3II
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.40Å | 1.46Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | C3 | sing | 1.47Å | 1.55Å | |
| C2 | C4 | doub | 1.40Å | 1.47Å | Aromatic |
| C3 | O7 | doub | 1.22Å | 1.24Å | |
| C4 | O17 | sing | 1.36Å | 1.39Å | |
| O5 | C16 | sing | 1.36Å | 1.34Å | |
| O5 | C6 | sing | 1.43Å | 1.61Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| C6 | H6B | sing | 1.09Å | 1.10Å | |
| N8 | C3 | sing | 1.35Å | 1.39Å | |
| N8 | C11 | sing | 1.47Å | 1.50Å | |
| C9 | C12 | sing | 1.52Å | 1.58Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C10 | N8 | sing | 1.47Å | 1.50Å | |
| C10 | C9 | sing | 1.53Å | 1.57Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C11 | C13 | sing | 1.53Å | 1.56Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C12 | N20 | sing | 1.48Å | 1.57Å | |
| C12 | C13 | sing | 1.53Å | 1.59Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C14 | C12 | sing | 1.51Å | 1.55Å | |
| C15 | C4 | sing | 1.39Å | 1.45Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | C15 | doub | 1.39Å | 1.45Å | Aromatic |
| O17 | C18 | sing | 1.43Å | 1.46Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C18 | H18B | sing | 1.09Å | 1.10Å | |
| C19 | C1 | doub | 1.38Å | 1.43Å | Aromatic |
| C19 | C16 | sing | 1.39Å | 1.45Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| N20 | C24 | sing | 1.40Å | 1.49Å | |
| N21 | C14 | sing | 1.35Å | 1.40Å | |
| N21 | C23 | sing | 1.47Å | 1.47Å | |
| O22 | C14 | doub | 1.21Å | 1.23Å | |
| C23 | N20 | sing | 1.48Å | 1.50Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H23A | sing | 1.09Å | 1.10Å | |
| C24 | C26 | doub | 1.39Å | 1.48Å | Aromatic |
| C24 | C27 | sing | 1.39Å | 1.48Å | Aromatic |
| C25 | N21 | sing | 1.47Å | 1.49Å | |
| C25 | C29 | sing | 1.51Å | 1.36Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C25 | H25A | sing | 1.09Å | 1.10Å | |
| C26 | C31 | sing | 1.38Å | 1.45Å | Aromatic |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C27 | C28 | doub | 1.38Å | 1.44Å | Aromatic |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C28 | C30 | sing | 1.38Å | 1.43Å | Aromatic |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| C29 | O32 | doub | 1.21Å | 1.22Å | |
| C30 | H30 | sing | 1.08Å | 1.08Å | |
| C31 | C30 | doub | 1.38Å | 1.44Å | Aromatic |
| C31 | H31 | sing | 1.08Å | 1.08Å | |
| N33 | C29 | sing | 1.35Å | 1.30Å | |
| N33 | C34 | sing | 1.46Å | 1.38Å | |
| N33 | HN33 | sing | 0.97Å | 1.00Å | |
| C34 | H34 | sing | 1.09Å | 1.10Å | |
| C34 | H34A | sing | 1.09Å | 1.10Å | |
| C35 | C34 | sing | 1.53Å | 1.55Å | |
| C35 | H35 | sing | 1.09Å | 1.10Å | |
| C35 | H35A | sing | 1.09Å | 1.10Å | |
| C36 | C35 | sing | 1.51Å | 1.56Å | |
| C36 | C37 | sing | 1.38Å | 1.47Å | Aromatic |
| C37 | H37 | sing | 1.08Å | 1.08Å | |
| C38 | C37 | doub | 1.38Å | 1.45Å | Aromatic |
| C38 | H38 | sing | 1.08Å | 1.08Å | |
| C39 | C38 | sing | 1.38Å | 1.45Å | Aromatic |
| CL40 | C39 | sing | 1.74Å | 1.72Å | |
| C41 | C39 | doub | 1.38Å | 1.45Å | Aromatic |
| C41 | C42 | sing | 1.38Å | 1.46Å | Aromatic |
| C41 | H41 | sing | 1.08Å | 1.08Å | |
| C42 | C36 | doub | 1.38Å | 1.49Å | Aromatic |
| CL43 | C42 | sing | 1.74Å | 1.74Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | H1 | 120.1° | 120.0° |
| C1 | C2 | C3 | 117.5° | 120.1° |
| C1 | C2 | C4 | 122.2° | 119.8° |
| C2 | C1 | C19 | 119.9° | 120.0° |
| H1 | C1 | C19 | 120.1° | 120.0° |
| C3 | C2 | C4 | 120.3° | 120.1° |
| C2 | C3 | O7 | 117.1° | 120.0° |
| C2 | C3 | N8 | 121.2° | 120.0° |
| C2 | C4 | O17 | 121.4° | 120.2° |
| C2 | C4 | C15 | 114.8° | 119.7° |
| O7 | C3 | N8 | 121.7° | 120.0° |
| O17 | C4 | C15 | 123.8° | 120.1° |
| C4 | O17 | C18 | 120.8° | 117.0° |
| C16 | O5 | C6 | 117.7° | 117.0° |
| O5 | C16 | C15 | 117.9° | 119.9° |
| O5 | C16 | C19 | 124.5° | 119.9° |
| O5 | C6 | H6 | 109.5° | 109.5° |
| O5 | C6 | H6A | 109.5° | 109.4° |
| O5 | C6 | H6B | 109.4° | 109.5° |
| H6 | C6 | H6A | 109.5° | 109.5° |
| H6 | C6 | H6B | 109.5° | 109.5° |
| H6A | C6 | H6B | 109.5° | 109.4° |
| C3 | N8 | C11 | 120.3° | 120.6° |
| C3 | N8 | C10 | 125.7° | 120.6° |
| C11 | N8 | C10 | 114.0° | 118.8° |
| N8 | C11 | C13 | 108.9° | 108.7° |
| N8 | C11 | H11 | 109.7° | 109.6° |
| N8 | C11 | H11A | 109.7° | 109.6° |
| C12 | C9 | H9 | 108.4° | 109.5° |
| C12 | C9 | H9A | 108.4° | 109.4° |
| C12 | C9 | C10 | 112.8° | 109.4° |
| C9 | C12 | N20 | 111.0° | 110.0° |
| C9 | C12 | C13 | 112.6° | 110.6° |
| C9 | C12 | C14 | 109.4° | 110.4° |
| H9 | C9 | H9A | 110.5° | 109.5° |
| H9 | C9 | C10 | 108.4° | 109.3° |
| H9A | C9 | C10 | 108.4° | 109.7° |
| N8 | C10 | C9 | 107.3° | 108.7° |
| N8 | C10 | H10 | 110.2° | 109.6° |
| N8 | C10 | H10A | 110.2° | 109.6° |
| C9 | C10 | H10 | 110.2° | 109.6° |
| C9 | C10 | H10A | 110.2° | 109.6° |
| H10 | C10 | H10A | 108.8° | 109.7° |
| C13 | C11 | H11 | 109.7° | 109.6° |
| C13 | C11 | H11A | 109.7° | 109.6° |
| C11 | C13 | C12 | 112.4° | 109.4° |
| C11 | C13 | H13 | 108.5° | 109.4° |
| C11 | C13 | H13A | 108.5° | 109.5° |
| H11 | C11 | H11A | 109.3° | 109.8° |
| N20 | C12 | C13 | 109.1° | 110.1° |
| N20 | C12 | C14 | 101.5° | 105.2° |
| C12 | N20 | C24 | 125.8° | 111.0° |
| C12 | N20 | C23 | 110.0° | 103.1° |
| C12 | C13 | H13 | 108.5° | 109.5° |
| C12 | C13 | H13A | 108.5° | 109.5° |
| C13 | C12 | C14 | 112.7° | 110.5° |
| H13 | C13 | H13A | 110.4° | 109.5° |
| C12 | C14 | N21 | 108.8° | 108.4° |
| C12 | C14 | O22 | 127.2° | 125.8° |
| C4 | C15 | H15 | 117.6° | 120.0° |
| C4 | C15 | C16 | 124.8° | 120.1° |
| H15 | C15 | C16 | 117.6° | 120.0° |
| C15 | C16 | C19 | 117.5° | 120.3° |
| O17 | C18 | H18 | 109.5° | 109.5° |
| O17 | C18 | H18A | 109.5° | 109.5° |
| O17 | C18 | H18B | 109.5° | 109.5° |
| H18 | C18 | H18A | 109.5° | 109.4° |
| H18 | C18 | H18B | 109.5° | 109.5° |
| H18A | C18 | H18B | 109.5° | 109.5° |
| C1 | C19 | C16 | 120.9° | 120.2° |
| C1 | C19 | H19 | 119.6° | 119.9° |
| C16 | C19 | H19 | 119.6° | 119.9° |
| C24 | N20 | C23 | 123.7° | 111.0° |
| N20 | C24 | C26 | 119.7° | 120.1° |
| N20 | C24 | C27 | 126.3° | 120.0° |
| C14 | N21 | C23 | 114.4° | 109.6° |
| N21 | C14 | O22 | 124.0° | 125.9° |
| C14 | N21 | C25 | 125.1° | 125.2° |
| N21 | C23 | N20 | 103.6° | 106.1° |
| N21 | C23 | H23 | 111.5° | 110.2° |
| N21 | C23 | H23A | 111.5° | 110.1° |
| C23 | N21 | C25 | 117.2° | 125.2° |
| N20 | C23 | H23 | 111.5° | 110.1° |
| N20 | C23 | H23A | 111.5° | 110.1° |
| H23 | C23 | H23A | 107.4° | 110.2° |
| C26 | C24 | C27 | 114.0° | 119.9° |
| C24 | C26 | C31 | 122.6° | 119.9° |
| C24 | C26 | H26 | 118.7° | 120.0° |
| C24 | C27 | C28 | 123.5° | 119.9° |
| C24 | C27 | H27 | 118.2° | 120.0° |
| N21 | C25 | C29 | 116.6° | 109.5° |
| N21 | C25 | H25 | 107.2° | 109.5° |
| N21 | C25 | H25A | 107.1° | 109.5° |
| C29 | C25 | H25 | 107.2° | 109.5° |
| C29 | C25 | H25A | 107.2° | 109.4° |
| C25 | C29 | O32 | 122.5° | 120.0° |
| C25 | C29 | N33 | 117.7° | 120.0° |
| H25 | C25 | H25A | 111.7° | 109.5° |
| C31 | C26 | H26 | 118.7° | 120.1° |
| C26 | C31 | C30 | 120.4° | 120.1° |
| C26 | C31 | H31 | 119.8° | 120.0° |
| C28 | C27 | H27 | 118.3° | 120.1° |
| C27 | C28 | C30 | 119.9° | 120.1° |
| C27 | C28 | H28 | 120.0° | 119.9° |
| C30 | C28 | H28 | 120.1° | 120.0° |
| C28 | C30 | H30 | 120.2° | 119.9° |
| C28 | C30 | C31 | 119.7° | 120.1° |
| O32 | C29 | N33 | 119.8° | 120.0° |
| H30 | C30 | C31 | 120.2° | 119.9° |
| C30 | C31 | H31 | 119.8° | 119.9° |
| C29 | N33 | C34 | 120.7° | 120.0° |
| C29 | N33 | HN33 | 119.6° | 120.0° |
| C34 | N33 | HN33 | 119.6° | 120.0° |
| N33 | C34 | H34 | 106.1° | 109.4° |
| N33 | C34 | H34A | 106.1° | 109.5° |
| N33 | C34 | C35 | 119.9° | 109.5° |
| H34 | C34 | H34A | 112.6° | 109.4° |
| H34 | C34 | C35 | 106.1° | 109.5° |
| H34A | C34 | C35 | 106.1° | 109.5° |
| C34 | C35 | H35 | 106.0° | 109.5° |
| C34 | C35 | H35A | 106.0° | 109.5° |
| C34 | C35 | C36 | 120.3° | 109.5° |
| H35 | C35 | H35A | 112.7° | 109.5° |
| H35 | C35 | C36 | 106.0° | 109.5° |
| H35A | C35 | C36 | 106.0° | 109.4° |
| C35 | C36 | C37 | 122.0° | 120.0° |
| C35 | C36 | C42 | 121.7° | 120.0° |
| C36 | C37 | H37 | 118.8° | 120.0° |
| C36 | C37 | C38 | 122.4° | 120.0° |
| C37 | C36 | C42 | 116.4° | 120.0° |
| H37 | C37 | C38 | 118.8° | 120.0° |
| C37 | C38 | H38 | 120.0° | 120.0° |
| C37 | C38 | C39 | 120.1° | 120.0° |
| H38 | C38 | C39 | 119.9° | 120.0° |
| C38 | C39 | CL40 | 119.8° | 120.0° |
| C38 | C39 | C41 | 119.6° | 120.0° |
| CL40 | C39 | C41 | 120.6° | 120.0° |
| C39 | C41 | C42 | 120.6° | 120.0° |
| C39 | C41 | H41 | 119.7° | 120.0° |
| C42 | C41 | H41 | 119.7° | 120.0° |
| C41 | C42 | C36 | 120.9° | 120.0° |
| C41 | C42 | CL43 | 116.2° | 120.0° |
| C36 | C42 | CL43 | 123.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | H1 | C19 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 179.6° | 179.9° |
| C1 | C2 | C3 | O7 | 84.1° | 126.4° |
| C1 | C2 | C4 | O17 | 179.9° | 180.0° |
| C1 | C2 | C3 | N8 | 95.7° | 53.7° |
| C1 | C2 | C4 | C15 | 0.1° | 0.0° |
| C2 | C1 | C19 | C16 | 0.1° | 0.6° |
| C2 | C1 | C19 | H19 | 179.9° | 180.0° |
| H1 | C1 | C2 | C3 | 0.5° | 0.0° |
| H1 | C1 | C2 | C4 | 179.9° | 180.0° |
| H1 | C1 | C19 | C16 | 179.9° | 179.7° |
| H1 | C1 | C19 | H19 | 0.1° | 0.3° |
| C2 | C3 | O7 | N8 | 179.8° | 180.0° |
| C3 | C2 | C4 | O17 | 0.3° | 0.1° |
| C2 | C3 | N8 | C11 | 179.5° | 174.0° |
| C2 | C3 | N8 | C10 | 0.4° | 6.2° |
| C3 | C2 | C4 | C15 | 179.5° | 180.0° |
| C3 | C2 | C1 | C19 | 179.5° | 179.7° |
| C4 | C2 | C3 | O7 | 95.5° | 53.7° |
| C2 | C4 | O17 | C15 | 179.8° | 179.9° |
| C4 | C2 | C3 | N8 | 84.7° | 126.3° |
| C2 | C4 | C15 | H15 | 180.0° | 180.0° |
| C2 | C4 | C15 | C16 | 0.0° | 0.0° |
| C2 | C4 | O17 | C18 | 179.9° | 180.0° |
| C4 | C2 | C1 | C19 | 0.1° | 0.3° |
| O7 | C3 | N8 | C11 | 0.3° | 6.0° |
| O7 | C3 | N8 | C10 | 179.8° | 173.8° |
| O17 | C4 | C15 | H15 | 0.3° | 0.1° |
| O17 | C4 | C15 | C16 | 179.7° | 180.0° |
| C4 | O17 | C18 | H18 | 180.0° | 60.0° |
| C4 | O17 | C18 | H18A | 60.0° | 180.0° |
| C4 | O17 | C18 | H18B | 60.0° | 60.0° |
| C16 | O5 | C6 | H6 | 180.0° | 60.0° |
| C16 | O5 | C6 | H6A | 60.0° | 60.1° |
| C16 | O5 | C6 | H6B | 60.0° | 180.0° |
| O5 | C16 | C15 | C4 | 179.6° | 180.0° |
| O5 | C16 | C15 | H15 | 0.4° | 0.1° |
| O5 | C16 | C15 | C19 | 179.8° | 179.7° |
| O5 | C16 | C19 | C1 | 179.5° | 179.6° |
| O5 | C16 | C19 | H19 | 0.4° | 0.2° |
| O5 | C6 | H6 | H6A | 120.0° | 120.0° |
| O5 | C6 | H6 | H6B | 120.0° | 120.0° |
| O5 | C6 | H6A | H6B | 120.0° | 120.0° |
| C6 | O5 | C16 | C15 | 75.0° | 180.0° |
| C6 | O5 | C16 | C19 | 104.7° | 0.2° |
| H6 | C6 | H6A | H6B | 120.0° | 120.0° |
| C3 | N8 | C11 | C10 | 179.9° | 179.8° |
| C3 | N8 | C10 | C9 | 115.2° | 125.9° |
| C3 | N8 | C10 | H10 | 124.8° | 114.3° |
| C3 | N8 | C10 | H10A | 4.7° | 6.1° |
| C3 | N8 | C11 | C13 | 115.3° | 125.9° |
| C3 | N8 | C11 | H11 | 4.6° | 6.2° |
| C3 | N8 | C11 | H11A | 124.7° | 114.3° |
| C11 | N8 | C10 | C9 | 64.8° | 53.9° |
| C11 | N8 | C10 | H10 | 55.2° | 65.9° |
| C11 | N8 | C10 | H10A | 175.2° | 173.7° |
| N8 | C11 | C13 | H11 | 120.0° | 119.8° |
| N8 | C11 | C13 | H11A | 120.0° | 119.8° |
| N8 | C11 | H11 | H11A | 120.2° | 120.4° |
| N8 | C11 | C13 | C12 | 52.1° | 53.9° |
| N8 | C11 | C13 | H13 | 67.9° | 66.1° |
| N8 | C11 | C13 | H13A | 172.1° | 173.9° |
| C12 | C9 | H9 | H9A | 118.6° | 120.0° |
| C12 | C9 | H9 | C10 | 122.7° | 119.9° |
| C12 | C9 | H9A | C10 | 122.7° | 120.1° |
| C12 | C9 | C10 | N8 | 53.5° | 54.0° |
| C12 | C9 | C10 | H10 | 66.5° | 65.8° |
| C12 | C9 | C10 | H10A | 173.5° | 173.8° |
| C9 | C12 | C13 | C11 | 44.8° | 60.4° |
| C9 | C12 | N20 | C13 | 124.7° | 122.1° |
| C9 | C12 | N20 | C14 | 116.2° | 118.9° |
| C9 | C12 | C13 | C14 | 124.3° | 122.5° |
| C9 | C12 | C13 | H13 | 75.2° | 59.6° |
| C9 | C12 | C13 | H13A | 164.8° | 179.6° |
| C9 | C12 | N20 | C24 | 58.7° | 96.3° |
| C9 | C12 | C14 | N21 | 127.7° | 135.0° |
| C9 | C12 | C14 | O22 | 50.1° | 45.1° |
| C9 | C12 | N20 | C23 | 129.2° | 144.8° |
| H9 | C9 | H9A | C10 | 118.6° | 119.9° |
| H9 | C9 | C10 | N8 | 66.5° | 173.9° |
| H9 | C9 | C10 | H10 | 173.5° | 54.1° |
| H9 | C9 | C10 | H10A | 53.5° | 66.4° |
| H9 | C9 | C12 | N20 | 48.6° | 58.1° |
| H9 | C9 | C12 | C13 | 74.1° | 179.9° |
| H9 | C9 | C12 | C14 | 159.8° | 57.5° |
| H9A | C9 | C10 | N8 | 173.5° | 66.1° |
| H9A | C9 | C10 | H10 | 53.5° | 174.1° |
| H9A | C9 | C10 | H10A | 66.5° | 53.7° |
| H9A | C9 | C12 | N20 | 71.4° | 61.9° |
| H9A | C9 | C12 | C13 | 165.9° | 59.8° |
| H9A | C9 | C12 | C14 | 39.8° | 177.6° |
| N8 | C10 | C9 | H10 | 120.0° | 119.8° |
| N8 | C10 | C9 | H10A | 120.0° | 119.8° |
| N8 | C10 | H10 | H10A | 120.9° | 120.4° |
| C10 | N8 | C11 | C13 | 64.7° | 53.9° |
| C10 | N8 | C11 | H11 | 175.3° | 173.6° |
| C10 | N8 | C11 | H11A | 55.3° | 65.9° |
| C9 | C10 | H10 | H10A | 120.9° | 120.4° |
| C10 | C9 | C12 | N20 | 168.6° | 177.9° |
| C10 | C9 | C12 | C13 | 45.9° | 60.4° |
| C10 | C9 | C12 | C14 | 80.2° | 62.2° |
| C13 | C11 | H11 | H11A | 120.3° | 120.4° |
| C11 | C13 | C12 | N20 | 168.5° | 177.9° |
| C11 | C13 | C12 | H13 | 120.0° | 120.0° |
| C11 | C13 | C12 | H13A | 120.0° | 120.0° |
| C11 | C13 | H13 | H13A | 118.8° | 120.0° |
| C11 | C13 | C12 | C14 | 79.6° | 62.2° |
| H11 | C11 | C13 | C12 | 172.0° | 173.7° |
| H11 | C11 | C13 | H13 | 52.0° | 53.7° |
| H11 | C11 | C13 | H13A | 67.9° | 66.3° |
| H11A | C11 | C13 | C12 | 67.9° | 65.8° |
| H11A | C11 | C13 | H13 | 172.1° | 174.2° |
| H11A | C11 | C13 | H13A | 52.1° | 54.2° |
| N20 | C12 | C13 | C14 | 111.9° | 115.7° |
| N20 | C12 | C13 | H13 | 48.5° | 62.1° |
| N20 | C12 | C13 | H13A | 71.5° | 57.9° |
| C12 | N20 | C24 | C23 | 171.1° | 114.1° |
| N20 | C12 | C14 | N21 | 10.4° | 16.4° |
| C12 | N20 | C23 | N21 | 10.8° | 26.6° |
| N20 | C12 | C14 | O22 | 167.4° | 163.7° |
| C12 | N20 | C23 | H23 | 109.2° | 145.8° |
| C12 | N20 | C23 | H23A | 130.8° | 92.5° |
| C12 | N20 | C24 | C26 | 175.3° | 123.7° |
| C12 | N20 | C24 | C27 | 4.8° | 56.6° |
| C12 | C13 | H13 | H13A | 118.8° | 120.1° |
| C13 | C12 | N20 | C24 | 66.0° | 25.8° |
| C13 | C12 | C14 | N21 | 106.2° | 102.4° |
| C13 | C12 | C14 | O22 | 76.0° | 77.6° |
| C13 | C12 | N20 | C23 | 106.1° | 93.1° |
| H13 | C13 | C12 | C14 | 160.4° | 177.9° |
| H13A | C13 | C12 | C14 | 40.4° | 57.8° |
| C14 | C12 | N20 | C24 | 174.9° | 144.8° |
| C12 | C14 | N21 | O22 | 177.9° | 180.0° |
| C12 | C14 | N21 | C23 | 4.5° | 0.7° |
| C14 | C12 | N20 | C23 | 13.0° | 25.9° |
| C12 | C14 | N21 | C25 | 154.1° | 179.4° |
| C4 | C15 | H15 | C16 | 180.0° | 180.0° |
| C15 | C4 | O17 | C18 | 0.1° | 0.0° |
| C4 | C15 | C16 | C19 | 0.2° | 0.3° |
| H15 | C15 | C16 | C19 | 179.8° | 179.7° |
| C15 | C16 | C19 | C1 | 0.2° | 0.6° |
| C15 | C16 | C19 | H19 | 179.8° | 180.0° |
| O17 | C18 | H18 | H18A | 120.0° | 120.0° |
| O17 | C18 | H18 | H18B | 120.0° | 120.1° |
| O17 | C18 | H18A | H18B | 120.0° | 120.0° |
| H18 | C18 | H18A | H18B | 120.0° | 120.0° |
| C1 | C19 | C16 | H19 | 180.0° | 179.4° |
| C24 | N20 | C23 | N21 | 176.9° | 145.6° |
| C24 | N20 | C23 | H23 | 63.1° | 95.2° |
| C24 | N20 | C23 | H23A | 56.9° | 26.4° |
| N20 | C24 | C26 | C27 | 179.9° | 179.7° |
| N20 | C24 | C26 | C31 | 179.8° | 180.0° |
| N20 | C24 | C26 | H26 | 0.2° | 0.0° |
| N20 | C24 | C27 | C28 | 179.9° | 179.9° |
| N20 | C24 | C27 | H27 | 0.1° | 0.0° |
| C14 | N21 | C23 | C25 | 160.4° | 179.9° |
| C14 | N21 | C23 | N20 | 4.0° | 17.5° |
| C14 | N21 | C23 | H23 | 116.0° | 136.7° |
| C14 | N21 | C23 | H23A | 124.0° | 101.6° |
| C14 | N21 | C25 | C29 | 61.2° | 90.0° |
| C14 | N21 | C25 | H25 | 58.8° | 149.9° |
| C14 | N21 | C25 | H25A | 178.8° | 29.9° |
| C23 | N21 | C14 | O22 | 173.5° | 179.3° |
| N21 | C23 | N20 | H23 | 120.0° | 119.2° |
| N21 | C23 | N20 | H23A | 120.0° | 119.2° |
| N21 | C23 | H23 | H23A | 122.4° | 121.7° |
| C23 | N21 | C25 | C29 | 96.8° | 90.0° |
| C23 | N21 | C25 | H25 | 143.2° | 30.0° |
| C23 | N21 | C25 | H25A | 23.2° | 150.0° |
| O22 | C14 | N21 | C25 | 28.0° | 0.7° |
| N20 | C23 | H23 | H23A | 122.4° | 121.6° |
| C23 | N20 | C24 | C26 | 13.6° | 9.6° |
| C23 | N20 | C24 | C27 | 166.3° | 170.7° |
| N20 | C23 | N21 | C25 | 164.3° | 162.6° |
| H23 | C23 | N21 | C25 | 44.3° | 43.4° |
| H23A | C23 | N21 | C25 | 75.7° | 78.3° |
| C24 | C26 | C31 | H26 | 180.0° | 180.0° |
| C26 | C24 | C27 | C28 | 0.1° | 0.3° |
| C26 | C24 | C27 | H27 | 179.9° | 179.7° |
| C24 | C26 | C31 | C30 | 0.1° | 0.0° |
| C24 | C26 | C31 | H31 | 180.0° | 180.0° |
| C27 | C24 | C26 | C31 | 0.1° | 0.3° |
| C27 | C24 | C26 | H26 | 179.9° | 179.7° |
| C24 | C27 | C28 | H27 | 180.0° | 179.9° |
| C24 | C27 | C28 | C30 | 0.0° | 0.1° |
| C24 | C27 | C28 | H28 | 180.0° | 180.0° |
| N21 | C25 | C29 | H25 | 120.0° | 120.0° |
| N21 | C25 | C29 | H25A | 120.0° | 120.0° |
| N21 | C25 | H25 | H25A | 117.1° | 120.0° |
| N21 | C25 | C29 | O32 | 45.4° | 0.0° |
| N21 | C25 | C29 | N33 | 134.9° | 180.0° |
| C29 | C25 | H25 | H25A | 117.1° | 120.0° |
| C25 | C29 | O32 | N33 | 179.7° | 179.9° |
| C25 | C29 | N33 | C34 | 124.1° | 180.0° |
| C25 | C29 | N33 | HN33 | 55.9° | 0.0° |
| H25 | C25 | C29 | O32 | 165.4° | 120.0° |
| H25 | C25 | C29 | N33 | 14.9° | 60.0° |
| H25A | C25 | C29 | O32 | 74.6° | 120.0° |
| H25A | C25 | C29 | N33 | 105.2° | 60.0° |
| C26 | C31 | C30 | C28 | 0.0° | 0.2° |
| C26 | C31 | C30 | H30 | 180.0° | 179.9° |
| C26 | C31 | C30 | H31 | 180.0° | 179.9° |
| H26 | C26 | C31 | C30 | 179.9° | 180.0° |
| H26 | C26 | C31 | H31 | 0.1° | 0.1° |
| C27 | C28 | C30 | H28 | 180.0° | 179.9° |
| C27 | C28 | C30 | H30 | 180.0° | 179.9° |
| C27 | C28 | C30 | C31 | 0.0° | 0.2° |
| H27 | C27 | C28 | C30 | 180.0° | 180.0° |
| H27 | C27 | C28 | H28 | 0.0° | 0.1° |
| C28 | C30 | H30 | C31 | 180.0° | 179.7° |
| C28 | C30 | C31 | H31 | 180.0° | 179.7° |
| H28 | C28 | C30 | H30 | 0.0° | 0.0° |
| H28 | C28 | C30 | C31 | 180.0° | 179.7° |
| O32 | C29 | N33 | C34 | 56.2° | 0.0° |
| O32 | C29 | N33 | HN33 | 123.9° | 180.0° |
| H30 | C30 | C31 | H31 | 0.0° | 0.0° |
| C29 | N33 | C34 | HN33 | 180.0° | 180.0° |
| C29 | N33 | C34 | H34 | 87.6° | 59.9° |
| C29 | N33 | C34 | H34A | 32.4° | 60.0° |
| C29 | N33 | C34 | C35 | 152.4° | 180.0° |
| N33 | C34 | H34 | H34A | 115.7° | 120.0° |
| N33 | C34 | H34 | C35 | 128.6° | 120.0° |
| N33 | C34 | H34A | C35 | 128.6° | 120.0° |
| N33 | C34 | C35 | H35 | 104.1° | 60.0° |
| N33 | C34 | C35 | H35A | 15.9° | 60.0° |
| N33 | C34 | C35 | C36 | 135.9° | 180.0° |
| HN33 | N33 | C34 | H34 | 92.4° | 120.0° |
| HN33 | N33 | C34 | H34A | 147.6° | 120.0° |
| HN33 | N33 | C34 | C35 | 27.6° | 0.0° |
| H34 | C34 | H34A | C35 | 115.7° | 120.0° |
| H34 | C34 | C35 | H35 | 135.9° | 180.0° |
| H34 | C34 | C35 | H35A | 104.1° | 60.0° |
| H34 | C34 | C35 | C36 | 15.9° | 60.0° |
| H34A | C34 | C35 | H35 | 15.9° | 60.1° |
| H34A | C34 | C35 | H35A | 135.9° | 180.0° |
| H34A | C34 | C35 | C36 | 104.1° | 60.0° |
| C34 | C35 | H35 | H35A | 115.5° | 120.0° |
| C34 | C35 | H35 | C36 | 128.9° | 120.1° |
| C34 | C35 | H35A | C36 | 128.9° | 120.0° |
| C34 | C35 | C36 | C37 | 55.9° | 100.0° |
| C34 | C35 | C36 | C42 | 124.2° | 80.2° |
| H35 | C35 | H35A | C36 | 115.6° | 120.0° |
| H35 | C35 | C36 | C37 | 64.0° | 20.0° |
| H35 | C35 | C36 | C42 | 115.9° | 159.7° |
| H35A | C35 | C36 | C37 | 175.9° | 140.0° |
| H35A | C35 | C36 | C42 | 4.2° | 39.7° |
| C35 | C36 | C37 | C42 | 179.9° | 179.8° |
| C35 | C36 | C37 | H37 | 0.1° | 0.1° |
| C35 | C36 | C37 | C38 | 179.9° | 179.9° |
| C35 | C36 | C42 | C41 | 179.9° | 179.7° |
| C35 | C36 | C42 | CL43 | 0.1° | 0.2° |
| C36 | C37 | H37 | C38 | 180.0° | 179.9° |
| C36 | C37 | C38 | H38 | 180.0° | 180.0° |
| C36 | C37 | C38 | C39 | 0.1° | 0.0° |
| C37 | C36 | C42 | C41 | 0.0° | 0.6° |
| C37 | C36 | C42 | CL43 | 180.0° | 180.0° |
| H37 | C37 | C38 | H38 | 0.0° | 0.1° |
| H37 | C37 | C38 | C39 | 180.0° | 179.9° |
| H37 | C37 | C36 | C42 | 180.0° | 179.8° |
| C37 | C38 | H38 | C39 | 180.0° | 180.0° |
| C37 | C38 | C39 | CL40 | 179.8° | 180.0° |
| C37 | C38 | C39 | C41 | 0.1° | 0.0° |
| C38 | C37 | C36 | C42 | 0.0° | 0.3° |
| H38 | C38 | C39 | CL40 | 0.2° | 0.0° |
| H38 | C38 | C39 | C41 | 179.9° | 180.0° |
| C38 | C39 | CL40 | C41 | 179.9° | 180.0° |
| C38 | C39 | C41 | C42 | 0.1° | 0.2° |
| C38 | C39 | C41 | H41 | 179.9° | 179.9° |
| CL40 | C39 | C41 | C42 | 179.8° | 179.7° |
| CL40 | C39 | C41 | H41 | 0.2° | 0.1° |
| C39 | C41 | C42 | H41 | 180.0° | 179.8° |
| C39 | C41 | C42 | C36 | 0.1° | 0.5° |
| C39 | C41 | C42 | CL43 | 180.0° | 180.0° |
| C41 | C42 | C36 | CL43 | 180.0° | 179.5° |
| H41 | C41 | C42 | C36 | 180.0° | 179.6° |
| H41 | C41 | C42 | CL43 | 0.0° | 0.2° |
