7 | C8 | H8 | 104.9° | 109.4° |
| H71 | C7 | H72 | 100.3° | 109.5° |
| C9 | C8 | C10 | 112.9° | 109.5° |
| C9 | C8 | H8 | 105.8° | 109.5° |
| C8 | C9 | H91 | 113.3° | 109.5° |
| C8 | C9 | H92 | 110.8° | 109.4° |
| C8 | C9 | H93 | 110.9° | 109.4° |
| C10 | C8 | H8 | 105.4° | 109.5° |
| C8 | C10 | H101 | 113.6° | 109.4° |
| C8 | C10 | H102 | 110.6° | 109.5° |
| C8 | C10 | H103 | 110.6° | 109.4° |
| H91 | C9 | H92 | 110.8° | 109.5° |
| H91 | C9 | H93 | 110.8° | 109.5° |
| H92 | C9 | H93 | 99.5° | 109.4° |
| H101 | C10 | H102 | 110.7° | 109.5° |
| H101 | C10 | H103 | 110.7° | 109.5° |
| H102 | C10 | H103 | 99.7° | 109.5° |
| O1 | S | O2 | 107.6° | 125.4° |
| O1 | S | C11 | 107.8° | 105.7° |
| O2 | S | C11 | 108.6° | 105.8° |
| S | C11 | C12 | 120.0° | 120.0° |
| S | C11 | C16 | 119.7° | 120.0° |
| C12 | C11 | C16 | 120.3° | 120.1° |
| C11 | C12 | C13 | 120.2° | 120.1° |
| C11 | C12 | H12 | 119.4° | 119.9° |
| C11 | C16 | C15 | 119.9° | 120.1° |
| C11 | C16 | H16 | 120.2° | 120.0° |
| C13 | C12 | H12 | 120.4° | 120.0° |
| C12 | C13 | C14 | 118.7° | 120.0° |
| C12 | C13 | H13 | 121.4° | 120.0° |
| C14 | C13 | H13 | 119.9° | 120.0° |
| C13 | C14 | C15 | 121.2° | 119.9° |
| C13 | C14 | O3 | 119.7° | 120.1° |
| C15 | C14 | O3 | 119.0° | 120.0° |
| C14 | C15 | C16 | 119.7° | 119.9° |
| C14 | C15 | H15 | 120.4° | 120.0° |
| C14 | O3 | C17 | 125.5° | 106.8° |
| C16 | C15 | H15 | 119.9° | 120.0° |
| C15 | C16 | H16 | 119.9° | 120.0° |
| O3 | C17 | H171 | 125.5° | 109.5° |
| O3 | C17 | H172 | 106.6° | 109.5° |
| O3 | C17 | H173 | 106.6° | 109.5° |
| H171 | C17 | H172 | 106.6° | 109.5° |
| H171 | C17 | H173 | 106.5° | 109.5° |
| H172 | C17 | H173 | 103.0° | 109.4° |
| C19 | C18 | H181 | 108.6° | 109.5° |
| C19 | C18 | H182 | 108.6° | 109.5° |
| C18 | C19 | C20 | 120.0° | 120.0° |
| C18 | C19 | C24 | 121.2° | 120.0° |
| H181 | C18 | H182 | 101.5° | 109.5° |
| C20 | C19 | C24 | 118.8° | 120.1° |
| C19 | C20 | C21 | 120.7° | 119.9° |
| C19 | C20 | H20 | 120.2° | 120.0° |
| C19 | C24 | C23 | 120.6° | 119.9° |
| C19 | C24 | H24 | 119.9° | 120.0° |
| C21 | C20 | H20 | 119.1° | 120.0° |
| C20 | C21 | C22 | 119.9° | 120.1° |
| C20 | C21 | H21 | 119.9° | 120.0° |
| C22 | C21 | H21 | 120.2° | 120.0° |
| C21 | C22 | C23 | 119.9° | 120.0° |
| C21 | C22 | H22 | 120.0° | 120.0° |
| C23 | C22 | H22 | 120.1° | 120.0° |
| C22 | C23 | C24 | 120.1° | 120.0° |
| C22 | C23 | H23 | 120.0° | 120.0° |
| C24 | C23 | H23 | 119.9° | 120.0° |
| C23 | C24 | H24 | 119.5° | 120.0° |
| C26 | C25 | C30 | 120.2° | 119.7° |
| C25 | C26 | C27 | 119.6° | 119.8° |
| C25 | C26 | H26 | 120.4° | 120.1° |
| C25 | C30 | C29 | 120.1° | 119.9° |
| C25 | C30 | H30 | 119.6° | 120.1° |
| C27 | C26 | H26 | 120.1° | 120.1° |
| C26 | C27 | C28 | 120.3° | 120.2° |
| C26 | C27 | H27 | 120.0° | 119.9° |
| C28 | C27 | H27 | 119.7° | 120.0° |
| C27 | C28 | C29 | 120.0° | 120.3° |
| C27 | C28 | C31 | 121.4° | 119.8° |
| C29 | C28 | C31 | 118.7° | 119.9° |
| C28 | C29 | C30 | 119.8° | 120.1° |
| C28 | C29 | H29 | 120.1° | 119.9° |
| C28 | C31 | N5 | 110.5° | 109.5° |
| C28 | C31 | H311 | 111.8° | 109.5° |
| C28 | C31 | H312 | 111.8° | 109.5° |
| C30 | C29 | H29 | 120.1° | 120.0° |
| C29 | C30 | H30 | 120.3° | 120.0° |
| N5 | C31 | H311 | 111.9° | 109.4° |
| N5 | C31 | H312 | 111.9° | 109.5° |
| C31 | N5 | C45 | 119.5° | 120.0° |
| C31 | N5 | HN5 | 124.2° | 120.0° |
| H311 | C31 | H312 | 98.5° | 109.5° |
| C45 | N5 | HN5 | 116.3° | 120.0° |
| N5 | C45 | O46 | 119.4° | 120.0° |
| N5 | C45 | O47 | 120.5° | 120.0° |
| O46 | C45 | O47 | 120.0° | 120.0° |
| C45 | O47 | C48 | 131.3° | 120.0° |
| O47 | C48 | C49 | 104.1° | 109.5° |
| O47 | C48 | C50 | 110.4° | 109.5° |
| O47 | C48 | C51 | 110.0° | 109.5° |
| C49 | C48 | C50 | 110.0° | 109.5° |
| C49 | C48 | C51 | 110.0° | 109.5° |
| C48 | C49 | H491 | 104.1° | 109.4° |
| C48 | C49 | H492 | 114.2° | 109.5° |
| C48 | C49 | H493 | 114.2° | 109.5° |
| C50 | C48 | C51 | 112.1° | 109.4° |
| C48 | C50 | H501 | 110.4° | 109.4° |
| C48 | C50 | H502 | 111.9° | 109.5° |
| C48 | C50 | H503 | 111.9° | 109.4° |
| C48 | C51 | H511 | 110.0° | 109.5° |
| C48 | C51 | H512 | 112.1° | 109.5° |
| C48 | C51 | H513 | 112.1° | 109.5° |
| H491 | C49 | H492 | 114.2° | 109.4° |
| H491 | C49 | H493 | 114.2° | 109.5° |
| H492 | C49 | H493 | 96.3° | 109.5° |
| H501 | C50 | H502 | 111.9° | 109.5° |
| H501 | C50 | H503 | 111.9° | 109.4° |
| H502 | C50 | H503 | 98.6° | 109.5° |
| H511 | C51 | H512 | 112.0° | 109.4° |
| H511 | C51 | H513 | 112.0° | 109.5° |
| H512 | C51 | H513 | 98.3° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | N | C25 | 179.7° | 179.9° |
| O | C | N | C1 | 9.5° | 0.0° |
| O | C | N | HN | 170.5° | 179.9° |
| O | C | C25 | C26 | 2.6° | 0.0° |
| O | C | C25 | C30 | 178.0° | 179.7° |
| C | N | C1 | HN | 180.0° | 180.0° |
| C | N | C1 | C2 | 87.2° | 180.0° |
| C | N | C1 | H11 | 38.1° | 60.0° |
| C | N | C1 | H12A | 147.5° | 60.1° |
| N | C | C25 | C26 | 177.7° | 180.0° |
| N | C | C25 | C30 | 1.7° | 0.3° |
| C25 | C | N | C1 | 170.8° | 180.0° |
| C25 | C | N | HN | 9.2° | 0.0° |
| C | C25 | C26 | C30 | 179.4° | 179.7° |
| C | C25 | C26 | C27 | 179.9° | 179.9° |
| C | C25 | C26 | H26 | 0.2° | 0.0° |
| C | C25 | C30 | C29 | 179.1° | 179.8° |
| C | C25 | C30 | H30 | 0.9° | 0.3° |
| N | C1 | C2 | H11 | 125.3° | 120.0° |
| N | C1 | C2 | H12A | 125.3° | 120.0° |
| N | C1 | H11 | H12A | 118.3° | 120.1° |
| N | C1 | C2 | C3 | 92.0° | 95.0° |
| N | C1 | C2 | N3 | 87.5° | 85.0° |
| HN | N | C1 | C2 | 92.8° | 0.1° |
| HN | N | C1 | H11 | 142.0° | 119.9° |
| HN | N | C1 | H12A | 32.5° | 120.0° |
| C2 | C1 | H11 | H12A | 118.2° | 120.0° |
| C1 | C2 | C3 | N3 | 179.6° | 180.0° |
| C1 | C2 | C3 | N1 | 179.3° | 180.0° |
| C1 | C2 | C3 | H3 | 0.7° | 0.0° |
| C1 | C2 | N3 | N2 | 179.7° | 179.8° |
| H11 | C1 | C2 | C3 | 33.3° | 145.0° |
| H11 | C1 | C2 | N3 | 147.2° | 35.0° |
| H12A | C1 | C2 | C3 | 142.7° | 25.0° |
| H12A | C1 | C2 | N3 | 37.7° | 155.0° |
| C2 | C3 | N1 | H3 | 180.0° | 180.0° |
| C2 | C3 | N1 | N2 | 1.0° | 0.2° |
| C2 | C3 | N1 | C4 | 178.8° | 180.0° |
| C3 | C2 | N3 | N2 | 0.8° | 0.3° |
| N3 | C2 | C3 | N1 | 1.1° | 0.0° |
| N3 | C2 | C3 | H3 | 178.9° | 180.0° |
| C2 | N3 | N2 | N1 | 0.1° | 0.4° |
| C3 | N1 | N2 | C4 | 178.0° | 179.8° |
| C3 | N1 | N2 | N3 | 0.6° | 0.4° |
| C3 | N1 | C4 | C5 | 65.2° | 84.9° |
| C3 | N1 | C4 | C18 | 63.1° | 35.0° |
| C3 | N1 | C4 | H4 | 179.5° | 155.0° |
| H3 | C3 | N1 | N2 | 178.9° | 179.8° |
| H3 | C3 | N1 | C4 | 1.2° | 0.0° |
| N2 | N1 | C4 | C5 | 117.3° | 95.3° |
| N2 | N1 | C4 | C18 | 114.4° | 144.8° |
| N2 | N1 | C4 | H4 | 3.0° | 24.8° |
| C4 | N1 | N2 | N3 | 178.6° | 179.8° |
| N1 | C4 | C5 | C18 | 123.5° | 120.0° |
| N1 | C4 | C5 | H4 | 120.1° | 120.1° |
| N1 | C4 | C18 | H4 | 120.6° | 120.0° |
| N1 | C4 | C5 | C6 | 137.3° | 175.9° |
| N1 | C4 | C5 | O4 | 100.5° | 64.1° |
| N1 | C4 | C5 | H5 | 18.7° | 55.9° |
| N1 | C4 | C18 | C19 | 53.3° | 66.5° |
| N1 | C4 | C18 | H181 | 72.0° | 53.4° |
| N1 | C4 | C18 | H182 | 178.5° | 173.5° |
| C5 | C4 | C18 | H4 | 113.7° | 120.0° |
| C4 | C5 | C6 | O4 | 125.5° | 120.1° |
| C4 | C5 | C6 | H5 | 114.8° | 120.0° |
| C4 | C5 | O4 | H5 | 114.9° | 120.0° |
| C4 | C5 | C6 | N4 | 52.4° | 174.2° |
| C4 | C5 | C6 | H61 | 72.8° | 65.8° |
| C4 | C5 | C6 | H62 | 177.7° | 54.1° |
| C5 | C4 | C18 | C19 | 179.0° | 173.5° |
| C5 | C4 | C18 | H181 | 53.7° | 66.6° |
| C5 | C4 | C18 | H182 | 55.8° | 53.5° |
| C4 | C5 | O4 | HO4 | 180.0° | 60.0° |
| C18 | C4 | C5 | C6 | 99.2° | 64.2° |
| C18 | C4 | C5 | O4 | 23.0° | 55.9° |
| C18 | C4 | C5 | H5 | 142.2° | 175.9° |
| C4 | C18 | C19 | H181 | 125.3° | 120.0° |
| C4 | C18 | C19 | H182 | 125.2° | 120.0° |
| C4 | C18 | H181 | H182 | 114.2° | 120.1° |
| C4 | C18 | C19 | C20 | 63.5° | 96.3° |
| C4 | C18 | C19 | C24 | 117.2° | 84.0° |
| H4 | C4 | C5 | C6 | 17.2° | 55.8° |
| H4 | C4 | C5 | O4 | 139.4° | 175.8° |
| H4 | C4 | C5 | H5 | 101.4° | 64.2° |
| H4 | C4 | C18 | C19 | 67.3° | 53.5° |
| H4 | C4 | C18 | H181 | 167.4° | 173.5° |
| H4 | C4 | C18 | H182 | 57.9° | 66.5° |
| C6 | C5 | O4 | H5 | 119.2° | 119.9° |
| C5 | C6 | N4 | H61 | 125.3° | 120.0° |
| C5 | C6 | N4 | H62 | 125.3° | 120.0° |
| C5 | C6 | H61 | H62 | 117.4° | 119.9° |
| C5 | C6 | N4 | C7 | 83.5° | 85.7° |
| C5 | C6 | N4 | S | 107.1° | 94.3° |
| C6 | C5 | O4 | HO4 | 54.1° | 60.0° |
| O4 | C5 | C6 | N4 | 178.0° | 65.8° |
| O4 | C5 | C6 | H61 | 52.7° | 54.2° |
| O4 | C5 | C6 | H62 | 56.8° | 174.2° |
| H5 | C5 | C6 | N4 | 62.3° | 54.2° |
| H5 | C5 | C6 | H61 | 172.4° | 174.2° |
| H5 | C5 | C6 | H62 | 62.9° | 65.9° |
| H5 | C5 | O4 | HO4 | 65.1° | 180.0° |
| N4 | C6 | H61 | H62 | 117.3° | 120.1° |
| C6 | N4 | C7 | S | 169.3° | 180.0° |
| C6 | N4 | C7 | C8 | 124.2° | 85.9° |
| C6 | N4 | C7 | H71 | 110.6° | 34.1° |
| C6 | N4 | C7 | H72 | 1.1° | 154.1° |
| C6 | N4 | S | O1 | 27.9° | 17.2° |
| C6 | N4 | S | O2 | 147.4° | 152.0° |
| C6 | N4 | S | C11 | 91.0° | 95.4° |
| H61 | C6 | N4 | C7 | 151.2° | 34.2° |
| H61 | C6 | N4 | S | 18.2° | 145.7° |
| H62 | C6 | N4 | C7 | 41.7° | 154.3° |
| H62 | C6 | N4 | S | 127.6° | 25.7° |
| N4 | C7 | C8 | H71 | 125.2° | 120.1° |
| N4 | C7 | C8 | H72 | 125.3° | 120.0° |
| N4 | C7 | H71 | H72 | 115.8° | 120.0° |
| N4 | C7 | C8 | C9 | 131.8° | 65.9° |
| N4 | C7 | C8 | C10 | 97.7° | 174.1° |
| N4 | C7 | C8 | H8 | 16.9° | 54.1° |
| C7 | N4 | S | O1 | 162.8° | 162.8° |
| C7 | N4 | S | O2 | 43.3° | 28.0° |
| C7 | N4 | S | C11 | 78.3° | 84.6° |
| S | N4 | C7 | C8 | 66.5° | 94.0° |
| S | N4 | C7 | H71 | 58.7° | 145.9° |
| S | N4 | C7 | H72 | 168.2° | 26.0° |
| N4 | S | O1 | O2 | 122.3° | 123.1° |
| N4 | S | O1 | C11 | 120.7° | 113.7° |
| N4 | S | O2 | C11 | 122.9° | 113.7° |
| N4 | S | C11 | C12 | 96.0° | 90.0° |
| N4 | S | C11 | C16 | 84.5° | 90.0° |
| C8 | C7 | H71 | H72 | 115.8° | 119.9° |
| C7 | C8 | C9 | C10 | 130.9° | 120.0° |
| C7 | C8 | C9 | H8 | 114.4° | 119.9° |
| C7 | C8 | C10 | H8 | 114.3° | 120.0° |
| C7 | C8 | C9 | H91 | 180.0° | 54.7° |
| C7 | C8 | C9 | H92 | 54.8° | 174.8° |
| C7 | C8 | C9 | H93 | 54.7° | 65.3° |
| C7 | C8 | C10 | H101 | 180.0° | 60.0° |
| C7 | C8 | C10 | H102 | 54.7° | 180.0° |
| C7 | C8 | C10 | H103 | 54.7° | 60.0° |
| H71 | C7 | C8 | C9 | 6.6° | 54.1° |
| H71 | C7 | C8 | C10 | 137.1° | 65.8° |
| H71 | C7 | C8 | H8 | 108.3° | 174.1° |
| H72 | C7 | C8 | C9 | 102.9° | 174.1° |
| H72 | C7 | C8 | C10 | 27.6° | 54.1° |
| H72 | C7 | C8 | H8 | 142.2° | 65.9° |
| C9 | C8 | C10 | H8 | 115.0° | 120.1° |
| C8 | C9 | H91 | H92 | 125.3° | 120.0° |
| C8 | C9 | H91 | H93 | 125.3° | 120.0° |
| C8 | C9 | H92 | H93 | 116.7° | 119.9° |
| C9 | C8 | C10 | H101 | 49.3° | 180.0° |
| C9 | C8 | C10 | H102 | 76.0° | 60.0° |
| C9 | C8 | C10 | H103 | 174.6° | 60.0° |
| C10 | C8 | C9 | H91 | 49.1° | 65.2° |
| C10 | C8 | C9 | H92 | 174.3° | 54.8° |
| C10 | C8 | C9 | H93 | 76.2° | 174.8° |
| C8 | C10 | H101 | H102 | 125.2° | 120.0° |
| C8 | C10 | H101 | H103 | 125.2° | 120.0° |
| C8 | C10 | H102 | H103 | 116.5° | 120.0° |
| H8 | C8 | C9 | H91 | 65.6° | 174.7° |
| H8 | C8 | C9 | H92 | 59.6° | 65.2° |
| H8 | C8 | C9 | H93 | 169.1° | 54.7° |
| H8 | C8 | C10 | H101 | 65.7° | 60.0° |
| H8 | C8 | C10 | H102 | 169.0° | 60.1° |
| H8 | C8 | C10 | H103 | 59.6° | 180.0° |
| H91 | C9 | H92 | H93 | 116.6° | 120.0° |
| H101 | C10 | H102 | H103 | 116.6° | 120.1° |
| O1 | S | O2 | C11 | 116.4° | 123.1° |
| O1 | S | C11 | C12 | 144.0° | 22.6° |
| O1 | S | C11 | C16 | 35.5° | 157.4° |
| O2 | S | C11 | C12 | 27.7° | 157.4° |
| O2 | S | C11 | C16 | 151.7° | 22.6° |
| S | C11 | C12 | C16 | 179.4° | 180.0° |
| S | C11 | C12 | C13 | 179.9° | 180.0° |
| S | C11 | C12 | H12 | 0.1° | 0.0° |
| S | C11 | C16 | C15 | 179.3° | 179.7° |
| S | C11 | C16 | H16 | 0.7° | 0.1° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 1.1° | 0.0° |
| C11 | C12 | C13 | H13 | 178.9° | 180.0° |
| C12 | C11 | C16 | C15 | 1.3° | 0.3° |
| C12 | C11 | C16 | H16 | 178.7° | 179.9° |
| C16 | C11 | C12 | C13 | 0.6° | 0.0° |
| C16 | C11 | C12 | H12 | 179.3° | 180.0° |
| C11 | C16 | C15 | C14 | 0.1° | 0.6° |
| C11 | C16 | C15 | H16 | 180.0° | 179.8° |
| C11 | C16 | C15 | H15 | 179.9° | 180.0° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 2.3° | 0.2° |
| C12 | C13 | C14 | O3 | 179.1° | 180.0° |
| H12 | C12 | C13 | C14 | 178.9° | 180.0° |
| H12 | C12 | C13 | H13 | 1.1° | 0.0° |
| C13 | C14 | C15 | O3 | 176.9° | 179.8° |
| C13 | C14 | C15 | C16 | 1.6° | 0.5° |
| C13 | C14 | C15 | H15 | 178.3° | 180.0° |
| C13 | C14 | O3 | C17 | 0.6° | 179.9° |
| H13 | C13 | C14 | C15 | 177.7° | 179.7° |
| H13 | C13 | C14 | O3 | 0.9° | 0.0° |
| C14 | C15 | C16 | H15 | 180.0° | 179.5° |
| C14 | C15 | C16 | H16 | 179.9° | 179.7° |
| C15 | C14 | O3 | C17 | 177.5° | 0.3° |
| O3 | C14 | C15 | C16 | 178.5° | 179.7° |
| O3 | C14 | C15 | H15 | 1.5° | 0.3° |
| C14 | O3 | C17 | H171 | 180.0° | 60.0° |
| C14 | O3 | C17 | H172 | 54.7° | 60.1° |
| C14 | O3 | C17 | H173 | 54.7° | 180.0° |
| H15 | C15 | C16 | H16 | 0.1° | 0.2° |
| O3 | C17 | H171 | H172 | 125.3° | 120.0° |
| O3 | C17 | H171 | H173 | 125.3° | 120.0° |
| O3 | C17 | H172 | H173 | 112.0° | 120.0° |
| H171 | C17 | H172 | H173 | 111.8° | 120.0° |
| C19 | C18 | H181 | H182 | 114.3° | 120.0° |
| C18 | C19 | C20 | C24 | 179.4° | 179.7° |
| C18 | C19 | C20 | C21 | 179.7° | 180.0° |
| C18 | C19 | C20 | H20 | 0.3° | 0.0° |
| C18 | C19 | C24 | C23 | 178.8° | 179.8° |
| C18 | C19 | C24 | H24 | 1.1° | 0.2° |
| H181 | C18 | C19 | C20 | 171.3° | 23.7° |
| H181 | C18 | C19 | C24 | 8.1° | 156.1° |
| H182 | C18 | C19 | C20 | 61.7° | 143.7° |
| H182 | C18 | C19 | C24 | 117.6° | 36.0° |
| C19 | C20 | C21 | H20 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 0.9° | 0.0° |
| C19 | C20 | C21 | H21 | 179.1° | 180.0° |
| C20 | C19 | C24 | C23 | 1.8° | 0.5° |
| C20 | C19 | C24 | H24 | 178.2° | 179.9° |
| C24 | C19 | C20 | C21 | 0.3° | 0.2° |
| C24 | C19 | C20 | H20 | 179.7° | 179.7° |
| C19 | C24 | C23 | C22 | 2.1° | 0.4° |
| C19 | C24 | C23 | H24 | 180.0° | 179.6° |
| C19 | C24 | C23 | H23 | 177.9° | 179.7° |
| C20 | C21 | C22 | H21 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 0.7° | 0.1° |
| C20 | C21 | C22 | H22 | 179.4° | 179.9° |
| H20 | C20 | C21 | C22 | 179.1° | 180.0° |
| H20 | C20 | C21 | H21 | 0.9° | 0.1° |
| C21 | C22 | C23 | H22 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.8° | 0.2° |
| C21 | C22 | C23 | H23 | 179.1° | 180.0° |
| H21 | C21 | C22 | C23 | 179.4° | 180.0° |
| H21 | C21 | C22 | H22 | 0.6° | 0.0° |
| C22 | C23 | C24 | H23 | 180.0° | 179.8° |
| C22 | C23 | C24 | H24 | 178.0° | 180.0° |
| H22 | C22 | C23 | C24 | 179.2° | 179.8° |
| H22 | C22 | C23 | H23 | 0.9° | 0.0° |
| H23 | C23 | C24 | H24 | 2.1° | 0.1° |
| C25 | C26 | C27 | H26 | 180.0° | 180.0° |
| C25 | C26 | C27 | C28 | 0.0° | 0.0° |
| C25 | C26 | C27 | H27 | 179.9° | 180.0° |
| C26 | C25 | C30 | C29 | 1.5° | 0.5° |
| C26 | C25 | C30 | H30 | 178.5° | 180.0° |
| C30 | C25 | C26 | C27 | 0.7° | 0.2° |
| C30 | C25 | C26 | H26 | 179.2° | 179.7° |
| C25 | C30 | C29 | C28 | 1.5° | 0.5° |
| C25 | C30 | C29 | H30 | 179.9° | 179.5° |
| C25 | C30 | C29 | H29 | 178.5° | 179.7° |
| C26 | C27 | C28 | H27 | 179.9° | 180.0° |
| C26 | C27 | C28 | C29 | 0.0° | 0.0° |
| C26 | C27 | C28 | C31 | 179.8° | 180.0° |
| H26 | C26 | C27 | C28 | 180.0° | 180.0° |
| H26 | C26 | C27 | H27 | 0.0° | 0.0° |
| C27 | C28 | C29 | C31 | 179.9° | 180.0° |
| C27 | C28 | C29 | C30 | 0.8° | 0.3° |
| C27 | C28 | C29 | H29 | 179.3° | 180.0° |
| C27 | C28 | C31 | N5 | 22.2° | 90.1° |
| C27 | C28 | C31 | H311 | 103.1° | 150.0° |
| C27 | C28 | C31 | H312 | 147.5° | 30.0° |
| H27 | C27 | C28 | C29 | 180.0° | 180.0° |
| H27 | C27 | C28 | C31 | 0.1° | 0.0° |
| C28 | C29 | C30 | H29 | 180.0° | 179.8° |
| C28 | C29 | C30 | H30 | 178.4° | 180.0° |
| C29 | C28 | C31 | N5 | 158.0° | 90.0° |
| C29 | C28 | C31 | H311 | 76.7° | 30.0° |
| C29 | C28 | C31 | H312 | 32.6° | 150.0° |
| C31 | C28 | C29 | C30 | 179.1° | 179.7° |
| C31 | C28 | C29 | H29 | 0.9° | 0.0° |
| C28 | C31 | N5 | H311 | 125.3° | 120.0° |
| C28 | C31 | N5 | H312 | 125.3° | 120.1° |
| C28 | C31 | H311 | H312 | 117.7° | 120.0° |
| C28 | C31 | N5 | C45 | 139.6° | 180.0° |
| C28 | C31 | N5 | HN5 | 40.4° | 0.1° |
| H29 | C29 | C30 | H30 | 1.5° | 0.2° |
| N5 | C31 | H311 | H312 | 117.8° | 120.0° |
| C31 | N5 | C45 | HN5 | 180.0° | 179.9° |
| C31 | N5 | C45 | O46 | 126.8° | 0.1° |
| C31 | N5 | C45 | O47 | 53.1° | 180.0° |
| H311 | C31 | N5 | C45 | 14.4° | 60.0° |
| H311 | C31 | N5 | HN5 | 165.7° | 120.0° |
| H312 | C31 | N5 | C45 | 95.1° | 59.9° |
| H312 | C31 | N5 | HN5 | 84.9° | 120.0° |
| N5 | C45 | O46 | O47 | 179.9° | 180.0° |
| N5 | C45 | O47 | C48 | 2.5° | 180.0° |
| HN5 | N5 | C45 | O46 | 53.2° | 180.0° |
| HN5 | N5 | C45 | O47 | 126.9° | 0.0° |
| O46 | C45 | O47 | C48 | 177.5° | 0.0° |
| C45 | O47 | C48 | C49 | 144.4° | 60.0° |
| C45 | O47 | C48 | C50 | 26.3° | 180.0° |
| C45 | O47 | C48 | C51 | 97.8° | 60.0° |
| O47 | C48 | C49 | C50 | 118.3° | 120.0° |
| O47 | C48 | C49 | C51 | 117.8° | 120.0° |
| O47 | C48 | C50 | C51 | 122.9° | 120.0° |
| O47 | C48 | C49 | H491 | 180.0° | 60.0° |
| O47 | C48 | C49 | H492 | 54.8° | 179.9° |
| O47 | C48 | C49 | H493 | 54.8° | 60.0° |
| O47 | C48 | C50 | H501 | 180.0° | 60.0° |
| O47 | C48 | C50 | H502 | 54.8° | 180.0° |
| O47 | C48 | C50 | H503 | 54.8° | 60.0° |
| O47 | C48 | C51 | H511 | 180.0° | 60.1° |
| O47 | C48 | C51 | H512 | 54.8° | 180.0° |
| O47 | C48 | C51 | H513 | 54.7° | 60.0° |
| C49 | C48 | C50 | C51 | 122.7° | 120.0° |
| C48 | C49 | H491 | H492 | 125.2° | 120.0° |
| C48 | C49 | H491 | H493 | 125.3° | 120.0° |
| C48 | C49 | H492 | H493 | 120.1° | 120.1° |
| C49 | C48 | C50 | H501 | 65.6° | 180.0° |
| C49 | C48 | C50 | H502 | 59.6° | 60.0° |
| C49 | C48 | C50 | H503 | 169.1° | 60.1° |
| C49 | C48 | C51 | H511 | 65.9° | 60.0° |
| C49 | C48 | C51 | H512 | 168.9° | 60.0° |
| C49 | C48 | C51 | H513 | 59.4° | 180.0° |
| C50 | C48 | C49 | H491 | 61.7° | 60.0° |
| C50 | C48 | C49 | H492 | 173.1° | 59.9° |
| C50 | C48 | C49 | H493 | 63.5° | 180.0° |
| C48 | C50 | H501 | H502 | 125.3° | 120.0° |
| C48 | C50 | H501 | H503 | 125.2° | 119.9° |
| C48 | C50 | H502 | H503 | 117.8° | 120.0° |
| C50 | C48 | C51 | H511 | 56.9° | 179.9° |
| C50 | C48 | C51 | H512 | 68.4° | 60.0° |
| C50 | C48 | C51 | H513 | 177.9° | 60.0° |
| C51 | C48 | C49 | H491 | 62.2° | 180.0° |
| C51 | C48 | C49 | H492 | 63.0° | 60.0° |
| C51 | C48 | C49 | H493 | 172.6° | 60.1° |
| C51 | C48 | C50 | H501 | 57.1° | 60.0° |
| C51 | C48 | C50 | H502 | 177.7° | 60.0° |
| C51 | C48 | C50 | H503 | 68.2° | 179.9° |
| C48 | C51 | H511 | H512 | 125.3° | 120.0° |
| C48 | C51 | H511 | H513 | 125.3° | 120.0° |
| C48 | C51 | H512 | H513 | 118.0° | 120.0° |
| H491 | C49 | H492 | H493 | 120.1° | 120.0° |
| H501 | C50 | H502 | H503 | 117.8° | 120.0° |
| H511 | C51 | H512 | H513 | 117.9° | 120.0° |
