I54
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N28 | C27 | sing | 1.47Å | 1.53Å | |
| N28 | C29 | sing | 1.35Å | 1.34Å | |
| O30 | C29 | doub | 1.21Å | 1.21Å | |
| C27 | C26 | sing | 1.55Å | 1.59Å | |
| C29 | C25 | sing | 1.51Å | 1.51Å | |
| C26 | C25 | sing | 1.55Å | 1.50Å | |
| C25 | C24 | sing | 1.53Å | 1.57Å | |
| C24 | C20 | sing | 1.53Å | 1.55Å | |
| O22 | C21 | sing | 1.43Å | 1.21Å | |
| C5 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C20 | sing | 1.53Å | 1.52Å | |
| C20 | N19 | sing | 1.46Å | 1.46Å | |
| CL1 | C6 | sing | 1.74Å | 1.69Å | |
| C4 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| N19 | C17 | sing | 1.35Å | 1.32Å | |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C7 | sing | 1.51Å | 1.57Å | |
| O18 | C17 | doub | 1.21Å | 1.20Å | |
| C17 | C12 | sing | 1.51Å | 1.52Å | |
| O10 | C9 | doub | 1.22Å | 1.21Å | |
| C7 | O8 | sing | 1.45Å | 1.45Å | |
| C9 | O8 | sing | 1.35Å | 1.32Å | |
| C9 | N11 | sing | 1.35Å | 1.33Å | |
| C12 | N11 | sing | 1.46Å | 1.45Å | |
| C12 | C13 | sing | 1.53Å | 1.55Å | |
| C13 | C14 | sing | 1.53Å | 1.57Å | |
| C16 | C14 | sing | 1.53Å | 1.52Å | |
| C14 | C15 | sing | 1.53Å | 1.54Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C20 | H17 | sing | 1.09Å | 1.10Å | |
| C21 | H18 | sing | 1.09Å | 1.10Å | |
| C24 | H19 | sing | 1.09Å | 1.10Å | |
| C24 | H20 | sing | 1.09Å | 1.10Å | |
| C25 | H21 | sing | 1.09Å | 1.10Å | |
| C26 | H22 | sing | 1.09Å | 1.10Å | |
| C26 | H23 | sing | 1.09Å | 1.10Å | |
| C27 | H24 | sing | 1.09Å | 1.10Å | |
| C27 | H25 | sing | 1.09Å | 1.10Å | |
| N11 | H26 | sing | 0.97Å | 1.00Å | |
| N19 | H27 | sing | 0.97Å | 1.00Å | |
| N28 | H28 | sing | 0.97Å | 1.00Å | |
| C21 | S1 | sing | 1.81Å | 69.23Å | |
| S1 | O3 | doub | 1.42Å | 0.00Å | |
| S1 | O1 | doub | 1.42Å | 0.00Å | |
| S1 | O2 | sing | 1.52Å | 0.00Å | |
| O22 | H29 | sing | 0.97Å | 0.95Å | |
| O2 | H30 | sing | 0.97Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C27 | N28 | C29 | 111.2° | 111.3° |
| N28 | C27 | C26 | 103.2° | 105.5° |
| N28 | C27 | H24 | 111.0° | 110.2° |
| N28 | C27 | H25 | 111.0° | 110.3° |
| C27 | N28 | H28 | 124.4° | 124.4° |
| N28 | C29 | O30 | 124.8° | 125.1° |
| N28 | C29 | C25 | 109.5° | 110.0° |
| C29 | N28 | H28 | 124.4° | 124.3° |
| O30 | C29 | C25 | 125.7° | 124.9° |
| C27 | C26 | C25 | 101.7° | 101.7° |
| C27 | C26 | H22 | 111.4° | 110.9° |
| C27 | C26 | H23 | 111.4° | 111.0° |
| C26 | C27 | H24 | 111.0° | 110.2° |
| C26 | C27 | H25 | 111.0° | 110.2° |
| C29 | C25 | C26 | 107.6° | 104.3° |
| C29 | C25 | C24 | 110.3° | 110.5° |
| C29 | C25 | H21 | 110.1° | 110.6° |
| C26 | C25 | C24 | 109.6° | 110.5° |
| C26 | C25 | H21 | 110.1° | 110.5° |
| C25 | C26 | H22 | 111.4° | 111.0° |
| C25 | C26 | H23 | 111.4° | 111.0° |
| C25 | C24 | C20 | 110.0° | 109.5° |
| C25 | C24 | H19 | 109.3° | 109.5° |
| C25 | C24 | H20 | 109.3° | 109.5° |
| C24 | C25 | H21 | 109.1° | 110.4° |
| C24 | C20 | C21 | 109.9° | 109.5° |
| C24 | C20 | N19 | 111.2° | 109.5° |
| C24 | C20 | H17 | 108.0° | 109.5° |
| C20 | C24 | H19 | 109.4° | 109.5° |
| C20 | C24 | H20 | 109.4° | 109.4° |
| O22 | C21 | C20 | 119.5° | 109.5° |
| O22 | C21 | H18 | 105.3° | 109.5° |
| O22 | C21 | S1 | 45.9° | 109.5° |
| C21 | O22 | H29 | 109.5° | 114.0° |
| C4 | C5 | C6 | 120.1° | 119.9° |
| C5 | C4 | C3 | 119.7° | 120.1° |
| C5 | C4 | H3 | 120.1° | 120.0° |
| C4 | C5 | H4 | 119.9° | 120.0° |
| C5 | C6 | CL1 | 119.2° | 120.0° |
| C5 | C6 | C1 | 120.4° | 120.0° |
| C6 | C5 | H4 | 119.9° | 120.0° |
| C21 | C20 | N19 | 110.1° | 109.5° |
| C21 | C20 | H17 | 108.3° | 109.5° |
| C20 | C21 | H18 | 102.2° | 109.5° |
| C20 | C21 | S1 | 81.8° | 109.5° |
| C20 | N19 | C17 | 119.2° | 120.0° |
| N19 | C20 | H17 | 109.2° | 109.5° |
| C20 | N19 | H27 | 120.4° | 120.0° |
| CL1 | C6 | C1 | 120.3° | 120.0° |
| C4 | C3 | C2 | 120.1° | 120.0° |
| C4 | C3 | H2 | 120.0° | 120.0° |
| C3 | C4 | H3 | 120.1° | 120.0° |
| C6 | C1 | C2 | 119.0° | 120.0° |
| C6 | C1 | C7 | 119.6° | 120.0° |
| N19 | C17 | O18 | 120.8° | 120.0° |
| N19 | C17 | C12 | 119.5° | 120.0° |
| C17 | N19 | H27 | 120.4° | 120.0° |
| C3 | C2 | C1 | 120.6° | 120.0° |
| C3 | C2 | H1 | 119.7° | 120.0° |
| C2 | C3 | H2 | 120.0° | 120.0° |
| C2 | C1 | C7 | 121.3° | 120.0° |
| C1 | C2 | H1 | 119.7° | 120.1° |
| C1 | C7 | O8 | 113.3° | 109.5° |
| C1 | C7 | H5 | 108.5° | 109.5° |
| C1 | C7 | H6 | 108.5° | 109.5° |
| O18 | C17 | C12 | 119.7° | 120.0° |
| C17 | C12 | N11 | 110.6° | 109.5° |
| C17 | C12 | C13 | 105.7° | 109.5° |
| C17 | C12 | H7 | 110.5° | 109.5° |
| O10 | C9 | O8 | 120.3° | 119.9° |
| O10 | C9 | N11 | 121.9° | 120.0° |
| C7 | O8 | C9 | 114.9° | 117.1° |
| O8 | C7 | H5 | 108.5° | 109.5° |
| O8 | C7 | H6 | 108.5° | 109.4° |
| O8 | C9 | N11 | 117.7° | 120.0° |
| C9 | N11 | C12 | 123.6° | 120.0° |
| C9 | N11 | H26 | 118.2° | 120.0° |
| N11 | C12 | C13 | 108.3° | 109.5° |
| N11 | C12 | H7 | 111.5° | 109.4° |
| C12 | N11 | H26 | 118.2° | 120.0° |
| C12 | C13 | C14 | 108.2° | 109.5° |
| C13 | C12 | H7 | 110.1° | 109.5° |
| C12 | C13 | H8 | 109.8° | 109.4° |
| C12 | C13 | H9 | 109.8° | 109.4° |
| C13 | C14 | C16 | 108.4° | 109.5° |
| C13 | C14 | C15 | 107.7° | 109.5° |
| C14 | C13 | H8 | 109.8° | 109.5° |
| C14 | C13 | H9 | 109.8° | 109.5° |
| C13 | C14 | H10 | 109.8° | 109.5° |
| C16 | C14 | C15 | 110.5° | 109.5° |
| C16 | C14 | H10 | 110.4° | 109.5° |
| C14 | C16 | H14 | 109.5° | 109.5° |
| C14 | C16 | H15 | 109.5° | 109.5° |
| C14 | C16 | H16 | 109.5° | 109.5° |
| C15 | C14 | H10 | 110.1° | 109.5° |
| C14 | C15 | H11 | 109.5° | 109.5° |
| C14 | C15 | H12 | 109.5° | 109.5° |
| C14 | C15 | H13 | 109.5° | 109.5° |
| H5 | C7 | H6 | 109.5° | 109.4° |
| H8 | C13 | H9 | 109.4° | 109.5° |
| H11 | C15 | H12 | 109.5° | 109.5° |
| H11 | C15 | H13 | 109.5° | 109.5° |
| H12 | C15 | H13 | 109.5° | 109.5° |
| H14 | C16 | H15 | 109.5° | 109.5° |
| H14 | C16 | H16 | 109.5° | 109.4° |
| H15 | C16 | H16 | 109.5° | 109.5° |
| H18 | C21 | S1 | 90.3° | 109.5° |
| H19 | C24 | H20 | 109.5° | 109.4° |
| H22 | C26 | H23 | 109.5° | 110.9° |
| H24 | C27 | H25 | 109.4° | 110.2° |
| C21 | S1 | O3 | 90.0° | 110.5° |
| C21 | S1 | O1 | 90.0° | 110.6° |
| C21 | S1 | O2 | 90.0° | 104.4° |
| O3 | S1 | O1 | 90.0° | 121.0° |
| O3 | S1 | O2 | 90.0° | 104.2° |
| O1 | S1 | O2 | 90.0° | 104.3° |
| S1 | O2 | H30 | 90.0° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C27 | N28 | C29 | H28 | 180.0° | 179.9° |
| C27 | N28 | C29 | O30 | 180.0° | 179.5° |
| N28 | C27 | C26 | H24 | 119.0° | 119.0° |
| N28 | C27 | C26 | H25 | 119.0° | 119.1° |
| C27 | N28 | C29 | C25 | 1.1° | 0.5° |
| N28 | C27 | C26 | C25 | 23.7° | 25.4° |
| N28 | C27 | C26 | H22 | 142.5° | 92.7° |
| N28 | C27 | C26 | H23 | 95.0° | 143.5° |
| N28 | C27 | H24 | H25 | 122.8° | 122.0° |
| N28 | C29 | O30 | C25 | 178.8° | 180.0° |
| C29 | N28 | C27 | C26 | 14.7° | 17.1° |
| N28 | C29 | C25 | C26 | 17.7° | 16.2° |
| N28 | C29 | C25 | C24 | 137.2° | 134.9° |
| N28 | C29 | C25 | H21 | 102.3° | 102.6° |
| C29 | N28 | C27 | H24 | 104.3° | 136.1° |
| C29 | N28 | C27 | H25 | 133.7° | 101.9° |
| O30 | C29 | C25 | C26 | 163.4° | 163.8° |
| O30 | C29 | C25 | C24 | 43.9° | 45.1° |
| O30 | C29 | C25 | H21 | 76.6° | 77.4° |
| O30 | C29 | N28 | H28 | 0.0° | 0.4° |
| C27 | C26 | C25 | C29 | 25.2° | 24.8° |
| C27 | C26 | C25 | H22 | 118.8° | 118.1° |
| C27 | C26 | C25 | H23 | 118.7° | 118.1° |
| C27 | C26 | C25 | C24 | 145.2° | 143.5° |
| C27 | C26 | C25 | H21 | 94.8° | 94.1° |
| C27 | C26 | H22 | H23 | 123.6° | 123.8° |
| C26 | C27 | H24 | H25 | 122.9° | 121.9° |
| C26 | C27 | N28 | H28 | 165.3° | 163.0° |
| C29 | C25 | C26 | C24 | 119.9° | 118.7° |
| C29 | C25 | C26 | H21 | 120.0° | 118.8° |
| C29 | C25 | C24 | H21 | 121.0° | 122.6° |
| C29 | C25 | C24 | C20 | 178.3° | 179.0° |
| C29 | C25 | C24 | H19 | 61.6° | 59.0° |
| C29 | C25 | C24 | H20 | 58.2° | 61.0° |
| C29 | C25 | C26 | H22 | 144.0° | 93.3° |
| C29 | C25 | C26 | H23 | 93.5° | 142.9° |
| C25 | C29 | N28 | H28 | 178.9° | 179.6° |
| C26 | C25 | C24 | H21 | 120.7° | 122.5° |
| C26 | C25 | C24 | C20 | 63.4° | 66.1° |
| C26 | C25 | C24 | H19 | 56.6° | 173.9° |
| C26 | C25 | C24 | H20 | 176.5° | 53.9° |
| C25 | C26 | H22 | H23 | 123.6° | 123.9° |
| C25 | C26 | C27 | H24 | 95.3° | 144.4° |
| C25 | C26 | C27 | H25 | 142.8° | 93.7° |
| C25 | C24 | C20 | H19 | 120.1° | 120.1° |
| C25 | C24 | C20 | H20 | 120.1° | 120.0° |
| C25 | C24 | C20 | C21 | 162.2° | 178.4° |
| C25 | C24 | C20 | N19 | 75.6° | 61.7° |
| C25 | C24 | C20 | H17 | 44.2° | 58.3° |
| C25 | C24 | H19 | H20 | 119.8° | 120.0° |
| C24 | C25 | C26 | H22 | 96.1° | 25.4° |
| C24 | C25 | C26 | H23 | 26.4° | 98.4° |
| C24 | C20 | C21 | O22 | 64.0° | 174.3° |
| C24 | C20 | C21 | N19 | 122.8° | 120.0° |
| C24 | C20 | C21 | H17 | 117.8° | 120.0° |
| C24 | C20 | N19 | H17 | 119.1° | 120.0° |
| C24 | C20 | N19 | C17 | 119.2° | 148.2° |
| C24 | C20 | C21 | H18 | 51.7° | 54.3° |
| C20 | C24 | H19 | H20 | 119.8° | 119.9° |
| C20 | C24 | C25 | H21 | 57.2° | 56.4° |
| C24 | C20 | N19 | H27 | 60.8° | 31.8° |
| C24 | C20 | C21 | S1 | 36.8° | 65.7° |
| O22 | C21 | C20 | H18 | 115.6° | 120.0° |
| O22 | C21 | C20 | S1 | 27.1° | 120.0° |
| O22 | C21 | C20 | N19 | 173.2° | 54.3° |
| O22 | C21 | C20 | H17 | 53.8° | 65.7° |
| O22 | C21 | H18 | S1 | 43.9° | 120.0° |
| O22 | C21 | S1 | O3 | 90.0° | 61.0° |
| O22 | C21 | S1 | O1 | 90.0° | 75.8° |
| O22 | C21 | S1 | O2 | 90.0° | 172.6° |
| C4 | C5 | C6 | H4 | 180.0° | 179.8° |
| C4 | C5 | C6 | CL1 | 180.0° | 180.0° |
| C5 | C4 | C3 | H3 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 0.0° | 0.6° |
| C5 | C4 | C3 | C2 | 0.1° | 0.0° |
| C5 | C4 | C3 | H2 | 179.9° | 180.0° |
| C5 | C6 | CL1 | C1 | 180.0° | 179.4° |
| C6 | C5 | C4 | C3 | 0.1° | 0.3° |
| C5 | C6 | C1 | C2 | 0.2° | 0.6° |
| C5 | C6 | C1 | C7 | 179.7° | 179.7° |
| C6 | C5 | C4 | H3 | 180.0° | 179.8° |
| C21 | C20 | N19 | H17 | 118.8° | 120.0° |
| C21 | C20 | N19 | C17 | 118.7° | 91.8° |
| C20 | C21 | H18 | S1 | 81.7° | 120.0° |
| C21 | C20 | C24 | H19 | 42.2° | 61.6° |
| C21 | C20 | C24 | H20 | 77.7° | 58.3° |
| C21 | C20 | N19 | H27 | 61.3° | 88.2° |
| C20 | C21 | S1 | O3 | 90.0° | 179.0° |
| C20 | C21 | S1 | O1 | 90.0° | 44.2° |
| C20 | C21 | S1 | O2 | 90.0° | 67.4° |
| C20 | C21 | O22 | H29 | 180.0° | 60.0° |
| C20 | N19 | C17 | H27 | 180.0° | 180.0° |
| C20 | N19 | C17 | O18 | 0.4° | 0.0° |
| C20 | N19 | C17 | C12 | 179.4° | 180.0° |
| N19 | C20 | C21 | H18 | 71.2° | 65.7° |
| N19 | C20 | C24 | H19 | 164.4° | 58.4° |
| N19 | C20 | C24 | H20 | 44.5° | 178.3° |
| N19 | C20 | C21 | S1 | 159.6° | 174.3° |
| CL1 | C6 | C1 | C2 | 179.8° | 179.9° |
| CL1 | C6 | C1 | C7 | 0.2° | 0.2° |
| CL1 | C6 | C5 | H4 | 0.0° | 0.2° |
| C4 | C3 | C2 | H2 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 0.3° | 0.0° |
| C4 | C3 | C2 | H1 | 179.7° | 179.9° |
| C3 | C4 | C5 | H4 | 179.9° | 180.0° |
| C6 | C1 | C2 | C3 | 0.4° | 0.3° |
| C6 | C1 | C2 | C7 | 179.6° | 179.7° |
| C6 | C1 | C7 | O8 | 168.2° | 179.7° |
| C6 | C1 | C2 | H1 | 179.7° | 179.7° |
| C1 | C6 | C5 | H4 | 180.0° | 179.6° |
| C6 | C1 | C7 | H5 | 47.6° | 60.3° |
| C6 | C1 | C7 | H6 | 71.2° | 59.7° |
| N19 | C17 | O18 | C12 | 179.0° | 180.0° |
| N19 | C17 | C12 | N11 | 136.2° | 180.0° |
| N19 | C17 | C12 | C13 | 106.8° | 60.0° |
| N19 | C17 | C12 | H7 | 12.3° | 60.0° |
| C17 | N19 | C20 | H17 | 0.1° | 28.2° |
| C3 | C2 | C1 | H1 | 180.0° | 180.0° |
| C3 | C2 | C1 | C7 | 179.9° | 180.0° |
| C2 | C3 | C4 | H3 | 179.9° | 179.9° |
| C2 | C1 | C7 | O8 | 12.3° | 0.0° |
| C1 | C2 | C3 | H2 | 179.7° | 180.0° |
| C2 | C1 | C7 | H5 | 132.8° | 120.0° |
| C2 | C1 | C7 | H6 | 108.3° | 120.0° |
| C1 | C7 | O8 | H5 | 120.6° | 120.1° |
| C1 | C7 | O8 | H6 | 120.6° | 120.0° |
| C1 | C7 | O8 | C9 | 72.1° | 180.0° |
| C7 | C1 | C2 | H1 | 0.1° | 0.0° |
| C1 | C7 | H5 | H6 | 118.2° | 120.0° |
| O18 | C17 | C12 | N11 | 44.8° | 0.0° |
| O18 | C17 | C12 | C13 | 72.2° | 120.0° |
| O18 | C17 | C12 | H7 | 168.8° | 119.9° |
| O18 | C17 | N19 | H27 | 179.6° | 179.9° |
| C17 | C12 | N11 | C9 | 60.5° | 155.0° |
| C17 | C12 | N11 | C13 | 115.4° | 120.0° |
| C17 | C12 | N11 | H7 | 123.3° | 120.0° |
| C17 | C12 | C13 | H7 | 119.3° | 120.0° |
| C17 | C12 | C13 | C14 | 170.2° | 175.0° |
| C17 | C12 | C13 | H8 | 69.9° | 65.0° |
| C17 | C12 | C13 | H9 | 50.4° | 55.0° |
| C17 | C12 | N11 | H26 | 119.5° | 25.0° |
| C12 | C17 | N19 | H27 | 0.6° | 0.0° |
| O10 | C9 | O8 | C7 | 28.8° | 0.0° |
| O10 | C9 | O8 | N11 | 179.1° | 180.0° |
| O10 | C9 | N11 | C12 | 4.2° | 0.0° |
| O10 | C9 | N11 | H26 | 175.8° | 180.0° |
| C7 | O8 | C9 | N11 | 150.3° | 180.0° |
| O8 | C7 | H5 | H6 | 118.2° | 119.9° |
| O8 | C9 | N11 | C12 | 174.9° | 180.0° |
| C9 | O8 | C7 | H5 | 48.5° | 59.9° |
| C9 | O8 | C7 | H6 | 167.4° | 60.0° |
| O8 | C9 | N11 | H26 | 5.1° | 0.1° |
| C9 | N11 | C12 | H26 | 180.0° | 179.9° |
| C9 | N11 | C12 | C13 | 175.9° | 85.0° |
| C9 | N11 | C12 | H7 | 62.9° | 35.0° |
| N11 | C12 | C13 | H7 | 122.1° | 120.0° |
| N11 | C12 | C13 | C14 | 71.2° | 65.0° |
| N11 | C12 | C13 | H8 | 48.7° | 55.0° |
| N11 | C12 | C13 | H9 | 169.0° | 175.0° |
| C12 | C13 | C14 | H8 | 119.8° | 119.9° |
| C12 | C13 | C14 | H9 | 119.8° | 120.0° |
| C12 | C13 | C14 | C16 | 62.6° | 65.0° |
| C12 | C13 | C14 | C15 | 177.9° | 175.0° |
| C12 | C13 | H8 | H9 | 120.6° | 119.9° |
| C12 | C13 | C14 | H10 | 58.0° | 55.0° |
| C13 | C12 | N11 | H26 | 4.1° | 95.0° |
| C13 | C14 | C16 | C15 | 117.8° | 120.0° |
| C13 | C14 | C16 | H10 | 120.2° | 120.0° |
| C13 | C14 | C15 | H10 | 119.7° | 120.0° |
| C14 | C13 | C12 | H7 | 50.9° | 55.0° |
| C14 | C13 | H8 | H9 | 120.6° | 120.1° |
| C13 | C14 | C15 | H11 | 180.0° | 60.0° |
| C13 | C14 | C15 | H12 | 60.0° | 180.0° |
| C13 | C14 | C15 | H13 | 60.0° | 60.0° |
| C13 | C14 | C16 | H14 | 180.0° | 60.0° |
| C13 | C14 | C16 | H15 | 60.0° | 60.0° |
| C13 | C14 | C16 | H16 | 60.0° | 180.0° |
| C16 | C14 | C15 | H10 | 122.2° | 120.0° |
| C16 | C14 | C13 | H8 | 177.6° | 175.0° |
| C16 | C14 | C13 | H9 | 57.2° | 55.0° |
| C16 | C14 | C15 | H11 | 61.8° | 60.0° |
| C16 | C14 | C15 | H12 | 178.2° | 60.0° |
| C16 | C14 | C15 | H13 | 58.2° | 180.0° |
| C14 | C16 | H14 | H15 | 120.0° | 120.0° |
| C14 | C16 | H14 | H16 | 120.0° | 120.0° |
| C14 | C16 | H15 | H16 | 120.0° | 120.0° |
| C15 | C14 | C13 | H8 | 58.1° | 55.0° |
| C15 | C14 | C13 | H9 | 62.3° | 65.0° |
| C14 | C15 | H11 | H12 | 120.0° | 120.0° |
| C14 | C15 | H11 | H13 | 120.0° | 120.0° |
| C14 | C15 | H12 | H13 | 120.0° | 120.0° |
| C15 | C14 | C16 | H14 | 62.2° | 60.0° |
| C15 | C14 | C16 | H15 | 57.8° | 180.0° |
| C15 | C14 | C16 | H16 | 177.7° | 60.0° |
| H1 | C2 | C3 | H2 | 0.3° | 0.0° |
| H2 | C3 | C4 | H3 | 0.1° | 0.0° |
| H3 | C4 | C5 | H4 | 0.0° | 0.0° |
| H7 | C12 | C13 | H8 | 170.8° | 175.0° |
| H7 | C12 | C13 | H9 | 68.9° | 65.0° |
| H7 | C12 | N11 | H26 | 117.1° | 144.9° |
| H8 | C13 | C14 | H10 | 61.8° | 65.0° |
| H9 | C13 | C14 | H10 | 177.8° | 175.0° |
| H10 | C14 | C15 | H11 | 60.3° | 180.0° |
| H10 | C14 | C15 | H12 | 59.7° | 60.0° |
| H10 | C14 | C15 | H13 | 179.6° | 60.0° |
| H10 | C14 | C16 | H14 | 59.8° | 180.0° |
| H10 | C14 | C16 | H15 | 179.8° | 60.0° |
| H10 | C14 | C16 | H16 | 60.2° | 60.0° |
| H11 | C15 | H12 | H13 | 120.0° | 120.0° |
| H14 | C16 | H15 | H16 | 120.0° | 119.9° |
| H17 | C20 | C21 | H18 | 169.5° | 174.3° |
| H17 | C20 | C24 | H19 | 75.8° | 178.4° |
| H17 | C20 | C24 | H20 | 164.3° | 61.7° |
| H17 | C20 | N19 | H27 | 179.9° | 151.8° |
| H17 | C20 | C21 | S1 | 81.0° | 54.3° |
| H18 | C21 | S1 | O3 | 90.0° | 59.0° |
| H18 | C21 | S1 | O1 | 90.0° | 164.2° |
| H18 | C21 | S1 | O2 | 90.0° | 52.6° |
| H18 | C21 | O22 | H29 | 66.0° | 60.0° |
| H19 | C24 | C25 | H21 | 177.3° | 63.6° |
| H20 | C24 | C25 | H21 | 62.8° | 176.4° |
| H21 | C25 | C26 | H22 | 24.0° | 147.8° |
| H21 | C25 | C26 | H23 | 146.5° | 24.0° |
| H22 | C26 | C27 | H24 | 23.5° | 26.3° |
| H22 | C26 | C27 | H25 | 98.5° | 148.2° |
| H23 | C26 | C27 | H24 | 146.0° | 97.5° |
| H23 | C26 | C27 | H25 | 24.0° | 24.5° |
| H24 | C27 | N28 | H28 | 75.7° | 44.0° |
| H25 | C27 | N28 | H28 | 46.3° | 78.0° |
| C21 | S1 | O3 | O1 | 90.0° | 131.6° |
| C21 | S1 | O3 | O2 | 90.0° | 111.7° |
| C21 | S1 | O1 | O2 | 90.0° | 111.7° |
| S1 | C21 | O22 | H29 | 141.0° | 180.0° |
| C21 | S1 | O2 | H30 | 90.0° | 180.0° |
| O3 | S1 | O1 | O2 | 90.0° | 116.7° |
| O3 | S1 | O2 | H30 | 90.0° | 64.0° |
| O1 | S1 | O2 | H30 | 90.0° | 63.9° |
