A1JS2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O28 | S3 | doub | 1.42Å | 1.41Å | |
| O29 | S3 | doub | 1.42Å | 1.42Å | |
| S3 | C6 | sing | 1.82Å | 1.81Å | |
| S3 | C1 | sing | 1.76Å | 1.76Å | |
| C6 | C10 | sing | 1.50Å | 1.50Å | |
| C4 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C7 | sing | 1.39Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.40Å | 1.39Å | Aromatic |
| C27 | N22 | sing | 1.47Å | 1.47Å | |
| C27 | C26 | sing | 1.53Å | 1.53Å | |
| O15 | C14 | doub | 1.22Å | 1.21Å | |
| O36 | C37 | sing | 1.43Å | 1.43Å | |
| O36 | C35 | sing | 1.43Å | 1.43Å | |
| N22 | C14 | sing | 1.35Å | 1.34Å | |
| N22 | C23 | sing | 1.47Å | 1.47Å | |
| C14 | C11 | sing | 1.48Å | 1.47Å | |
| C10 | C11 | sing | 1.40Å | 1.40Å | Aromatic |
| C10 | C9 | doub | 1.37Å | 1.37Å | Aromatic |
| F33 | C7 | sing | 1.35Å | 1.35Å | |
| C37 | C38 | sing | 1.53Å | 1.53Å | |
| C23 | C24 | sing | 1.53Å | 1.53Å | |
| C7 | C8 | doub | 1.39Å | 1.38Å | Aromatic |
| C11 | N12 | doub | 1.32Å | 1.32Å | Aromatic |
| C26 | O25 | sing | 1.43Å | 1.43Å | |
| C38 | N32 | sing | 1.47Å | 1.47Å | |
| C2 | C9 | sing | 1.48Å | 1.48Å | |
| C2 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| O25 | C24 | sing | 1.43Å | 1.43Å | |
| C35 | C34 | sing | 1.53Å | 1.53Å | |
| C9 | N13 | sing | 1.36Å | 1.36Å | Aromatic |
| C34 | N32 | sing | 1.47Å | 1.47Å | |
| N12 | N13 | sing | 1.29Å | 1.29Å | Aromatic |
| C8 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| N32 | C31 | sing | 1.47Å | 1.47Å | |
| N13 | C16 | sing | 1.47Å | 1.46Å | |
| C31 | C30 | sing | 1.53Å | 1.53Å | |
| C21 | C16 | sing | 1.53Å | 1.53Å | |
| C21 | N20 | sing | 1.47Å | 1.47Å | |
| C30 | N20 | sing | 1.47Å | 1.47Å | |
| C16 | C17 | sing | 1.53Å | 1.53Å | |
| N20 | C19 | sing | 1.47Å | 1.46Å | |
| C17 | C18 | sing | 1.53Å | 1.53Å | |
| C19 | C18 | sing | 1.53Å | 1.53Å | |
| C8 | H1 | sing | 1.08Å | 1.08Å | |
| C16 | H2 | sing | 1.09Å | 1.10Å | |
| C19 | H3 | sing | 1.09Å | 1.10Å | |
| C19 | H4 | sing | 1.09Å | 1.10Å | |
| C21 | H5 | sing | 1.09Å | 1.10Å | |
| C21 | H6 | sing | 1.09Å | 1.10Å | |
| C24 | H7 | sing | 1.09Å | 1.10Å | |
| C24 | H8 | sing | 1.09Å | 1.10Å | |
| C27 | H9 | sing | 1.09Å | 1.10Å | |
| C27 | H10 | sing | 1.09Å | 1.10Å | |
| C30 | H11 | sing | 1.09Å | 1.10Å | |
| C30 | H12 | sing | 1.09Å | 1.10Å | |
| C31 | H13 | sing | 1.09Å | 1.10Å | |
| C31 | H14 | sing | 1.09Å | 1.10Å | |
| C34 | H15 | sing | 1.09Å | 1.10Å | |
| C34 | H16 | sing | 1.09Å | 1.10Å | |
| C35 | H17 | sing | 1.09Å | 1.10Å | |
| C35 | H18 | sing | 1.09Å | 1.10Å | |
| C4 | H19 | sing | 1.08Å | 1.08Å | |
| C5 | H20 | sing | 1.08Å | 1.08Å | |
| C6 | H21 | sing | 1.09Å | 1.10Å | |
| C6 | H22 | sing | 1.09Å | 1.10Å | |
| C17 | H23 | sing | 1.09Å | 1.10Å | |
| C17 | H24 | sing | 1.09Å | 1.10Å | |
| C18 | H25 | sing | 1.09Å | 1.10Å | |
| C18 | H26 | sing | 1.09Å | 1.10Å | |
| C23 | H28 | sing | 1.09Å | 1.10Å | |
| C23 | H29 | sing | 1.09Å | 1.10Å | |
| C26 | H30 | sing | 1.09Å | 1.10Å | |
| C26 | H31 | sing | 1.09Å | 1.10Å | |
| C37 | H33 | sing | 1.09Å | 1.10Å | |
| C37 | H34 | sing | 1.09Å | 1.10Å | |
| C38 | H35 | sing | 1.09Å | 1.10Å | |
| C38 | H36 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O28 | S3 | O29 | 121.2° | 121.1° |
| O28 | S3 | C6 | 110.7° | 110.6° |
| O28 | S3 | C1 | 103.9° | 104.3° |
| O29 | S3 | C6 | 110.9° | 110.5° |
| O29 | S3 | C1 | 104.6° | 104.3° |
| C6 | S3 | C1 | 103.7° | 104.3° |
| S3 | C6 | C10 | 106.9° | 108.3° |
| S3 | C6 | H21 | 110.1° | 109.7° |
| S3 | C6 | H22 | 110.1° | 109.7° |
| S3 | C1 | C4 | 119.8° | 119.9° |
| S3 | C1 | C2 | 119.9° | 120.3° |
| C6 | C10 | C11 | 129.0° | 129.1° |
| C6 | C10 | C9 | 124.8° | 125.0° |
| C10 | C6 | H21 | 110.1° | 109.7° |
| C10 | C6 | H22 | 110.1° | 109.7° |
| C1 | C4 | C7 | 119.8° | 120.2° |
| C4 | C1 | C2 | 120.3° | 119.8° |
| C1 | C4 | H19 | 120.1° | 119.9° |
| C4 | C7 | F33 | 119.5° | 119.9° |
| C4 | C7 | C8 | 120.3° | 120.2° |
| C7 | C4 | H19 | 120.1° | 119.9° |
| C1 | C2 | C9 | 119.4° | 120.0° |
| C1 | C2 | C5 | 119.7° | 119.8° |
| N22 | C27 | C26 | 108.3° | 108.4° |
| C27 | N22 | C14 | 120.9° | 121.0° |
| C27 | N22 | C23 | 118.1° | 118.0° |
| N22 | C27 | H9 | 109.8° | 109.7° |
| N22 | C27 | H10 | 109.8° | 109.7° |
| C27 | C26 | O25 | 108.8° | 109.2° |
| C26 | C27 | H9 | 109.8° | 109.6° |
| C26 | C27 | H10 | 109.8° | 109.7° |
| C27 | C26 | H30 | 109.6° | 109.6° |
| C27 | C26 | H31 | 109.7° | 109.5° |
| O15 | C14 | N22 | 119.9° | 120.0° |
| O15 | C14 | C11 | 119.9° | 120.0° |
| C37 | O36 | C35 | 113.4° | 113.8° |
| O36 | C37 | C38 | 109.3° | 109.2° |
| O36 | C37 | H33 | 109.5° | 109.5° |
| O36 | C37 | H34 | 109.5° | 109.5° |
| O36 | C35 | C34 | 109.0° | 109.3° |
| O36 | C35 | H17 | 109.6° | 109.6° |
| O36 | C35 | H18 | 109.6° | 109.5° |
| C14 | N22 | C23 | 121.0° | 121.0° |
| N22 | C14 | C11 | 120.2° | 120.0° |
| N22 | C23 | C24 | 108.4° | 108.4° |
| N22 | C23 | H28 | 109.7° | 109.7° |
| N22 | C23 | H29 | 109.7° | 109.7° |
| C14 | C11 | C10 | 126.3° | 126.5° |
| C14 | C11 | N12 | 126.8° | 126.5° |
| C11 | C10 | C9 | 106.2° | 106.0° |
| C10 | C11 | N12 | 106.9° | 107.0° |
| C10 | C9 | C2 | 124.1° | 124.7° |
| C10 | C9 | N13 | 106.4° | 106.6° |
| F33 | C7 | C8 | 120.2° | 119.9° |
| C37 | C38 | N32 | 109.1° | 109.2° |
| C38 | C37 | H33 | 109.5° | 109.5° |
| C38 | C37 | H34 | 109.5° | 109.5° |
| C37 | C38 | H35 | 109.6° | 109.5° |
| C37 | C38 | H36 | 109.6° | 109.5° |
| C23 | C24 | O25 | 109.3° | 109.3° |
| C23 | C24 | H7 | 109.5° | 109.5° |
| C23 | C24 | H8 | 109.5° | 109.5° |
| C24 | C23 | H28 | 109.7° | 109.7° |
| C24 | C23 | H29 | 109.8° | 109.7° |
| C7 | C8 | C5 | 120.2° | 120.1° |
| C7 | C8 | H1 | 119.9° | 119.9° |
| C11 | N12 | N13 | 110.5° | 110.4° |
| C26 | O25 | C24 | 113.6° | 114.1° |
| O25 | C26 | H30 | 109.6° | 109.5° |
| O25 | C26 | H31 | 109.6° | 109.5° |
| C38 | N32 | C34 | 110.2° | 110.8° |
| C38 | N32 | C31 | 110.8° | 111.0° |
| N32 | C38 | H35 | 109.5° | 109.5° |
| N32 | C38 | H36 | 109.5° | 109.6° |
| C9 | C2 | C5 | 120.8° | 120.2° |
| C2 | C9 | N13 | 129.5° | 128.7° |
| C2 | C5 | C8 | 119.7° | 119.9° |
| C2 | C5 | H20 | 120.1° | 120.1° |
| O25 | C24 | H7 | 109.5° | 109.5° |
| O25 | C24 | H8 | 109.5° | 109.5° |
| C35 | C34 | N32 | 109.1° | 109.3° |
| C35 | C34 | H15 | 109.6° | 109.5° |
| C35 | C34 | H16 | 109.6° | 109.5° |
| C34 | C35 | H17 | 109.6° | 109.5° |
| C34 | C35 | H18 | 109.6° | 109.5° |
| C9 | N13 | N12 | 110.0° | 109.9° |
| C9 | N13 | C16 | 125.7° | 125.0° |
| C34 | N32 | C31 | 111.1° | 111.0° |
| N32 | C34 | H15 | 109.6° | 109.5° |
| N32 | C34 | H16 | 109.6° | 109.5° |
| N12 | N13 | C16 | 124.3° | 125.0° |
| C5 | C8 | H1 | 119.9° | 119.9° |
| C8 | C5 | H20 | 120.2° | 120.0° |
| N32 | C31 | C30 | 109.5° | 109.4° |
| N32 | C31 | H13 | 109.4° | 109.5° |
| N32 | C31 | H14 | 109.5° | 109.4° |
| N13 | C16 | C21 | 109.0° | 109.5° |
| N13 | C16 | C17 | 108.1° | 109.5° |
| N13 | C16 | H2 | 110.6° | 109.5° |
| C31 | C30 | N20 | 109.3° | 109.4° |
| C31 | C30 | H11 | 109.5° | 109.4° |
| C31 | C30 | H12 | 109.5° | 109.5° |
| C30 | C31 | H13 | 109.5° | 109.5° |
| C30 | C31 | H14 | 109.5° | 109.5° |
| C16 | C21 | N20 | 110.5° | 109.5° |
| C21 | C16 | C17 | 109.8° | 109.3° |
| C21 | C16 | H2 | 109.6° | 109.5° |
| C16 | C21 | H5 | 109.2° | 109.5° |
| C16 | C21 | H6 | 109.2° | 109.5° |
| C21 | N20 | C30 | 110.9° | 111.0° |
| C21 | N20 | C19 | 111.1° | 111.2° |
| N20 | C21 | H5 | 109.2° | 109.5° |
| N20 | C21 | H6 | 109.2° | 109.4° |
| C30 | N20 | C19 | 110.4° | 111.0° |
| N20 | C30 | H11 | 109.5° | 109.5° |
| N20 | C30 | H12 | 109.5° | 109.5° |
| C16 | C17 | C18 | 109.8° | 109.2° |
| C17 | C16 | H2 | 109.7° | 109.5° |
| C16 | C17 | H23 | 109.4° | 109.5° |
| C16 | C17 | H24 | 109.4° | 109.5° |
| N20 | C19 | C18 | 108.5° | 109.5° |
| N20 | C19 | H3 | 109.7° | 109.5° |
| N20 | C19 | H4 | 109.7° | 109.5° |
| C17 | C18 | C19 | 108.7° | 109.3° |
| C18 | C17 | H23 | 109.4° | 109.6° |
| C18 | C17 | H24 | 109.4° | 109.5° |
| C17 | C18 | H25 | 109.7° | 109.5° |
| C17 | C18 | H26 | 109.6° | 109.5° |
| C18 | C19 | H3 | 109.7° | 109.5° |
| C18 | C19 | H4 | 109.7° | 109.4° |
| C19 | C18 | H25 | 109.7° | 109.5° |
| C19 | C18 | H26 | 109.7° | 109.5° |
| H3 | C19 | H4 | 109.5° | 109.5° |
| H5 | C21 | H6 | 109.4° | 109.4° |
| H7 | C24 | H8 | 109.5° | 109.5° |
| H9 | C27 | H10 | 109.5° | 109.7° |
| H11 | C30 | H12 | 109.4° | 109.5° |
| H13 | C31 | H14 | 109.5° | 109.5° |
| H15 | C34 | H16 | 109.5° | 109.5° |
| H17 | C35 | H18 | 109.5° | 109.5° |
| H21 | C6 | H22 | 109.5° | 109.7° |
| H23 | C17 | H24 | 109.5° | 109.6° |
| H25 | C18 | H26 | 109.5° | 109.5° |
| H28 | C23 | H29 | 109.5° | 109.7° |
| H30 | C26 | H31 | 109.5° | 109.6° |
| H33 | C37 | H34 | 109.5° | 109.6° |
| H35 | C38 | H36 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O28 | S3 | O29 | C6 | 132.2° | 131.6° |
| O28 | S3 | O29 | C1 | 116.6° | 116.9° |
| O28 | S3 | C6 | C1 | 110.9° | 111.6° |
| O28 | S3 | C6 | C10 | 63.2° | 68.0° |
| O28 | S3 | C1 | C4 | 97.4° | 94.6° |
| O28 | S3 | C1 | C2 | 82.4° | 85.0° |
| O28 | S3 | C6 | H21 | 56.3° | 172.3° |
| O28 | S3 | C6 | H22 | 177.2° | 51.8° |
| O29 | S3 | C6 | C1 | 111.8° | 111.6° |
| O29 | S3 | C6 | C10 | 159.4° | 155.2° |
| O29 | S3 | C1 | C4 | 30.6° | 33.4° |
| O29 | S3 | C1 | C2 | 149.6° | 147.0° |
| O29 | S3 | C6 | H21 | 81.1° | 35.5° |
| O29 | S3 | C6 | H22 | 39.8° | 85.1° |
| S3 | C6 | C10 | H21 | 119.6° | 119.7° |
| S3 | C6 | C10 | H22 | 119.6° | 119.7° |
| C6 | S3 | C1 | C4 | 146.8° | 149.3° |
| C6 | S3 | C1 | C2 | 33.4° | 31.1° |
| S3 | C6 | C10 | C11 | 143.4° | 146.9° |
| S3 | C6 | C10 | C9 | 36.5° | 33.8° |
| S3 | C6 | H21 | H22 | 121.2° | 120.5° |
| C1 | S3 | C6 | C10 | 47.6° | 43.6° |
| S3 | C1 | C4 | C2 | 179.8° | 179.6° |
| S3 | C1 | C4 | C7 | 179.9° | 179.1° |
| S3 | C1 | C2 | C9 | 0.3° | 1.7° |
| S3 | C1 | C2 | C5 | 179.9° | 178.7° |
| S3 | C1 | C4 | H19 | 0.1° | 1.0° |
| C1 | S3 | C6 | H21 | 167.2° | 76.1° |
| C1 | S3 | C6 | H22 | 72.0° | 163.4° |
| C6 | C10 | C11 | C14 | 0.2° | 2.0° |
| C6 | C10 | C11 | C9 | 179.9° | 179.4° |
| C6 | C10 | C11 | N12 | 179.9° | 178.0° |
| C6 | C10 | C9 | C2 | 0.2° | 1.0° |
| C6 | C10 | C9 | N13 | 179.9° | 177.3° |
| C10 | C6 | H21 | H22 | 121.2° | 120.6° |
| C1 | C4 | C7 | H19 | 180.0° | 179.9° |
| C1 | C4 | C7 | F33 | 180.0° | 180.0° |
| C1 | C4 | C7 | C8 | 0.0° | 0.1° |
| C4 | C1 | C2 | C9 | 179.9° | 178.7° |
| C4 | C1 | C2 | C5 | 0.3° | 0.9° |
| C7 | C4 | C1 | C2 | 0.1° | 0.6° |
| C4 | C7 | F33 | C8 | 180.0° | 179.9° |
| C4 | C7 | C8 | C5 | 0.1° | 0.4° |
| C4 | C7 | C8 | H1 | 180.0° | 179.6° |
| C1 | C2 | C9 | C10 | 22.3° | 18.6° |
| C1 | C2 | C9 | C5 | 179.7° | 179.6° |
| C1 | C2 | C9 | N13 | 157.9° | 163.5° |
| C1 | C2 | C5 | C8 | 0.2° | 0.6° |
| C2 | C1 | C4 | H19 | 179.9° | 179.4° |
| C1 | C2 | C5 | H20 | 179.8° | 179.3° |
| N22 | C27 | C26 | H9 | 119.8° | 119.7° |
| N22 | C27 | C26 | H10 | 119.8° | 119.7° |
| C27 | N22 | C14 | O15 | 0.0° | 173.9° |
| C27 | N22 | C14 | C23 | 180.0° | 180.0° |
| C27 | N22 | C14 | C11 | 180.0° | 6.0° |
| C27 | N22 | C23 | C24 | 49.8° | 50.5° |
| N22 | C27 | C26 | O25 | 53.5° | 52.3° |
| N22 | C27 | H9 | H10 | 120.5° | 120.5° |
| C27 | N22 | C23 | H28 | 169.6° | 69.2° |
| C27 | N22 | C23 | H29 | 70.1° | 170.2° |
| N22 | C27 | C26 | H30 | 173.4° | 172.2° |
| N22 | C27 | C26 | H31 | 66.4° | 67.6° |
| C26 | C27 | N22 | C14 | 129.4° | 129.5° |
| C26 | C27 | N22 | C23 | 50.7° | 50.5° |
| C27 | C26 | O25 | H30 | 119.9° | 120.0° |
| C27 | C26 | O25 | H31 | 119.9° | 119.9° |
| C27 | C26 | O25 | C24 | 63.9° | 62.6° |
| C26 | C27 | H9 | H10 | 120.6° | 120.5° |
| C27 | C26 | H30 | H31 | 120.3° | 120.2° |
| O15 | C14 | N22 | C11 | 179.9° | 179.9° |
| O15 | C14 | N22 | C23 | 180.0° | 6.1° |
| O15 | C14 | C11 | C10 | 30.9° | 5.9° |
| O15 | C14 | C11 | N12 | 149.0° | 174.1° |
| O36 | C37 | C38 | H33 | 120.0° | 119.9° |
| O36 | C37 | C38 | H34 | 120.0° | 119.9° |
| O36 | C37 | C38 | N32 | 57.2° | 56.8° |
| C37 | O36 | C35 | C34 | 59.0° | 58.6° |
| C37 | O36 | C35 | H17 | 60.9° | 178.6° |
| C37 | O36 | C35 | H18 | 178.9° | 61.3° |
| O36 | C37 | H33 | H34 | 120.1° | 120.1° |
| O36 | C37 | C38 | H35 | 62.7° | 176.8° |
| O36 | C37 | C38 | H36 | 177.1° | 63.1° |
| C35 | O36 | C37 | C38 | 58.7° | 58.6° |
| O36 | C35 | C34 | H17 | 119.9° | 120.0° |
| O36 | C35 | C34 | H18 | 119.9° | 120.0° |
| O36 | C35 | C34 | N32 | 57.9° | 56.8° |
| O36 | C35 | C34 | H15 | 177.8° | 176.7° |
| O36 | C35 | C34 | H16 | 62.1° | 63.1° |
| O36 | C35 | H17 | H18 | 120.2° | 120.1° |
| C35 | O36 | C37 | H33 | 178.7° | 178.6° |
| C35 | O36 | C37 | H34 | 61.3° | 61.3° |
| N22 | C14 | C11 | C10 | 149.2° | 174.1° |
| C14 | N22 | C23 | C24 | 130.3° | 129.5° |
| N22 | C14 | C11 | N12 | 30.9° | 6.0° |
| C14 | N22 | C27 | H9 | 110.8° | 110.8° |
| C14 | N22 | C27 | H10 | 9.5° | 9.7° |
| C14 | N22 | C23 | H28 | 10.5° | 110.8° |
| C14 | N22 | C23 | H29 | 109.9° | 9.8° |
| C23 | N22 | C14 | C11 | 0.1° | 174.0° |
| N22 | C23 | C24 | H28 | 119.8° | 119.7° |
| N22 | C23 | C24 | H29 | 119.8° | 119.7° |
| N22 | C23 | C24 | O25 | 51.9° | 52.3° |
| N22 | C23 | C24 | H7 | 68.1° | 67.6° |
| N22 | C23 | C24 | H8 | 171.9° | 172.3° |
| C23 | N22 | C27 | H9 | 69.1° | 69.2° |
| C23 | N22 | C27 | H10 | 170.5° | 170.2° |
| N22 | C23 | H28 | H29 | 120.5° | 120.5° |
| C14 | C11 | C10 | N12 | 179.9° | 179.9° |
| C14 | C11 | C10 | C9 | 180.0° | 178.7° |
| C14 | C11 | N12 | N13 | 180.0° | 180.0° |
| C11 | C10 | C9 | C2 | 179.9° | 179.6° |
| C11 | C10 | C9 | N13 | 0.0° | 2.1° |
| C10 | C11 | N12 | N13 | 0.1° | 0.1° |
| C11 | C10 | C6 | H21 | 23.8° | 93.3° |
| C11 | C10 | C6 | H22 | 97.0° | 27.3° |
| C9 | C10 | C11 | N12 | 0.1° | 1.4° |
| C10 | C9 | C2 | N13 | 179.8° | 177.9° |
| C10 | C9 | C2 | C5 | 157.4° | 161.0° |
| C10 | C9 | N13 | N12 | 0.0° | 2.1° |
| C10 | C9 | N13 | C16 | 179.9° | 177.9° |
| C9 | C10 | C6 | H21 | 156.0° | 85.9° |
| C9 | C10 | C6 | H22 | 83.2° | 153.5° |
| F33 | C7 | C8 | C5 | 180.0° | 179.7° |
| F33 | C7 | C8 | H1 | 0.0° | 0.3° |
| F33 | C7 | C4 | H19 | 0.0° | 0.0° |
| C37 | C38 | N32 | H35 | 119.9° | 119.9° |
| C37 | C38 | N32 | H36 | 119.9° | 119.9° |
| C37 | C38 | N32 | C34 | 59.3° | 58.6° |
| C37 | C38 | N32 | C31 | 177.4° | 177.6° |
| C38 | C37 | H33 | H34 | 120.1° | 120.1° |
| C37 | C38 | H35 | H36 | 120.2° | 120.1° |
| C23 | C24 | O25 | C26 | 63.1° | 62.6° |
| C23 | C24 | O25 | H7 | 120.0° | 120.0° |
| C23 | C24 | O25 | H8 | 120.0° | 119.9° |
| C23 | C24 | H7 | H8 | 120.1° | 120.1° |
| C24 | C23 | H28 | H29 | 120.5° | 120.6° |
| C7 | C8 | C5 | C2 | 0.1° | 0.1° |
| C7 | C8 | C5 | H1 | 180.0° | 180.0° |
| C8 | C7 | C4 | H19 | 180.0° | 180.0° |
| C7 | C8 | C5 | H20 | 179.9° | 180.0° |
| C11 | N12 | N13 | C9 | 0.0° | 1.3° |
| C11 | N12 | N13 | C16 | 179.9° | 178.7° |
| C26 | O25 | C24 | H7 | 56.8° | 57.4° |
| C26 | O25 | C24 | H8 | 176.9° | 177.4° |
| O25 | C26 | C27 | H9 | 66.3° | 67.4° |
| O25 | C26 | C27 | H10 | 173.3° | 172.0° |
| O25 | C26 | H30 | H31 | 120.3° | 120.1° |
| C38 | N32 | C34 | C35 | 59.7° | 58.6° |
| C38 | N32 | C34 | C31 | 123.2° | 123.7° |
| C38 | N32 | C31 | C30 | 156.9° | 66.4° |
| C38 | N32 | C31 | H13 | 36.9° | 53.6° |
| C38 | N32 | C31 | H14 | 83.0° | 173.6° |
| C38 | N32 | C34 | H15 | 179.6° | 178.5° |
| C38 | N32 | C34 | H16 | 60.2° | 61.4° |
| N32 | C38 | C37 | H33 | 177.2° | 176.8° |
| N32 | C38 | C37 | H34 | 62.8° | 63.1° |
| N32 | C38 | H35 | H36 | 120.1° | 120.2° |
| C2 | C9 | N13 | N12 | 179.9° | 179.7° |
| C9 | C2 | C5 | C8 | 179.9° | 179.0° |
| C2 | C9 | N13 | C16 | 0.0° | 0.3° |
| C9 | C2 | C5 | H20 | 0.1° | 1.1° |
| C5 | C2 | C9 | N13 | 22.5° | 16.9° |
| C2 | C5 | C8 | H20 | 180.0° | 179.9° |
| C2 | C5 | C8 | H1 | 179.9° | 180.0° |
| O25 | C24 | H7 | H8 | 120.1° | 120.1° |
| O25 | C24 | C23 | H28 | 171.7° | 67.4° |
| O25 | C24 | C23 | H29 | 68.0° | 172.1° |
| C24 | O25 | C26 | H30 | 176.2° | 177.5° |
| C24 | O25 | C26 | H31 | 56.0° | 57.3° |
| C35 | C34 | N32 | H15 | 119.9° | 119.9° |
| C35 | C34 | N32 | H16 | 119.9° | 120.0° |
| C35 | C34 | N32 | C31 | 177.1° | 177.6° |
| C35 | C34 | H15 | H16 | 120.2° | 120.1° |
| C34 | C35 | H17 | H18 | 120.2° | 120.0° |
| C9 | N13 | N12 | C16 | 179.9° | 180.0° |
| C9 | N13 | C16 | C21 | 113.0° | 146.4° |
| C9 | N13 | C16 | C17 | 127.7° | 93.7° |
| C9 | N13 | C16 | H2 | 7.6° | 26.3° |
| C34 | N32 | C31 | C30 | 34.1° | 170.0° |
| C34 | N32 | C31 | H13 | 85.9° | 70.0° |
| C34 | N32 | C31 | H14 | 154.1° | 50.0° |
| N32 | C34 | H15 | H16 | 120.2° | 120.1° |
| N32 | C34 | C35 | H17 | 62.1° | 176.8° |
| N32 | C34 | C35 | H18 | 177.8° | 63.2° |
| C34 | N32 | C38 | H35 | 60.7° | 178.5° |
| C34 | N32 | C38 | H36 | 179.2° | 61.3° |
| N12 | N13 | C16 | C21 | 67.2° | 33.6° |
| N12 | N13 | C16 | C17 | 52.2° | 86.3° |
| N12 | N13 | C16 | H2 | 172.3° | 153.7° |
| N32 | C31 | C30 | H13 | 120.0° | 120.0° |
| N32 | C31 | C30 | H14 | 120.0° | 119.9° |
| N32 | C31 | C30 | N20 | 169.3° | 180.0° |
| N32 | C31 | C30 | H11 | 49.3° | 60.0° |
| N32 | C31 | C30 | H12 | 70.7° | 60.0° |
| N32 | C31 | H13 | H14 | 120.0° | 120.0° |
| C31 | N32 | C34 | H15 | 57.2° | 57.7° |
| C31 | N32 | C34 | H16 | 62.9° | 62.4° |
| C31 | N32 | C38 | H35 | 62.7° | 57.7° |
| C31 | N32 | C38 | H36 | 57.4° | 62.5° |
| N13 | C16 | C21 | C17 | 118.3° | 120.0° |
| N13 | C16 | C21 | H2 | 121.2° | 120.1° |
| N13 | C16 | C21 | N20 | 174.0° | 179.1° |
| N13 | C16 | C17 | H2 | 120.7° | 120.0° |
| N13 | C16 | C17 | C18 | 173.8° | 177.7° |
| N13 | C16 | C21 | H5 | 65.9° | 60.8° |
| N13 | C16 | C21 | H6 | 53.8° | 59.2° |
| N13 | C16 | C17 | H23 | 53.8° | 57.7° |
| N13 | C16 | C17 | H24 | 66.1° | 62.5° |
| C31 | C30 | N20 | C21 | 102.4° | 170.0° |
| C31 | C30 | N20 | H11 | 120.0° | 119.9° |
| C31 | C30 | N20 | H12 | 120.0° | 120.0° |
| C31 | C30 | N20 | C19 | 134.0° | 65.8° |
| C31 | C30 | H11 | H12 | 120.1° | 120.0° |
| C30 | C31 | H13 | H14 | 120.0° | 120.1° |
| C16 | C21 | N20 | H5 | 120.1° | 120.1° |
| C16 | C21 | N20 | H6 | 120.2° | 120.0° |
| C16 | C21 | N20 | C30 | 175.9° | 174.2° |
| C21 | C16 | C17 | H2 | 120.5° | 120.0° |
| C16 | C21 | N20 | C19 | 60.9° | 61.7° |
| C21 | C16 | C17 | C18 | 55.0° | 57.7° |
| C16 | C21 | H5 | H6 | 119.5° | 120.0° |
| C21 | C16 | C17 | H23 | 65.0° | 62.3° |
| C21 | C16 | C17 | H24 | 175.1° | 177.5° |
| C21 | N20 | C30 | C19 | 123.6° | 124.2° |
| N20 | C21 | C16 | C17 | 55.7° | 59.2° |
| C21 | N20 | C19 | C18 | 63.7° | 61.7° |
| N20 | C21 | C16 | H2 | 64.9° | 60.8° |
| C21 | N20 | C19 | H3 | 176.4° | 58.3° |
| C21 | N20 | C19 | H4 | 56.1° | 178.3° |
| N20 | C21 | H5 | H6 | 119.5° | 119.9° |
| C21 | N20 | C30 | H11 | 137.6° | 70.1° |
| C21 | N20 | C30 | H12 | 17.6° | 50.0° |
| C30 | N20 | C19 | C18 | 172.8° | 174.2° |
| C30 | N20 | C19 | H3 | 52.9° | 65.8° |
| C30 | N20 | C19 | H4 | 67.4° | 54.2° |
| C30 | N20 | C21 | H5 | 55.8° | 54.1° |
| C30 | N20 | C21 | H6 | 63.9° | 65.8° |
| N20 | C30 | H11 | H12 | 120.1° | 120.0° |
| N20 | C30 | C31 | H13 | 70.7° | 60.0° |
| N20 | C30 | C31 | H14 | 49.3° | 60.1° |
| C16 | C17 | C18 | H23 | 120.1° | 119.9° |
| C16 | C17 | C18 | H24 | 120.1° | 119.9° |
| C16 | C17 | C18 | C19 | 58.3° | 57.7° |
| C17 | C16 | C21 | H5 | 175.8° | 179.2° |
| C17 | C16 | C21 | H6 | 64.5° | 60.8° |
| C16 | C17 | H23 | H24 | 119.9° | 120.2° |
| C16 | C17 | C18 | H25 | 178.1° | 62.3° |
| C16 | C17 | C18 | H26 | 61.6° | 177.6° |
| N20 | C19 | C18 | C17 | 61.9° | 59.2° |
| N20 | C19 | C18 | H3 | 119.8° | 120.0° |
| N20 | C19 | C18 | H4 | 119.8° | 120.0° |
| N20 | C19 | H3 | H4 | 120.4° | 120.0° |
| C19 | N20 | C21 | H5 | 179.0° | 178.2° |
| C19 | N20 | C21 | H6 | 59.3° | 58.3° |
| C19 | N20 | C30 | H11 | 14.0° | 54.2° |
| C19 | N20 | C30 | H12 | 106.0° | 174.2° |
| N20 | C19 | C18 | H25 | 178.3° | 60.8° |
| N20 | C19 | C18 | H26 | 58.0° | 179.2° |
| C17 | C18 | C19 | H25 | 119.9° | 120.0° |
| C17 | C18 | C19 | H26 | 119.9° | 120.0° |
| C18 | C17 | C16 | H2 | 65.5° | 62.3° |
| C17 | C18 | C19 | H3 | 178.3° | 60.8° |
| C17 | C18 | C19 | H4 | 58.0° | 179.2° |
| C18 | C17 | H23 | H24 | 119.8° | 120.1° |
| C17 | C18 | H25 | H26 | 120.3° | 120.2° |
| C18 | C19 | H3 | H4 | 120.5° | 120.0° |
| C19 | C18 | C17 | H23 | 61.8° | 62.3° |
| C19 | C18 | C17 | H24 | 178.3° | 177.5° |
| C19 | C18 | H25 | H26 | 120.4° | 120.1° |
| H1 | C8 | C5 | H20 | 0.1° | 0.1° |
| H2 | C16 | C21 | H5 | 55.3° | 59.3° |
| H2 | C16 | C21 | H6 | 175.0° | 179.2° |
| H2 | C16 | C17 | H23 | 174.5° | 177.7° |
| H2 | C16 | C17 | H24 | 54.5° | 57.5° |
| H3 | C19 | C18 | H25 | 58.4° | 179.2° |
| H3 | C19 | C18 | H26 | 61.8° | 59.1° |
| H4 | C19 | C18 | H25 | 61.9° | 59.2° |
| H4 | C19 | C18 | H26 | 177.9° | 60.8° |
| H7 | C24 | C23 | H28 | 51.7° | 172.7° |
| H7 | C24 | C23 | H29 | 172.1° | 52.1° |
| H8 | C24 | C23 | H28 | 68.3° | 52.6° |
| H8 | C24 | C23 | H29 | 52.0° | 68.0° |
| H9 | C27 | C26 | H30 | 53.6° | 52.5° |
| H9 | C27 | C26 | H31 | 173.8° | 172.7° |
| H10 | C27 | C26 | H30 | 66.8° | 68.0° |
| H10 | C27 | C26 | H31 | 53.4° | 52.2° |
| H11 | C30 | C31 | H13 | 169.3° | 60.0° |
| H11 | C30 | C31 | H14 | 70.7° | 180.0° |
| H12 | C30 | C31 | H13 | 49.2° | 180.0° |
| H12 | C30 | C31 | H14 | 169.2° | 59.9° |
| H15 | C34 | C35 | H17 | 57.9° | 63.2° |
| H15 | C34 | C35 | H18 | 62.3° | 56.8° |
| H16 | C34 | C35 | H17 | 178.0° | 56.9° |
| H16 | C34 | C35 | H18 | 57.9° | 176.9° |
| H23 | C17 | C18 | H25 | 58.1° | 177.8° |
| H23 | C17 | C18 | H26 | 178.3° | 57.7° |
| H24 | C17 | C18 | H25 | 61.8° | 57.6° |
| H24 | C17 | C18 | H26 | 58.5° | 62.6° |
| H33 | C37 | C38 | H35 | 57.3° | 63.3° |
| H33 | C37 | C38 | H36 | 62.9° | 56.8° |
| H34 | C37 | C38 | H35 | 177.3° | 56.9° |
| H34 | C37 | C38 | H36 | 57.1° | 177.0° |
