PRD_001075
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N8 | C5 | sing | 1.35Å | 1.33Å | |
| O6 | C5 | doub | 1.21Å | 1.23Å | |
| C5 | C3 | sing | 1.51Å | 1.52Å | |
| C10 | C7 | sing | 1.51Å | 1.52Å | |
| C9 | C7 | sing | 1.53Å | 1.52Å | |
| C7 | N8 | sing | 1.46Å | 1.47Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| N11 | C10 | sing | 1.35Å | 1.32Å | |
| C10 | O14 | doub | 1.21Å | 1.22Å | |
| C23 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.51Å | 1.52Å | |
| C13 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.51Å | 1.53Å | |
| C15 | N11 | sing | 1.46Å | 1.46Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C16 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C21 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C19 | C22 | sing | 1.51Å | 1.52Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H22A | sing | 1.09Å | 1.10Å | |
| C22 | H22B | sing | 1.09Å | 1.10Å | |
| C23 | C24 | sing | 1.38Å | 1.40Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C25 | C26 | sing | 1.38Å | 1.40Å | Aromatic |
| C27 | C26 | doub | 1.38Å | 1.40Å | Aromatic |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C32 | C28 | doub | 1.35Å | 1.34Å | Aromatic |
| O29 | C28 | sing | 1.34Å | 1.37Å | Aromatic |
| C28 | C35 | sing | 1.51Å | 1.53Å | |
| C40 | C41 | sing | 1.53Å | 1.53Å | |
| C41 | H41 | sing | 1.09Å | 1.10Å | |
| C41 | H41A | sing | 1.09Å | 1.10Å | |
| C41 | H41B | sing | 1.09Å | 1.10Å | |
| C37 | C40 | sing | 1.51Å | 1.55Å | |
| C40 | C42 | sing | 1.53Å | 1.53Å | |
| C40 | C43 | sing | 1.53Å | 1.53Å | |
| C42 | H42 | sing | 1.09Å | 1.10Å | |
| C42 | H42A | sing | 1.09Å | 1.10Å | |
| C42 | H42B | sing | 1.09Å | 1.10Å | |
| C43 | H43 | sing | 1.09Å | 1.10Å | |
| C43 | H43A | sing | 1.09Å | 1.10Å | |
| C43 | H43B | sing | 1.09Å | 1.10Å | |
| N38 | C37 | doub | 1.30Å | 1.33Å | Aromatic |
| N36 | C37 | sing | 1.34Å | 1.34Å | Aromatic |
| C1 | N36 | doub | 1.31Å | 1.35Å | Aromatic |
| O39 | N38 | sing | 1.21Å | 1.41Å | Aromatic |
| O39 | C1 | sing | 1.34Å | 1.35Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.53Å | |
| C2 | C3 | sing | 1.53Å | 1.51Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C3 | N4 | sing | 1.46Å | 1.47Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| N4 | C33 | sing | 1.35Å | 1.33Å | |
| N4 | HN4 | sing | 0.97Å | 1.00Å | |
| O34 | C33 | doub | 1.22Å | 1.23Å | |
| C33 | C31 | sing | 1.48Å | 1.53Å | |
| C31 | N30 | doub | 1.31Å | 1.33Å | Aromatic |
| C31 | C32 | sing | 1.42Å | 1.34Å | Aromatic |
| C32 | H32 | sing | 1.08Å | 1.08Å | |
| C35 | H35 | sing | 1.09Å | 1.10Å | |
| C35 | H35A | sing | 1.09Å | 1.10Å | |
| C35 | H35B | sing | 1.09Å | 1.10Å | |
| N30 | O29 | sing | 1.21Å | 1.42Å | Aromatic |
| N8 | HN8 | sing | 0.97Å | 1.00Å | |
| C9 | C12 | sing | 1.53Å | 1.51Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| N11 | HN11 | sing | 0.97Å | 1.00Å | |
| C19 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N8 | C5 | O6 | 124.1° | 120.0° |
| N8 | C5 | C3 | 114.7° | 120.0° |
| C5 | N8 | C7 | 123.1° | 120.0° |
| C5 | N8 | HN8 | 118.4° | 120.0° |
| O6 | C5 | C3 | 121.2° | 120.0° |
| C5 | C3 | C2 | 111.1° | 109.5° |
| C5 | C3 | N4 | 113.0° | 109.5° |
| C5 | C3 | H3 | 105.1° | 109.5° |
| C10 | C7 | C9 | 107.3° | 109.5° |
| C10 | C7 | N8 | 109.3° | 109.4° |
| C10 | C7 | H7 | 111.2° | 109.5° |
| C7 | C10 | N11 | 115.3° | 120.0° |
| C7 | C10 | O14 | 121.0° | 120.0° |
| C9 | C7 | N8 | 110.1° | 109.5° |
| C9 | C7 | H7 | 110.5° | 109.5° |
| C7 | C9 | C12 | 111.8° | 109.5° |
| C7 | C9 | H9 | 108.7° | 109.5° |
| C7 | C9 | H9A | 108.7° | 109.5° |
| N8 | C7 | H7 | 108.5° | 109.5° |
| C7 | N8 | HN8 | 118.5° | 120.0° |
| N11 | C10 | O14 | 123.7° | 120.0° |
| C10 | N11 | C15 | 121.3° | 120.0° |
| C10 | N11 | HN11 | 119.3° | 120.0° |
| C23 | C13 | C12 | 120.3° | 120.0° |
| C23 | C13 | C27 | 120.1° | 120.0° |
| C13 | C23 | C24 | 120.5° | 120.0° |
| C13 | C23 | H23 | 119.7° | 120.0° |
| C12 | C13 | C27 | 119.7° | 120.0° |
| C13 | C12 | C9 | 110.6° | 109.5° |
| C13 | C12 | H12 | 109.1° | 109.5° |
| C13 | C12 | H12A | 109.1° | 109.5° |
| C13 | C27 | C26 | 119.6° | 120.0° |
| C13 | C27 | H27 | 120.2° | 120.0° |
| C16 | C15 | N11 | 111.0° | 109.5° |
| C16 | C15 | H15 | 109.0° | 109.5° |
| C16 | C15 | H15A | 109.0° | 109.5° |
| C15 | C16 | C17 | 121.0° | 120.0° |
| C15 | C16 | C21 | 118.8° | 120.0° |
| N11 | C15 | H15 | 108.9° | 109.5° |
| N11 | C15 | H15A | 109.0° | 109.5° |
| C15 | N11 | HN11 | 119.3° | 120.0° |
| H15 | C15 | H15A | 110.0° | 109.5° |
| C16 | C17 | C18 | 119.2° | 120.0° |
| C16 | C17 | H17 | 120.4° | 120.0° |
| C17 | C16 | C21 | 120.2° | 120.0° |
| C18 | C17 | H17 | 120.4° | 120.0° |
| C17 | C18 | C19 | 120.4° | 120.0° |
| C17 | C18 | H18 | 119.8° | 120.0° |
| C21 | C20 | C19 | 119.5° | 120.0° |
| C21 | C20 | H20 | 120.3° | 120.0° |
| C20 | C21 | C16 | 120.4° | 120.0° |
| C20 | C21 | H21 | 119.8° | 120.0° |
| C19 | C20 | H20 | 120.2° | 120.0° |
| C20 | C19 | C22 | 118.9° | 120.0° |
| C20 | C19 | C18 | 120.4° | 120.0° |
| C16 | C21 | H21 | 119.8° | 120.0° |
| C19 | C22 | H22 | 109.5° | 109.5° |
| C19 | C22 | H22A | 109.5° | 109.5° |
| C19 | C22 | H22B | 109.5° | 109.4° |
| C22 | C19 | C18 | 120.7° | 119.9° |
| H22 | C22 | H22A | 109.5° | 109.4° |
| H22 | C22 | H22B | 109.5° | 109.5° |
| H22A | C22 | H22B | 109.5° | 109.5° |
| C23 | C24 | C25 | 119.5° | 120.0° |
| C23 | C24 | H24 | 120.3° | 119.9° |
| C24 | C23 | H23 | 119.7° | 120.0° |
| C25 | C24 | H24 | 120.2° | 120.0° |
| C24 | C25 | C26 | 120.1° | 120.0° |
| C24 | C25 | H25 | 119.9° | 120.0° |
| C25 | C26 | C27 | 120.2° | 120.0° |
| C25 | C26 | H26 | 119.9° | 120.0° |
| C26 | C25 | H25 | 120.0° | 120.0° |
| C27 | C26 | H26 | 119.9° | 120.0° |
| C26 | C27 | H27 | 120.2° | 119.9° |
| C32 | C28 | O29 | 109.9° | 106.7° |
| C32 | C28 | C35 | 125.5° | 126.6° |
| C28 | C32 | C31 | 107.1° | 103.9° |
| C28 | C32 | H32 | 126.5° | 128.0° |
| O29 | C28 | C35 | 124.6° | 126.7° |
| C28 | O29 | N30 | 105.5° | 111.8° |
| C28 | C35 | H35 | 109.5° | 109.4° |
| C28 | C35 | H35A | 109.5° | 109.5° |
| C28 | C35 | H35B | 109.5° | 109.5° |
| C40 | C41 | H41 | 109.5° | 109.5° |
| C40 | C41 | H41A | 109.4° | 109.5° |
| C40 | C41 | H41B | 109.5° | 109.5° |
| C41 | C40 | C37 | 109.3° | 109.4° |
| C41 | C40 | C42 | 108.8° | 109.5° |
| C41 | C40 | C43 | 111.5° | 109.4° |
| H41 | C41 | H41A | 109.5° | 109.4° |
| H41 | C41 | H41B | 109.4° | 109.5° |
| H41A | C41 | H41B | 109.5° | 109.4° |
| C37 | C40 | C42 | 108.5° | 109.5° |
| C37 | C40 | C43 | 109.6° | 109.5° |
| C40 | C37 | N38 | 123.1° | 126.3° |
| C40 | C37 | N36 | 127.1° | 126.3° |
| C42 | C40 | C43 | 109.0° | 109.5° |
| C40 | C42 | H42 | 109.5° | 109.5° |
| C40 | C42 | H42A | 109.5° | 109.4° |
| C40 | C42 | H42B | 109.5° | 109.5° |
| C40 | C43 | H43 | 109.5° | 109.5° |
| C40 | C43 | H43A | 109.5° | 109.4° |
| C40 | C43 | H43B | 109.5° | 109.5° |
| H42 | C42 | H42A | 109.4° | 109.5° |
| H42 | C42 | H42B | 109.5° | 109.5° |
| H42A | C42 | H42B | 109.5° | 109.4° |
| H43 | C43 | H43A | 109.4° | 109.4° |
| H43 | C43 | H43B | 109.5° | 109.5° |
| H43A | C43 | H43B | 109.5° | 109.5° |
| N38 | C37 | N36 | 109.8° | 107.4° |
| C37 | N38 | O39 | 107.1° | 110.3° |
| C37 | N36 | C1 | 108.1° | 105.6° |
| N36 | C1 | O39 | 109.1° | 106.9° |
| N36 | C1 | C2 | 130.5° | 126.6° |
| N38 | O39 | C1 | 106.0° | 109.8° |
| O39 | C1 | C2 | 120.4° | 126.6° |
| C1 | C2 | C3 | 107.8° | 109.5° |
| C1 | C2 | H2 | 110.0° | 109.4° |
| C1 | C2 | H2A | 110.0° | 109.5° |
| C3 | C2 | H2 | 110.0° | 109.5° |
| C3 | C2 | H2A | 110.0° | 109.5° |
| C2 | C3 | N4 | 107.0° | 109.5° |
| C2 | C3 | H3 | 111.3° | 109.4° |
| H2 | C2 | H2A | 108.9° | 109.5° |
| N4 | C3 | H3 | 109.3° | 109.5° |
| C3 | N4 | C33 | 123.3° | 120.0° |
| C3 | N4 | HN4 | 118.3° | 120.0° |
| C33 | N4 | HN4 | 118.4° | 120.0° |
| N4 | C33 | O34 | 124.5° | 120.0° |
| N4 | C33 | C31 | 115.2° | 120.0° |
| O34 | C33 | C31 | 120.4° | 120.0° |
| C33 | C31 | N30 | 123.9° | 127.0° |
| C33 | C31 | C32 | 124.8° | 126.9° |
| N30 | C31 | C32 | 111.2° | 106.1° |
| C31 | N30 | O29 | 106.2° | 111.5° |
| C31 | C32 | H32 | 126.4° | 128.0° |
| H35 | C35 | H35A | 109.5° | 109.5° |
| H35 | C35 | H35B | 109.5° | 109.4° |
| H35A | C35 | H35B | 109.5° | 109.5° |
| C12 | C9 | H9 | 108.7° | 109.4° |
| C12 | C9 | H9A | 108.7° | 109.5° |
| C9 | C12 | H12 | 109.1° | 109.5° |
| C9 | C12 | H12A | 109.1° | 109.4° |
| H9 | C9 | H9A | 110.2° | 109.5° |
| H12 | C12 | H12A | 109.8° | 109.5° |
| C19 | C18 | H18 | 119.8° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N8 | C5 | O6 | C3 | 178.7° | 179.7° |
| C5 | N8 | C7 | C10 | 111.6° | 155.0° |
| C5 | N8 | C7 | C9 | 130.7° | 85.0° |
| C5 | N8 | C7 | HN8 | 180.0° | 180.0° |
| C5 | N8 | C7 | H7 | 9.8° | 35.0° |
| N8 | C5 | C3 | C2 | 88.1° | 60.3° |
| N8 | C5 | C3 | N4 | 151.5° | 179.7° |
| N8 | C5 | C3 | H3 | 32.4° | 59.7° |
| O6 | C5 | N8 | C7 | 0.2° | 0.3° |
| O6 | C5 | C3 | C2 | 93.1° | 120.0° |
| O6 | C5 | C3 | N4 | 27.3° | 0.0° |
| O6 | C5 | C3 | H3 | 146.4° | 120.0° |
| O6 | C5 | N8 | HN8 | 179.8° | 179.7° |
| C3 | C5 | N8 | C7 | 179.0° | 180.0° |
| C5 | C3 | C2 | C1 | 167.0° | 175.0° |
| C5 | C3 | C2 | N4 | 123.9° | 120.0° |
| C5 | C3 | C2 | H3 | 116.7° | 120.0° |
| C5 | C3 | C2 | H2 | 47.0° | 55.0° |
| C5 | C3 | C2 | H2A | 73.0° | 65.0° |
| C5 | C3 | N4 | H3 | 116.6° | 120.0° |
| C5 | C3 | N4 | C33 | 82.6° | 155.0° |
| C5 | C3 | N4 | HN4 | 97.5° | 25.0° |
| C3 | C5 | N8 | HN8 | 1.0° | 0.0° |
| C10 | C7 | C9 | N8 | 118.9° | 120.0° |
| C10 | C7 | C9 | H7 | 121.3° | 120.0° |
| C10 | C7 | N8 | H7 | 121.4° | 120.0° |
| C7 | C10 | N11 | O14 | 178.2° | 180.0° |
| C7 | C10 | N11 | C15 | 178.9° | 180.0° |
| C10 | C7 | N8 | HN8 | 68.4° | 25.0° |
| C10 | C7 | C9 | C12 | 171.9° | 175.1° |
| C10 | C7 | C9 | H9 | 51.9° | 65.0° |
| C10 | C7 | C9 | H9A | 68.1° | 55.0° |
| C7 | C10 | N11 | HN11 | 1.0° | 0.0° |
| C9 | C7 | N8 | H7 | 121.0° | 120.0° |
| C9 | C7 | C10 | N11 | 91.1° | 60.0° |
| C9 | C7 | C10 | O14 | 87.1° | 120.0° |
| C7 | C9 | C12 | C13 | 74.0° | 180.0° |
| C9 | C7 | N8 | HN8 | 49.3° | 95.0° |
| C7 | C9 | C12 | H9 | 120.0° | 120.0° |
| C7 | C9 | C12 | H9A | 120.0° | 120.1° |
| C7 | C9 | H9 | H9A | 119.0° | 120.0° |
| C7 | C9 | C12 | H12 | 166.0° | 59.9° |
| C7 | C9 | C12 | H12A | 46.0° | 60.0° |
| N8 | C7 | C10 | N11 | 149.5° | 180.0° |
| N8 | C7 | C10 | O14 | 32.3° | 0.0° |
| N8 | C7 | C9 | C12 | 53.0° | 65.0° |
| N8 | C7 | C9 | H9 | 67.1° | 55.0° |
| N8 | C7 | C9 | H9A | 173.0° | 175.0° |
| H7 | C7 | C10 | N11 | 29.8° | 60.0° |
| H7 | C7 | C10 | O14 | 152.0° | 120.0° |
| H7 | C7 | N8 | HN8 | 170.2° | 145.0° |
| H7 | C7 | C9 | C12 | 66.8° | 55.0° |
| H7 | C7 | C9 | H9 | 173.2° | 175.0° |
| H7 | C7 | C9 | H9A | 53.2° | 65.0° |
| C10 | N11 | C15 | C16 | 93.1° | 180.0° |
| C10 | N11 | C15 | HN11 | 180.0° | 180.0° |
| C10 | N11 | C15 | H15 | 26.9° | 60.0° |
| C10 | N11 | C15 | H15A | 146.9° | 60.0° |
| O14 | C10 | N11 | C15 | 0.7° | 0.0° |
| O14 | C10 | N11 | HN11 | 179.2° | 180.0° |
| C23 | C13 | C12 | C27 | 179.9° | 179.8° |
| C13 | C23 | C24 | H23 | 180.0° | 180.0° |
| C13 | C23 | C24 | C25 | 0.6° | 0.0° |
| C13 | C23 | C24 | H24 | 179.4° | 179.7° |
| C23 | C13 | C27 | C26 | 0.2° | 0.2° |
| C23 | C13 | C12 | C9 | 55.5° | 89.8° |
| C23 | C13 | C12 | H12 | 64.6° | 30.2° |
| C23 | C13 | C12 | H12A | 175.5° | 150.2° |
| C23 | C13 | C27 | H27 | 179.8° | 179.7° |
| C12 | C13 | C23 | C24 | 179.5° | 179.7° |
| C12 | C13 | C27 | C26 | 180.0° | 180.0° |
| C13 | C12 | C9 | H12 | 120.0° | 120.1° |
| C13 | C12 | C9 | H12A | 120.0° | 120.0° |
| C13 | C12 | C9 | H9 | 166.1° | 60.0° |
| C13 | C12 | C9 | H9A | 46.0° | 59.9° |
| C13 | C12 | H12 | H12A | 119.5° | 120.0° |
| C12 | C13 | C23 | H23 | 0.5° | 0.2° |
| C12 | C13 | C27 | H27 | 0.0° | 0.0° |
| C27 | C13 | C23 | C24 | 0.6° | 0.0° |
| C13 | C27 | C26 | C25 | 0.3° | 0.5° |
| C13 | C27 | C26 | H27 | 180.0° | 180.0° |
| C13 | C27 | C26 | H26 | 179.7° | 180.0° |
| C27 | C13 | C12 | C9 | 124.4° | 90.0° |
| C27 | C13 | C12 | H12 | 115.6° | 150.0° |
| C27 | C13 | C12 | H12A | 4.4° | 30.0° |
| C27 | C13 | C23 | H23 | 179.4° | 180.0° |
| C16 | C15 | N11 | H15 | 120.0° | 120.0° |
| C16 | C15 | N11 | H15A | 120.0° | 120.0° |
| C16 | C15 | H15 | H15A | 119.4° | 120.0° |
| C15 | C16 | C17 | C21 | 179.1° | 180.0° |
| C15 | C16 | C17 | C18 | 179.7° | 180.0° |
| C15 | C16 | C17 | H17 | 0.3° | 0.3° |
| C15 | C16 | C21 | C20 | 179.7° | 179.4° |
| C15 | C16 | C21 | H21 | 0.3° | 0.3° |
| C16 | C15 | N11 | HN11 | 87.0° | 0.0° |
| N11 | C15 | H15 | H15A | 119.4° | 120.0° |
| N11 | C15 | C16 | C17 | 77.8° | 90.0° |
| N11 | C15 | C16 | C21 | 103.1° | 90.0° |
| H15 | C15 | C16 | C17 | 42.2° | 150.0° |
| H15 | C15 | C16 | C21 | 136.9° | 30.0° |
| H15 | C15 | N11 | HN11 | 153.0° | 120.0° |
| H15A | C15 | C16 | C17 | 162.2° | 30.0° |
| H15A | C15 | C16 | C21 | 16.9° | 150.0° |
| H15A | C15 | N11 | HN11 | 33.0° | 120.0° |
| C16 | C17 | C18 | H17 | 180.0° | 179.7° |
| C17 | C16 | C21 | C20 | 0.6° | 0.6° |
| C17 | C16 | C21 | H21 | 179.4° | 179.7° |
| C16 | C17 | C18 | C19 | 0.6° | 0.3° |
| C16 | C17 | C18 | H18 | 179.5° | 179.8° |
| C17 | C18 | C19 | C20 | 0.5° | 0.0° |
| C18 | C17 | C16 | C21 | 0.6° | 0.0° |
| C17 | C18 | C19 | C22 | 179.9° | 179.4° |
| C17 | C18 | C19 | H18 | 180.0° | 179.9° |
| H17 | C17 | C16 | C21 | 179.4° | 179.8° |
| H17 | C17 | C18 | C19 | 179.4° | 180.0° |
| H17 | C17 | C18 | H18 | 0.5° | 0.0° |
| C21 | C20 | C19 | H20 | 180.0° | 180.0° |
| C20 | C21 | C16 | H21 | 180.0° | 179.1° |
| C21 | C20 | C19 | C22 | 179.9° | 180.0° |
| C21 | C20 | C19 | C18 | 0.4° | 0.6° |
| C19 | C20 | C21 | C16 | 0.5° | 0.9° |
| C19 | C20 | C21 | H21 | 179.5° | 180.0° |
| C20 | C19 | C22 | C18 | 179.7° | 179.4° |
| C20 | C19 | C22 | H22 | 90.1° | 90.0° |
| C20 | C19 | C22 | H22A | 149.8° | 150.0° |
| C20 | C19 | C22 | H22B | 29.9° | 30.0° |
| C20 | C19 | C18 | H18 | 179.6° | 179.9° |
| H20 | C20 | C21 | C16 | 179.5° | 179.1° |
| H20 | C20 | C21 | H21 | 0.5° | 0.0° |
| H20 | C20 | C19 | C22 | 0.1° | 0.0° |
| H20 | C20 | C19 | C18 | 179.6° | 179.4° |
| C19 | C22 | H22 | H22A | 120.0° | 120.0° |
| C19 | C22 | H22 | H22B | 120.0° | 119.9° |
| C19 | C22 | H22A | H22B | 120.0° | 120.0° |
| C22 | C19 | C18 | H18 | 0.1° | 0.5° |
| H22 | C22 | H22A | H22B | 120.0° | 120.0° |
| H22 | C22 | C19 | C18 | 90.2° | 90.6° |
| H22A | C22 | C19 | C18 | 29.8° | 29.4° |
| H22B | C22 | C19 | C18 | 149.8° | 149.4° |
| C23 | C24 | C25 | H24 | 180.0° | 179.7° |
| C23 | C24 | C25 | C26 | 0.1° | 0.2° |
| C23 | C24 | C25 | H25 | 179.9° | 179.7° |
| C24 | C25 | C26 | H25 | 180.0° | 179.9° |
| C24 | C25 | C26 | C27 | 0.3° | 0.5° |
| C24 | C25 | C26 | H26 | 179.7° | 180.0° |
| C25 | C24 | C23 | H23 | 179.4° | 180.0° |
| H24 | C24 | C25 | C26 | 179.9° | 179.9° |
| H24 | C24 | C23 | H23 | 0.6° | 0.3° |
| H24 | C24 | C25 | H25 | 0.1° | 0.0° |
| C25 | C26 | C27 | H26 | 180.0° | 179.5° |
| C25 | C26 | C27 | H27 | 179.7° | 179.5° |
| C27 | C26 | C25 | H25 | 179.7° | 179.4° |
| H26 | C26 | C25 | H25 | 0.3° | 0.1° |
| H26 | C26 | C27 | H27 | 0.3° | 0.0° |
| C32 | C28 | O29 | C35 | 179.9° | 179.7° |
| C28 | C32 | C31 | C33 | 179.4° | 179.9° |
| C28 | C32 | C31 | N30 | 0.6° | 0.2° |
| C28 | C32 | C31 | H32 | 180.0° | 180.0° |
| C32 | C28 | C35 | H35 | 179.8° | 90.0° |
| C32 | C28 | C35 | H35A | 59.8° | 150.0° |
| C32 | C28 | C35 | H35B | 60.2° | 29.9° |
| C32 | C28 | O29 | N30 | 0.2° | 0.3° |
| C28 | O29 | N30 | C31 | 0.1° | 0.2° |
| O29 | C28 | C32 | C31 | 0.5° | 0.3° |
| O29 | C28 | C32 | H32 | 179.5° | 179.7° |
| O29 | C28 | C35 | H35 | 0.0° | 89.7° |
| O29 | C28 | C35 | H35A | 120.0° | 30.3° |
| O29 | C28 | C35 | H35B | 120.0° | 150.4° |
| C35 | C28 | C32 | C31 | 179.7° | 180.0° |
| C35 | C28 | C32 | H32 | 0.4° | 0.0° |
| C28 | C35 | H35 | H35A | 120.0° | 120.0° |
| C28 | C35 | H35 | H35B | 120.0° | 119.9° |
| C28 | C35 | H35A | H35B | 120.0° | 120.0° |
| C35 | C28 | O29 | N30 | 179.9° | 180.0° |
| C40 | C41 | H41 | H41A | 120.0° | 120.0° |
| C40 | C41 | H41 | H41B | 120.0° | 120.0° |
| C40 | C41 | H41A | H41B | 120.0° | 120.0° |
| C41 | C40 | C37 | C42 | 118.5° | 120.0° |
| C41 | C40 | C37 | C43 | 122.5° | 120.0° |
| C41 | C40 | C42 | C43 | 121.8° | 120.0° |
| C41 | C40 | C42 | H42 | 180.0° | 60.0° |
| C41 | C40 | C42 | H42A | 60.0° | 180.0° |
| C41 | C40 | C42 | H42B | 60.0° | 60.0° |
| C41 | C40 | C43 | H43 | 180.0° | 60.0° |
| C41 | C40 | C43 | H43A | 60.0° | 180.0° |
| C41 | C40 | C43 | H43B | 60.0° | 60.0° |
| C41 | C40 | C37 | N38 | 94.0° | 120.3° |
| C41 | C40 | C37 | N36 | 86.7° | 60.0° |
| H41 | C41 | H41A | H41B | 120.0° | 120.0° |
| H41 | C41 | C40 | C37 | 180.0° | 60.0° |
| H41 | C41 | C40 | C42 | 61.7° | 60.0° |
| H41 | C41 | C40 | C43 | 58.6° | 180.0° |
| H41A | C41 | C40 | C37 | 60.0° | 60.0° |
| H41A | C41 | C40 | C42 | 178.3° | 180.0° |
| H41A | C41 | C40 | C43 | 61.4° | 60.0° |
| H41B | C41 | C40 | C37 | 60.0° | 180.0° |
| H41B | C41 | C40 | C42 | 58.3° | 60.0° |
| H41B | C41 | C40 | C43 | 178.6° | 60.0° |
| C37 | C40 | C42 | C43 | 119.3° | 120.1° |
| C37 | C40 | C42 | H42 | 61.2° | 180.0° |
| C37 | C40 | C42 | H42A | 178.9° | 60.0° |
| C37 | C40 | C42 | H42B | 58.9° | 59.9° |
| C37 | C40 | C43 | H43 | 58.8° | 59.9° |
| C37 | C40 | C43 | H43A | 61.2° | 60.0° |
| C37 | C40 | C43 | H43B | 178.8° | 180.0° |
| C40 | C37 | N38 | N36 | 179.5° | 179.7° |
| C40 | C37 | N36 | C1 | 179.7° | 179.9° |
| C40 | C37 | N38 | O39 | 179.5° | 179.9° |
| C40 | C42 | H42 | H42A | 120.0° | 120.0° |
| C40 | C42 | H42 | H42B | 120.0° | 120.1° |
| C40 | C42 | H42A | H42B | 120.0° | 120.0° |
| C42 | C40 | C43 | H43 | 59.8° | 180.0° |
| C42 | C40 | C43 | H43A | 179.8° | 60.0° |
| C42 | C40 | C43 | H43B | 60.2° | 59.9° |
| C42 | C40 | C37 | N38 | 24.6° | 119.7° |
| C42 | C40 | C37 | N36 | 154.8° | 60.0° |
| C43 | C40 | C42 | H42 | 58.2° | 60.0° |
| C43 | C40 | C42 | H42A | 61.8° | 60.0° |
| C43 | C40 | C42 | H42B | 178.2° | 180.0° |
| C40 | C43 | H43 | H43A | 120.0° | 120.0° |
| C40 | C43 | H43 | H43B | 120.0° | 120.0° |
| C40 | C43 | H43A | H43B | 120.0° | 120.0° |
| C43 | C40 | C37 | N38 | 143.5° | 0.4° |
| C43 | C40 | C37 | N36 | 35.9° | 180.0° |
| H42 | C42 | H42A | H42B | 120.0° | 120.0° |
| H43 | C43 | H43A | H43B | 120.0° | 120.0° |
| N38 | C37 | N36 | C1 | 0.3° | 0.2° |
| C37 | N38 | O39 | C1 | 0.2° | 0.1° |
| N36 | C37 | N38 | O39 | 0.0° | 0.2° |
| C37 | N36 | C1 | O39 | 0.4° | 0.2° |
| C37 | N36 | C1 | C2 | 179.6° | 179.8° |
| N36 | C1 | O39 | N38 | 0.4° | 0.0° |
| N36 | C1 | O39 | C2 | 179.3° | 180.0° |
| N36 | C1 | C2 | C3 | 49.5° | 90.0° |
| N36 | C1 | C2 | H2 | 169.5° | 150.0° |
| N36 | C1 | C2 | H2A | 70.5° | 30.0° |
| N38 | O39 | C1 | C2 | 179.7° | 180.0° |
| O39 | C1 | C2 | C3 | 129.6° | 90.0° |
| O39 | C1 | C2 | H2 | 9.6° | 30.0° |
| O39 | C1 | C2 | H2A | 110.4° | 150.0° |
| C1 | C2 | C3 | H2 | 120.0° | 120.0° |
| C1 | C2 | C3 | H2A | 120.0° | 120.0° |
| C1 | C2 | H2 | H2A | 120.7° | 120.0° |
| C1 | C2 | C3 | N4 | 69.2° | 65.0° |
| C1 | C2 | C3 | H3 | 50.2° | 55.0° |
| C3 | C2 | H2 | H2A | 120.7° | 120.0° |
| C2 | C3 | N4 | H3 | 120.7° | 120.0° |
| C2 | C3 | N4 | C33 | 154.8° | 85.0° |
| C2 | C3 | N4 | HN4 | 25.2° | 95.0° |
| H2 | C2 | C3 | N4 | 170.8° | 175.0° |
| H2 | C2 | C3 | H3 | 69.8° | 65.0° |
| H2A | C2 | C3 | N4 | 50.8° | 55.0° |
| H2A | C2 | C3 | H3 | 170.2° | 175.0° |
| C3 | N4 | C33 | HN4 | 180.0° | 180.0° |
| C3 | N4 | C33 | O34 | 2.6° | 0.1° |
| C3 | N4 | C33 | C31 | 177.0° | 180.0° |
| H3 | C3 | N4 | C33 | 34.1° | 35.0° |
| H3 | C3 | N4 | HN4 | 145.9° | 145.0° |
| N4 | C33 | O34 | C31 | 179.5° | 179.9° |
| N4 | C33 | C31 | N30 | 3.5° | 0.0° |
| N4 | C33 | C31 | C32 | 175.1° | 179.9° |
| HN4 | N4 | C33 | O34 | 177.5° | 180.0° |
| HN4 | N4 | C33 | C31 | 3.0° | 0.1° |
| O34 | C33 | C31 | N30 | 177.0° | 180.0° |
| O34 | C33 | C31 | C32 | 4.4° | 0.0° |
| C33 | C31 | N30 | C32 | 178.8° | 180.0° |
| C33 | C31 | C32 | H32 | 0.6° | 0.1° |
| C33 | C31 | N30 | O29 | 179.2° | 180.0° |
| N30 | C31 | C32 | H32 | 179.4° | 179.8° |
| C32 | C31 | N30 | O29 | 0.4° | 0.0° |
| H35 | C35 | H35A | H35B | 120.0° | 120.0° |
| C12 | C9 | H9 | H9A | 119.1° | 120.0° |
| C9 | C12 | H12 | H12A | 119.6° | 119.9° |
| H9 | C9 | C12 | H12 | 46.0° | 60.0° |
| H9 | C9 | C12 | H12A | 74.0° | 180.0° |
| H9A | C9 | C12 | H12 | 74.0° | 180.0° |
| H9A | C9 | C12 | H12A | 166.0° | 60.0° |
