A1IB6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.38Å | 1.32Å | |
| C2 | N3 | doub | 1.33Å | 1.35Å | Aromatic |
| N3 | C4 | sing | 1.32Å | 1.33Å | Aromatic |
| C4 | N5 | doub | 1.31Å | 1.33Å | Aromatic |
| N5 | C6 | sing | 1.33Å | 1.34Å | Aromatic |
| C6 | C7 | doub | 1.40Å | 1.41Å | Aromatic |
| C7 | C8 | sing | 1.47Å | 1.44Å | Aromatic |
| C8 | C9 | sing | 1.43Å | 1.44Å | |
| C9 | C10 | trip | 1.17Å | 1.20Å | |
| C10 | C11 | sing | 1.43Å | 1.44Å | |
| C11 | C12 | doub | 1.40Å | 1.40Å | Aromatic |
| C12 | N13 | sing | 1.32Å | 1.34Å | Aromatic |
| N13 | C14 | doub | 1.32Å | 1.34Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C17 | doub | 1.36Å | 1.37Å | Aromatic |
| C17 | N18 | sing | 1.37Å | 1.38Å | Aromatic |
| N18 | C19 | sing | 1.47Å | 1.45Å | |
| C19 | C20 | sing | 1.55Å | 1.53Å | |
| C20 | O21 | sing | 1.43Å | 1.42Å | |
| C20 | C22 | sing | 1.55Å | 1.53Å | |
| C22 | O23 | sing | 1.43Å | 1.43Å | |
| C22 | C24 | sing | 1.54Å | 1.53Å | |
| C24 | C25 | sing | 1.53Å | 1.51Å | |
| C25 | N26 | sing | 1.47Å | 1.47Å | |
| N26 | C27 | sing | 1.47Å | 1.47Å | |
| C27 | C28 | sing | 1.53Å | 1.49Å | |
| N26 | S29 | sing | 1.66Å | 1.63Å | |
| S29 | C30 | sing | 1.76Å | 1.76Å | |
| C30 | C31 | doub | 1.38Å | 1.39Å | Aromatic |
| C31 | C32 | sing | 1.38Å | 1.38Å | Aromatic |
| C32 | C33 | doub | 1.39Å | 1.38Å | Aromatic |
| C33 | O34 | sing | 1.36Å | 1.37Å | |
| O34 | C35 | sing | 1.43Å | 1.44Å | |
| C33 | C36 | sing | 1.40Å | 1.40Å | Aromatic |
| C36 | C37 | sing | 1.43Å | 1.44Å | |
| C37 | N38 | trip | 1.14Å | 1.14Å | |
| C36 | C39 | doub | 1.40Å | 1.39Å | Aromatic |
| S29 | O40 | doub | 1.42Å | 1.43Å | |
| S29 | O41 | doub | 1.42Å | 1.43Å | |
| C24 | O42 | sing | 1.44Å | 1.44Å | |
| C7 | C2 | sing | 1.40Å | 1.41Å | Aromatic |
| N18 | C6 | sing | 1.37Å | 1.37Å | Aromatic |
| C16 | C11 | sing | 1.40Å | 1.39Å | Aromatic |
| O42 | C19 | sing | 1.44Å | 1.41Å | |
| C39 | C30 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C25 | H25A | sing | 1.09Å | 1.10Å | |
| C25 | H25B | sing | 1.09Å | 1.10Å | |
| C31 | H31 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C27 | H27B | sing | 1.09Å | 1.10Å | |
| C27 | H27A | sing | 1.09Å | 1.10Å | |
| C28 | H28C | sing | 1.09Å | 1.10Å | |
| C28 | H28B | sing | 1.09Å | 1.10Å | |
| C28 | H28A | sing | 1.09Å | 1.10Å | |
| C32 | H32 | sing | 1.08Å | 1.08Å | |
| C35 | H35A | sing | 1.09Å | 1.10Å | |
| C35 | H35B | sing | 1.09Å | 1.10Å | |
| C35 | H35C | sing | 1.09Å | 1.10Å | |
| C39 | H39 | sing | 1.08Å | 1.08Å | |
| N1 | H1B | sing | 0.97Å | 1.00Å | |
| N1 | H1A | sing | 0.97Å | 1.00Å | |
| O21 | H21 | sing | 0.97Å | 0.95Å | |
| O23 | H23 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C2 | N3 | 119.1° | 120.8° |
| N1 | C2 | C7 | 122.1° | 120.9° |
| C2 | N1 | H1B | 109.5° | 120.0° |
| C2 | N1 | H1A | 109.5° | 120.0° |
| C2 | N3 | C4 | 118.6° | 120.9° |
| N3 | C2 | C7 | 118.8° | 118.4° |
| N3 | C4 | N5 | 128.6° | 122.7° |
| N3 | C4 | H4 | 115.7° | 118.6° |
| C4 | N5 | C6 | 112.1° | 120.7° |
| N5 | C4 | H4 | 115.7° | 118.7° |
| N5 | C6 | C7 | 126.0° | 118.5° |
| N5 | C6 | N18 | 125.5° | 134.0° |
| C6 | C7 | C8 | 106.4° | 106.1° |
| C6 | C7 | C2 | 115.9° | 118.8° |
| C7 | C6 | N18 | 108.5° | 107.5° |
| C7 | C8 | C9 | 125.7° | 126.8° |
| C7 | C8 | C17 | 107.0° | 106.4° |
| C8 | C7 | C2 | 137.7° | 135.0° |
| C8 | C9 | C10 | 177.4° | 180.0° |
| C9 | C8 | C17 | 127.3° | 126.8° |
| C9 | C10 | C11 | 176.8° | 180.0° |
| C10 | C11 | C12 | 121.4° | 120.6° |
| C10 | C11 | C16 | 121.0° | 120.5° |
| C11 | C12 | N13 | 123.4° | 120.5° |
| C12 | C11 | C16 | 117.5° | 118.9° |
| C11 | C12 | H12 | 118.3° | 119.7° |
| C12 | N13 | C14 | 117.6° | 121.9° |
| N13 | C12 | H12 | 118.3° | 119.7° |
| N13 | C14 | C15 | 123.4° | 121.1° |
| N13 | C14 | H14 | 118.3° | 119.4° |
| C14 | C15 | C16 | 118.5° | 119.3° |
| C15 | C14 | H14 | 118.3° | 119.4° |
| C14 | C15 | H15 | 120.7° | 120.3° |
| C15 | C16 | C11 | 119.5° | 118.2° |
| C16 | C15 | H15 | 120.8° | 120.4° |
| C15 | C16 | H16 | 120.2° | 120.8° |
| C8 | C17 | N18 | 109.8° | 109.5° |
| C8 | C17 | H17 | 125.1° | 125.3° |
| C17 | N18 | C19 | 126.6° | 124.8° |
| C17 | N18 | C6 | 108.3° | 110.4° |
| N18 | C17 | H17 | 125.1° | 125.2° |
| N18 | C19 | C20 | 115.0° | 110.6° |
| C19 | N18 | C6 | 125.0° | 124.8° |
| N18 | C19 | O42 | 107.4° | 110.8° |
| N18 | C19 | H19 | 109.4° | 110.5° |
| C19 | C20 | O21 | 110.3° | 110.9° |
| C19 | C20 | C22 | 101.3° | 102.1° |
| C20 | C19 | O42 | 106.5° | 103.5° |
| C19 | C20 | H20 | 111.1° | 110.9° |
| C20 | C19 | H19 | 108.4° | 110.6° |
| O21 | C20 | C22 | 109.8° | 110.9° |
| O21 | C20 | H20 | 112.7° | 110.8° |
| C20 | O21 | H21 | 109.5° | 114.0° |
| C20 | C22 | O23 | 113.5° | 110.5° |
| C20 | C22 | C24 | 103.1° | 104.2° |
| C22 | C20 | H20 | 111.0° | 110.9° |
| C20 | C22 | H22 | 109.8° | 110.5° |
| O23 | C22 | C24 | 109.0° | 110.5° |
| O23 | C22 | H22 | 111.3° | 110.4° |
| C22 | O23 | H23 | 109.5° | 114.0° |
| C22 | C24 | C25 | 116.8° | 109.9° |
| C22 | C24 | O42 | 106.8° | 107.3° |
| C24 | C22 | H22 | 109.8° | 110.6° |
| C22 | C24 | H24 | 107.5° | 109.8° |
| C24 | C25 | N26 | 111.8° | 109.4° |
| C25 | C24 | O42 | 109.5° | 109.9° |
| C25 | C24 | H24 | 107.6° | 109.9° |
| C24 | C25 | H25A | 108.9° | 109.5° |
| C24 | C25 | H25B | 108.9° | 109.5° |
| C25 | N26 | C27 | 117.5° | 119.9° |
| C25 | N26 | S29 | 119.9° | 120.0° |
| N26 | C25 | H25A | 108.9° | 109.5° |
| N26 | C25 | H25B | 108.9° | 109.5° |
| N26 | C27 | C28 | 112.4° | 109.5° |
| C27 | N26 | S29 | 119.5° | 120.0° |
| N26 | C27 | H27B | 108.7° | 109.5° |
| N26 | C27 | H27A | 108.7° | 109.4° |
| C28 | C27 | H27B | 108.7° | 109.5° |
| C28 | C27 | H27A | 108.7° | 109.4° |
| C27 | C28 | H28C | 109.5° | 109.5° |
| C27 | C28 | H28B | 109.5° | 109.5° |
| C27 | C28 | H28A | 109.5° | 109.5° |
| N26 | S29 | C30 | 107.0° | 107.2° |
| N26 | S29 | O40 | 106.4° | 106.4° |
| N26 | S29 | O41 | 106.8° | 106.4° |
| S29 | C30 | C31 | 119.2° | 119.8° |
| C30 | S29 | O40 | 107.6° | 106.4° |
| C30 | S29 | O41 | 108.4° | 106.4° |
| S29 | C30 | C39 | 119.4° | 119.9° |
| C30 | C31 | C32 | 119.5° | 120.4° |
| C31 | C30 | C39 | 121.4° | 120.3° |
| C30 | C31 | H31 | 120.2° | 119.8° |
| C31 | C32 | C33 | 120.3° | 120.1° |
| C32 | C31 | H31 | 120.2° | 119.8° |
| C31 | C32 | H32 | 119.8° | 119.9° |
| C32 | C33 | O34 | 123.8° | 120.1° |
| C32 | C33 | C36 | 120.0° | 119.7° |
| C33 | C32 | H32 | 119.8° | 120.0° |
| C33 | O34 | C35 | 117.7° | 117.0° |
| O34 | C33 | C36 | 116.0° | 120.2° |
| O34 | C35 | H35A | 109.5° | 109.5° |
| O34 | C35 | H35B | 109.5° | 109.5° |
| O34 | C35 | H35C | 109.5° | 109.4° |
| C33 | C36 | C37 | 120.1° | 120.2° |
| C33 | C36 | C39 | 119.8° | 119.6° |
| C36 | C37 | N38 | 178.3° | 180.0° |
| C37 | C36 | C39 | 120.1° | 120.2° |
| C36 | C39 | C30 | 118.9° | 119.9° |
| C36 | C39 | H39 | 120.5° | 120.1° |
| O40 | S29 | O41 | 120.0° | 123.2° |
| C24 | O42 | C19 | 109.7° | 107.0° |
| O42 | C24 | H24 | 108.5° | 110.0° |
| C11 | C16 | H16 | 120.2° | 120.9° |
| O42 | C19 | H19 | 110.0° | 110.7° |
| C30 | C39 | H39 | 120.5° | 120.0° |
| H25A | C25 | H25B | 109.4° | 109.5° |
| H27B | C27 | H27A | 109.5° | 109.5° |
| H28C | C28 | H28B | 109.5° | 109.4° |
| H28C | C28 | H28A | 109.4° | 109.5° |
| H28B | C28 | H28A | 109.5° | 109.4° |
| H35A | C35 | H35B | 109.5° | 109.5° |
| H35A | C35 | H35C | 109.4° | 109.5° |
| H35B | C35 | H35C | 109.5° | 109.5° |
| H1B | N1 | H1A | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | N3 | C7 | 179.6° | 179.7° |
| N1 | C2 | N3 | C4 | 179.7° | 179.7° |
| N1 | C2 | C7 | C6 | 179.6° | 179.7° |
| N1 | C2 | C7 | C8 | 0.6° | 0.3° |
| C2 | N1 | H1B | H1A | 120.0° | 179.9° |
| C2 | N3 | C4 | N5 | 0.2° | 0.0° |
| N3 | C2 | C7 | C6 | 0.1° | 0.0° |
| N3 | C2 | C7 | C8 | 179.0° | 180.0° |
| C2 | N3 | C4 | H4 | 179.8° | 180.0° |
| N3 | C2 | N1 | H1B | 0.0° | 0.0° |
| N3 | C2 | N1 | H1A | 120.0° | 180.0° |
| N3 | C4 | N5 | H4 | 180.0° | 179.9° |
| N3 | C4 | N5 | C6 | 0.0° | 0.0° |
| C4 | N3 | C2 | C7 | 0.1° | 0.0° |
| C4 | N5 | C6 | C7 | 0.2° | 0.0° |
| C4 | N5 | C6 | N18 | 178.9° | 180.0° |
| N5 | C6 | C7 | N18 | 179.2° | 179.9° |
| N5 | C6 | C7 | C8 | 179.5° | 180.0° |
| N5 | C6 | N18 | C17 | 179.5° | 180.0° |
| N5 | C6 | N18 | C19 | 4.4° | 0.1° |
| N5 | C6 | C7 | C2 | 0.2° | 0.0° |
| C6 | N5 | C4 | H4 | 179.9° | 179.9° |
| C6 | C7 | C8 | C2 | 179.0° | 180.0° |
| C6 | C7 | C8 | C9 | 179.4° | 180.0° |
| C6 | C7 | C8 | C17 | 0.2° | 0.0° |
| C7 | C6 | N18 | C17 | 0.3° | 0.1° |
| C7 | C6 | N18 | C19 | 174.8° | 180.0° |
| C7 | C8 | C9 | C17 | 179.4° | 180.0° |
| C7 | C8 | C9 | C10 | 18.1° | 32.6° |
| C7 | C8 | C17 | N18 | 0.0° | 0.0° |
| C8 | C7 | C6 | N18 | 0.3° | 0.0° |
| C7 | C8 | C17 | H17 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 97.3° | 118.8° |
| C9 | C8 | C17 | N18 | 179.5° | 180.0° |
| C9 | C8 | C7 | C2 | 1.6° | 0.0° |
| C9 | C8 | C17 | H17 | 0.5° | 0.1° |
| C9 | C10 | C11 | C12 | 46.0° | 86.2° |
| C10 | C9 | C8 | C17 | 161.4° | 147.4° |
| C9 | C10 | C11 | C16 | 133.3° | 94.1° |
| C10 | C11 | C12 | C16 | 179.3° | 179.7° |
| C10 | C11 | C12 | N13 | 179.3° | 180.0° |
| C10 | C11 | C16 | C15 | 179.3° | 180.0° |
| C10 | C11 | C12 | H12 | 0.7° | 0.0° |
| C10 | C11 | C16 | H16 | 0.7° | 0.0° |
| C11 | C12 | N13 | H12 | 180.0° | 180.0° |
| C11 | C12 | N13 | C14 | 0.0° | 0.0° |
| C12 | C11 | C16 | C15 | 0.1° | 0.2° |
| C12 | C11 | C16 | H16 | 180.0° | 179.7° |
| C12 | N13 | C14 | C15 | 0.0° | 0.3° |
| N13 | C12 | C11 | C16 | 0.1° | 0.3° |
| C12 | N13 | C14 | H14 | 180.0° | 180.0° |
| N13 | C14 | C15 | H14 | 180.0° | 179.7° |
| N13 | C14 | C15 | C16 | 0.0° | 0.3° |
| C14 | N13 | C12 | H12 | 180.0° | 180.0° |
| N13 | C14 | C15 | H15 | 180.0° | 179.8° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | C11 | 0.0° | 0.0° |
| C14 | C15 | C16 | H16 | 180.0° | 180.0° |
| C15 | C16 | C11 | H16 | 180.0° | 180.0° |
| C16 | C15 | C14 | H14 | 180.0° | 180.0° |
| C8 | C17 | N18 | H17 | 180.0° | 179.9° |
| C8 | C17 | N18 | C19 | 174.8° | 180.0° |
| C17 | C8 | C7 | C2 | 178.8° | 180.0° |
| C8 | C17 | N18 | C6 | 0.2° | 0.1° |
| C17 | N18 | C19 | C6 | 174.2° | 179.9° |
| C17 | N18 | C19 | C20 | 50.8° | 94.4° |
| C17 | N18 | C19 | O42 | 67.6° | 19.8° |
| C17 | N18 | C19 | H19 | 173.1° | 142.8° |
| N18 | C19 | C20 | O42 | 118.9° | 118.7° |
| N18 | C19 | C20 | H19 | 122.8° | 122.8° |
| N18 | C19 | C20 | O21 | 90.3° | 86.1° |
| N18 | C19 | C20 | C22 | 153.5° | 155.7° |
| N18 | C19 | O42 | C24 | 146.2° | 158.6° |
| N18 | C19 | O42 | H19 | 119.0° | 123.0° |
| C19 | N18 | C17 | H17 | 5.2° | 0.2° |
| N18 | C19 | C20 | H20 | 35.5° | 37.5° |
| C19 | C20 | O21 | C22 | 110.8° | 112.7° |
| C19 | C20 | O21 | H20 | 124.9° | 123.6° |
| C19 | C20 | C22 | H20 | 118.1° | 118.2° |
| C19 | C20 | C22 | O23 | 84.9° | 97.8° |
| C19 | C20 | C22 | C24 | 32.8° | 20.9° |
| C20 | C19 | O42 | C24 | 22.5° | 40.0° |
| C20 | C19 | N18 | C6 | 135.0° | 85.7° |
| C20 | C19 | O42 | H19 | 117.3° | 118.5° |
| C19 | C20 | C22 | H22 | 149.8° | 139.7° |
| C19 | C20 | O21 | H21 | 180.0° | 174.2° |
| O21 | C20 | C22 | H20 | 125.3° | 123.6° |
| O21 | C20 | C22 | O23 | 31.7° | 20.4° |
| O21 | C20 | C22 | C24 | 149.5° | 139.1° |
| O21 | C20 | C19 | O42 | 150.9° | 155.2° |
| O21 | C20 | C22 | H22 | 93.5° | 102.1° |
| O21 | C20 | C19 | H19 | 32.5° | 36.7° |
| C20 | C22 | O23 | C24 | 114.3° | 114.8° |
| C20 | C22 | O23 | H22 | 124.5° | 122.6° |
| C20 | C22 | C24 | H22 | 117.0° | 118.7° |
| C20 | C22 | C24 | C25 | 101.8° | 121.4° |
| C20 | C22 | C24 | O42 | 21.1° | 2.0° |
| C22 | C20 | C19 | O42 | 34.6° | 37.0° |
| C20 | C22 | C24 | H24 | 137.3° | 117.5° |
| C22 | C20 | C19 | H19 | 83.7° | 81.5° |
| C22 | C20 | O21 | H21 | 69.2° | 61.5° |
| C20 | C22 | O23 | H23 | 180.0° | 61.5° |
| O23 | C22 | C24 | H22 | 122.1° | 122.6° |
| O23 | C22 | C24 | C25 | 137.3° | 119.9° |
| O23 | C22 | C24 | O42 | 99.8° | 120.7° |
| O23 | C22 | C20 | H20 | 157.0° | 144.0° |
| O23 | C22 | C24 | H24 | 16.4° | 1.2° |
| C22 | C24 | C25 | O42 | 121.4° | 117.8° |
| C22 | C24 | C25 | H24 | 120.8° | 121.0° |
| C22 | C24 | C25 | N26 | 76.9° | 172.5° |
| C22 | C24 | O42 | H24 | 115.5° | 119.4° |
| C22 | C24 | O42 | C19 | 0.6° | 26.5° |
| C24 | C22 | C20 | H20 | 85.2° | 97.3° |
| C22 | C24 | C25 | H25A | 43.4° | 52.5° |
| C22 | C24 | C25 | H25B | 162.7° | 67.5° |
| C24 | C22 | O23 | H23 | 65.7° | 176.3° |
| C24 | C25 | N26 | H25A | 120.4° | 119.9° |
| C24 | C25 | N26 | H25B | 120.4° | 120.0° |
| C24 | C25 | N26 | C27 | 78.0° | 86.2° |
| C24 | C25 | N26 | S29 | 122.0° | 93.8° |
| C25 | C24 | O42 | H24 | 117.2° | 121.1° |
| C25 | C24 | O42 | C19 | 127.9° | 145.9° |
| C25 | C24 | C22 | H22 | 15.2° | 2.7° |
| C24 | C25 | H25A | H25B | 119.0° | 120.0° |
| C25 | N26 | C27 | S29 | 160.0° | 180.0° |
| C25 | N26 | C27 | C28 | 100.8° | 95.5° |
| C25 | N26 | S29 | C30 | 95.7° | 94.4° |
| C25 | N26 | S29 | O40 | 149.5° | 19.1° |
| C25 | N26 | S29 | O41 | 20.2° | 152.1° |
| N26 | C25 | C24 | O42 | 161.7° | 69.7° |
| N26 | C25 | C24 | H24 | 43.9° | 51.5° |
| N26 | C25 | H25A | H25B | 118.9° | 120.1° |
| C25 | N26 | C27 | H27B | 138.8° | 24.6° |
| C25 | N26 | C27 | H27A | 19.6° | 144.5° |
| N26 | C27 | C28 | H27B | 120.4° | 120.1° |
| N26 | C27 | C28 | H27A | 120.4° | 119.9° |
| C27 | N26 | S29 | C30 | 63.8° | 85.6° |
| C27 | N26 | S29 | O40 | 50.9° | 160.9° |
| C27 | N26 | S29 | O41 | 179.8° | 27.9° |
| C27 | N26 | C25 | H25A | 161.6° | 153.8° |
| C27 | N26 | C25 | H25B | 42.4° | 33.8° |
| N26 | C27 | H27B | H27A | 118.6° | 120.0° |
| N26 | C27 | C28 | H28C | 180.0° | 173.9° |
| N26 | C27 | C28 | H28B | 60.0° | 53.9° |
| N26 | C27 | C28 | H28A | 60.0° | 66.0° |
| C28 | C27 | N26 | S29 | 99.2° | 84.5° |
| C28 | C27 | H27B | H27A | 118.6° | 120.0° |
| C27 | C28 | H28C | H28B | 120.0° | 120.0° |
| C27 | C28 | H28C | H28A | 120.0° | 120.1° |
| C27 | C28 | H28B | H28A | 120.0° | 120.1° |
| N26 | S29 | C30 | O40 | 113.9° | 113.5° |
| N26 | S29 | C30 | O41 | 114.9° | 113.5° |
| N26 | S29 | C30 | C31 | 97.1° | 95.1° |
| N26 | S29 | O40 | O41 | 121.2° | 123.0° |
| N26 | S29 | C30 | C39 | 85.6° | 85.2° |
| S29 | N26 | C25 | H25A | 1.7° | 26.2° |
| S29 | N26 | C25 | H25B | 117.6° | 146.2° |
| S29 | N26 | C27 | H27B | 21.3° | 155.4° |
| S29 | N26 | C27 | H27A | 140.4° | 35.4° |
| S29 | C30 | C31 | C39 | 177.2° | 179.7° |
| S29 | C30 | C31 | C32 | 177.0° | 179.7° |
| S29 | C30 | C39 | C36 | 177.0° | 179.7° |
| C30 | S29 | O40 | O41 | 124.5° | 123.0° |
| S29 | C30 | C31 | H31 | 3.0° | 0.3° |
| S29 | C30 | C39 | H39 | 3.0° | 0.3° |
| C30 | C31 | C32 | H31 | 180.0° | 180.0° |
| C30 | C31 | C32 | C33 | 0.0° | 0.0° |
| C31 | C30 | C39 | C36 | 0.3° | 0.0° |
| C31 | C30 | S29 | O40 | 16.8° | 151.4° |
| C31 | C30 | S29 | O41 | 148.0° | 18.4° |
| C30 | C31 | C32 | H32 | 180.0° | 180.0° |
| C31 | C30 | C39 | H39 | 179.8° | 180.0° |
| C31 | C32 | C33 | H32 | 180.0° | 180.0° |
| C31 | C32 | C33 | O34 | 175.6° | 180.0° |
| C31 | C32 | C33 | C36 | 0.3° | 0.0° |
| C32 | C31 | C30 | C39 | 0.2° | 0.0° |
| C32 | C33 | O34 | C36 | 176.0° | 180.0° |
| C32 | C33 | O34 | C35 | 1.5° | 0.0° |
| C32 | C33 | C36 | C37 | 178.9° | 180.0° |
| C32 | C33 | C36 | C39 | 0.2° | 0.0° |
| C33 | C32 | C31 | H31 | 180.0° | 180.0° |
| O34 | C33 | C36 | C37 | 4.9° | 0.0° |
| O34 | C33 | C36 | C39 | 175.9° | 180.0° |
| O34 | C33 | C32 | H32 | 4.4° | 0.0° |
| C33 | O34 | C35 | H35A | 180.0° | 180.0° |
| C33 | O34 | C35 | H35B | 60.0° | 60.0° |
| C33 | O34 | C35 | H35C | 60.0° | 60.0° |
| C35 | O34 | C33 | C36 | 174.5° | 180.0° |
| O34 | C35 | H35A | H35B | 120.0° | 120.0° |
| O34 | C35 | H35A | H35C | 120.0° | 120.0° |
| O34 | C35 | H35B | H35C | 120.0° | 120.0° |
| C33 | C36 | C37 | C39 | 179.1° | 180.0° |
| C33 | C36 | C37 | N38 | 143.8° | 58.4° |
| C33 | C36 | C39 | C30 | 0.0° | 0.0° |
| C36 | C33 | C32 | H32 | 179.8° | 180.0° |
| C33 | C36 | C39 | H39 | 180.0° | 180.0° |
| C37 | C36 | C39 | C30 | 179.2° | 180.0° |
| C37 | C36 | C39 | H39 | 0.9° | 0.1° |
| N38 | C37 | C36 | C39 | 37.1° | 121.7° |
| C36 | C39 | C30 | H39 | 180.0° | 180.0° |
| O40 | S29 | C30 | C39 | 160.4° | 28.3° |
| O41 | S29 | C30 | C39 | 29.2° | 161.3° |
| O42 | C24 | C22 | H22 | 138.0° | 116.7° |
| O42 | C24 | C25 | H25A | 78.0° | 170.3° |
| O42 | C24 | C25 | H25B | 41.3° | 50.3° |
| C24 | O42 | C19 | H19 | 94.8° | 78.4° |
| C2 | C7 | C6 | N18 | 179.0° | 180.0° |
| C7 | C2 | N1 | H1B | 179.6° | 179.7° |
| C7 | C2 | N1 | H1A | 59.6° | 0.4° |
| C6 | N18 | C19 | O42 | 106.7° | 160.1° |
| C6 | N18 | C17 | H17 | 179.8° | 180.0° |
| C6 | N18 | C19 | H19 | 12.7° | 37.0° |
| C16 | C11 | C12 | H12 | 179.9° | 179.8° |
| C11 | C16 | C15 | H15 | 180.0° | 180.0° |
| O42 | C19 | C20 | H20 | 83.4° | 81.2° |
| C19 | O42 | C24 | H24 | 114.9° | 92.9° |
| C39 | C30 | C31 | H31 | 179.8° | 180.0° |
| H14 | C14 | C15 | H15 | 0.0° | 0.0° |
| H15 | C15 | C16 | H16 | 0.0° | 0.1° |
| H20 | C20 | C22 | H22 | 31.8° | 21.5° |
| H20 | C20 | C19 | H19 | 158.3° | 160.2° |
| H20 | C20 | O21 | H21 | 55.1° | 62.2° |
| H22 | C22 | C24 | H24 | 105.7° | 123.7° |
| H22 | C22 | O23 | H23 | 55.5° | 61.1° |
| H24 | C24 | C25 | H25A | 164.3° | 68.5° |
| H24 | C24 | C25 | H25B | 76.4° | 171.5° |
| H31 | C31 | C32 | H32 | 0.0° | 0.0° |
| H27B | C27 | C28 | H28C | 59.5° | 53.8° |
| H27B | C27 | C28 | H28B | 179.6° | 66.1° |
| H27B | C27 | C28 | H28A | 60.4° | 173.9° |
| H27A | C27 | C28 | H28C | 59.6° | 66.2° |
| H27A | C27 | C28 | H28B | 60.4° | 173.9° |
| H27A | C27 | C28 | H28A | 179.6° | 53.9° |
| H28C | C28 | H28B | H28A | 120.0° | 119.9° |
| H35A | C35 | H35B | H35C | 120.0° | 120.0° |
