S4L
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N9 | C10 | sing | 1.35Å | 1.33Å | |
| N9 | C8 | sing | 1.47Å | 1.46Å | |
| O11 | C10 | doub | 1.21Å | 1.19Å | |
| C10 | C6 | sing | 1.51Å | 1.53Å | |
| C8 | C7 | sing | 1.54Å | 1.54Å | |
| C5 | C6 | sing | 1.53Å | 1.54Å | |
| C5 | C4 | sing | 1.53Å | 1.53Å | |
| C7 | C6 | sing | 1.55Å | 1.54Å | |
| O13 | C12 | sing | 1.43Å | 1.21Å | |
| C12 | C4 | sing | 1.53Å | 1.55Å | |
| C28 | C29 | doub | 1.38Å | 1.40Å | Aromatic |
| C28 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
| C29 | C30 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | N3 | sing | 1.47Å | 1.44Å | |
| C27 | C26 | doub | 1.38Å | 1.40Å | Aromatic |
| C30 | C31 | doub | 1.38Å | 1.38Å | Aromatic |
| N3 | C2 | sing | 1.35Å | 1.31Å | |
| C26 | C31 | sing | 1.38Å | 1.39Å | Aromatic |
| C26 | C25 | sing | 1.51Å | 1.56Å | |
| O1 | C2 | doub | 1.21Å | 1.21Å | |
| C2 | C14 | sing | 1.51Å | 1.59Å | |
| O32 | C23 | doub | 1.21Å | 1.23Å | |
| C25 | O24 | sing | 1.45Å | 1.47Å | |
| C23 | O24 | sing | 1.35Å | 1.32Å | |
| C23 | N22 | sing | 1.35Å | 1.30Å | |
| C14 | N22 | sing | 1.46Å | 1.46Å | |
| C14 | C15 | sing | 1.53Å | 1.52Å | |
| C15 | C16 | sing | 1.53Å | 1.55Å | |
| C21 | C16 | sing | 1.53Å | 1.55Å | |
| C21 | C20 | sing | 1.53Å | 1.53Å | |
| C16 | C17 | sing | 1.53Å | 1.53Å | |
| C17 | C18 | sing | 1.53Å | 1.53Å | |
| C20 | C19 | sing | 1.53Å | 1.52Å | |
| C19 | C18 | sing | 1.53Å | 1.53Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| C18 | H10 | sing | 1.09Å | 1.10Å | |
| C18 | H11 | sing | 1.09Å | 1.10Å | |
| C19 | H12 | sing | 1.09Å | 1.10Å | |
| C19 | H13 | sing | 1.09Å | 1.10Å | |
| C20 | H14 | sing | 1.09Å | 1.10Å | |
| C20 | H15 | sing | 1.09Å | 1.10Å | |
| N22 | H16 | sing | 0.97Å | 1.00Å | |
| C25 | H17 | sing | 1.09Å | 1.10Å | |
| C25 | H18 | sing | 1.09Å | 1.10Å | |
| C27 | H19 | sing | 1.08Å | 1.08Å | |
| C28 | H20 | sing | 1.08Å | 1.08Å | |
| C31 | H21 | sing | 1.08Å | 1.08Å | |
| C14 | H22 | sing | 1.09Å | 1.10Å | |
| C15 | H23 | sing | 1.09Å | 1.10Å | |
| C15 | H24 | sing | 1.09Å | 1.10Å | |
| C17 | H25 | sing | 1.09Å | 1.10Å | |
| C17 | H26 | sing | 1.09Å | 1.10Å | |
| C21 | H27 | sing | 1.09Å | 1.10Å | |
| C21 | H28 | sing | 1.09Å | 1.10Å | |
| C29 | H29 | sing | 1.08Å | 1.08Å | |
| C30 | H30 | sing | 1.08Å | 1.08Å | |
| N3 | H31 | sing | 0.97Å | 1.00Å | |
| C12 | S1 | sing | 1.81Å | 21.53Å | |
| S1 | O3 | sing | 1.52Å | 0.00Å | |
| S1 | O4 | doub | 1.42Å | 0.00Å | |
| S1 | O2 | doub | 1.42Å | 0.00Å | |
| C8 | H32 | sing | 1.09Å | 1.10Å | |
| N9 | H33 | sing | 0.97Å | 1.00Å | |
| O13 | H34 | sing | 0.97Å | 0.95Å | |
| O3 | H35 | sing | 0.97Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | N9 | C8 | 113.1° | 111.4° |
| N9 | C10 | O11 | 125.4° | 125.1° |
| N9 | C10 | C6 | 112.1° | 109.9° |
| C10 | N9 | H33 | 123.4° | 124.3° |
| N9 | C8 | C7 | 104.5° | 105.5° |
| N9 | C8 | H7 | 110.7° | 110.2° |
| N9 | C8 | H32 | 110.7° | 110.3° |
| C8 | N9 | H33 | 123.4° | 124.3° |
| O11 | C10 | C6 | 122.5° | 124.9° |
| C10 | C6 | C5 | 112.1° | 110.5° |
| C10 | C6 | C7 | 102.1° | 104.3° |
| C10 | C6 | H4 | 109.6° | 110.5° |
| C8 | C7 | C6 | 107.7° | 101.8° |
| C8 | C7 | H5 | 109.9° | 111.0° |
| C8 | C7 | H6 | 109.9° | 111.0° |
| C7 | C8 | H7 | 110.7° | 110.3° |
| C7 | C8 | H32 | 110.7° | 110.2° |
| C6 | C5 | C4 | 111.5° | 109.5° |
| C5 | C6 | C7 | 113.9° | 110.5° |
| C6 | C5 | H2 | 108.9° | 109.5° |
| C6 | C5 | H3 | 109.0° | 109.5° |
| C5 | C6 | H4 | 109.4° | 110.4° |
| C5 | C4 | C12 | 110.4° | 109.5° |
| C5 | C4 | N3 | 112.1° | 109.5° |
| C5 | C4 | H1 | 108.0° | 109.5° |
| C4 | C5 | H2 | 109.0° | 109.5° |
| C4 | C5 | H3 | 109.0° | 109.4° |
| C7 | C6 | H4 | 109.5° | 110.5° |
| C6 | C7 | H5 | 109.9° | 110.9° |
| C6 | C7 | H6 | 109.9° | 111.0° |
| O13 | C12 | C4 | 121.8° | 109.5° |
| O13 | C12 | H8 | 119.8° | 109.5° |
| O13 | C12 | S1 | 65.0° | 109.5° |
| C12 | O13 | H34 | 109.5° | 114.0° |
| C12 | C4 | N3 | 109.4° | 109.5° |
| C12 | C4 | H1 | 107.7° | 109.4° |
| C4 | C12 | H8 | 112.9° | 109.5° |
| C4 | C12 | S1 | 91.6° | 109.4° |
| C29 | C28 | C27 | 119.6° | 120.0° |
| C28 | C29 | C30 | 119.0° | 120.0° |
| C29 | C28 | H20 | 120.2° | 120.0° |
| C28 | C29 | H29 | 120.5° | 120.0° |
| C28 | C27 | C26 | 122.7° | 120.0° |
| C28 | C27 | H19 | 118.7° | 120.0° |
| C27 | C28 | H20 | 120.2° | 120.0° |
| C29 | C30 | C31 | 119.5° | 120.0° |
| C30 | C29 | H29 | 120.5° | 120.0° |
| C29 | C30 | H30 | 120.2° | 119.9° |
| C4 | N3 | C2 | 122.8° | 120.0° |
| N3 | C4 | H1 | 109.1° | 109.5° |
| C4 | N3 | H31 | 118.6° | 120.0° |
| C27 | C26 | C31 | 115.9° | 120.0° |
| C27 | C26 | C25 | 124.8° | 120.0° |
| C26 | C27 | H19 | 118.6° | 120.0° |
| C30 | C31 | C26 | 123.3° | 120.0° |
| C30 | C31 | H21 | 118.3° | 120.0° |
| C31 | C30 | H30 | 120.2° | 120.0° |
| N3 | C2 | O1 | 119.9° | 120.0° |
| N3 | C2 | C14 | 122.1° | 120.0° |
| C2 | N3 | H31 | 118.6° | 120.0° |
| C31 | C26 | C25 | 119.4° | 120.0° |
| C26 | C31 | H21 | 118.4° | 120.0° |
| C26 | C25 | O24 | 117.8° | 109.5° |
| C26 | C25 | H17 | 107.4° | 109.5° |
| C26 | C25 | H18 | 107.3° | 109.5° |
| O1 | C2 | C14 | 118.1° | 120.0° |
| C2 | C14 | N22 | 110.8° | 109.5° |
| C2 | C14 | C15 | 107.3° | 109.5° |
| C2 | C14 | H22 | 107.6° | 109.5° |
| O32 | C23 | O24 | 121.0° | 120.0° |
| O32 | C23 | N22 | 120.6° | 120.0° |
| C25 | O24 | C23 | 121.4° | 117.0° |
| O24 | C25 | H17 | 107.4° | 109.5° |
| O24 | C25 | H18 | 107.3° | 109.5° |
| O24 | C23 | N22 | 118.4° | 120.0° |
| C23 | N22 | C14 | 126.7° | 120.0° |
| C23 | N22 | H16 | 116.7° | 120.0° |
| N22 | C14 | C15 | 113.1° | 109.5° |
| C14 | N22 | H16 | 116.6° | 120.0° |
| N22 | C14 | H22 | 109.3° | 109.4° |
| C14 | C15 | C16 | 113.4° | 109.5° |
| C15 | C14 | H22 | 108.6° | 109.4° |
| C14 | C15 | H23 | 108.5° | 109.5° |
| C14 | C15 | H24 | 108.5° | 109.4° |
| C15 | C16 | C21 | 112.1° | 109.5° |
| C15 | C16 | C17 | 111.6° | 109.5° |
| C15 | C16 | H9 | 107.9° | 109.5° |
| C16 | C15 | H23 | 108.5° | 109.5° |
| C16 | C15 | H24 | 108.5° | 109.4° |
| C16 | C21 | C20 | 111.9° | 109.5° |
| C21 | C16 | C17 | 109.2° | 109.4° |
| C21 | C16 | H9 | 107.8° | 109.5° |
| C16 | C21 | H27 | 108.8° | 109.5° |
| C16 | C21 | H28 | 108.9° | 109.4° |
| C21 | C20 | C19 | 110.3° | 109.5° |
| C21 | C20 | H14 | 109.3° | 109.5° |
| C21 | C20 | H15 | 109.3° | 109.5° |
| C20 | C21 | H27 | 108.8° | 109.5° |
| C20 | C21 | H28 | 108.8° | 109.5° |
| C16 | C17 | C18 | 112.7° | 109.5° |
| C17 | C16 | H9 | 108.1° | 109.4° |
| C16 | C17 | H25 | 108.7° | 109.5° |
| C16 | C17 | H26 | 108.7° | 109.5° |
| C17 | C18 | C19 | 111.4° | 109.5° |
| C17 | C18 | H10 | 109.0° | 109.4° |
| C17 | C18 | H11 | 109.0° | 109.5° |
| C18 | C17 | H25 | 108.6° | 109.5° |
| C18 | C17 | H26 | 108.7° | 109.5° |
| C20 | C19 | C18 | 112.2° | 109.5° |
| C20 | C19 | H12 | 108.8° | 109.5° |
| C20 | C19 | H13 | 108.8° | 109.5° |
| C19 | C20 | H14 | 109.3° | 109.5° |
| C19 | C20 | H15 | 109.3° | 109.5° |
| C19 | C18 | H10 | 109.0° | 109.5° |
| C19 | C18 | H11 | 109.0° | 109.5° |
| C18 | C19 | H12 | 108.8° | 109.4° |
| C18 | C19 | H13 | 108.8° | 109.4° |
| H2 | C5 | H3 | 109.5° | 109.6° |
| H5 | C7 | H6 | 109.4° | 110.9° |
| H7 | C8 | H32 | 109.5° | 110.2° |
| H8 | C12 | S1 | 91.6° | 109.4° |
| H10 | C18 | H11 | 109.5° | 109.4° |
| H12 | C19 | H13 | 109.5° | 109.4° |
| H14 | C20 | H15 | 109.4° | 109.4° |
| H17 | C25 | H18 | 109.5° | 109.5° |
| H23 | C15 | H24 | 109.5° | 109.5° |
| H25 | C17 | H26 | 109.5° | 109.5° |
| H27 | C21 | H28 | 109.5° | 109.5° |
| C12 | S1 | O3 | 90.0° | 104.5° |
| C12 | S1 | O4 | 90.0° | 110.5° |
| C12 | S1 | O2 | 90.0° | 110.5° |
| O3 | S1 | O4 | 90.0° | 104.3° |
| O3 | S1 | O2 | 90.0° | 104.3° |
| S1 | O3 | H35 | 90.0° | 114.1° |
| O4 | S1 | O2 | 90.0° | 121.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | N9 | C8 | H33 | 180.0° | 179.9° |
| N9 | C10 | O11 | C6 | 179.1° | 179.9° |
| C10 | N9 | C8 | C7 | 3.7° | 17.1° |
| N9 | C10 | C6 | C5 | 126.6° | 134.8° |
| N9 | C10 | C6 | C7 | 4.4° | 16.1° |
| N9 | C10 | C6 | H4 | 111.7° | 102.7° |
| C10 | N9 | C8 | H7 | 115.5° | 136.1° |
| C10 | N9 | C8 | H32 | 122.9° | 101.9° |
| C8 | N9 | C10 | O11 | 179.7° | 179.5° |
| C8 | N9 | C10 | C6 | 0.5° | 0.6° |
| N9 | C8 | C7 | H7 | 119.2° | 119.0° |
| N9 | C8 | C7 | H32 | 119.2° | 119.1° |
| N9 | C8 | C7 | C6 | 6.3° | 25.4° |
| N9 | C8 | C7 | H5 | 126.0° | 92.7° |
| N9 | C8 | C7 | H6 | 113.4° | 143.5° |
| N9 | C8 | H7 | H32 | 122.3° | 122.0° |
| O11 | C10 | C6 | C5 | 54.1° | 45.1° |
| O11 | C10 | C6 | C7 | 176.4° | 163.8° |
| O11 | C10 | C6 | H4 | 67.6° | 77.4° |
| O11 | C10 | N9 | H33 | 0.3° | 0.4° |
| C10 | C6 | C7 | C8 | 6.4° | 24.7° |
| C10 | C6 | C5 | C7 | 115.3° | 114.9° |
| C10 | C6 | C5 | H4 | 121.8° | 122.5° |
| C10 | C6 | C5 | C4 | 177.7° | 179.8° |
| C10 | C6 | C7 | H4 | 116.1° | 118.7° |
| C10 | C6 | C5 | H2 | 62.0° | 59.9° |
| C10 | C6 | C5 | H3 | 57.3° | 60.2° |
| C10 | C6 | C7 | H5 | 126.1° | 93.4° |
| C10 | C6 | C7 | H6 | 113.4° | 142.9° |
| C6 | C10 | N9 | H33 | 179.5° | 179.5° |
| C8 | C7 | C6 | C5 | 127.4° | 143.5° |
| C8 | C7 | C6 | H5 | 119.7° | 118.1° |
| C8 | C7 | C6 | H6 | 119.7° | 118.2° |
| C8 | C7 | C6 | H4 | 109.8° | 94.0° |
| C8 | C7 | H5 | H6 | 120.8° | 123.9° |
| C7 | C8 | H7 | H32 | 122.3° | 121.9° |
| C7 | C8 | N9 | H33 | 176.3° | 163.0° |
| C6 | C5 | C4 | H2 | 120.3° | 120.0° |
| C6 | C5 | C4 | H3 | 120.3° | 120.0° |
| C5 | C6 | C7 | H4 | 122.8° | 122.5° |
| C6 | C5 | C4 | C12 | 176.9° | 174.5° |
| C6 | C5 | C4 | N3 | 60.9° | 65.4° |
| C6 | C5 | C4 | H1 | 59.3° | 54.6° |
| C6 | C5 | H2 | H3 | 119.1° | 120.0° |
| C5 | C6 | C7 | H5 | 112.8° | 25.3° |
| C5 | C6 | C7 | H6 | 7.7° | 98.4° |
| C4 | C5 | C6 | C7 | 67.0° | 65.2° |
| C5 | C4 | C12 | O13 | 63.8° | 55.0° |
| C5 | C4 | C12 | N3 | 123.8° | 120.0° |
| C5 | C4 | C12 | H1 | 117.7° | 120.0° |
| C5 | C4 | N3 | H1 | 119.7° | 120.0° |
| C5 | C4 | N3 | C2 | 115.5° | 153.3° |
| C4 | C5 | H2 | H3 | 119.1° | 120.0° |
| C4 | C5 | C6 | H4 | 55.8° | 57.3° |
| C5 | C4 | C12 | H8 | 89.8° | 175.1° |
| C5 | C4 | N3 | H31 | 64.5° | 26.8° |
| C5 | C4 | C12 | S1 | 2.6° | 65.0° |
| C7 | C6 | C5 | H2 | 53.3° | 174.8° |
| C7 | C6 | C5 | H3 | 172.6° | 54.7° |
| C6 | C7 | H5 | H6 | 120.8° | 123.8° |
| C6 | C7 | C8 | H7 | 112.9° | 144.4° |
| C6 | C7 | C8 | H32 | 125.5° | 93.7° |
| O13 | C12 | C4 | H8 | 153.7° | 120.1° |
| O13 | C12 | C4 | S1 | 61.3° | 120.0° |
| O13 | C12 | C4 | N3 | 172.4° | 175.0° |
| O13 | C12 | C4 | H1 | 53.9° | 65.0° |
| O13 | C12 | H8 | S1 | 61.8° | 120.0° |
| O13 | C12 | S1 | O3 | 90.0° | 55.0° |
| O13 | C12 | S1 | O4 | 90.0° | 56.6° |
| O13 | C12 | S1 | O2 | 90.0° | 166.6° |
| C12 | C4 | N3 | H1 | 117.6° | 120.0° |
| C12 | C4 | N3 | C2 | 121.7° | 86.7° |
| C12 | C4 | C5 | H2 | 56.6° | 65.5° |
| C12 | C4 | C5 | H3 | 62.8° | 54.6° |
| C4 | C12 | H8 | S1 | 92.4° | 120.0° |
| C12 | C4 | N3 | H31 | 58.3° | 93.2° |
| C4 | C12 | S1 | O3 | 90.0° | 175.0° |
| C4 | C12 | S1 | O4 | 90.0° | 63.4° |
| C4 | C12 | S1 | O2 | 90.0° | 73.4° |
| C4 | C12 | O13 | H34 | 180.0° | 59.9° |
| C29 | C28 | C27 | H20 | 180.0° | 179.9° |
| C28 | C29 | C30 | H29 | 180.0° | 179.7° |
| C29 | C28 | C27 | C26 | 0.3° | 0.0° |
| C28 | C29 | C30 | C31 | 0.2° | 0.5° |
| C29 | C28 | C27 | H19 | 179.7° | 180.0° |
| C28 | C29 | C30 | H30 | 179.8° | 180.0° |
| C27 | C28 | C29 | C30 | 0.2° | 0.3° |
| C28 | C27 | C26 | H19 | 180.0° | 180.0° |
| C28 | C27 | C26 | C31 | 0.4° | 0.0° |
| C28 | C27 | C26 | C25 | 179.9° | 179.8° |
| C27 | C28 | C29 | H29 | 179.7° | 180.0° |
| C29 | C30 | C31 | H30 | 180.0° | 179.5° |
| C29 | C30 | C31 | C26 | 0.2° | 0.5° |
| C30 | C29 | C28 | H20 | 179.8° | 179.8° |
| C29 | C30 | C31 | H21 | 179.8° | 179.5° |
| C4 | N3 | C2 | H31 | 180.0° | 179.9° |
| C4 | N3 | C2 | O1 | 0.0° | 0.1° |
| C4 | N3 | C2 | C14 | 179.0° | 180.0° |
| N3 | C4 | C5 | H2 | 178.8° | 54.5° |
| N3 | C4 | C5 | H3 | 59.4° | 174.6° |
| N3 | C4 | C12 | H8 | 34.0° | 64.9° |
| N3 | C4 | C12 | S1 | 126.4° | 55.0° |
| C27 | C26 | C31 | C30 | 0.3° | 0.2° |
| C27 | C26 | C31 | C25 | 179.8° | 179.8° |
| C27 | C26 | C25 | O24 | 166.4° | 89.8° |
| C27 | C26 | C25 | H17 | 45.1° | 30.2° |
| C27 | C26 | C25 | H18 | 72.5° | 150.3° |
| C26 | C27 | C28 | H20 | 179.6° | 179.9° |
| C27 | C26 | C31 | H21 | 179.7° | 179.8° |
| C30 | C31 | C26 | H21 | 180.0° | 179.9° |
| C30 | C31 | C26 | C25 | 179.9° | 180.0° |
| C31 | C30 | C29 | H29 | 179.8° | 179.8° |
| N3 | C2 | O1 | C14 | 179.0° | 179.9° |
| N3 | C2 | C14 | N22 | 133.8° | 180.0° |
| N3 | C2 | C14 | C15 | 102.3° | 60.0° |
| C2 | N3 | C4 | H1 | 4.1° | 33.2° |
| N3 | C2 | C14 | H22 | 14.4° | 60.0° |
| C31 | C26 | C25 | O24 | 13.4° | 90.0° |
| C31 | C26 | C25 | H17 | 134.6° | 150.0° |
| C31 | C26 | C25 | H18 | 107.8° | 29.9° |
| C31 | C26 | C27 | H19 | 179.6° | 180.0° |
| C26 | C31 | C30 | H30 | 179.8° | 180.0° |
| C26 | C25 | O24 | H17 | 121.2° | 120.0° |
| C26 | C25 | O24 | H18 | 121.2° | 120.0° |
| C26 | C25 | O24 | C23 | 73.3° | 179.9° |
| C26 | C25 | H17 | H18 | 116.2° | 120.0° |
| C25 | C26 | C27 | H19 | 0.1° | 0.2° |
| C25 | C26 | C31 | H21 | 0.1° | 0.1° |
| O1 | C2 | C14 | N22 | 47.3° | 0.0° |
| O1 | C2 | C14 | C15 | 76.6° | 120.1° |
| O1 | C2 | C14 | H22 | 166.7° | 120.0° |
| O1 | C2 | N3 | H31 | 180.0° | 180.0° |
| C2 | C14 | N22 | C23 | 61.3° | 155.0° |
| C2 | C14 | N22 | C15 | 120.5° | 120.0° |
| C2 | C14 | N22 | H22 | 118.4° | 120.1° |
| C2 | C14 | C15 | H22 | 116.0° | 120.0° |
| C2 | C14 | C15 | C16 | 174.8° | 175.0° |
| C2 | C14 | N22 | H16 | 118.7° | 25.0° |
| C2 | C14 | C15 | H23 | 64.6° | 55.0° |
| C2 | C14 | C15 | H24 | 54.2° | 65.1° |
| C14 | C2 | N3 | H31 | 1.0° | 0.0° |
| O32 | C23 | O24 | C25 | 16.8° | 0.1° |
| O32 | C23 | O24 | N22 | 179.4° | 180.0° |
| O32 | C23 | N22 | C14 | 3.1° | 0.0° |
| O32 | C23 | N22 | H16 | 176.9° | 180.0° |
| C25 | O24 | C23 | N22 | 162.6° | 180.0° |
| O24 | C25 | H17 | H18 | 116.2° | 120.0° |
| O24 | C23 | N22 | C14 | 176.2° | 180.0° |
| O24 | C23 | N22 | H16 | 3.7° | 0.1° |
| C23 | O24 | C25 | H17 | 47.9° | 60.0° |
| C23 | O24 | C25 | H18 | 165.6° | 59.9° |
| C23 | N22 | C14 | H16 | 180.0° | 180.0° |
| C23 | N22 | C14 | C15 | 178.3° | 85.0° |
| C23 | N22 | C14 | H22 | 57.1° | 35.0° |
| N22 | C14 | C15 | H22 | 121.5° | 119.9° |
| N22 | C14 | C15 | C16 | 62.8° | 65.0° |
| N22 | C14 | C15 | H23 | 57.8° | 175.0° |
| N22 | C14 | C15 | H24 | 176.6° | 55.0° |
| C14 | C15 | C16 | H23 | 120.6° | 120.0° |
| C14 | C15 | C16 | H24 | 120.6° | 119.9° |
| C14 | C15 | C16 | C21 | 50.4° | 65.1° |
| C14 | C15 | C16 | C17 | 173.2° | 175.0° |
| C14 | C15 | C16 | H9 | 68.2° | 55.0° |
| C15 | C14 | N22 | H16 | 1.7° | 95.0° |
| C14 | C15 | H23 | H24 | 118.2° | 120.0° |
| C15 | C16 | C21 | C17 | 124.2° | 120.0° |
| C15 | C16 | C21 | H9 | 118.6° | 120.1° |
| C15 | C16 | C21 | C20 | 179.7° | 180.0° |
| C15 | C16 | C17 | H9 | 118.5° | 120.0° |
| C15 | C16 | C17 | C18 | 179.0° | 180.0° |
| C16 | C15 | C14 | H22 | 58.8° | 55.0° |
| C16 | C15 | H23 | H24 | 118.2° | 120.0° |
| C15 | C16 | C17 | H25 | 60.5° | 60.0° |
| C15 | C16 | C17 | H26 | 58.5° | 60.0° |
| C15 | C16 | C21 | H27 | 60.0° | 60.0° |
| C15 | C16 | C21 | H28 | 59.3° | 60.0° |
| C16 | C21 | C20 | H27 | 120.3° | 120.0° |
| C16 | C21 | C20 | H28 | 120.4° | 119.9° |
| C21 | C16 | C17 | H9 | 117.1° | 120.0° |
| C21 | C16 | C17 | C18 | 54.6° | 60.0° |
| C16 | C21 | C20 | C19 | 57.0° | 60.0° |
| C16 | C21 | C20 | H14 | 177.1° | 60.0° |
| C16 | C21 | C20 | H15 | 63.1° | 179.9° |
| C21 | C16 | C15 | H23 | 171.0° | 55.0° |
| C21 | C16 | C15 | H24 | 70.2° | 175.0° |
| C21 | C16 | C17 | H25 | 175.0° | 180.0° |
| C21 | C16 | C17 | H26 | 65.9° | 60.0° |
| C16 | C21 | H27 | H28 | 118.9° | 119.9° |
| C20 | C21 | C16 | C17 | 56.2° | 60.0° |
| C21 | C20 | C19 | H14 | 120.1° | 120.0° |
| C21 | C20 | C19 | H15 | 120.2° | 120.0° |
| C21 | C20 | C19 | C18 | 55.5° | 60.0° |
| C20 | C21 | C16 | H9 | 61.1° | 59.9° |
| C21 | C20 | C19 | H12 | 64.9° | 180.0° |
| C21 | C20 | C19 | H13 | 175.9° | 60.0° |
| C21 | C20 | H14 | H15 | 119.6° | 120.0° |
| C20 | C21 | H27 | H28 | 118.9° | 120.0° |
| C16 | C17 | C18 | H25 | 120.5° | 120.0° |
| C16 | C17 | C18 | H26 | 120.5° | 120.0° |
| C16 | C17 | C18 | C19 | 54.1° | 60.0° |
| C16 | C17 | C18 | H10 | 66.2° | 180.0° |
| C16 | C17 | C18 | H11 | 174.3° | 60.0° |
| C17 | C16 | C15 | H23 | 66.2° | 65.0° |
| C17 | C16 | C15 | H24 | 52.6° | 55.0° |
| C16 | C17 | H25 | H26 | 118.5° | 120.0° |
| C17 | C16 | C21 | H27 | 64.2° | 60.0° |
| C17 | C16 | C21 | H28 | 176.5° | 180.0° |
| C17 | C18 | C19 | C20 | 54.0° | 60.0° |
| C17 | C18 | C19 | H10 | 120.3° | 120.0° |
| C17 | C18 | C19 | H11 | 120.3° | 120.0° |
| C18 | C17 | C16 | H9 | 62.5° | 60.0° |
| C17 | C18 | H10 | H11 | 119.1° | 120.0° |
| C17 | C18 | C19 | H12 | 66.4° | 180.0° |
| C17 | C18 | C19 | H13 | 174.4° | 60.0° |
| C18 | C17 | H25 | H26 | 118.5° | 120.0° |
| C20 | C19 | C18 | H12 | 120.4° | 120.1° |
| C20 | C19 | C18 | H13 | 120.4° | 120.0° |
| C20 | C19 | C18 | H10 | 66.3° | 180.0° |
| C20 | C19 | C18 | H11 | 174.3° | 60.0° |
| C20 | C19 | H12 | H13 | 118.7° | 120.1° |
| C19 | C20 | H14 | H15 | 119.6° | 120.0° |
| C19 | C20 | C21 | H27 | 63.3° | 60.0° |
| C19 | C20 | C21 | H28 | 177.4° | 180.0° |
| C19 | C18 | H10 | H11 | 119.1° | 120.0° |
| C18 | C19 | H12 | H13 | 118.8° | 119.9° |
| C18 | C19 | C20 | H14 | 175.6° | 60.0° |
| C18 | C19 | C20 | H15 | 64.7° | 180.0° |
| C19 | C18 | C17 | H25 | 174.5° | 180.0° |
| C19 | C18 | C17 | H26 | 66.4° | 60.0° |
| H1 | C4 | C5 | H2 | 60.9° | 174.5° |
| H1 | C4 | C5 | H3 | 179.7° | 65.4° |
| H1 | C4 | C12 | H8 | 152.4° | 55.0° |
| H1 | C4 | N3 | H31 | 175.9° | 146.8° |
| H1 | C4 | C12 | S1 | 115.2° | 175.0° |
| H2 | C5 | C6 | H4 | 176.2° | 62.7° |
| H3 | C5 | C6 | H4 | 64.5° | 177.3° |
| H4 | C6 | C7 | H5 | 10.0° | 147.9° |
| H4 | C6 | C7 | H6 | 130.5° | 24.1° |
| H5 | C7 | C8 | H7 | 6.8° | 26.3° |
| H5 | C7 | C8 | H32 | 114.7° | 148.2° |
| H6 | C7 | C8 | H7 | 127.4° | 97.5° |
| H6 | C7 | C8 | H32 | 5.8° | 24.5° |
| H7 | C8 | N9 | H33 | 64.5° | 44.0° |
| H8 | C12 | S1 | O3 | 90.0° | 65.0° |
| H8 | C12 | S1 | O4 | 90.0° | 176.6° |
| H8 | C12 | S1 | O2 | 90.0° | 46.6° |
| H8 | C12 | O13 | H34 | 28.1° | 180.0° |
| H9 | C16 | C15 | H23 | 52.4° | 175.0° |
| H9 | C16 | C15 | H24 | 171.2° | 65.0° |
| H9 | C16 | C17 | H25 | 58.0° | 60.0° |
| H9 | C16 | C17 | H26 | 177.0° | 180.0° |
| H9 | C16 | C21 | H27 | 178.6° | 180.0° |
| H9 | C16 | C21 | H28 | 59.3° | 60.0° |
| H10 | C18 | C19 | H12 | 173.4° | 60.0° |
| H10 | C18 | C19 | H13 | 54.1° | 59.9° |
| H10 | C18 | C17 | H25 | 54.2° | 60.0° |
| H10 | C18 | C17 | H26 | 173.3° | 60.0° |
| H11 | C18 | C19 | H12 | 53.9° | 60.0° |
| H11 | C18 | C19 | H13 | 65.3° | 179.9° |
| H11 | C18 | C17 | H25 | 65.2° | 60.0° |
| H11 | C18 | C17 | H26 | 53.8° | 180.0° |
| H12 | C19 | C20 | H14 | 55.2° | 60.0° |
| H12 | C19 | C20 | H15 | 174.9° | 60.0° |
| H13 | C19 | C20 | H14 | 64.0° | 180.0° |
| H13 | C19 | C20 | H15 | 55.7° | 60.0° |
| H14 | C20 | C21 | H27 | 56.8° | 180.0° |
| H14 | C20 | C21 | H28 | 62.5° | 60.0° |
| H15 | C20 | C21 | H27 | 176.5° | 60.0° |
| H15 | C20 | C21 | H28 | 57.2° | 60.0° |
| H16 | N22 | C14 | H22 | 122.9° | 145.1° |
| H19 | C27 | C28 | H20 | 0.4° | 0.1° |
| H20 | C28 | C29 | H29 | 0.3° | 0.1° |
| H21 | C31 | C30 | H30 | 0.2° | 0.0° |
| H22 | C14 | C15 | H23 | 179.3° | 65.0° |
| H22 | C14 | C15 | H24 | 61.8° | 174.9° |
| H29 | C29 | C30 | H30 | 0.2° | 0.3° |
| C12 | S1 | O3 | O4 | 90.0° | 116.1° |
| C12 | S1 | O3 | O2 | 90.0° | 116.1° |
| C12 | S1 | O4 | O2 | 90.0° | 131.5° |
| S1 | C12 | O13 | H34 | 104.7° | 60.0° |
| C12 | S1 | O3 | H35 | 90.0° | 180.0° |
| O3 | S1 | O4 | O2 | 90.0° | 116.7° |
| O4 | S1 | O3 | H35 | 90.0° | 64.0° |
| O2 | S1 | O3 | H35 | 90.0° | 63.9° |
| H32 | C8 | N9 | H33 | 57.1° | 77.9° |
