JHG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.54Å | 1.52Å | |
| C1 | N3 | sing | 1.47Å | 1.45Å | |
| C1 | C15 | sing | 1.54Å | 1.52Å | |
| C2 | C17 | sing | 1.54Å | 1.54Å | |
| C2 | N18 | sing | 1.46Å | 1.47Å | |
| N3 | C4 | sing | 1.47Å | 1.46Å | |
| C4 | C5 | sing | 1.51Å | 1.50Å | |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.51Å | 1.49Å | |
| C8 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | F10 | sing | 1.40Å | 1.32Å | |
| C9 | F11 | sing | 1.40Å | 1.32Å | |
| C9 | F12 | sing | 1.40Å | 1.32Å | |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | N16 | sing | 1.49Å | 1.44Å | |
| N16 | C17 | sing | 1.49Å | 1.46Å | |
| N18 | C19 | sing | 1.47Å | 1.46Å | |
| N18 | S28 | sing | 1.66Å | 1.53Å | |
| C19 | C20 | sing | 1.53Å | 1.52Å | |
| C20 | C21 | sing | 1.53Å | 1.52Å | |
| C21 | C22 | sing | 1.51Å | 1.51Å | |
| C22 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| C26 | C27 | doub | 1.38Å | 1.39Å | Aromatic |
| S28 | O29 | doub | 1.42Å | 1.44Å | |
| S28 | O30 | doub | 1.42Å | 1.44Å | |
| S28 | C31 | sing | 1.76Å | 1.62Å | |
| C31 | C32 | doub | 1.38Å | 1.39Å | Aromatic |
| C31 | C39 | sing | 1.38Å | 1.39Å | Aromatic |
| C32 | C33 | sing | 1.38Å | 1.40Å | Aromatic |
| C33 | C34 | doub | 1.40Å | 1.39Å | Aromatic |
| C34 | C35 | sing | 1.48Å | 1.51Å | |
| C34 | C38 | sing | 1.40Å | 1.39Å | Aromatic |
| C35 | N36 | sing | 1.35Å | 1.33Å | |
| C35 | O37 | doub | 1.22Å | 1.22Å | |
| C38 | C39 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| N3 | HN3 | sing | 1.01Å | 1.00Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| N16 | HN16 | sing | 1.01Å | 1.00Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H21A | sing | 1.09Å | 1.10Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C32 | H32 | sing | 1.08Å | 1.08Å | |
| C33 | H33 | sing | 1.08Å | 1.08Å | |
| N36 | HN36 | sing | 0.97Å | 1.00Å | |
| N36 | HN3A | sing | 0.97Å | 1.00Å | |
| C38 | H38 | sing | 1.08Å | 1.08Å | |
| C39 | H39 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | N3 | 106.2° | 110.3° |
| C2 | C1 | C15 | 106.8° | 105.1° |
| C1 | C2 | C17 | 106.0° | 105.1° |
| C1 | C2 | N18 | 113.4° | 110.3° |
| C2 | C1 | H1 | 113.4° | 110.3° |
| C1 | C2 | H2 | 108.8° | 110.3° |
| N3 | C1 | C15 | 109.9° | 110.4° |
| C1 | N3 | C4 | 118.0° | 111.0° |
| N3 | C1 | H1 | 110.5° | 110.2° |
| C1 | N3 | HN3 | 106.7° | 111.0° |
| C1 | C15 | N16 | 104.3° | 104.6° |
| C15 | C1 | H1 | 109.9° | 110.4° |
| C1 | C15 | H15 | 111.2° | 110.4° |
| C1 | C15 | H15A | 111.2° | 110.4° |
| C17 | C2 | N18 | 108.2° | 110.4° |
| C2 | C17 | N16 | 105.1° | 104.6° |
| C17 | C2 | H2 | 114.0° | 110.3° |
| C2 | C17 | H17 | 110.9° | 110.4° |
| C2 | C17 | H17A | 111.0° | 110.4° |
| C2 | N18 | C19 | 119.4° | 120.0° |
| C2 | N18 | S28 | 118.5° | 120.0° |
| N18 | C2 | H2 | 106.6° | 110.4° |
| N3 | C4 | C5 | 104.7° | 109.5° |
| C4 | N3 | HN3 | 106.7° | 111.0° |
| N3 | C4 | H4 | 111.1° | 109.5° |
| N3 | C4 | H4A | 111.1° | 109.4° |
| C4 | C5 | C6 | 117.4° | 120.0° |
| C4 | C5 | C14 | 121.4° | 120.0° |
| C5 | C4 | H4 | 111.1° | 109.5° |
| C5 | C4 | H4A | 111.1° | 109.4° |
| C6 | C5 | C14 | 121.2° | 120.0° |
| C5 | C6 | C7 | 119.8° | 120.0° |
| C5 | C6 | H6 | 120.1° | 120.0° |
| C5 | C14 | C13 | 118.9° | 120.0° |
| C5 | C14 | H14 | 120.5° | 120.0° |
| C6 | C7 | C8 | 119.5° | 120.0° |
| C7 | C6 | H6 | 120.1° | 120.0° |
| C6 | C7 | H7 | 120.2° | 120.0° |
| C7 | C8 | C9 | 117.3° | 120.0° |
| C7 | C8 | C13 | 121.0° | 120.0° |
| C8 | C7 | H7 | 120.2° | 120.0° |
| C9 | C8 | C13 | 121.7° | 120.0° |
| C8 | C9 | F10 | 106.2° | 109.4° |
| C8 | C9 | F11 | 110.4° | 109.5° |
| C8 | C9 | F12 | 111.0° | 109.5° |
| C8 | C13 | C14 | 119.5° | 120.0° |
| C8 | C13 | H13 | 120.2° | 120.0° |
| F10 | C9 | F11 | 108.6° | 109.5° |
| F10 | C9 | F12 | 110.7° | 109.5° |
| F11 | C9 | F12 | 109.8° | 109.5° |
| C14 | C13 | H13 | 120.2° | 120.0° |
| C13 | C14 | H14 | 120.5° | 120.0° |
| C15 | N16 | C17 | 112.6° | 104.2° |
| N16 | C15 | H15 | 111.2° | 110.4° |
| N16 | C15 | H15A | 111.3° | 110.4° |
| C15 | N16 | HN16 | 108.4° | 111.0° |
| C17 | N16 | HN16 | 108.5° | 111.0° |
| N16 | C17 | H17 | 110.9° | 110.4° |
| N16 | C17 | H17A | 110.9° | 110.4° |
| C19 | N18 | S28 | 121.9° | 119.9° |
| N18 | C19 | C20 | 108.1° | 109.4° |
| N18 | C19 | H19 | 109.9° | 109.5° |
| N18 | C19 | H19A | 109.9° | 109.5° |
| N18 | S28 | O29 | 109.0° | 106.5° |
| N18 | S28 | O30 | 108.9° | 106.4° |
| N18 | S28 | C31 | 103.7° | 107.2° |
| C19 | C20 | C21 | 108.6° | 109.5° |
| C20 | C19 | H19 | 109.9° | 109.5° |
| C20 | C19 | H19A | 109.9° | 109.4° |
| C19 | C20 | H20 | 109.8° | 109.5° |
| C19 | C20 | H20A | 109.7° | 109.5° |
| C20 | C21 | C22 | 110.3° | 109.5° |
| C21 | C20 | H20 | 109.8° | 109.5° |
| C21 | C20 | H20A | 109.8° | 109.5° |
| C20 | C21 | H21 | 109.2° | 109.5° |
| C20 | C21 | H21A | 109.2° | 109.5° |
| C21 | C22 | C23 | 120.7° | 120.0° |
| C21 | C22 | C27 | 118.8° | 120.0° |
| C22 | C21 | H21 | 109.2° | 109.5° |
| C22 | C21 | H21A | 109.2° | 109.5° |
| C23 | C22 | C27 | 120.5° | 120.0° |
| C22 | C23 | C24 | 119.6° | 120.0° |
| C22 | C23 | H23 | 120.2° | 120.1° |
| C22 | C27 | C26 | 119.7° | 120.0° |
| C22 | C27 | H27 | 120.1° | 120.0° |
| C23 | C24 | C25 | 119.9° | 120.0° |
| C24 | C23 | H23 | 120.2° | 119.9° |
| C23 | C24 | H24 | 120.1° | 120.0° |
| C24 | C25 | C26 | 120.3° | 120.0° |
| C25 | C24 | H24 | 120.1° | 120.0° |
| C24 | C25 | H25 | 119.8° | 120.0° |
| C25 | C26 | C27 | 120.0° | 120.0° |
| C26 | C25 | H25 | 119.8° | 120.0° |
| C25 | C26 | H26 | 120.0° | 120.0° |
| C27 | C26 | H26 | 120.0° | 120.0° |
| C26 | C27 | H27 | 120.2° | 120.0° |
| O29 | S28 | O30 | 113.4° | 123.2° |
| O29 | S28 | C31 | 109.5° | 106.4° |
| O30 | S28 | C31 | 112.0° | 106.4° |
| S28 | C31 | C32 | 119.9° | 119.9° |
| S28 | C31 | C39 | 121.6° | 119.9° |
| C32 | C31 | C39 | 118.5° | 120.3° |
| C31 | C32 | C33 | 121.1° | 120.1° |
| C31 | C32 | H32 | 119.4° | 119.9° |
| C31 | C39 | C38 | 120.6° | 120.1° |
| C31 | C39 | H39 | 119.7° | 120.0° |
| C32 | C33 | C34 | 120.2° | 119.9° |
| C33 | C32 | H32 | 119.4° | 120.0° |
| C32 | C33 | H33 | 119.9° | 120.0° |
| C33 | C34 | C35 | 119.0° | 120.2° |
| C33 | C34 | C38 | 119.2° | 119.7° |
| C34 | C33 | H33 | 119.9° | 120.1° |
| C35 | C34 | C38 | 121.8° | 120.1° |
| C34 | C35 | N36 | 120.5° | 120.0° |
| C34 | C35 | O37 | 118.6° | 120.0° |
| C34 | C38 | C39 | 120.4° | 119.9° |
| C34 | C38 | H38 | 119.8° | 120.1° |
| N36 | C35 | O37 | 120.9° | 119.9° |
| C35 | N36 | HN36 | 120.0° | 120.0° |
| C35 | N36 | HN3A | 120.0° | 120.1° |
| C39 | C38 | H38 | 119.8° | 120.0° |
| C38 | C39 | H39 | 119.7° | 119.9° |
| H4 | C4 | H4A | 107.8° | 109.5° |
| H15 | C15 | H15A | 107.6° | 110.4° |
| H17 | C17 | H17A | 108.0° | 110.5° |
| H19 | C19 | H19A | 109.1° | 109.5° |
| H20 | C20 | H20A | 109.2° | 109.4° |
| H21 | C21 | H21A | 109.7° | 109.5° |
| HN36 | N36 | HN3A | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | N3 | C15 | 115.2° | 115.6° |
| C2 | C1 | N3 | H1 | 123.3° | 122.1° |
| C2 | C1 | C15 | H1 | 123.4° | 119.0° |
| C1 | C2 | C17 | N18 | 122.0° | 118.9° |
| C1 | C2 | C17 | H2 | 119.6° | 118.9° |
| C1 | C2 | N18 | H2 | 119.7° | 122.2° |
| C2 | C1 | N3 | C4 | 79.1° | 155.0° |
| C2 | C1 | C15 | N16 | 22.5° | 23.9° |
| C1 | C2 | C17 | N16 | 2.9° | 23.9° |
| C1 | C2 | N18 | C19 | 47.5° | 53.7° |
| C1 | C2 | N18 | S28 | 137.9° | 126.3° |
| C2 | C1 | N3 | HN3 | 40.9° | 31.0° |
| C2 | C1 | C15 | H15 | 97.5° | 142.6° |
| C2 | C1 | C15 | H15A | 142.5° | 94.9° |
| C1 | C2 | C17 | H17 | 117.1° | 94.9° |
| C1 | C2 | C17 | H17A | 122.9° | 142.6° |
| N3 | C1 | C15 | H1 | 121.8° | 122.2° |
| N3 | C1 | C2 | C17 | 101.6° | 118.9° |
| N3 | C1 | C2 | N18 | 139.8° | 122.2° |
| C1 | N3 | C4 | HN3 | 120.0° | 124.0° |
| C1 | N3 | C4 | C5 | 82.9° | 180.0° |
| N3 | C1 | C15 | N16 | 92.3° | 142.8° |
| N3 | C1 | C2 | H2 | 21.4° | 0.0° |
| C1 | N3 | C4 | H4 | 37.1° | 60.0° |
| C1 | N3 | C4 | H4A | 157.0° | 60.1° |
| N3 | C1 | C15 | H15 | 147.7° | 98.5° |
| N3 | C1 | C15 | H15A | 27.7° | 24.0° |
| C15 | C1 | C2 | C17 | 15.7° | 0.0° |
| C15 | C1 | C2 | N18 | 102.9° | 118.9° |
| C15 | C1 | N3 | C4 | 165.8° | 89.3° |
| C1 | C15 | N16 | H15 | 120.0° | 118.8° |
| C1 | C15 | N16 | H15A | 120.0° | 118.8° |
| C1 | C15 | N16 | C17 | 21.8° | 39.5° |
| C15 | C1 | C2 | H2 | 138.6° | 118.9° |
| C15 | C1 | N3 | HN3 | 74.3° | 146.7° |
| C1 | C15 | H15 | H15A | 122.1° | 122.4° |
| C1 | C15 | N16 | HN16 | 141.8° | 80.1° |
| C17 | C2 | N18 | H2 | 123.0° | 122.2° |
| C2 | C17 | N16 | C15 | 12.1° | 39.5° |
| C2 | C17 | N16 | H17 | 120.0° | 118.8° |
| C2 | C17 | N16 | H17A | 120.0° | 118.7° |
| C17 | C2 | N18 | C19 | 69.8° | 61.9° |
| C17 | C2 | N18 | S28 | 104.7° | 118.1° |
| C17 | C2 | C1 | H1 | 136.9° | 119.1° |
| C2 | C17 | N16 | HN16 | 132.1° | 80.1° |
| C2 | C17 | H17 | H17A | 121.8° | 122.4° |
| N18 | C2 | C17 | N16 | 119.2° | 95.0° |
| C2 | N18 | C19 | S28 | 174.3° | 180.0° |
| C2 | N18 | C19 | C20 | 95.6° | 86.9° |
| C2 | N18 | S28 | O29 | 166.6° | 150.0° |
| C2 | N18 | S28 | O30 | 42.5° | 17.0° |
| C2 | N18 | S28 | C31 | 76.9° | 96.5° |
| N18 | C2 | C1 | H1 | 18.3° | 0.1° |
| N18 | C2 | C17 | H17 | 120.8° | 146.2° |
| N18 | C2 | C17 | H17A | 0.8° | 23.7° |
| C2 | N18 | C19 | H19 | 24.4° | 153.1° |
| C2 | N18 | C19 | H19A | 144.4° | 33.0° |
| N3 | C4 | C5 | H4 | 120.0° | 120.0° |
| N3 | C4 | C5 | H4A | 120.0° | 119.9° |
| N3 | C4 | C5 | C6 | 67.5° | 90.1° |
| N3 | C4 | C5 | C14 | 111.7° | 90.3° |
| C4 | N3 | C1 | H1 | 44.3° | 33.0° |
| N3 | C4 | H4 | H4A | 121.9° | 120.0° |
| C4 | C5 | C6 | C14 | 179.1° | 179.7° |
| C4 | C5 | C6 | C7 | 179.3° | 180.0° |
| C4 | C5 | C14 | C13 | 179.2° | 179.8° |
| C5 | C4 | N3 | HN3 | 157.1° | 56.0° |
| C5 | C4 | H4 | H4A | 122.0° | 120.0° |
| C4 | C5 | C6 | H6 | 0.7° | 0.1° |
| C4 | C5 | C14 | H14 | 0.9° | 0.1° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.1° | 0.1° |
| C6 | C5 | C14 | C13 | 0.1° | 0.5° |
| C6 | C5 | C4 | H4 | 172.6° | 30.0° |
| C6 | C5 | C4 | H4A | 52.5° | 150.0° |
| C5 | C6 | C7 | H7 | 179.9° | 179.9° |
| C6 | C5 | C14 | H14 | 180.0° | 179.7° |
| C14 | C5 | C6 | C7 | 0.1° | 0.4° |
| C5 | C14 | C13 | C8 | 0.1° | 0.5° |
| C5 | C14 | C13 | H14 | 180.0° | 179.7° |
| C14 | C5 | C4 | H4 | 8.3° | 149.7° |
| C14 | C5 | C4 | H4A | 128.3° | 29.6° |
| C14 | C5 | C6 | H6 | 179.8° | 179.7° |
| C5 | C14 | C13 | H13 | 180.0° | 179.7° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 179.9° | 180.0° |
| C6 | C7 | C8 | C13 | 0.0° | 0.1° |
| C7 | C8 | C9 | C13 | 179.9° | 179.9° |
| C7 | C8 | C9 | F10 | 61.7° | 90.1° |
| C7 | C8 | C9 | F11 | 55.8° | 150.0° |
| C7 | C8 | C9 | F12 | 177.9° | 29.9° |
| C7 | C8 | C13 | C14 | 0.1° | 0.3° |
| C8 | C7 | C6 | H6 | 179.9° | 180.0° |
| C7 | C8 | C13 | H13 | 179.9° | 180.0° |
| C8 | C9 | F10 | F11 | 118.8° | 120.0° |
| C8 | C9 | F10 | F12 | 120.6° | 120.0° |
| C8 | C9 | F11 | F12 | 122.7° | 120.1° |
| C9 | C8 | C13 | C14 | 180.0° | 179.8° |
| C9 | C8 | C7 | H7 | 0.1° | 0.1° |
| C9 | C8 | C13 | H13 | 0.0° | 0.1° |
| C13 | C8 | C9 | F10 | 118.2° | 90.0° |
| C13 | C8 | C9 | F11 | 124.3° | 30.0° |
| C13 | C8 | C9 | F12 | 2.3° | 150.0° |
| C8 | C13 | C14 | H13 | 180.0° | 179.8° |
| C13 | C8 | C7 | H7 | 180.0° | 180.0° |
| C8 | C13 | C14 | H14 | 179.9° | 179.8° |
| F10 | C9 | F11 | F12 | 121.2° | 120.0° |
| C15 | N16 | C17 | HN16 | 120.0° | 119.6° |
| N16 | C15 | C1 | H1 | 145.9° | 95.1° |
| N16 | C15 | H15 | H15A | 122.1° | 122.4° |
| C15 | N16 | C17 | H17 | 132.1° | 79.3° |
| C15 | N16 | C17 | H17A | 107.9° | 158.2° |
| N16 | C17 | C2 | H2 | 122.4° | 142.8° |
| C17 | N16 | C15 | H15 | 98.2° | 158.3° |
| C17 | N16 | C15 | H15A | 141.8° | 79.3° |
| N16 | C17 | H17 | H17A | 121.8° | 122.4° |
| N18 | C19 | C20 | H19 | 120.0° | 120.0° |
| N18 | C19 | C20 | H19A | 120.0° | 120.0° |
| N18 | C19 | C20 | C21 | 153.9° | 175.9° |
| C19 | N18 | S28 | O29 | 19.0° | 30.0° |
| C19 | N18 | S28 | O30 | 143.1° | 163.0° |
| C19 | N18 | S28 | C31 | 97.5° | 83.5° |
| C19 | N18 | C2 | H2 | 167.2° | 175.9° |
| N18 | C19 | H19 | H19A | 120.6° | 120.1° |
| N18 | C19 | C20 | H20 | 86.0° | 55.8° |
| N18 | C19 | C20 | H20A | 34.0° | 64.1° |
| S28 | N18 | C19 | C20 | 90.1° | 93.1° |
| N18 | S28 | O29 | O30 | 121.4° | 123.0° |
| N18 | S28 | O29 | C31 | 112.8° | 114.1° |
| N18 | S28 | O30 | C31 | 114.1° | 114.1° |
| N18 | S28 | C31 | C32 | 79.4° | 90.0° |
| N18 | S28 | C31 | C39 | 99.8° | 90.2° |
| S28 | N18 | C2 | H2 | 18.3° | 4.1° |
| S28 | N18 | C19 | H19 | 150.0° | 26.9° |
| S28 | N18 | C19 | H19A | 29.9° | 146.9° |
| C19 | C20 | C21 | H20 | 120.0° | 120.0° |
| C19 | C20 | C21 | H20A | 120.0° | 120.0° |
| C19 | C20 | C21 | C22 | 153.9° | 180.0° |
| C20 | C19 | H19 | H19A | 120.6° | 119.9° |
| C19 | C20 | H20 | H20A | 120.3° | 120.0° |
| C19 | C20 | C21 | H21 | 86.1° | 60.0° |
| C19 | C20 | C21 | H21A | 33.9° | 60.0° |
| C20 | C21 | C22 | H21 | 120.0° | 120.0° |
| C20 | C21 | C22 | H21A | 120.0° | 120.0° |
| C20 | C21 | C22 | C23 | 7.2° | 90.0° |
| C20 | C21 | C22 | C27 | 173.1° | 90.3° |
| C21 | C20 | C19 | H19 | 34.0° | 64.1° |
| C21 | C20 | C19 | H19A | 86.1° | 55.9° |
| C21 | C20 | H20 | H20A | 120.4° | 120.0° |
| C20 | C21 | H21 | H21A | 119.7° | 120.0° |
| C21 | C22 | C23 | C27 | 179.7° | 179.7° |
| C21 | C22 | C23 | C24 | 179.7° | 180.0° |
| C21 | C22 | C27 | C26 | 179.6° | 179.8° |
| C22 | C21 | C20 | H20 | 33.8° | 60.0° |
| C22 | C21 | C20 | H20A | 86.2° | 60.0° |
| C22 | C21 | H21 | H21A | 119.7° | 120.0° |
| C21 | C22 | C23 | H23 | 0.3° | 0.1° |
| C21 | C22 | C27 | H27 | 0.4° | 0.0° |
| C22 | C23 | C24 | H23 | 180.0° | 179.9° |
| C22 | C23 | C24 | C25 | 0.0° | 0.0° |
| C23 | C22 | C27 | C26 | 0.7° | 0.5° |
| C23 | C22 | C21 | H21 | 112.8° | 30.0° |
| C23 | C22 | C21 | H21A | 127.2° | 150.0° |
| C22 | C23 | C24 | H24 | 180.0° | 179.9° |
| C23 | C22 | C27 | H27 | 179.3° | 179.7° |
| C27 | C22 | C23 | C24 | 0.6° | 0.3° |
| C22 | C27 | C26 | C25 | 0.3° | 0.5° |
| C22 | C27 | C26 | H27 | 180.0° | 179.8° |
| C27 | C22 | C21 | H21 | 66.9° | 149.7° |
| C27 | C22 | C21 | H21A | 53.1° | 29.7° |
| C27 | C22 | C23 | H23 | 179.4° | 179.8° |
| C22 | C27 | C26 | H26 | 179.7° | 179.7° |
| C23 | C24 | C25 | H24 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 0.4° | 0.0° |
| C23 | C24 | C25 | H25 | 179.6° | 179.9° |
| C24 | C25 | C26 | H25 | 180.0° | 179.9° |
| C24 | C25 | C26 | C27 | 0.3° | 0.2° |
| C25 | C24 | C23 | H23 | 180.0° | 180.0° |
| C24 | C25 | C26 | H26 | 179.8° | 180.0° |
| C25 | C26 | C27 | H26 | 180.0° | 179.8° |
| C26 | C25 | C24 | H24 | 179.6° | 180.0° |
| C25 | C26 | C27 | H27 | 179.7° | 179.8° |
| C27 | C26 | C25 | H25 | 179.8° | 179.9° |
| O29 | S28 | O30 | C31 | 124.4° | 122.9° |
| O29 | S28 | C31 | C32 | 36.8° | 23.6° |
| O29 | S28 | C31 | C39 | 144.0° | 156.2° |
| O30 | S28 | C31 | C32 | 163.4° | 156.5° |
| O30 | S28 | C31 | C39 | 17.4° | 23.3° |
| S28 | C31 | C32 | C39 | 179.2° | 179.8° |
| S28 | C31 | C32 | C33 | 179.2° | 180.0° |
| S28 | C31 | C39 | C38 | 178.9° | 179.7° |
| S28 | C31 | C32 | H32 | 0.7° | 0.1° |
| S28 | C31 | C39 | H39 | 1.1° | 0.1° |
| C31 | C32 | C33 | H32 | 180.0° | 180.0° |
| C31 | C32 | C33 | C34 | 0.0° | 0.0° |
| C32 | C31 | C39 | C38 | 0.3° | 0.5° |
| C31 | C32 | C33 | H33 | 180.0° | 180.0° |
| C32 | C31 | C39 | H39 | 179.7° | 179.7° |
| C39 | C31 | C32 | C33 | 0.0° | 0.2° |
| C31 | C39 | C38 | C34 | 0.7° | 0.5° |
| C31 | C39 | C38 | H39 | 180.0° | 179.8° |
| C39 | C31 | C32 | H32 | 179.9° | 179.8° |
| C31 | C39 | C38 | H38 | 179.3° | 179.8° |
| C32 | C33 | C34 | H33 | 180.0° | 180.0° |
| C32 | C33 | C34 | C35 | 179.8° | 180.0° |
| C32 | C33 | C34 | C38 | 0.4° | 0.0° |
| C33 | C34 | C35 | C38 | 179.4° | 180.0° |
| C33 | C34 | C35 | N36 | 150.6° | 180.0° |
| C33 | C34 | C35 | O37 | 28.5° | 0.0° |
| C33 | C34 | C38 | C39 | 0.8° | 0.2° |
| C34 | C33 | C32 | H32 | 180.0° | 180.0° |
| C33 | C34 | C38 | H38 | 179.2° | 180.0° |
| C34 | C35 | N36 | O37 | 179.1° | 179.9° |
| C35 | C34 | C38 | C39 | 179.8° | 179.7° |
| C35 | C34 | C33 | H33 | 0.2° | 0.1° |
| C34 | C35 | N36 | HN36 | 179.2° | 0.0° |
| C34 | C35 | N36 | HN3A | 0.9° | 180.0° |
| C35 | C34 | C38 | H38 | 0.2° | 0.0° |
| C38 | C34 | C35 | N36 | 30.0° | 0.1° |
| C38 | C34 | C35 | O37 | 150.9° | 180.0° |
| C34 | C38 | C39 | H38 | 180.0° | 179.8° |
| C38 | C34 | C33 | H33 | 179.6° | 180.0° |
| C34 | C38 | C39 | H39 | 179.3° | 179.7° |
| C35 | N36 | HN36 | HN3A | 179.9° | 180.0° |
| O37 | C35 | N36 | HN36 | 0.0° | 180.0° |
| O37 | C35 | N36 | HN3A | 180.0° | 0.0° |
| H1 | C1 | C2 | H2 | 100.1° | 122.1° |
| H1 | C1 | N3 | HN3 | 164.2° | 91.1° |
| H1 | C1 | C15 | H15 | 25.9° | 23.7° |
| H1 | C1 | C15 | H15A | 94.1° | 146.1° |
| H2 | C2 | C17 | H17 | 2.5° | 24.0° |
| H2 | C2 | C17 | H17A | 117.5° | 98.5° |
| HN3 | N3 | C4 | H4 | 82.9° | 176.0° |
| HN3 | N3 | C4 | H4A | 37.0° | 63.9° |
| H6 | C6 | C7 | H7 | 0.1° | 0.0° |
| H13 | C13 | C14 | H14 | 0.1° | 0.0° |
| H15 | C15 | N16 | HN16 | 21.9° | 38.7° |
| H15A | C15 | N16 | HN16 | 98.2° | 161.1° |
| HN16 | N16 | C17 | H17 | 107.9° | 161.1° |
| HN16 | N16 | C17 | H17A | 12.1° | 38.6° |
| H19 | C19 | C20 | H20 | 154.0° | 175.9° |
| H19 | C19 | C20 | H20A | 86.0° | 56.0° |
| H19A | C19 | C20 | H20 | 33.9° | 64.1° |
| H19A | C19 | C20 | H20A | 153.9° | 175.9° |
| H20 | C20 | C21 | H21 | 153.9° | 180.0° |
| H20 | C20 | C21 | H21A | 86.1° | 60.0° |
| H20A | C20 | C21 | H21 | 33.9° | 60.0° |
| H20A | C20 | C21 | H21A | 153.9° | 180.0° |
| H23 | C23 | C24 | H24 | 0.0° | 0.0° |
| H24 | C24 | C25 | H25 | 0.4° | 0.0° |
| H25 | C25 | C26 | H26 | 0.2° | 0.0° |
| H26 | C26 | C27 | H27 | 0.3° | 0.1° |
| H32 | C32 | C33 | H33 | 0.0° | 0.0° |
| H38 | C38 | C39 | H39 | 0.7° | 0.0° |
