A1AGB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | C24 | doub | 1.21Å | 1.23Å | |
| C24 | C25 | sing | 1.51Å | 1.50Å | |
| C24 | N4 | sing | 1.34Å | 1.35Å | |
| C25 | C26 | sing | 1.54Å | 1.53Å | |
| C20 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | C22 | sing | 1.39Å | 1.37Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| N4 | C17 | sing | 1.46Å | 1.46Å | |
| N4 | C16 | sing | 1.47Å | 1.47Å | |
| C22 | F1 | sing | 1.35Å | 1.36Å | |
| C22 | C23 | doub | 1.38Å | 1.37Å | Aromatic |
| C18 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C17 | sing | 1.51Å | 1.51Å | |
| O2 | C5 | doub | 1.21Å | 1.23Å | |
| C26 | C16 | sing | 1.55Å | 1.53Å | |
| C16 | C15 | sing | 1.53Å | 1.52Å | |
| C5 | N1 | sing | 1.34Å | 1.33Å | |
| C5 | C4 | sing | 1.51Å | 1.52Å | |
| N1 | C6 | sing | 1.47Å | 1.46Å | |
| O5 | C14 | doub | 1.22Å | 1.21Å | |
| C15 | O3 | sing | 1.45Å | 1.45Å | |
| C4 | C3 | sing | 1.53Å | 1.53Å | |
| C4 | C7 | sing | 1.55Å | 1.52Å | |
| C6 | C7 | sing | 1.55Å | 1.52Å | |
| C14 | O3 | sing | 1.35Å | 1.36Å | |
| C14 | N3 | sing | 1.35Å | 1.35Å | |
| C13 | C11 | sing | 1.53Å | 1.51Å | |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| N3 | C9 | sing | 1.46Å | 1.46Å | |
| N2 | C2 | sing | 1.46Å | 1.46Å | |
| N2 | C8 | sing | 1.35Å | 1.34Å | |
| C9 | C8 | sing | 1.51Å | 1.53Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C8 | O6 | doub | 1.21Å | 1.23Å | |
| C1 | O1 | sing | 1.43Å | 1.42Å | |
| C7 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| N3 | H6 | sing | 0.97Å | 1.00Å | |
| N1 | H7 | sing | 0.97Å | 1.00Å | |
| C19 | H8 | sing | 1.08Å | 1.08Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| C10 | H17 | sing | 1.09Å | 1.10Å | |
| C10 | H18 | sing | 1.09Å | 1.10Å | |
| N2 | H19 | sing | 0.97Å | 1.00Å | |
| O1 | H20 | sing | 0.97Å | 0.95Å | |
| C12 | H21 | sing | 1.09Å | 1.10Å | |
| C12 | H22 | sing | 1.09Å | 1.10Å | |
| C12 | H23 | sing | 1.09Å | 1.10Å | |
| C4 | H24 | sing | 1.09Å | 1.10Å | |
| C3 | H25 | sing | 1.09Å | 1.10Å | |
| C3 | H26 | sing | 1.09Å | 1.10Å | |
| C1 | S1 | sing | 1.81Å | 1.07Å | |
| C1 | H28 | sing | 1.09Å | 1.10Å | |
| C17 | H29 | sing | 1.09Å | 1.10Å | |
| C17 | H30 | sing | 1.09Å | 1.10Å | |
| C20 | H31 | sing | 1.08Å | 1.08Å | |
| C21 | H32 | sing | 1.08Å | 1.08Å | |
| C23 | H33 | sing | 1.08Å | 1.08Å | |
| C25 | H34 | sing | 1.09Å | 1.10Å | |
| C25 | H35 | sing | 1.09Å | 1.10Å | |
| C26 | H36 | sing | 1.09Å | 1.10Å | |
| C26 | H37 | sing | 1.09Å | 1.10Å | |
| S1 | O7 | doub | 1.42Å | 34.18Å | |
| S1 | O8 | sing | 1.52Å | 34.18Å | |
| S1 | O9 | doub | 1.42Å | 34.18Å | |
| O8 | H27 | sing | 0.97Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | C24 | C25 | 126.6° | 125.0° |
| O4 | C24 | N4 | 126.3° | 124.9° |
| C25 | C24 | N4 | 107.0° | 110.1° |
| C24 | C25 | C26 | 102.8° | 104.2° |
| C24 | C25 | H34 | 111.1° | 110.5° |
| C24 | C25 | H35 | 111.1° | 110.4° |
| C24 | N4 | C17 | 123.6° | 124.4° |
| C24 | N4 | C16 | 111.3° | 111.3° |
| C25 | C26 | C16 | 101.2° | 101.8° |
| C26 | C25 | H34 | 111.1° | 110.6° |
| C26 | C25 | H35 | 111.1° | 110.4° |
| C25 | C26 | H36 | 111.5° | 111.0° |
| C25 | C26 | H37 | 111.5° | 111.0° |
| C21 | C20 | C19 | 120.7° | 120.0° |
| C20 | C21 | C22 | 117.8° | 120.0° |
| C21 | C20 | H31 | 119.6° | 120.0° |
| C20 | C21 | H32 | 121.1° | 120.0° |
| C20 | C19 | C18 | 120.7° | 120.1° |
| C20 | C19 | H8 | 119.6° | 120.0° |
| C19 | C20 | H31 | 119.7° | 119.9° |
| C21 | C22 | F1 | 118.6° | 120.0° |
| C21 | C22 | C23 | 123.0° | 119.9° |
| C22 | C21 | H32 | 121.1° | 120.0° |
| C19 | C18 | C23 | 118.6° | 120.0° |
| C19 | C18 | C17 | 120.4° | 120.0° |
| C18 | C19 | H8 | 119.7° | 120.0° |
| C17 | N4 | C16 | 125.1° | 124.4° |
| N4 | C17 | C18 | 115.0° | 109.5° |
| N4 | C17 | H29 | 108.1° | 109.5° |
| N4 | C17 | H30 | 108.1° | 109.5° |
| N4 | C16 | C26 | 97.6° | 105.5° |
| N4 | C16 | C15 | 120.7° | 110.3° |
| N4 | C16 | H15 | 108.8° | 110.2° |
| F1 | C22 | C23 | 118.4° | 120.1° |
| C22 | C23 | C18 | 119.3° | 120.0° |
| C22 | C23 | H33 | 120.4° | 120.0° |
| C23 | C18 | C17 | 121.1° | 120.0° |
| C18 | C23 | H33 | 120.4° | 120.0° |
| C18 | C17 | H29 | 108.1° | 109.4° |
| C18 | C17 | H30 | 108.1° | 109.5° |
| O2 | C5 | N1 | 125.7° | 124.9° |
| O2 | C5 | C4 | 125.1° | 124.9° |
| C26 | C16 | C15 | 112.8° | 110.3° |
| C26 | C16 | H15 | 108.0° | 110.3° |
| C16 | C26 | H36 | 111.5° | 110.9° |
| C16 | C26 | H37 | 111.5° | 110.9° |
| C16 | C15 | O3 | 106.2° | 109.5° |
| C16 | C15 | H9 | 110.3° | 109.5° |
| C16 | C15 | H10 | 110.3° | 109.5° |
| C15 | C16 | H15 | 108.1° | 110.2° |
| N1 | C5 | C4 | 109.2° | 110.1° |
| C5 | N1 | C6 | 113.6° | 111.3° |
| C5 | N1 | H7 | 123.2° | 124.4° |
| C5 | C4 | C3 | 112.3° | 110.5° |
| C5 | C4 | C7 | 103.6° | 104.2° |
| C5 | C4 | H24 | 108.7° | 110.5° |
| N1 | C6 | C7 | 103.3° | 105.5° |
| N1 | C6 | H4 | 111.0° | 110.2° |
| N1 | C6 | H5 | 111.0° | 110.4° |
| C6 | N1 | H7 | 123.2° | 124.3° |
| O5 | C14 | O3 | 122.4° | 120.0° |
| O5 | C14 | N3 | 123.7° | 120.0° |
| C15 | O3 | C14 | 119.2° | 117.0° |
| O3 | C15 | H9 | 110.3° | 109.4° |
| O3 | C15 | H10 | 110.3° | 109.5° |
| C3 | C4 | C7 | 114.9° | 110.5° |
| C4 | C3 | C2 | 112.4° | 109.4° |
| C3 | C4 | H24 | 108.5° | 110.4° |
| C4 | C3 | H25 | 108.7° | 109.4° |
| C4 | C3 | H26 | 108.7° | 109.5° |
| C4 | C7 | C6 | 104.7° | 101.7° |
| C4 | C7 | H1 | 110.6° | 110.9° |
| C4 | C7 | H2 | 110.6° | 111.0° |
| C7 | C4 | H24 | 108.6° | 110.6° |
| C6 | C7 | H1 | 110.6° | 111.0° |
| C6 | C7 | H2 | 110.6° | 111.0° |
| C7 | C6 | H4 | 111.0° | 110.2° |
| C7 | C6 | H5 | 111.0° | 110.2° |
| O3 | C14 | N3 | 113.7° | 120.1° |
| C14 | N3 | C9 | 119.5° | 120.0° |
| C14 | N3 | H6 | 120.2° | 120.0° |
| C13 | C11 | C10 | 110.5° | 109.5° |
| C13 | C11 | C12 | 111.0° | 109.5° |
| C11 | C13 | H11 | 109.5° | 109.5° |
| C11 | C13 | H12 | 109.5° | 109.5° |
| C11 | C13 | H13 | 109.5° | 109.5° |
| C13 | C11 | H14 | 108.4° | 109.5° |
| C3 | C2 | N2 | 110.4° | 109.5° |
| C3 | C2 | C1 | 111.0° | 109.4° |
| C3 | C2 | H3 | 108.1° | 109.5° |
| C2 | C3 | H25 | 108.7° | 109.5° |
| C2 | C3 | H26 | 108.7° | 109.5° |
| N3 | C9 | C8 | 112.0° | 109.4° |
| N3 | C9 | C10 | 111.8° | 109.5° |
| C9 | N3 | H6 | 120.3° | 120.0° |
| N3 | C9 | H16 | 109.0° | 109.5° |
| C2 | N2 | C8 | 123.1° | 120.0° |
| N2 | C2 | C1 | 109.8° | 109.5° |
| N2 | C2 | H3 | 109.0° | 109.5° |
| C2 | N2 | H19 | 118.5° | 120.1° |
| N2 | C8 | C9 | 117.3° | 120.0° |
| N2 | C8 | O6 | 122.6° | 120.0° |
| C8 | N2 | H19 | 118.4° | 119.9° |
| C8 | C9 | C10 | 107.8° | 109.5° |
| C9 | C8 | O6 | 120.0° | 120.0° |
| C8 | C9 | H16 | 108.1° | 109.4° |
| C9 | C10 | C11 | 116.1° | 109.5° |
| C10 | C9 | H16 | 108.1° | 109.5° |
| C9 | C10 | H17 | 107.8° | 109.5° |
| C9 | C10 | H18 | 107.8° | 109.5° |
| C2 | C1 | O1 | 111.4° | 109.5° |
| C1 | C2 | H3 | 108.4° | 109.5° |
| C2 | C1 | S1 | 109.9° | 109.5° |
| C2 | C1 | H28 | 105.8° | 109.5° |
| C10 | C11 | C12 | 110.3° | 109.5° |
| C10 | C11 | H14 | 108.3° | 109.5° |
| C11 | C10 | H17 | 107.8° | 109.4° |
| C11 | C10 | H18 | 107.8° | 109.5° |
| C12 | C11 | H14 | 108.2° | 109.5° |
| C11 | C12 | H21 | 109.5° | 109.4° |
| C11 | C12 | H22 | 109.5° | 109.5° |
| C11 | C12 | H23 | 109.5° | 109.5° |
| C1 | O1 | H20 | 109.5° | 114.0° |
| O1 | C1 | S1 | 109.9° | 109.5° |
| O1 | C1 | H28 | 106.9° | 109.5° |
| H1 | C7 | H2 | 109.5° | 111.0° |
| H4 | C6 | H5 | 109.5° | 110.3° |
| H9 | C15 | H10 | 109.5° | 109.5° |
| H11 | C13 | H12 | 109.5° | 109.4° |
| H11 | C13 | H13 | 109.5° | 109.5° |
| H12 | C13 | H13 | 109.4° | 109.5° |
| H17 | C10 | H18 | 109.5° | 109.5° |
| H21 | C12 | H22 | 109.5° | 109.4° |
| H21 | C12 | H23 | 109.4° | 109.5° |
| H22 | C12 | H23 | 109.5° | 109.5° |
| H25 | C3 | H26 | 109.5° | 109.5° |
| S1 | C1 | H28 | 112.7° | 109.4° |
| C1 | S1 | O7 | 138.5° | 110.6° |
| C1 | S1 | O8 | 138.5° | 104.5° |
| C1 | S1 | O9 | 138.5° | 110.5° |
| H29 | C17 | H30 | 109.4° | 109.5° |
| H34 | C25 | H35 | 109.4° | 110.5° |
| H36 | C26 | H37 | 109.5° | 110.9° |
| O7 | S1 | O8 | 0.0° | 104.3° |
| O7 | S1 | O9 | 0.0° | 121.0° |
| O8 | S1 | O9 | 0.0° | 104.3° |
| S1 | O8 | H27 | 90.0° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | C24 | C25 | N4 | 175.2° | 179.7° |
| O4 | C24 | C25 | C26 | 164.4° | 163.8° |
| O4 | C24 | N4 | C17 | 13.3° | 0.7° |
| O4 | C24 | N4 | C16 | 166.1° | 179.6° |
| O4 | C24 | C25 | H34 | 76.7° | 77.3° |
| O4 | C24 | C25 | H35 | 45.5° | 45.3° |
| C24 | C25 | C26 | H34 | 118.9° | 118.8° |
| C24 | C25 | C26 | H35 | 118.9° | 118.6° |
| C25 | C24 | N4 | C17 | 161.9° | 179.6° |
| C25 | C24 | N4 | C16 | 18.7° | 0.1° |
| C24 | C25 | C26 | C16 | 34.0° | 24.8° |
| C24 | C25 | H34 | H35 | 123.1° | 122.6° |
| C24 | C25 | C26 | H36 | 152.6° | 93.3° |
| C24 | C25 | C26 | H37 | 84.7° | 142.9° |
| N4 | C24 | C25 | C26 | 10.8° | 16.4° |
| C24 | N4 | C17 | C16 | 179.4° | 179.7° |
| C24 | N4 | C17 | C18 | 98.0° | 95.6° |
| C24 | N4 | C16 | C26 | 39.5° | 16.7° |
| C24 | N4 | C16 | C15 | 161.7° | 135.7° |
| C24 | N4 | C16 | H15 | 72.5° | 102.3° |
| C24 | N4 | C17 | H29 | 141.2° | 144.5° |
| C24 | N4 | C17 | H30 | 22.8° | 24.5° |
| N4 | C24 | C25 | H34 | 108.1° | 102.4° |
| N4 | C24 | C25 | H35 | 129.7° | 135.0° |
| C25 | C26 | C16 | N4 | 42.7° | 25.3° |
| C25 | C26 | C16 | H36 | 118.6° | 118.1° |
| C25 | C26 | C16 | H37 | 118.6° | 118.1° |
| C25 | C26 | C16 | C15 | 170.6° | 144.3° |
| C25 | C26 | C16 | H15 | 69.9° | 93.7° |
| C26 | C25 | H34 | H35 | 123.1° | 122.6° |
| C25 | C26 | H36 | H37 | 123.8° | 123.8° |
| C21 | C20 | C19 | H31 | 180.0° | 179.9° |
| C20 | C21 | C22 | H32 | 180.0° | 180.0° |
| C21 | C20 | C19 | C18 | 0.3° | 0.0° |
| C20 | C21 | C22 | F1 | 179.7° | 180.0° |
| C20 | C21 | C22 | C23 | 0.1° | 0.2° |
| C21 | C20 | C19 | H8 | 179.7° | 179.7° |
| C19 | C20 | C21 | C22 | 0.0° | 0.0° |
| C20 | C19 | C18 | H8 | 180.0° | 179.8° |
| C20 | C19 | C18 | C23 | 0.7° | 0.2° |
| C20 | C19 | C18 | C17 | 179.5° | 179.7° |
| C19 | C20 | C21 | H32 | 180.0° | 179.9° |
| C21 | C22 | F1 | C23 | 179.7° | 179.7° |
| C21 | C22 | C23 | C18 | 0.5° | 0.5° |
| C22 | C21 | C20 | H31 | 180.0° | 180.0° |
| C21 | C22 | C23 | H33 | 179.5° | 180.0° |
| C19 | C18 | C17 | N4 | 146.7° | 94.9° |
| C19 | C18 | C23 | C22 | 0.8° | 0.5° |
| C19 | C18 | C23 | C17 | 178.8° | 179.9° |
| C19 | C18 | C17 | H29 | 92.5° | 25.1° |
| C19 | C18 | C17 | H30 | 25.9° | 145.1° |
| C18 | C19 | C20 | H31 | 179.7° | 180.0° |
| C19 | C18 | C23 | H33 | 179.2° | 180.0° |
| N4 | C17 | C18 | C23 | 34.5° | 85.1° |
| N4 | C17 | C18 | H29 | 120.8° | 120.0° |
| N4 | C17 | C18 | H30 | 120.8° | 120.0° |
| C17 | N4 | C16 | C26 | 141.1° | 163.0° |
| C17 | N4 | C16 | C15 | 18.8° | 44.0° |
| C17 | N4 | C16 | H15 | 106.9° | 77.9° |
| N4 | C17 | H29 | H30 | 117.5° | 120.0° |
| C16 | N4 | C17 | C18 | 81.4° | 84.7° |
| N4 | C16 | C26 | C15 | 127.9° | 119.0° |
| N4 | C16 | C26 | H15 | 112.6° | 119.0° |
| N4 | C16 | C15 | H15 | 126.0° | 121.9° |
| N4 | C16 | C15 | O3 | 130.5° | 63.8° |
| N4 | C16 | C15 | H9 | 110.0° | 56.1° |
| N4 | C16 | C15 | H10 | 11.1° | 176.2° |
| C16 | N4 | C17 | H29 | 39.4° | 35.2° |
| C16 | N4 | C17 | H30 | 157.8° | 155.2° |
| N4 | C16 | C26 | H36 | 161.4° | 92.9° |
| N4 | C16 | C26 | H37 | 75.9° | 143.4° |
| F1 | C22 | C23 | C18 | 179.8° | 179.8° |
| F1 | C22 | C21 | H32 | 0.2° | 0.1° |
| F1 | C22 | C23 | H33 | 0.2° | 0.2° |
| C22 | C23 | C18 | H33 | 180.0° | 179.5° |
| C22 | C23 | C18 | C17 | 179.6° | 179.4° |
| C23 | C22 | C21 | H32 | 179.9° | 179.8° |
| C23 | C18 | C19 | H8 | 179.3° | 180.0° |
| C23 | C18 | C17 | H29 | 86.3° | 154.9° |
| C23 | C18 | C17 | H30 | 155.4° | 35.0° |
| C17 | C18 | C19 | H8 | 0.5° | 0.0° |
| C18 | C17 | H29 | H30 | 117.5° | 120.0° |
| C17 | C18 | C23 | H33 | 0.4° | 0.1° |
| O2 | C5 | N1 | C4 | 179.3° | 179.9° |
| O2 | C5 | N1 | C6 | 176.4° | 179.6° |
| O2 | C5 | C4 | C3 | 44.0° | 45.0° |
| O2 | C5 | C4 | C7 | 168.6° | 163.7° |
| O2 | C5 | N1 | H7 | 3.6° | 0.3° |
| O2 | C5 | C4 | H24 | 76.1° | 77.5° |
| C26 | C16 | C15 | H15 | 119.4° | 122.0° |
| C26 | C16 | C15 | O3 | 114.9° | 52.2° |
| C26 | C16 | C15 | H9 | 4.6° | 172.2° |
| C26 | C16 | C15 | H10 | 125.7° | 67.8° |
| C16 | C26 | C25 | H34 | 85.0° | 94.0° |
| C16 | C26 | C25 | H35 | 152.9° | 143.4° |
| C16 | C26 | H36 | H37 | 123.9° | 123.7° |
| C16 | C15 | O3 | H9 | 119.5° | 120.0° |
| C16 | C15 | O3 | H10 | 119.5° | 120.0° |
| C16 | C15 | O3 | C14 | 73.4° | 180.0° |
| C16 | C15 | H9 | H10 | 121.5° | 120.0° |
| C15 | C16 | C26 | H36 | 70.7° | 26.2° |
| C15 | C16 | C26 | H37 | 52.0° | 97.6° |
| C5 | N1 | C6 | H7 | 180.0° | 179.9° |
| N1 | C5 | C4 | C3 | 136.7° | 134.9° |
| N1 | C5 | C4 | C7 | 12.1° | 16.2° |
| C5 | N1 | C6 | C7 | 16.6° | 17.1° |
| C5 | N1 | C6 | H4 | 102.4° | 136.0° |
| C5 | N1 | C6 | H5 | 135.6° | 101.9° |
| N1 | C5 | C4 | H24 | 103.2° | 102.6° |
| C4 | C5 | N1 | C6 | 2.9° | 0.5° |
| C5 | C4 | C3 | C7 | 118.1° | 114.8° |
| C5 | C4 | C3 | H24 | 120.2° | 122.6° |
| C5 | C4 | C7 | H24 | 115.5° | 118.8° |
| C5 | C4 | C7 | C6 | 21.4° | 24.8° |
| C5 | C4 | C3 | C2 | 176.7° | 174.8° |
| C5 | C4 | C7 | H1 | 97.8° | 142.9° |
| C5 | C4 | C7 | H2 | 140.7° | 93.3° |
| C4 | C5 | N1 | H7 | 177.1° | 179.7° |
| C5 | C4 | C3 | H25 | 62.9° | 54.8° |
| C5 | C4 | C3 | H26 | 56.3° | 65.1° |
| N1 | C6 | C7 | C4 | 22.9° | 25.4° |
| N1 | C6 | C7 | H4 | 119.0° | 118.9° |
| N1 | C6 | C7 | H5 | 119.0° | 119.1° |
| N1 | C6 | C7 | H1 | 96.3° | 143.5° |
| N1 | C6 | C7 | H2 | 142.2° | 92.7° |
| N1 | C6 | H4 | H5 | 122.8° | 122.1° |
| O5 | C14 | O3 | C15 | 118.8° | 0.3° |
| O5 | C14 | O3 | N3 | 174.9° | 179.7° |
| O5 | C14 | N3 | C9 | 15.8° | 5.0° |
| O5 | C14 | N3 | H6 | 164.2° | 174.9° |
| C15 | O3 | C14 | N3 | 56.1° | 180.0° |
| O3 | C15 | H9 | H10 | 121.5° | 120.0° |
| O3 | C15 | C16 | H15 | 4.5° | 174.3° |
| C3 | C4 | C7 | H24 | 121.7° | 122.6° |
| C3 | C4 | C7 | C6 | 144.3° | 143.5° |
| C4 | C3 | C2 | H25 | 120.4° | 119.9° |
| C4 | C3 | C2 | H26 | 120.4° | 120.0° |
| C4 | C3 | C2 | N2 | 64.8° | 65.4° |
| C4 | C3 | C2 | C1 | 173.1° | 174.6° |
| C3 | C4 | C7 | H1 | 25.1° | 98.5° |
| C3 | C4 | C7 | H2 | 96.5° | 25.4° |
| C4 | C3 | C2 | H3 | 54.4° | 54.6° |
| C4 | C3 | H25 | H26 | 118.7° | 120.0° |
| C4 | C7 | C6 | H1 | 119.2° | 118.1° |
| C4 | C7 | C6 | H2 | 119.3° | 118.1° |
| C7 | C4 | C3 | C2 | 65.2° | 70.4° |
| C4 | C7 | H1 | H2 | 122.2° | 123.8° |
| C4 | C7 | C6 | H4 | 96.1° | 144.4° |
| C4 | C7 | C6 | H5 | 141.9° | 93.7° |
| C7 | C4 | C3 | H25 | 55.2° | 169.6° |
| C7 | C4 | C3 | H26 | 174.4° | 49.7° |
| C6 | C7 | H1 | H2 | 122.2° | 123.8° |
| C7 | C6 | H4 | H5 | 122.9° | 121.9° |
| C7 | C6 | N1 | H7 | 163.4° | 163.1° |
| C6 | C7 | C4 | H24 | 94.0° | 94.0° |
| O3 | C14 | N3 | C9 | 169.4° | 175.3° |
| O3 | C14 | N3 | H6 | 10.6° | 4.8° |
| C14 | O3 | C15 | H9 | 46.1° | 60.0° |
| C14 | O3 | C15 | H10 | 167.1° | 60.0° |
| C14 | N3 | C9 | H6 | 180.0° | 179.9° |
| C14 | N3 | C9 | C8 | 62.0° | 151.4° |
| C14 | N3 | C9 | C10 | 177.0° | 88.6° |
| C14 | N3 | C9 | H16 | 57.5° | 31.4° |
| C13 | C11 | C10 | C9 | 58.7° | 173.2° |
| C13 | C11 | C10 | C12 | 123.1° | 120.0° |
| C13 | C11 | C10 | H14 | 118.6° | 120.0° |
| C13 | C11 | C12 | H14 | 118.9° | 120.0° |
| C11 | C13 | H11 | H12 | 120.0° | 120.0° |
| C11 | C13 | H11 | H13 | 120.0° | 120.0° |
| C11 | C13 | H12 | H13 | 120.0° | 120.0° |
| C13 | C11 | C10 | H17 | 179.7° | 53.3° |
| C13 | C11 | C10 | H18 | 62.2° | 66.7° |
| C13 | C11 | C12 | H21 | 180.0° | 55.9° |
| C13 | C11 | C12 | H22 | 60.0° | 64.0° |
| C13 | C11 | C12 | H23 | 60.0° | 175.9° |
| C3 | C2 | N2 | C1 | 122.8° | 119.9° |
| C3 | C2 | N2 | H3 | 118.6° | 120.0° |
| C3 | C2 | N2 | C8 | 139.5° | 153.2° |
| C3 | C2 | C1 | H3 | 118.6° | 120.0° |
| C3 | C2 | C1 | O1 | 176.6° | 175.0° |
| C3 | C2 | N2 | H19 | 40.5° | 26.8° |
| C2 | C3 | C4 | H24 | 56.5° | 52.3° |
| C2 | C3 | H25 | H26 | 118.7° | 120.1° |
| C3 | C2 | C1 | S1 | 61.3° | 65.0° |
| C3 | C2 | C1 | H28 | 60.7° | 55.0° |
| N3 | C9 | C8 | N2 | 113.1° | 173.9° |
| N3 | C9 | C8 | C10 | 123.4° | 120.0° |
| N3 | C9 | C8 | H16 | 120.0° | 120.0° |
| N3 | C9 | C10 | H16 | 119.9° | 120.0° |
| N3 | C9 | C10 | C11 | 55.6° | 169.6° |
| N3 | C9 | C8 | O6 | 69.7° | 6.2° |
| N3 | C9 | C10 | H17 | 65.3° | 70.5° |
| N3 | C9 | C10 | H18 | 176.6° | 49.5° |
| C2 | N2 | C8 | H19 | 180.0° | 180.0° |
| C2 | N2 | C8 | C9 | 175.6° | 174.1° |
| N2 | C2 | C1 | H3 | 119.0° | 120.0° |
| C2 | N2 | C8 | O6 | 7.3° | 6.0° |
| N2 | C2 | C1 | O1 | 61.0° | 65.0° |
| N2 | C2 | C3 | H25 | 174.8° | 54.6° |
| N2 | C2 | C3 | H26 | 55.6° | 174.6° |
| N2 | C2 | C1 | S1 | 61.1° | 55.0° |
| N2 | C2 | C1 | H28 | 176.9° | 175.0° |
| N2 | C8 | C9 | O6 | 177.2° | 179.9° |
| N2 | C8 | C9 | C10 | 123.5° | 66.1° |
| C8 | N2 | C2 | C1 | 97.7° | 86.9° |
| C8 | N2 | C2 | H3 | 20.8° | 33.2° |
| N2 | C8 | C9 | H16 | 6.9° | 53.9° |
| C8 | C9 | C10 | H16 | 116.6° | 120.0° |
| C8 | C9 | C10 | C11 | 179.1° | 70.4° |
| C8 | C9 | N3 | H6 | 118.0° | 28.7° |
| C8 | C9 | C10 | H17 | 58.2° | 49.5° |
| C8 | C9 | C10 | H18 | 59.9° | 169.5° |
| C9 | C8 | N2 | H19 | 4.4° | 5.9° |
| C9 | C10 | C11 | H17 | 121.0° | 120.0° |
| C9 | C10 | C11 | H18 | 121.0° | 120.0° |
| C9 | C10 | C11 | C12 | 178.1° | 66.8° |
| C10 | C9 | C8 | O6 | 53.7° | 113.8° |
| C10 | C9 | N3 | H6 | 3.0° | 91.3° |
| C9 | C10 | C11 | H14 | 59.9° | 53.2° |
| C9 | C10 | H17 | H18 | 117.0° | 120.0° |
| C2 | C1 | O1 | S1 | 122.1° | 120.0° |
| C2 | C1 | O1 | H28 | 115.2° | 120.0° |
| C1 | C2 | N2 | H19 | 82.3° | 93.1° |
| C2 | C1 | O1 | H20 | 180.0° | 60.0° |
| C1 | C2 | C3 | H25 | 52.7° | 65.4° |
| C1 | C2 | C3 | H26 | 66.5° | 54.7° |
| C2 | C1 | S1 | H28 | 117.8° | 120.0° |
| C2 | C1 | S1 | O7 | 73.9° | 68.3° |
| C2 | C1 | S1 | O8 | 73.9° | 180.0° |
| C2 | C1 | S1 | O9 | 73.9° | 68.4° |
| C10 | C11 | C12 | H14 | 118.3° | 120.0° |
| C10 | C11 | C13 | H11 | 180.0° | 60.0° |
| C10 | C11 | C13 | H12 | 60.0° | 180.0° |
| C10 | C11 | C13 | H13 | 60.0° | 60.0° |
| C11 | C10 | C9 | H16 | 64.3° | 49.5° |
| C11 | C10 | H17 | H18 | 117.0° | 120.0° |
| C10 | C11 | C12 | H21 | 57.2° | 64.1° |
| C10 | C11 | C12 | H22 | 62.9° | 175.9° |
| C10 | C11 | C12 | H23 | 177.1° | 55.9° |
| C12 | C11 | C13 | H11 | 57.3° | 180.0° |
| C12 | C11 | C13 | H12 | 62.7° | 60.0° |
| C12 | C11 | C13 | H13 | 177.3° | 60.0° |
| C12 | C11 | C10 | H17 | 57.2° | 173.3° |
| C12 | C11 | C10 | H18 | 60.9° | 53.3° |
| C11 | C12 | H21 | H22 | 120.0° | 120.0° |
| C11 | C12 | H21 | H23 | 120.0° | 120.0° |
| C11 | C12 | H22 | H23 | 120.0° | 120.0° |
| O6 | C8 | C9 | H16 | 170.3° | 126.2° |
| O6 | C8 | N2 | H19 | 172.7° | 174.1° |
| O1 | C1 | C2 | H3 | 58.0° | 55.0° |
| O1 | C1 | S1 | H28 | 119.2° | 120.0° |
| O1 | C1 | S1 | O7 | 163.2° | 51.7° |
| O1 | C1 | S1 | O8 | 163.2° | 60.0° |
| O1 | C1 | S1 | O9 | 163.2° | 171.6° |
| H1 | C7 | C6 | H4 | 144.7° | 97.5° |
| H1 | C7 | C6 | H5 | 22.7° | 24.4° |
| H1 | C7 | C4 | H24 | 146.7° | 24.1° |
| H2 | C7 | C6 | H4 | 23.2° | 26.3° |
| H2 | C7 | C6 | H5 | 98.8° | 148.2° |
| H2 | C7 | C4 | H24 | 25.2° | 147.9° |
| H3 | C2 | N2 | H19 | 159.2° | 146.8° |
| H3 | C2 | C3 | H25 | 66.1° | 174.6° |
| H3 | C2 | C3 | H26 | 174.8° | 65.3° |
| H3 | C2 | C1 | S1 | 180.0° | 175.0° |
| H3 | C2 | C1 | H28 | 57.9° | 65.0° |
| H4 | C6 | N1 | H7 | 77.6° | 44.2° |
| H5 | C6 | N1 | H7 | 44.4° | 77.9° |
| H6 | N3 | C9 | H16 | 122.5° | 148.6° |
| H8 | C19 | C20 | H31 | 0.3° | 0.2° |
| H9 | C15 | C16 | H15 | 124.0° | 65.8° |
| H10 | C15 | C16 | H15 | 115.0° | 54.3° |
| H11 | C13 | H12 | H13 | 120.0° | 120.0° |
| H11 | C13 | C11 | H14 | 61.5° | 60.0° |
| H12 | C13 | C11 | H14 | 178.5° | 60.0° |
| H13 | C13 | C11 | H14 | 58.5° | 180.0° |
| H14 | C11 | C10 | H17 | 61.1° | 66.7° |
| H14 | C11 | C10 | H18 | 179.2° | 173.3° |
| H14 | C11 | C12 | H21 | 61.1° | 175.9° |
| H14 | C11 | C12 | H22 | 178.9° | 56.0° |
| H14 | C11 | C12 | H23 | 58.9° | 64.1° |
| H15 | C16 | C26 | H36 | 48.7° | 148.1° |
| H15 | C16 | C26 | H37 | 171.5° | 24.4° |
| H16 | C9 | C10 | H17 | 174.8° | 169.5° |
| H16 | C9 | C10 | H18 | 56.7° | 70.5° |
| H20 | O1 | C1 | S1 | 57.9° | 60.0° |
| H20 | O1 | C1 | H28 | 64.8° | 180.0° |
| H21 | C12 | H22 | H23 | 120.0° | 120.0° |
| H24 | C4 | C3 | H25 | 176.9° | 67.7° |
| H24 | C4 | C3 | H26 | 63.9° | 172.3° |
| C1 | S1 | O7 | O8 | 90.0° | 111.8° |
| C1 | S1 | O7 | O9 | 90.0° | 131.5° |
| C1 | S1 | O8 | O9 | 90.0° | 116.1° |
| C1 | S1 | O8 | H27 | 90.0° | 180.0° |
| H28 | C1 | S1 | O7 | 43.9° | 171.7° |
| H28 | C1 | S1 | O8 | 43.9° | 60.0° |
| H28 | C1 | S1 | O9 | 43.9° | 51.7° |
| H31 | C20 | C21 | H32 | 0.0° | 0.0° |
| H34 | C25 | C26 | H36 | 33.7° | 148.0° |
| H34 | C25 | C26 | H37 | 156.3° | 24.1° |
| H35 | C25 | C26 | H36 | 88.5° | 25.3° |
| H35 | C25 | C26 | H37 | 34.2° | 98.5° |
| O7 | S1 | O8 | O9 | 90.0° | 127.8° |
| O7 | S1 | O8 | H27 | 90.0° | 63.9° |
| O9 | S1 | O8 | H27 | 90.0° | 63.9° |
