1TS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O18 | C17 | doub | 1.21Å | 1.18Å | |
| C20 | N19 | sing | 1.46Å | 1.43Å | |
| C20 | C21 | sing | 1.51Å | 1.49Å | |
| C34 | C1 | sing | 1.55Å | 1.49Å | |
| C34 | C16 | sing | 1.55Å | 1.52Å | |
| C1 | C2 | sing | 1.54Å | 1.47Å | |
| C17 | N19 | sing | 1.35Å | 1.37Å | |
| C17 | C16 | sing | 1.51Å | 1.58Å | |
| C21 | C26 | doub | 1.38Å | 1.36Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.32Å | Aromatic |
| C2 | N15 | sing | 1.47Å | 1.46Å | |
| C16 | N15 | sing | 1.47Å | 1.40Å | |
| C26 | C25 | sing | 1.38Å | 1.30Å | Aromatic |
| O22 | C46 | doub | 1.21Å | 1.14Å | |
| C12 | C46 | sing | 1.51Å | 1.57Å | |
| C12 | C45 | sing | 1.53Å | 1.61Å | |
| C22 | C23 | doub | 1.38Å | 1.34Å | Aromatic |
| C46 | N14 | sing | 1.35Å | 1.32Å | |
| N15 | C13 | sing | 1.35Å | 1.27Å | |
| N14 | C15 | sing | 1.47Å | 1.50Å | |
| C15 | C31 | sing | 1.51Å | 1.43Å | |
| C25 | C24 | doub | 1.40Å | 1.32Å | Aromatic |
| C13 | C45 | sing | 1.51Å | 1.58Å | |
| C13 | O14 | doub | 1.21Å | 1.18Å | |
| C23 | C24 | sing | 1.39Å | 1.34Å | Aromatic |
| C45 | N11 | sing | 1.46Å | 1.35Å | |
| C24 | C27 | sing | 1.48Å | 1.43Å | |
| C31 | C32 | doub | 1.38Å | 1.32Å | Aromatic |
| C31 | C9 | sing | 1.38Å | 1.35Å | Aromatic |
| C32 | C33 | sing | 1.38Å | 1.33Å | Aromatic |
| N11 | S8 | sing | 1.66Å | 1.57Å | |
| C27 | N28 | sing | 1.38Å | 1.28Å | |
| C27 | N29 | doub | 1.30Å | 1.18Å | |
| C6 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.37Å | Aromatic |
| C7 | C35 | sing | 1.38Å | 1.37Å | Aromatic |
| C10 | O9 | sing | 1.43Å | 1.35Å | |
| O1 | S8 | doub | 1.42Å | 1.20Å | |
| C9 | C8 | doub | 1.38Å | 1.31Å | Aromatic |
| C5 | O9 | sing | 1.36Å | 1.34Å | |
| C5 | C4 | doub | 1.39Å | 1.35Å | Aromatic |
| C33 | C44 | doub | 1.40Å | 1.35Å | Aromatic |
| C35 | S8 | sing | 1.76Å | 1.73Å | |
| C35 | C3 | doub | 1.38Å | 1.41Å | Aromatic |
| S8 | O10 | doub | 1.42Å | 1.14Å | |
| C4 | C3 | sing | 1.38Å | 1.30Å | Aromatic |
| C4 | CL | sing | 1.74Å | 1.76Å | |
| C8 | C44 | sing | 1.40Å | 1.37Å | Aromatic |
| C44 | C40 | sing | 1.43Å | 1.21Å | |
| C40 | N63 | trip | 1.14Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H21 | sing | 1.09Å | 1.10Å | |
| C2 | H12 | sing | 1.09Å | 1.10Å | |
| C2 | H22 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H110 | sing | 1.09Å | 1.10Å | |
| C10 | H210 | sing | 1.09Å | 1.10Å | |
| C10 | H310 | sing | 1.09Å | 1.10Å | |
| N11 | HN11 | sing | 0.97Å | 1.00Å | |
| C12 | H112 | sing | 1.09Å | 1.10Å | |
| C12 | H212 | sing | 1.09Å | 1.10Å | |
| N14 | HN14 | sing | 0.97Å | 1.00Å | |
| C15 | H115 | sing | 1.09Å | 1.10Å | |
| C15 | H215 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| N19 | HN19 | sing | 0.97Å | 1.00Å | |
| C20 | H120 | sing | 1.09Å | 1.10Å | |
| C20 | H220 | sing | 1.09Å | 1.10Å | |
| C22 | H22A | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| N28 | H128 | sing | 0.97Å | 1.00Å | |
| N28 | H228 | sing | 0.97Å | 1.00Å | |
| N29 | H129 | sing | 0.97Å | 1.00Å | |
| C32 | H32 | sing | 1.08Å | 1.08Å | |
| C33 | H33 | sing | 1.08Å | 1.08Å | |
| C34 | H134 | sing | 1.09Å | 1.10Å | |
| C34 | H234 | sing | 1.09Å | 1.10Å | |
| C45 | H45 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O18 | C17 | N19 | 120.6° | 119.9° |
| O18 | C17 | C16 | 124.2° | 120.1° |
| N19 | C20 | C21 | 107.2° | 109.5° |
| C20 | N19 | C17 | 124.2° | 120.0° |
| C20 | N19 | HN19 | 117.9° | 120.0° |
| N19 | C20 | H120 | 110.0° | 109.4° |
| N19 | C20 | H220 | 110.0° | 109.4° |
| C20 | C21 | C26 | 123.8° | 119.9° |
| C20 | C21 | C22 | 125.4° | 119.9° |
| C21 | C20 | H120 | 110.0° | 109.5° |
| C21 | C20 | H220 | 110.0° | 109.5° |
| C1 | C34 | C16 | 107.6° | 101.6° |
| C34 | C1 | C2 | 105.6° | 102.9° |
| C34 | C1 | H11 | 110.4° | 110.7° |
| C34 | C1 | H21 | 110.4° | 110.8° |
| C1 | C34 | H134 | 109.9° | 111.0° |
| C1 | C34 | H234 | 109.9° | 111.0° |
| C34 | C16 | C17 | 103.0° | 110.5° |
| C34 | C16 | N15 | 106.0° | 104.8° |
| C34 | C16 | H16 | 113.3° | 110.4° |
| C16 | C34 | H134 | 109.9° | 111.0° |
| C16 | C34 | H234 | 109.9° | 111.0° |
| C1 | C2 | N15 | 107.4° | 107.3° |
| C2 | C1 | H11 | 110.4° | 110.7° |
| C2 | C1 | H21 | 110.4° | 110.8° |
| C1 | C2 | H12 | 110.0° | 109.9° |
| C1 | C2 | H22 | 110.0° | 109.9° |
| N19 | C17 | C16 | 115.0° | 120.0° |
| C17 | N19 | HN19 | 117.9° | 119.9° |
| C17 | C16 | N15 | 105.6° | 110.3° |
| C17 | C16 | H16 | 112.4° | 110.3° |
| C26 | C21 | C22 | 110.7° | 120.3° |
| C21 | C26 | C25 | 124.5° | 120.1° |
| C21 | C26 | H26 | 117.8° | 119.9° |
| C21 | C22 | C23 | 126.1° | 120.1° |
| C21 | C22 | H22A | 116.9° | 120.0° |
| C2 | N15 | C16 | 111.7° | 108.7° |
| C2 | N15 | C13 | 127.3° | 125.7° |
| N15 | C2 | H12 | 110.0° | 109.9° |
| N15 | C2 | H22 | 110.0° | 109.9° |
| C16 | N15 | C13 | 119.2° | 125.7° |
| N15 | C16 | H16 | 115.5° | 110.3° |
| C26 | C25 | C24 | 123.4° | 119.9° |
| C26 | C25 | H25 | 118.3° | 120.1° |
| C25 | C26 | H26 | 117.7° | 119.9° |
| O22 | C46 | C12 | 115.7° | 120.0° |
| O22 | C46 | N14 | 125.0° | 120.0° |
| C46 | C12 | C45 | 114.8° | 109.5° |
| C12 | C46 | N14 | 119.0° | 120.0° |
| C46 | C12 | H112 | 108.1° | 109.5° |
| C46 | C12 | H212 | 108.1° | 109.5° |
| C12 | C45 | C13 | 104.3° | 109.5° |
| C12 | C45 | N11 | 114.7° | 109.5° |
| C45 | C12 | H112 | 108.1° | 109.5° |
| C45 | C12 | H212 | 108.1° | 109.4° |
| C12 | C45 | H45 | 108.0° | 109.5° |
| C22 | C23 | C24 | 120.3° | 119.9° |
| C23 | C22 | H22A | 117.0° | 119.9° |
| C22 | C23 | H23 | 119.8° | 120.1° |
| C46 | N14 | C15 | 130.0° | 120.0° |
| C46 | N14 | HN14 | 115.0° | 120.0° |
| N15 | C13 | C45 | 116.7° | 120.0° |
| N15 | C13 | O14 | 127.4° | 120.0° |
| N14 | C15 | C31 | 116.4° | 109.5° |
| C15 | N14 | HN14 | 115.0° | 120.0° |
| N14 | C15 | H115 | 107.7° | 109.5° |
| N14 | C15 | H215 | 107.7° | 109.4° |
| C15 | C31 | C32 | 120.1° | 119.8° |
| C15 | C31 | C9 | 123.7° | 119.8° |
| C31 | C15 | H115 | 107.7° | 109.5° |
| C31 | C15 | H215 | 107.7° | 109.5° |
| C25 | C24 | C23 | 114.8° | 119.7° |
| C25 | C24 | C27 | 124.5° | 120.1° |
| C24 | C25 | H25 | 118.3° | 120.0° |
| C45 | C13 | O14 | 115.9° | 120.0° |
| C13 | C45 | N11 | 109.4° | 109.5° |
| C13 | C45 | H45 | 108.3° | 109.5° |
| C23 | C24 | C27 | 120.7° | 120.2° |
| C24 | C23 | H23 | 119.8° | 120.0° |
| C45 | N11 | S8 | 120.0° | 120.0° |
| C45 | N11 | HN11 | 106.8° | 120.0° |
| N11 | C45 | H45 | 111.7° | 109.5° |
| C24 | C27 | N28 | 120.7° | 120.0° |
| C24 | C27 | N29 | 120.8° | 120.0° |
| C32 | C31 | C9 | 116.1° | 120.3° |
| C31 | C32 | C33 | 117.7° | 120.2° |
| C31 | C32 | H32 | 121.1° | 119.9° |
| C31 | C9 | C8 | 129.0° | 120.1° |
| C31 | C9 | H9 | 115.5° | 120.0° |
| C32 | C33 | C44 | 124.9° | 119.8° |
| C33 | C32 | H32 | 121.1° | 119.9° |
| C32 | C33 | H33 | 117.5° | 120.1° |
| N11 | S8 | O1 | 97.7° | 106.4° |
| N11 | S8 | C35 | 106.3° | 107.2° |
| N11 | S8 | O10 | 114.4° | 106.4° |
| S8 | N11 | HN11 | 106.8° | 120.0° |
| N28 | C27 | N29 | 118.5° | 120.0° |
| C27 | N28 | H128 | 120.0° | 120.0° |
| C27 | N28 | H228 | 120.0° | 120.0° |
| C27 | N29 | H129 | 112.0° | 120.0° |
| C7 | C6 | C5 | 119.1° | 119.9° |
| C6 | C7 | C35 | 121.9° | 120.1° |
| C7 | C6 | H6 | 120.5° | 120.0° |
| C6 | C7 | H7 | 119.1° | 120.0° |
| C6 | C5 | O9 | 121.9° | 120.0° |
| C6 | C5 | C4 | 117.1° | 119.9° |
| C5 | C6 | H6 | 120.4° | 120.0° |
| C7 | C35 | S8 | 123.2° | 120.0° |
| C7 | C35 | C3 | 116.2° | 120.1° |
| C35 | C7 | H7 | 119.0° | 119.9° |
| C10 | O9 | C5 | 119.6° | 117.0° |
| O9 | C10 | H110 | 109.5° | 109.5° |
| O9 | C10 | H210 | 109.5° | 109.4° |
| O9 | C10 | H310 | 109.5° | 109.4° |
| O1 | S8 | C35 | 101.3° | 106.4° |
| O1 | S8 | O10 | 127.1° | 123.2° |
| C9 | C8 | C44 | 113.9° | 119.8° |
| C9 | C8 | H8 | 123.0° | 120.1° |
| C8 | C9 | H9 | 115.5° | 119.9° |
| O9 | C5 | C4 | 120.9° | 120.1° |
| C5 | C4 | C3 | 125.5° | 119.9° |
| C5 | C4 | CL | 116.6° | 120.0° |
| C33 | C44 | C8 | 118.0° | 119.7° |
| C33 | C44 | C40 | 118.9° | 120.1° |
| C44 | C33 | H33 | 117.6° | 120.1° |
| S8 | C35 | C3 | 120.3° | 120.0° |
| C35 | S8 | O10 | 107.8° | 106.4° |
| C35 | C3 | C4 | 120.0° | 120.0° |
| C35 | C3 | H3 | 120.0° | 120.0° |
| C3 | C4 | CL | 117.9° | 120.0° |
| C4 | C3 | H3 | 120.0° | 120.0° |
| C8 | C44 | C40 | 123.0° | 120.1° |
| C44 | C8 | H8 | 123.0° | 120.1° |
| C44 | C40 | N63 | 173.0° | 180.0° |
| H11 | C1 | H21 | 109.5° | 110.7° |
| H12 | C2 | H22 | 109.5° | 110.0° |
| H110 | C10 | H210 | 109.4° | 109.4° |
| H110 | C10 | H310 | 109.4° | 109.5° |
| H210 | C10 | H310 | 109.5° | 109.5° |
| H112 | C12 | H212 | 109.5° | 109.5° |
| H115 | C15 | H215 | 109.5° | 109.5° |
| H120 | C20 | H220 | 109.5° | 109.5° |
| H128 | N28 | H228 | 120.0° | 120.0° |
| H134 | C34 | H234 | 109.5° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O18 | C17 | N19 | C20 | 6.0° | 0.0° |
| O18 | C17 | C16 | C34 | 63.4° | 89.5° |
| O18 | C17 | N19 | C16 | 174.8° | 180.0° |
| O18 | C17 | C16 | N15 | 47.6° | 26.0° |
| O18 | C17 | C16 | H16 | 174.3° | 148.1° |
| O18 | C17 | N19 | HN19 | 174.0° | 180.0° |
| N19 | C20 | C21 | H120 | 119.6° | 120.0° |
| N19 | C20 | C21 | H220 | 119.6° | 120.0° |
| C20 | N19 | C17 | HN19 | 180.0° | 180.0° |
| C20 | N19 | C17 | C16 | 179.3° | 180.0° |
| N19 | C20 | C21 | C26 | 103.2° | 89.9° |
| N19 | C20 | C21 | C22 | 72.7° | 89.7° |
| N19 | C20 | H120 | H220 | 121.0° | 120.0° |
| C21 | C20 | N19 | C17 | 114.4° | 180.0° |
| C20 | C21 | C26 | C22 | 176.4° | 179.7° |
| C20 | C21 | C26 | C25 | 179.2° | 179.7° |
| C20 | C21 | C22 | C23 | 178.3° | 180.0° |
| C21 | C20 | N19 | HN19 | 65.7° | 0.0° |
| C21 | C20 | H120 | H220 | 121.1° | 120.0° |
| C20 | C21 | C22 | H22A | 1.7° | 0.0° |
| C20 | C21 | C26 | H26 | 0.8° | 0.1° |
| C1 | C34 | C16 | H134 | 119.7° | 118.1° |
| C1 | C34 | C16 | H234 | 119.7° | 118.1° |
| C34 | C1 | C2 | H11 | 119.4° | 118.3° |
| C34 | C1 | C2 | H21 | 119.4° | 118.5° |
| C1 | C34 | C16 | C17 | 115.8° | 155.9° |
| C34 | C1 | C2 | N15 | 12.8° | 22.2° |
| C1 | C34 | C16 | N15 | 5.1° | 37.0° |
| C34 | C1 | H11 | H21 | 121.8° | 123.3° |
| C34 | C1 | C2 | H12 | 106.9° | 97.2° |
| C34 | C1 | C2 | H22 | 132.4° | 141.6° |
| C1 | C34 | C16 | H16 | 122.6° | 81.8° |
| C1 | C34 | H134 | H234 | 120.9° | 123.9° |
| C16 | C34 | C1 | C2 | 11.0° | 35.5° |
| C34 | C16 | C17 | N19 | 111.2° | 90.5° |
| C34 | C16 | C17 | N15 | 111.0° | 115.4° |
| C34 | C16 | C17 | H16 | 122.3° | 122.4° |
| C34 | C16 | N15 | C2 | 3.1° | 24.2° |
| C34 | C16 | N15 | H16 | 126.3° | 118.9° |
| C34 | C16 | N15 | C13 | 169.1° | 155.9° |
| C16 | C34 | C1 | H11 | 130.4° | 82.8° |
| C16 | C34 | C1 | H21 | 108.4° | 154.0° |
| C16 | C34 | H134 | H234 | 120.8° | 123.9° |
| C1 | C2 | N15 | H12 | 119.7° | 119.4° |
| C1 | C2 | N15 | H22 | 119.7° | 119.4° |
| C1 | C2 | N15 | C16 | 10.2° | 1.1° |
| C1 | C2 | N15 | C13 | 174.8° | 179.0° |
| C2 | C1 | H11 | H21 | 121.8° | 123.2° |
| C1 | C2 | H12 | H22 | 121.0° | 121.1° |
| C2 | C1 | C34 | H134 | 130.7° | 153.6° |
| C2 | C1 | C34 | H234 | 108.7° | 82.6° |
| N19 | C17 | C16 | N15 | 137.8° | 154.0° |
| N19 | C17 | C16 | H16 | 11.1° | 31.9° |
| C17 | N19 | C20 | H120 | 126.0° | 60.0° |
| C17 | N19 | C20 | H220 | 5.3° | 60.0° |
| C17 | C16 | N15 | C2 | 105.8° | 143.1° |
| C17 | C16 | N15 | H16 | 124.8° | 122.2° |
| C17 | C16 | N15 | C13 | 60.2° | 37.0° |
| C16 | C17 | N19 | HN19 | 0.8° | 0.0° |
| C17 | C16 | C34 | H134 | 124.5° | 86.0° |
| C17 | C16 | C34 | H234 | 3.9° | 37.8° |
| C21 | C26 | C25 | H26 | 180.0° | 179.6° |
| C26 | C21 | C22 | C23 | 2.0° | 0.3° |
| C21 | C26 | C25 | C24 | 1.3° | 0.6° |
| C26 | C21 | C20 | H120 | 16.5° | 30.0° |
| C26 | C21 | C20 | H220 | 137.2° | 150.1° |
| C26 | C21 | C22 | H22A | 178.0° | 179.7° |
| C21 | C26 | C25 | H25 | 178.7° | 179.7° |
| C22 | C21 | C26 | C25 | 2.8° | 0.6° |
| C21 | C22 | C23 | H22A | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.4° | 0.0° |
| C22 | C21 | C20 | H120 | 167.7° | 150.3° |
| C22 | C21 | C20 | H220 | 47.0° | 30.3° |
| C21 | C22 | C23 | H23 | 179.6° | 179.9° |
| C22 | C21 | C26 | H26 | 177.2° | 179.7° |
| C2 | N15 | C16 | C13 | 166.0° | 180.0° |
| C2 | N15 | C13 | C45 | 3.1° | 5.4° |
| C2 | N15 | C13 | O14 | 176.6° | 174.6° |
| N15 | C2 | C1 | H11 | 132.1° | 96.1° |
| N15 | C2 | C1 | H21 | 106.6° | 140.7° |
| N15 | C2 | H12 | H22 | 121.0° | 121.1° |
| C2 | N15 | C16 | H16 | 129.4° | 94.7° |
| C16 | N15 | C13 | C45 | 166.7° | 174.5° |
| C16 | N15 | C13 | O14 | 13.0° | 5.5° |
| C16 | N15 | C2 | H12 | 109.5° | 120.5° |
| C16 | N15 | C2 | H22 | 129.9° | 118.3° |
| N15 | C16 | C34 | H134 | 124.8° | 155.1° |
| N15 | C16 | C34 | H234 | 114.6° | 81.1° |
| C26 | C25 | C24 | H25 | 180.0° | 179.7° |
| C26 | C25 | C24 | C23 | 1.4° | 0.3° |
| C26 | C25 | C24 | C27 | 179.7° | 179.7° |
| O22 | C46 | C12 | N14 | 173.4° | 180.0° |
| O22 | C46 | C12 | C45 | 74.4° | 4.2° |
| O22 | C46 | N14 | C15 | 6.4° | 0.0° |
| O22 | C46 | C12 | H112 | 46.4° | 115.8° |
| O22 | C46 | C12 | H212 | 164.9° | 124.1° |
| O22 | C46 | N14 | HN14 | 173.6° | 180.0° |
| C46 | C12 | C45 | H112 | 120.8° | 120.0° |
| C46 | C12 | C45 | H212 | 120.8° | 120.0° |
| C12 | C46 | N14 | C15 | 179.1° | 180.0° |
| C46 | C12 | C45 | C13 | 169.4° | 173.6° |
| C46 | C12 | C45 | N11 | 49.7° | 66.4° |
| C46 | C12 | H112 | H212 | 117.6° | 120.0° |
| C12 | C46 | N14 | HN14 | 0.9° | 0.0° |
| C46 | C12 | C45 | H45 | 75.5° | 53.6° |
| C45 | C12 | C46 | N14 | 99.0° | 175.8° |
| C12 | C45 | C13 | N15 | 86.5° | 80.0° |
| C12 | C45 | C13 | N11 | 123.2° | 120.0° |
| C12 | C45 | C13 | H45 | 114.9° | 120.0° |
| C12 | C45 | C13 | O14 | 93.2° | 100.0° |
| C12 | C45 | N11 | H45 | 123.2° | 120.0° |
| C12 | C45 | N11 | S8 | 128.3° | 146.2° |
| C12 | C45 | N11 | HN11 | 110.2° | 33.9° |
| C45 | C12 | H112 | H212 | 117.6° | 120.0° |
| C22 | C23 | C24 | C25 | 2.2° | 0.0° |
| C22 | C23 | C24 | H23 | 180.0° | 179.9° |
| C22 | C23 | C24 | C27 | 178.9° | 179.9° |
| C46 | N14 | C15 | HN14 | 180.0° | 180.0° |
| C46 | N14 | C15 | C31 | 122.7° | 180.0° |
| N14 | C46 | C12 | H112 | 140.2° | 64.2° |
| N14 | C46 | C12 | H212 | 21.8° | 55.8° |
| C46 | N14 | C15 | H115 | 116.3° | 60.0° |
| C46 | N14 | C15 | H215 | 1.7° | 60.0° |
| N15 | C13 | C45 | O14 | 179.8° | 180.0° |
| N15 | C13 | C45 | N11 | 150.3° | 160.0° |
| C13 | N15 | C2 | H12 | 55.1° | 59.6° |
| C13 | N15 | C2 | H22 | 65.5° | 61.6° |
| C13 | N15 | C16 | H16 | 64.6° | 85.2° |
| N15 | C13 | C45 | H45 | 28.3° | 40.0° |
| N14 | C15 | C31 | H115 | 121.0° | 120.0° |
| N14 | C15 | C31 | H215 | 121.0° | 119.9° |
| N14 | C15 | C31 | C32 | 131.0° | 90.0° |
| N14 | C15 | C31 | C9 | 53.2° | 90.0° |
| N14 | C15 | H115 | H215 | 116.8° | 119.9° |
| C15 | C31 | C32 | C9 | 176.1° | 179.9° |
| C15 | C31 | C32 | C33 | 179.8° | 180.0° |
| C15 | C31 | C9 | C8 | 176.8° | 180.0° |
| C15 | C31 | C9 | H9 | 3.2° | 0.1° |
| C31 | C15 | N14 | HN14 | 57.2° | 0.0° |
| C31 | C15 | H115 | H215 | 116.9° | 120.1° |
| C15 | C31 | C32 | H32 | 0.2° | 0.0° |
| C25 | C24 | C23 | C27 | 179.0° | 180.0° |
| C25 | C24 | C27 | N28 | 157.1° | 0.0° |
| C25 | C24 | C27 | N29 | 20.0° | 180.0° |
| C25 | C24 | C23 | H23 | 177.9° | 179.9° |
| C24 | C25 | C26 | H26 | 178.7° | 179.8° |
| C13 | C45 | N11 | H45 | 120.0° | 120.0° |
| C13 | C45 | N11 | S8 | 114.9° | 93.8° |
| C13 | C45 | N11 | HN11 | 6.6° | 86.1° |
| C13 | C45 | C12 | H112 | 69.9° | 66.4° |
| C13 | C45 | C12 | H212 | 48.6° | 53.6° |
| O14 | C13 | C45 | N11 | 29.9° | 20.0° |
| O14 | C13 | C45 | H45 | 151.9° | 140.0° |
| C23 | C24 | C27 | N28 | 24.0° | 180.0° |
| C23 | C24 | C27 | N29 | 158.9° | 0.0° |
| C24 | C23 | C22 | H22A | 179.6° | 180.0° |
| C23 | C24 | C25 | H25 | 178.6° | 180.0° |
| C45 | N11 | S8 | HN11 | 121.4° | 179.9° |
| C45 | N11 | S8 | O1 | 58.4° | 175.8° |
| C45 | N11 | S8 | C35 | 45.9° | 62.2° |
| C45 | N11 | S8 | O10 | 164.7° | 51.3° |
| N11 | C45 | C12 | H112 | 170.5° | 53.6° |
| N11 | C45 | C12 | H212 | 71.1° | 173.6° |
| C24 | C27 | N28 | N29 | 177.2° | 180.0° |
| C27 | C24 | C23 | H23 | 1.1° | 0.0° |
| C27 | C24 | C25 | H25 | 0.3° | 0.0° |
| C24 | C27 | N28 | H128 | 177.2° | 0.0° |
| C24 | C27 | N28 | H228 | 2.8° | 180.0° |
| C24 | C27 | N29 | H129 | 177.1° | 180.0° |
| C31 | C32 | C33 | H32 | 180.0° | 180.0° |
| C32 | C31 | C9 | C8 | 7.2° | 0.1° |
| C31 | C32 | C33 | C44 | 2.1° | 0.0° |
| C32 | C31 | C9 | H9 | 172.8° | 180.0° |
| C32 | C31 | C15 | H115 | 10.0° | 30.0° |
| C32 | C31 | C15 | H215 | 108.0° | 150.0° |
| C31 | C32 | C33 | H33 | 178.0° | 180.0° |
| C9 | C31 | C32 | C33 | 4.0° | 0.0° |
| C31 | C9 | C8 | H9 | 180.0° | 179.9° |
| C31 | C9 | C8 | C44 | 7.1° | 0.1° |
| C31 | C9 | C8 | H8 | 172.9° | 179.8° |
| C9 | C31 | C15 | H115 | 174.2° | 149.9° |
| C9 | C31 | C15 | H215 | 67.8° | 29.9° |
| C9 | C31 | C32 | H32 | 176.0° | 180.0° |
| C32 | C33 | C44 | H33 | 180.0° | 180.0° |
| C32 | C33 | C44 | C8 | 2.0° | 0.0° |
| C32 | C33 | C44 | C40 | 178.2° | 179.7° |
| N11 | S8 | C35 | C7 | 82.1° | 90.0° |
| N11 | S8 | O1 | C35 | 108.4° | 114.1° |
| N11 | S8 | O1 | O10 | 128.7° | 122.9° |
| N11 | S8 | C35 | O10 | 123.1° | 113.5° |
| N11 | S8 | C35 | C3 | 90.5° | 90.5° |
| S8 | N11 | C45 | H45 | 5.1° | 26.2° |
| C27 | N28 | H128 | H228 | 180.0° | 180.0° |
| N28 | C27 | N29 | H129 | 0.0° | 0.0° |
| N29 | C27 | N28 | H128 | 0.0° | 180.0° |
| N29 | C27 | N28 | H228 | 180.0° | 0.0° |
| C7 | C6 | C5 | H6 | 180.0° | 179.7° |
| C6 | C7 | C35 | H7 | 180.0° | 179.7° |
| C7 | C6 | C5 | O9 | 176.0° | 180.0° |
| C7 | C6 | C5 | C4 | 0.2° | 0.0° |
| C6 | C7 | C35 | S8 | 177.8° | 180.0° |
| C6 | C7 | C35 | C3 | 4.9° | 0.6° |
| C5 | C6 | C7 | C35 | 3.7° | 0.3° |
| C6 | C5 | O9 | C10 | 4.5° | 0.0° |
| C6 | C5 | O9 | C4 | 175.7° | 180.0° |
| C6 | C5 | C4 | C3 | 2.1° | 0.0° |
| C6 | C5 | C4 | CL | 176.9° | 180.0° |
| C5 | C6 | C7 | H7 | 176.3° | 180.0° |
| C7 | C35 | S8 | O1 | 19.5° | 23.5° |
| C7 | C35 | S8 | C3 | 172.7° | 179.4° |
| C7 | C35 | S8 | O10 | 154.8° | 156.4° |
| C7 | C35 | C3 | C4 | 2.7° | 0.6° |
| C7 | C35 | C3 | H3 | 177.3° | 179.7° |
| C35 | C7 | C6 | H6 | 176.3° | 180.0° |
| C10 | O9 | C5 | C4 | 179.8° | 180.0° |
| O9 | C10 | H110 | H210 | 120.0° | 119.9° |
| O9 | C10 | H110 | H310 | 120.0° | 120.0° |
| O9 | C10 | H210 | H310 | 120.0° | 120.0° |
| O1 | S8 | C35 | O10 | 135.3° | 132.9° |
| O1 | S8 | C35 | C3 | 167.8° | 155.9° |
| O1 | S8 | N11 | HN11 | 179.8° | 4.2° |
| C9 | C8 | C44 | C33 | 4.0° | 0.1° |
| C9 | C8 | C44 | H8 | 180.0° | 179.6° |
| C9 | C8 | C44 | C40 | 180.0° | 179.7° |
| O9 | C5 | C4 | C3 | 173.8° | 180.0° |
| O9 | C5 | C4 | CL | 7.2° | 0.0° |
| O9 | C5 | C6 | H6 | 4.0° | 0.3° |
| C5 | O9 | C10 | H110 | 180.0° | 60.0° |
| C5 | O9 | C10 | H210 | 60.0° | 180.0° |
| C5 | O9 | C10 | H310 | 60.0° | 60.0° |
| C5 | C4 | C3 | C35 | 0.8° | 0.3° |
| C5 | C4 | C3 | CL | 179.0° | 180.0° |
| C5 | C4 | C3 | H3 | 179.2° | 180.0° |
| C4 | C5 | C6 | H6 | 179.8° | 179.7° |
| C33 | C44 | C8 | C40 | 176.0° | 179.7° |
| C33 | C44 | C40 | N63 | 100.7° | 142.8° |
| C33 | C44 | C8 | H8 | 176.0° | 179.7° |
| C44 | C33 | C32 | H32 | 178.0° | 180.0° |
| S8 | C35 | C3 | C4 | 175.8° | 180.0° |
| S8 | C35 | C3 | H3 | 4.2° | 0.3° |
| S8 | C35 | C7 | H7 | 2.2° | 0.3° |
| C35 | S8 | N11 | HN11 | 75.5° | 117.7° |
| C3 | C35 | S8 | O10 | 32.6° | 23.0° |
| C35 | C3 | C4 | H3 | 180.0° | 179.6° |
| C35 | C3 | C4 | CL | 178.2° | 179.7° |
| C3 | C35 | C7 | H7 | 175.1° | 179.7° |
| O10 | S8 | N11 | HN11 | 43.3° | 128.7° |
| CL | C4 | C3 | H3 | 1.8° | 0.1° |
| C8 | C44 | C40 | N63 | 75.2° | 36.9° |
| C44 | C8 | C9 | H9 | 172.9° | 180.0° |
| C8 | C44 | C33 | H33 | 178.0° | 180.0° |
| C40 | C44 | C8 | H8 | 0.0° | 0.0° |
| C40 | C44 | C33 | H33 | 1.9° | 0.2° |
| H11 | C1 | C2 | H12 | 12.5° | 144.4° |
| H11 | C1 | C2 | H22 | 108.2° | 23.3° |
| H11 | C1 | C34 | H134 | 109.9° | 35.2° |
| H11 | C1 | C34 | H234 | 10.7° | 159.0° |
| H21 | C1 | C2 | H12 | 133.7° | 21.3° |
| H21 | C1 | C2 | H22 | 13.0° | 99.9° |
| H21 | C1 | C34 | H134 | 11.4° | 88.0° |
| H21 | C1 | C34 | H234 | 131.9° | 35.9° |
| H6 | C6 | C7 | H7 | 3.7° | 0.3° |
| H8 | C8 | C9 | H9 | 7.1° | 0.4° |
| H110 | C10 | H210 | H310 | 120.0° | 120.1° |
| HN11 | N11 | C45 | H45 | 126.6° | 153.9° |
| H112 | C12 | C45 | H45 | 45.3° | 173.6° |
| H212 | C12 | C45 | H45 | 163.7° | 66.4° |
| HN14 | N14 | C15 | H115 | 63.8° | 120.0° |
| HN14 | N14 | C15 | H215 | 178.3° | 120.0° |
| H16 | C16 | C34 | H134 | 2.8° | 36.3° |
| H16 | C16 | C34 | H234 | 117.7° | 160.1° |
| HN19 | N19 | C20 | H120 | 54.0° | 120.0° |
| HN19 | N19 | C20 | H220 | 174.7° | 120.0° |
| H22A | C22 | C23 | H23 | 0.4° | 0.1° |
| H25 | C25 | C26 | H26 | 1.3° | 0.1° |
| H32 | C32 | C33 | H33 | 2.0° | 0.0° |
