A1AIR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C13 | sing | 1.35Å | 1.36Å | |
| C33 | C30 | sing | 1.53Å | 1.51Å | |
| C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.38Å | Aromatic |
| C30 | C16 | sing | 1.51Å | 1.52Å | |
| C14 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | O3 | doub | 1.21Å | 1.23Å | |
| C16 | N6 | sing | 1.35Å | 1.37Å | |
| C27 | O1 | sing | 1.43Å | 1.43Å | |
| C27 | C28 | sing | 1.53Å | 1.49Å | |
| C15 | O1 | sing | 1.36Å | 1.37Å | |
| C15 | C8 | doub | 1.40Å | 1.40Å | Aromatic |
| C11 | C8 | sing | 1.40Å | 1.38Å | Aromatic |
| C11 | F2 | sing | 1.35Å | 1.35Å | |
| C24 | N6 | sing | 1.48Å | 1.47Å | |
| C24 | C34 | sing | 1.53Å | 1.52Å | |
| C24 | C22 | sing | 1.51Å | 1.50Å | |
| N6 | C25 | sing | 1.47Å | 1.47Å | |
| C28 | O2 | sing | 1.43Å | 1.42Å | |
| C8 | C5 | sing | 1.48Å | 1.49Å | |
| O2 | C29 | sing | 1.43Å | 1.42Å | |
| C22 | C21 | doub | 1.34Å | 1.36Å | Aromatic |
| C22 | N2 | sing | 1.35Å | 1.35Å | Aromatic |
| C21 | C9 | sing | 1.41Å | 1.40Å | Aromatic |
| C25 | C26 | sing | 1.53Å | 1.51Å | |
| S1 | C1 | sing | 1.76Å | 1.67Å | Aromatic |
| S1 | C6 | sing | 1.75Å | 1.67Å | Aromatic |
| N2 | C26 | sing | 1.47Å | 1.45Å | |
| N2 | N3 | sing | 1.40Å | 1.37Å | Aromatic |
| C5 | C1 | doub | 1.41Å | 1.42Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.42Å | Aromatic |
| C9 | N3 | doub | 1.32Å | 1.34Å | Aromatic |
| C9 | C4 | sing | 1.48Å | 1.47Å | |
| C1 | C2 | sing | 1.40Å | 1.41Å | Aromatic |
| C4 | N1 | doub | 1.33Å | 1.34Å | Aromatic |
| C6 | C7 | doub | 1.32Å | 1.34Å | Aromatic |
| C2 | C7 | sing | 1.45Å | 1.44Å | Aromatic |
| C2 | C3 | doub | 1.42Å | 1.41Å | Aromatic |
| N1 | C3 | sing | 1.32Å | 1.35Å | Aromatic |
| C3 | C10 | sing | 1.48Å | 1.48Å | |
| C10 | C20 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | C31 | sing | 1.40Å | 1.41Å | Aromatic |
| C20 | C19 | sing | 1.40Å | 1.39Å | Aromatic |
| C31 | C17 | doub | 1.36Å | 1.38Å | Aromatic |
| C19 | C23 | sing | 1.46Å | 1.42Å | Aromatic |
| C19 | C18 | doub | 1.41Å | 1.41Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.40Å | Aromatic |
| C23 | N5 | doub | 1.30Å | 1.32Å | Aromatic |
| C18 | N4 | sing | 1.37Å | 1.37Å | Aromatic |
| N5 | N4 | sing | 1.40Å | 1.37Å | Aromatic |
| N4 | C32 | sing | 1.47Å | 1.46Å | |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C12 | H3 | sing | 1.08Å | 1.08Å | |
| C14 | H4 | sing | 1.08Å | 1.08Å | |
| C17 | H5 | sing | 1.08Å | 1.08Å | |
| C20 | H6 | sing | 1.08Å | 1.08Å | |
| C21 | H7 | sing | 1.08Å | 1.08Å | |
| C23 | H8 | sing | 1.08Å | 1.08Å | |
| C24 | H9 | sing | 1.09Å | 1.10Å | |
| C25 | H10 | sing | 1.09Å | 1.10Å | |
| C25 | H11 | sing | 1.09Å | 1.10Å | |
| C26 | H12 | sing | 1.09Å | 1.10Å | |
| C26 | H13 | sing | 1.09Å | 1.10Å | |
| C27 | H14 | sing | 1.09Å | 1.10Å | |
| C27 | H15 | sing | 1.09Å | 1.10Å | |
| C28 | H16 | sing | 1.09Å | 1.10Å | |
| C28 | H17 | sing | 1.09Å | 1.10Å | |
| C29 | H18 | sing | 1.09Å | 1.10Å | |
| C29 | H19 | sing | 1.09Å | 1.10Å | |
| C29 | H20 | sing | 1.09Å | 1.10Å | |
| C30 | H21 | sing | 1.09Å | 1.10Å | |
| C30 | H22 | sing | 1.09Å | 1.10Å | |
| C31 | H23 | sing | 1.08Å | 1.08Å | |
| C32 | H24 | sing | 1.09Å | 1.10Å | |
| C32 | H25 | sing | 1.09Å | 1.10Å | |
| C32 | H26 | sing | 1.09Å | 1.10Å | |
| C33 | H27 | sing | 1.09Å | 1.10Å | |
| C33 | H28 | sing | 1.09Å | 1.10Å | |
| C33 | H29 | sing | 1.09Å | 1.10Å | |
| C34 | H30 | sing | 1.09Å | 1.10Å | |
| C34 | H31 | sing | 1.09Å | 1.10Å | |
| C34 | H32 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C13 | C14 | 117.8° | 119.8° |
| F1 | C13 | C12 | 119.2° | 119.8° |
| C33 | C30 | C16 | 113.1° | 109.5° |
| C33 | C30 | H21 | 108.6° | 109.5° |
| C33 | C30 | H22 | 108.6° | 109.5° |
| C30 | C33 | H27 | 109.5° | 109.4° |
| C30 | C33 | H28 | 109.5° | 109.5° |
| C30 | C33 | H29 | 109.5° | 109.4° |
| C14 | C13 | C12 | 123.1° | 120.3° |
| C13 | C14 | C15 | 118.1° | 120.1° |
| C13 | C14 | H4 | 120.9° | 120.0° |
| C13 | C12 | C11 | 117.5° | 120.2° |
| C13 | C12 | H3 | 121.3° | 119.9° |
| C30 | C16 | O3 | 118.9° | 120.0° |
| C30 | C16 | N6 | 120.5° | 120.0° |
| C16 | C30 | H21 | 108.5° | 109.5° |
| C16 | C30 | H22 | 108.6° | 109.4° |
| C14 | C15 | O1 | 122.2° | 120.1° |
| C14 | C15 | C8 | 120.6° | 119.8° |
| C15 | C14 | H4 | 120.9° | 120.0° |
| C12 | C11 | C8 | 122.0° | 119.9° |
| C12 | C11 | F2 | 118.8° | 120.0° |
| C11 | C12 | H3 | 121.3° | 119.9° |
| O3 | C16 | N6 | 120.6° | 120.1° |
| C16 | N6 | C24 | 125.0° | 121.0° |
| C16 | N6 | C25 | 118.7° | 121.1° |
| O1 | C27 | C28 | 108.6° | 109.5° |
| C27 | O1 | C15 | 119.3° | 117.0° |
| O1 | C27 | H14 | 109.7° | 109.4° |
| O1 | C27 | H15 | 109.7° | 109.5° |
| C27 | C28 | O2 | 110.3° | 109.5° |
| C28 | C27 | H14 | 109.7° | 109.5° |
| C28 | C27 | H15 | 109.7° | 109.5° |
| C27 | C28 | H16 | 109.3° | 109.5° |
| C27 | C28 | H17 | 109.2° | 109.5° |
| O1 | C15 | C8 | 117.2° | 120.1° |
| C15 | C8 | C11 | 118.8° | 119.7° |
| C15 | C8 | C5 | 118.2° | 120.1° |
| C8 | C11 | F2 | 119.3° | 120.1° |
| C11 | C8 | C5 | 123.0° | 120.1° |
| N6 | C24 | C34 | 111.0° | 109.9° |
| N6 | C24 | C22 | 112.8° | 107.0° |
| C24 | N6 | C25 | 116.3° | 118.0° |
| N6 | C24 | H9 | 108.4° | 109.9° |
| C34 | C24 | C22 | 108.5° | 110.0° |
| C34 | C24 | H9 | 107.8° | 110.0° |
| C24 | C34 | H30 | 109.5° | 109.5° |
| C24 | C34 | H31 | 109.5° | 109.4° |
| C24 | C34 | H32 | 109.5° | 109.5° |
| C24 | C22 | C21 | 131.7° | 127.7° |
| C24 | C22 | N2 | 121.8° | 124.0° |
| C22 | C24 | H9 | 108.1° | 110.0° |
| N6 | C25 | C26 | 113.2° | 109.3° |
| N6 | C25 | H10 | 108.5° | 109.5° |
| N6 | C25 | H11 | 108.5° | 109.6° |
| C28 | O2 | C29 | 115.6° | 114.0° |
| O2 | C28 | H16 | 109.3° | 109.5° |
| O2 | C28 | H17 | 109.3° | 109.4° |
| C8 | C5 | C1 | 115.7° | 120.4° |
| C8 | C5 | C4 | 125.2° | 120.5° |
| O2 | C29 | H18 | 109.5° | 109.5° |
| O2 | C29 | H19 | 109.4° | 109.5° |
| O2 | C29 | H20 | 109.5° | 109.5° |
| C21 | C22 | N2 | 106.5° | 108.3° |
| C22 | C21 | C9 | 106.8° | 107.7° |
| C22 | C21 | H7 | 126.6° | 126.2° |
| C22 | N2 | C26 | 125.5° | 124.9° |
| C22 | N2 | N3 | 112.1° | 108.0° |
| C21 | C9 | N3 | 110.0° | 107.9° |
| C21 | C9 | C4 | 125.7° | 126.1° |
| C9 | C21 | H7 | 126.6° | 126.1° |
| C25 | C26 | N2 | 108.9° | 109.2° |
| C26 | C25 | H10 | 108.5° | 109.5° |
| C26 | C25 | H11 | 108.5° | 109.5° |
| C25 | C26 | H12 | 109.6° | 109.6° |
| C25 | C26 | H13 | 109.6° | 109.5° |
| C1 | S1 | C6 | 94.3° | 92.1° |
| S1 | C1 | C5 | 130.6° | 131.4° |
| S1 | C1 | C2 | 110.2° | 109.8° |
| S1 | C6 | C7 | 112.6° | 111.4° |
| S1 | C6 | H1 | 123.7° | 124.4° |
| C26 | N2 | N3 | 122.4° | 127.1° |
| N2 | C26 | H12 | 109.6° | 109.5° |
| N2 | C26 | H13 | 109.6° | 109.5° |
| N2 | N3 | C9 | 104.7° | 108.1° |
| C1 | C5 | C4 | 118.9° | 119.1° |
| C5 | C1 | C2 | 119.2° | 118.8° |
| C5 | C4 | C9 | 124.1° | 119.7° |
| C5 | C4 | N1 | 120.4° | 120.7° |
| N3 | C9 | C4 | 124.3° | 126.0° |
| C9 | C4 | N1 | 115.5° | 119.6° |
| C1 | C2 | C7 | 111.2° | 111.8° |
| C1 | C2 | C3 | 118.5° | 118.1° |
| C4 | N1 | C3 | 121.6° | 122.3° |
| C6 | C7 | C2 | 111.7° | 114.9° |
| C7 | C6 | H1 | 123.7° | 124.3° |
| C6 | C7 | H2 | 124.2° | 122.6° |
| C7 | C2 | C3 | 130.3° | 130.0° |
| C2 | C7 | H2 | 124.1° | 122.5° |
| C2 | C3 | N1 | 121.4° | 121.1° |
| C2 | C3 | C10 | 123.2° | 119.5° |
| N1 | C3 | C10 | 115.3° | 119.4° |
| C3 | C10 | C20 | 119.2° | 119.9° |
| C3 | C10 | C31 | 120.9° | 119.9° |
| C20 | C10 | C31 | 119.8° | 120.2° |
| C10 | C20 | C19 | 119.6° | 119.4° |
| C10 | C20 | H6 | 120.2° | 120.3° |
| C10 | C31 | C17 | 121.7° | 120.7° |
| C10 | C31 | H23 | 119.2° | 119.7° |
| C20 | C19 | C23 | 136.3° | 133.9° |
| C20 | C19 | C18 | 119.3° | 119.8° |
| C19 | C20 | H6 | 120.2° | 120.3° |
| C31 | C17 | C18 | 117.5° | 120.2° |
| C31 | C17 | H5 | 121.3° | 120.0° |
| C17 | C31 | H23 | 119.2° | 119.6° |
| C23 | C19 | C18 | 104.4° | 106.3° |
| C19 | C23 | N5 | 112.0° | 107.7° |
| C19 | C23 | H8 | 124.0° | 126.1° |
| C19 | C18 | C17 | 122.0° | 119.7° |
| C19 | C18 | N4 | 106.3° | 106.7° |
| C17 | C18 | N4 | 131.6° | 133.6° |
| C18 | C17 | H5 | 121.2° | 119.8° |
| C23 | N5 | N4 | 105.7° | 110.1° |
| N5 | C23 | H8 | 124.0° | 126.1° |
| C18 | N4 | N5 | 111.6° | 109.1° |
| C18 | N4 | C32 | 127.8° | 125.5° |
| N5 | N4 | C32 | 120.7° | 125.4° |
| N4 | C32 | H24 | 109.5° | 109.5° |
| N4 | C32 | H25 | 109.5° | 109.5° |
| N4 | C32 | H26 | 109.5° | 109.4° |
| H10 | C25 | H11 | 109.5° | 109.5° |
| H12 | C26 | H13 | 109.5° | 109.5° |
| H14 | C27 | H15 | 109.5° | 109.5° |
| H16 | C28 | H17 | 109.5° | 109.5° |
| H18 | C29 | H19 | 109.5° | 109.5° |
| H18 | C29 | H20 | 109.5° | 109.4° |
| H19 | C29 | H20 | 109.5° | 109.4° |
| H21 | C30 | H22 | 109.5° | 109.5° |
| H24 | C32 | H25 | 109.5° | 109.5° |
| H24 | C32 | H26 | 109.4° | 109.5° |
| H25 | C32 | H26 | 109.5° | 109.4° |
| H27 | C33 | H28 | 109.5° | 109.5° |
| H27 | C33 | H29 | 109.5° | 109.5° |
| H28 | C33 | H29 | 109.4° | 109.5° |
| H30 | C34 | H31 | 109.4° | 109.5° |
| H30 | C34 | H32 | 109.5° | 109.5° |
| H31 | C34 | H32 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C13 | C14 | C12 | 179.8° | 179.7° |
| F1 | C13 | C14 | C15 | 179.8° | 180.0° |
| F1 | C13 | C12 | C11 | 179.8° | 179.7° |
| F1 | C13 | C12 | H3 | 0.2° | 0.2° |
| F1 | C13 | C14 | H4 | 0.2° | 0.3° |
| C33 | C30 | C16 | H21 | 120.5° | 120.0° |
| C33 | C30 | C16 | H22 | 120.6° | 120.0° |
| C33 | C30 | C16 | O3 | 31.9° | 0.0° |
| C33 | C30 | C16 | N6 | 148.6° | 180.0° |
| C33 | C30 | H21 | H22 | 118.3° | 120.0° |
| C30 | C33 | H27 | H28 | 120.0° | 120.0° |
| C30 | C33 | H27 | H29 | 120.0° | 120.0° |
| C30 | C33 | H28 | H29 | 120.0° | 120.0° |
| C13 | C14 | C15 | H4 | 180.0° | 179.8° |
| C14 | C13 | C12 | C11 | 0.0° | 0.1° |
| C13 | C14 | C15 | O1 | 179.9° | 180.0° |
| C13 | C14 | C15 | C8 | 0.8° | 0.5° |
| C14 | C13 | C12 | H3 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.0° | 0.2° |
| C13 | C12 | C11 | H3 | 180.0° | 179.9° |
| C13 | C12 | C11 | C8 | 0.8° | 0.0° |
| C13 | C12 | C11 | F2 | 180.0° | 179.9° |
| C12 | C13 | C14 | H4 | 180.0° | 180.0° |
| C30 | C16 | O3 | N6 | 179.6° | 180.0° |
| C30 | C16 | N6 | C24 | 0.8° | 174.5° |
| C30 | C16 | N6 | C25 | 179.8° | 5.5° |
| C16 | C30 | H21 | H22 | 118.3° | 120.0° |
| C16 | C30 | C33 | H27 | 180.0° | 60.0° |
| C16 | C30 | C33 | H28 | 60.0° | 180.0° |
| C16 | C30 | C33 | H29 | 60.0° | 60.0° |
| C14 | C15 | O1 | C27 | 22.0° | 0.0° |
| C14 | C15 | O1 | C8 | 179.1° | 179.5° |
| C14 | C15 | C8 | C11 | 1.6° | 0.5° |
| C14 | C15 | C8 | C5 | 178.6° | 179.8° |
| C12 | C11 | C8 | C15 | 1.6° | 0.3° |
| C12 | C11 | C8 | F2 | 179.1° | 180.0° |
| C12 | C11 | C8 | C5 | 178.5° | 180.0° |
| O3 | C16 | N6 | C24 | 179.7° | 5.5° |
| O3 | C16 | N6 | C25 | 0.6° | 174.5° |
| O3 | C16 | C30 | H21 | 152.4° | 120.0° |
| O3 | C16 | C30 | H22 | 88.7° | 120.0° |
| C16 | N6 | C24 | C25 | 179.1° | 179.9° |
| C16 | N6 | C24 | C34 | 85.9° | 17.6° |
| C16 | N6 | C24 | C22 | 152.0° | 137.0° |
| C16 | N6 | C25 | C26 | 127.3° | 116.3° |
| C16 | N6 | C24 | H9 | 32.4° | 103.6° |
| C16 | N6 | C25 | H10 | 6.8° | 3.6° |
| C16 | N6 | C25 | H11 | 112.1° | 123.7° |
| N6 | C16 | C30 | H21 | 28.0° | 60.0° |
| N6 | C16 | C30 | H22 | 90.9° | 60.0° |
| O1 | C27 | C28 | H14 | 119.9° | 120.0° |
| O1 | C27 | C28 | H15 | 119.9° | 120.0° |
| C27 | O1 | C15 | C8 | 157.1° | 179.5° |
| O1 | C27 | C28 | O2 | 96.4° | 65.0° |
| O1 | C27 | H14 | H15 | 120.4° | 120.0° |
| O1 | C27 | C28 | H16 | 23.7° | 175.0° |
| O1 | C27 | C28 | H17 | 143.5° | 55.0° |
| C28 | C27 | O1 | C15 | 178.5° | 180.0° |
| C27 | C28 | O2 | H16 | 120.1° | 120.0° |
| C27 | C28 | O2 | H17 | 120.1° | 120.0° |
| C27 | C28 | O2 | C29 | 120.6° | 180.0° |
| C28 | C27 | H14 | H15 | 120.4° | 120.0° |
| C27 | C28 | H16 | H17 | 119.6° | 120.0° |
| O1 | C15 | C8 | C11 | 179.3° | 180.0° |
| O1 | C15 | C8 | C5 | 2.3° | 0.3° |
| O1 | C15 | C14 | H4 | 0.1° | 0.2° |
| C15 | O1 | C27 | H14 | 61.6° | 60.0° |
| C15 | O1 | C27 | H15 | 58.6° | 60.0° |
| C15 | C8 | C11 | C5 | 176.8° | 179.7° |
| C15 | C8 | C11 | F2 | 179.2° | 179.8° |
| C15 | C8 | C5 | C1 | 99.9° | 90.2° |
| C15 | C8 | C5 | C4 | 76.8° | 89.7° |
| C8 | C15 | C14 | H4 | 179.2° | 179.7° |
| C11 | C8 | C5 | C1 | 77.0° | 90.1° |
| C11 | C8 | C5 | C4 | 106.3° | 90.0° |
| C8 | C11 | C12 | H3 | 179.2° | 180.0° |
| F2 | C11 | C8 | C5 | 2.4° | 0.1° |
| F2 | C11 | C12 | H3 | 0.0° | 0.0° |
| N6 | C24 | C34 | C22 | 124.5° | 117.6° |
| N6 | C24 | C34 | H9 | 118.7° | 121.2° |
| N6 | C24 | C22 | H9 | 119.9° | 119.4° |
| N6 | C24 | C22 | C21 | 177.8° | 169.7° |
| N6 | C24 | C22 | N2 | 2.5° | 10.7° |
| C24 | N6 | C25 | C26 | 53.5° | 63.6° |
| C24 | N6 | C25 | H10 | 174.1° | 176.4° |
| C24 | N6 | C25 | H11 | 67.0° | 56.4° |
| N6 | C24 | C34 | H30 | 180.0° | 70.6° |
| N6 | C24 | C34 | H31 | 60.0° | 169.4° |
| N6 | C24 | C34 | H32 | 60.0° | 49.5° |
| C34 | C24 | C22 | H9 | 116.7° | 121.3° |
| C34 | C24 | N6 | C25 | 93.1° | 162.3° |
| C34 | C24 | C22 | C21 | 58.7° | 50.3° |
| C34 | C24 | C22 | N2 | 121.0° | 130.1° |
| C24 | C34 | H30 | H31 | 120.0° | 120.0° |
| C24 | C34 | H30 | H32 | 120.0° | 120.1° |
| C24 | C34 | H31 | H32 | 120.0° | 120.0° |
| C22 | C24 | N6 | C25 | 28.9° | 43.0° |
| C24 | C22 | C21 | N2 | 179.8° | 179.7° |
| C24 | C22 | C21 | C9 | 179.5° | 179.4° |
| C24 | C22 | N2 | C26 | 0.5° | 0.8° |
| C24 | C22 | N2 | N3 | 179.4° | 179.4° |
| C24 | C22 | C21 | H7 | 0.5° | 0.6° |
| C22 | C24 | C34 | H30 | 55.5° | 171.9° |
| C22 | C24 | C34 | H31 | 64.5° | 51.9° |
| C22 | C24 | C34 | H32 | 175.5° | 68.1° |
| N6 | C25 | C26 | H10 | 120.6° | 119.9° |
| N6 | C25 | C26 | H11 | 120.6° | 120.0° |
| N6 | C25 | C26 | N2 | 47.6° | 46.1° |
| C25 | N6 | C24 | H9 | 148.6° | 76.4° |
| N6 | C25 | H10 | H11 | 118.3° | 120.1° |
| N6 | C25 | C26 | H12 | 72.3° | 166.0° |
| N6 | C25 | C26 | H13 | 167.5° | 73.9° |
| O2 | C28 | C27 | H14 | 143.7° | 175.0° |
| O2 | C28 | C27 | H15 | 23.5° | 55.0° |
| O2 | C28 | H16 | H17 | 119.6° | 120.0° |
| C28 | O2 | C29 | H18 | 180.0° | 180.0° |
| C28 | O2 | C29 | H19 | 60.0° | 59.9° |
| C28 | O2 | C29 | H20 | 60.0° | 60.0° |
| C8 | C5 | C1 | S1 | 2.6° | 0.4° |
| C8 | C5 | C1 | C4 | 176.9° | 179.9° |
| C8 | C5 | C4 | C9 | 4.1° | 0.1° |
| C8 | C5 | C1 | C2 | 178.6° | 180.0° |
| C8 | C5 | C4 | N1 | 178.2° | 180.0° |
| C29 | O2 | C28 | H16 | 0.5° | 60.0° |
| C29 | O2 | C28 | H17 | 119.3° | 60.0° |
| O2 | C29 | H18 | H19 | 120.0° | 120.1° |
| O2 | C29 | H18 | H20 | 120.0° | 120.0° |
| O2 | C29 | H19 | H20 | 120.0° | 120.0° |
| C22 | C21 | C9 | H7 | 180.0° | 180.0° |
| C21 | C22 | N2 | C26 | 179.7° | 179.5° |
| C21 | C22 | N2 | N3 | 0.4° | 0.3° |
| C22 | C21 | C9 | N3 | 0.1° | 0.1° |
| C22 | C21 | C9 | C4 | 178.8° | 179.8° |
| C21 | C22 | C24 | H9 | 57.9° | 71.0° |
| N2 | C22 | C21 | C9 | 0.3° | 0.2° |
| C22 | N2 | C26 | C25 | 22.9° | 18.8° |
| C22 | N2 | C26 | N3 | 179.9° | 179.8° |
| C22 | N2 | N3 | C9 | 0.4° | 0.3° |
| N2 | C22 | C21 | H7 | 179.7° | 179.7° |
| N2 | C22 | C24 | H9 | 122.3° | 108.6° |
| C22 | N2 | C26 | H12 | 97.0° | 138.8° |
| C22 | N2 | C26 | H13 | 142.8° | 101.1° |
| C21 | C9 | N3 | N2 | 0.1° | 0.1° |
| C21 | C9 | C4 | C5 | 45.2° | 155.2° |
| C21 | C9 | N3 | C4 | 179.0° | 179.7° |
| C21 | C9 | C4 | N1 | 132.6° | 24.7° |
| C25 | C26 | N2 | H12 | 119.9° | 120.0° |
| C25 | C26 | N2 | H13 | 119.9° | 120.0° |
| C25 | C26 | N2 | N3 | 157.0° | 161.4° |
| C26 | C25 | H10 | H11 | 118.3° | 120.1° |
| C25 | C26 | H12 | H13 | 120.2° | 120.1° |
| S1 | C1 | C5 | C2 | 178.8° | 179.6° |
| S1 | C1 | C5 | C4 | 179.5° | 179.7° |
| C1 | S1 | C6 | C7 | 0.3° | 0.3° |
| S1 | C1 | C2 | C7 | 0.4° | 0.3° |
| S1 | C1 | C2 | C3 | 179.7° | 179.7° |
| C1 | S1 | C6 | H1 | 179.7° | 179.8° |
| C6 | S1 | C1 | C5 | 179.3° | 180.0° |
| C6 | S1 | C1 | C2 | 0.4° | 0.3° |
| S1 | C6 | C7 | H1 | 180.0° | 179.8° |
| S1 | C6 | C7 | C2 | 0.1° | 0.2° |
| S1 | C6 | C7 | H2 | 179.9° | 179.8° |
| C26 | N2 | N3 | C9 | 179.7° | 179.5° |
| N2 | C26 | C25 | H10 | 168.2° | 166.0° |
| N2 | C26 | C25 | H11 | 72.9° | 74.0° |
| N2 | C26 | H12 | H13 | 120.3° | 120.1° |
| N2 | N3 | C9 | C4 | 179.1° | 179.6° |
| N3 | N2 | C26 | H12 | 83.1° | 41.4° |
| N3 | N2 | C26 | H13 | 37.1° | 78.7° |
| C1 | C5 | C4 | C9 | 179.3° | 180.0° |
| C1 | C5 | C4 | N1 | 1.6° | 0.1° |
| C5 | C1 | C2 | C7 | 179.5° | 180.0° |
| C5 | C1 | C2 | C3 | 0.6° | 0.0° |
| C5 | C4 | C9 | N3 | 136.0° | 25.1° |
| C5 | C4 | C9 | N1 | 177.8° | 179.9° |
| C4 | C5 | C1 | C2 | 1.7° | 0.1° |
| C5 | C4 | N1 | C3 | 0.4° | 0.0° |
| N3 | C9 | C4 | N1 | 46.2° | 155.0° |
| N3 | C9 | C21 | H7 | 179.9° | 179.9° |
| C9 | C4 | N1 | C3 | 178.3° | 179.9° |
| C4 | C9 | C21 | H7 | 1.2° | 0.2° |
| C1 | C2 | C7 | C6 | 0.2° | 0.1° |
| C1 | C2 | C7 | C3 | 179.9° | 180.0° |
| C1 | C2 | C3 | N1 | 0.6° | 0.0° |
| C1 | C2 | C3 | C10 | 179.4° | 180.0° |
| C1 | C2 | C7 | H2 | 179.8° | 180.0° |
| C4 | N1 | C3 | C2 | 0.7° | 0.0° |
| C4 | N1 | C3 | C10 | 179.6° | 180.0° |
| C6 | C7 | C2 | H2 | 180.0° | 180.0° |
| C6 | C7 | C2 | C3 | 179.9° | 180.0° |
| C7 | C2 | C3 | N1 | 179.3° | 180.0° |
| C7 | C2 | C3 | C10 | 0.5° | 0.0° |
| C2 | C7 | C6 | H1 | 179.9° | 179.9° |
| C2 | C3 | N1 | C10 | 178.9° | 180.0° |
| C2 | C3 | C10 | C20 | 127.8° | 145.0° |
| C2 | C3 | C10 | C31 | 51.2° | 35.3° |
| C3 | C2 | C7 | H2 | 0.1° | 0.0° |
| N1 | C3 | C10 | C20 | 51.1° | 35.0° |
| N1 | C3 | C10 | C31 | 129.9° | 144.8° |
| C3 | C10 | C20 | C31 | 179.0° | 179.8° |
| C3 | C10 | C20 | C19 | 179.6° | 180.0° |
| C3 | C10 | C31 | C17 | 179.6° | 180.0° |
| C3 | C10 | C20 | H6 | 0.4° | 0.0° |
| C3 | C10 | C31 | H23 | 0.4° | 0.0° |
| C10 | C20 | C19 | H6 | 180.0° | 179.9° |
| C20 | C10 | C31 | C17 | 0.6° | 0.2° |
| C10 | C20 | C19 | C23 | 179.8° | 179.7° |
| C10 | C20 | C19 | C18 | 0.3° | 0.0° |
| C20 | C10 | C31 | H23 | 179.4° | 179.7° |
| C31 | C10 | C20 | C19 | 0.6° | 0.2° |
| C10 | C31 | C17 | H23 | 180.0° | 179.9° |
| C10 | C31 | C17 | C18 | 0.3° | 0.0° |
| C10 | C31 | C17 | H5 | 179.7° | 179.8° |
| C31 | C10 | C20 | H6 | 179.4° | 179.7° |
| C20 | C19 | C23 | C18 | 179.9° | 179.8° |
| C20 | C19 | C18 | C17 | 0.0° | 0.2° |
| C20 | C19 | C23 | N5 | 180.0° | 179.7° |
| C20 | C19 | C18 | N4 | 179.9° | 179.8° |
| C20 | C19 | C23 | H8 | 0.0° | 0.2° |
| C31 | C17 | C18 | C19 | 0.0° | 0.2° |
| C31 | C17 | C18 | H5 | 180.0° | 179.8° |
| C31 | C17 | C18 | N4 | 179.9° | 179.7° |
| C23 | C19 | C18 | C17 | 180.0° | 180.0° |
| C19 | C23 | N5 | H8 | 180.0° | 179.9° |
| C23 | C19 | C18 | N4 | 0.1° | 0.1° |
| C19 | C23 | N5 | N4 | 0.0° | 0.0° |
| C23 | C19 | C20 | H6 | 0.2° | 0.3° |
| C19 | C18 | C17 | N4 | 179.9° | 179.9° |
| C18 | C19 | C23 | N5 | 0.1° | 0.0° |
| C19 | C18 | N4 | N5 | 0.1° | 0.0° |
| C19 | C18 | N4 | C32 | 180.0° | 179.9° |
| C19 | C18 | C17 | H5 | 180.0° | 180.0° |
| C18 | C19 | C20 | H6 | 179.7° | 179.9° |
| C18 | C19 | C23 | H8 | 179.9° | 180.0° |
| C17 | C18 | N4 | N5 | 180.0° | 180.0° |
| C17 | C18 | N4 | C32 | 0.1° | 0.0° |
| C18 | C17 | C31 | H23 | 179.7° | 179.9° |
| C23 | N5 | N4 | C18 | 0.0° | 0.0° |
| C23 | N5 | N4 | C32 | 179.9° | 180.0° |
| C18 | N4 | N5 | C32 | 179.9° | 180.0° |
| N4 | C18 | C17 | H5 | 0.1° | 0.1° |
| C18 | N4 | C32 | H24 | 179.8° | 90.0° |
| C18 | N4 | C32 | H25 | 60.1° | 149.9° |
| C18 | N4 | C32 | H26 | 59.9° | 30.0° |
| N4 | N5 | C23 | H8 | 179.9° | 179.9° |
| N5 | N4 | C32 | H24 | 0.0° | 90.0° |
| N5 | N4 | C32 | H25 | 120.0° | 30.1° |
| N5 | N4 | C32 | H26 | 120.0° | 150.0° |
| N4 | C32 | H24 | H25 | 120.0° | 120.0° |
| N4 | C32 | H24 | H26 | 120.0° | 120.0° |
| N4 | C32 | H25 | H26 | 120.0° | 119.9° |
| H1 | C6 | C7 | H2 | 0.1° | 0.1° |
| H5 | C17 | C31 | H23 | 0.3° | 0.3° |
| H9 | C24 | C34 | H30 | 61.4° | 50.6° |
| H9 | C24 | C34 | H31 | 178.7° | 69.4° |
| H9 | C24 | C34 | H32 | 58.6° | 170.6° |
| H10 | C25 | C26 | H12 | 48.3° | 74.1° |
| H10 | C25 | C26 | H13 | 71.9° | 46.0° |
| H11 | C25 | C26 | H12 | 167.1° | 46.0° |
| H11 | C25 | C26 | H13 | 47.0° | 166.1° |
| H14 | C27 | C28 | H16 | 96.1° | 55.0° |
| H14 | C27 | C28 | H17 | 23.6° | 65.0° |
| H15 | C27 | C28 | H16 | 143.6° | 65.0° |
| H15 | C27 | C28 | H17 | 96.6° | 175.0° |
| H18 | C29 | H19 | H20 | 120.0° | 119.9° |
| H21 | C30 | C33 | H27 | 59.5° | 60.0° |
| H21 | C30 | C33 | H28 | 60.5° | 60.0° |
| H21 | C30 | C33 | H29 | 179.5° | 180.0° |
| H22 | C30 | C33 | H27 | 59.4° | 180.0° |
| H22 | C30 | C33 | H28 | 179.4° | 60.0° |
| H22 | C30 | C33 | H29 | 60.6° | 60.0° |
| H24 | C32 | H25 | H26 | 120.0° | 120.0° |
| H27 | C33 | H28 | H29 | 120.0° | 120.1° |
| H30 | C34 | H31 | H32 | 120.0° | 120.0° |
