ESY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.43Å | Aromatic |
| C1 | C43 | sing | 1.38Å | 1.44Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.43Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.43Å | Aromatic |
| C4 | C5 | sing | 1.51Å | 1.52Å | |
| C4 | C42 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | O6 | sing | 1.45Å | 1.53Å | |
| O6 | C7 | sing | 1.35Å | 1.35Å | |
| C7 | N8 | sing | 1.35Å | 1.38Å | |
| C7 | O41 | doub | 1.22Å | 1.22Å | |
| N8 | C9 | sing | 1.46Å | 1.42Å | |
| C9 | C10 | sing | 1.51Å | 1.49Å | |
| C9 | C40 | sing | 1.53Å | 1.61Å | |
| C10 | N11 | sing | 1.35Å | 1.48Å | |
| C10 | O39 | doub | 1.21Å | 1.23Å | |
| N11 | C12 | sing | 1.47Å | 1.55Å | |
| C12 | C13 | sing | 1.53Å | 1.58Å | |
| C12 | C29 | sing | 1.51Å | 1.52Å | |
| C13 | C14 | sing | 1.53Å | 1.59Å | |
| C14 | C15 | sing | 1.53Å | 1.56Å | |
| C15 | C16 | sing | 1.53Å | 1.55Å | |
| C16 | N17 | sing | 1.46Å | 1.47Å | |
| N17 | C18 | sing | 1.35Å | 1.38Å | |
| C18 | C19 | sing | 1.51Å | 1.52Å | |
| C18 | O28 | doub | 1.21Å | 1.23Å | |
| C19 | C20 | sing | 1.53Å | 1.59Å | |
| C19 | O27 | sing | 1.43Å | 1.45Å | |
| C20 | C21 | sing | 1.51Å | 1.54Å | |
| C20 | C23 | sing | 1.53Å | 1.57Å | |
| C21 | O22 | doub | 1.21Å | 1.24Å | |
| C23 | C24 | sing | 1.53Å | 1.58Å | |
| C23 | C26 | sing | 1.53Å | 1.56Å | |
| C24 | C25 | sing | 1.53Å | 1.53Å | |
| C29 | O30 | sing | 1.34Å | 1.36Å | |
| C29 | O38 | doub | 1.21Å | 1.24Å | |
| O30 | C31 | sing | 1.45Å | 1.45Å | |
| C31 | C32 | sing | 1.51Å | 1.54Å | |
| C32 | C33 | doub | 1.38Å | 1.42Å | Aromatic |
| C32 | C37 | sing | 1.38Å | 1.42Å | Aromatic |
| C33 | C34 | sing | 1.38Å | 1.42Å | Aromatic |
| C34 | C35 | doub | 1.38Å | 1.42Å | Aromatic |
| C35 | C36 | sing | 1.38Å | 1.42Å | Aromatic |
| C36 | C37 | doub | 1.38Å | 1.42Å | Aromatic |
| C42 | C43 | doub | 1.38Å | 1.44Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| N8 | HN8 | sing | 0.97Å | 1.00Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| N11 | HN11 | sing | 0.97Å | 1.00Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| N17 | HN17 | sing | 0.97Å | 1.00Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C24 | H24A | sing | 1.09Å | 1.10Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C25 | H25A | sing | 1.09Å | 1.10Å | |
| C25 | H25B | sing | 1.09Å | 1.10Å | |
| C26 | H26 | sing | 1.09Å | 1.10Å | |
| C26 | H26A | sing | 1.09Å | 1.10Å | |
| C26 | H26B | sing | 1.09Å | 1.10Å | |
| O27 | HO27 | sing | 0.97Å | 0.95Å | |
| C31 | H31 | sing | 1.09Å | 1.10Å | |
| C31 | H31A | sing | 1.09Å | 1.10Å | |
| C33 | H33 | sing | 1.08Å | 1.08Å | |
| C34 | H34 | sing | 1.08Å | 1.08Å | |
| C35 | H35 | sing | 1.08Å | 1.08Å | |
| C36 | H36 | sing | 1.08Å | 1.08Å | |
| C37 | H37 | sing | 1.08Å | 1.08Å | |
| C40 | H40 | sing | 1.09Å | 1.10Å | |
| C40 | H40A | sing | 1.09Å | 1.10Å | |
| C40 | H40B | sing | 1.09Å | 1.10Å | |
| C42 | H42 | sing | 1.08Å | 1.08Å | |
| C43 | H43 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C43 | 120.5° | 120.0° |
| C1 | C2 | C3 | 117.5° | 120.0° |
| C2 | C1 | H1 | 119.7° | 120.0° |
| C1 | C2 | H2 | 121.3° | 119.9° |
| C1 | C43 | C42 | 119.5° | 120.0° |
| C43 | C1 | H1 | 119.7° | 120.0° |
| C1 | C43 | H43 | 120.3° | 120.0° |
| C2 | C3 | C4 | 122.9° | 120.0° |
| C3 | C2 | H2 | 121.3° | 120.0° |
| C2 | C3 | H3 | 118.5° | 120.0° |
| C3 | C4 | C5 | 116.9° | 120.0° |
| C3 | C4 | C42 | 118.9° | 120.0° |
| C4 | C3 | H3 | 118.5° | 120.0° |
| C5 | C4 | C42 | 124.2° | 120.0° |
| C4 | C5 | O6 | 114.6° | 109.5° |
| C4 | C5 | H5 | 107.8° | 109.5° |
| C4 | C5 | H5A | 106.6° | 109.4° |
| C4 | C42 | C43 | 120.7° | 120.0° |
| C4 | C42 | H42 | 119.6° | 120.0° |
| C5 | O6 | C7 | 106.1° | 117.0° |
| O6 | C5 | H5 | 107.8° | 109.5° |
| O6 | C5 | H5A | 106.6° | 109.5° |
| O6 | C7 | N8 | 115.8° | 120.0° |
| O6 | C7 | O41 | 119.5° | 120.0° |
| N8 | C7 | O41 | 124.7° | 120.0° |
| C7 | N8 | C9 | 138.4° | 120.0° |
| C7 | N8 | HN8 | 110.8° | 120.0° |
| N8 | C9 | C10 | 91.6° | 109.5° |
| N8 | C9 | C40 | 115.7° | 109.5° |
| C9 | N8 | HN8 | 110.8° | 120.0° |
| N8 | C9 | H9 | 117.9° | 109.4° |
| C10 | C9 | C40 | 112.0° | 109.5° |
| C9 | C10 | N11 | 119.6° | 120.0° |
| C9 | C10 | O39 | 119.1° | 120.0° |
| C10 | C9 | H9 | 121.2° | 109.5° |
| C40 | C9 | H9 | 99.6° | 109.5° |
| C9 | C40 | H40 | 109.5° | 109.4° |
| C9 | C40 | H40A | 109.5° | 109.4° |
| C9 | C40 | H40B | 109.5° | 109.4° |
| N11 | C10 | O39 | 120.4° | 120.0° |
| C10 | N11 | C12 | 119.2° | 120.0° |
| C10 | N11 | HN11 | 120.4° | 120.0° |
| N11 | C12 | C13 | 111.3° | 109.5° |
| N11 | C12 | C29 | 107.7° | 109.5° |
| C12 | N11 | HN11 | 120.4° | 120.0° |
| N11 | C12 | H12 | 110.2° | 109.4° |
| C13 | C12 | C29 | 111.7° | 109.5° |
| C12 | C13 | C14 | 115.8° | 109.5° |
| C13 | C12 | H12 | 106.1° | 109.4° |
| C12 | C13 | H13 | 107.4° | 109.4° |
| C12 | C13 | H13A | 106.0° | 109.5° |
| C12 | C29 | O30 | 111.6° | 120.0° |
| C12 | C29 | O38 | 121.0° | 120.0° |
| C29 | C12 | H12 | 109.8° | 109.5° |
| C13 | C14 | C15 | 116.3° | 109.4° |
| C14 | C13 | H13 | 107.4° | 109.4° |
| C14 | C13 | H13A | 106.0° | 109.5° |
| C13 | C14 | H14 | 107.3° | 109.4° |
| C13 | C14 | H14A | 105.7° | 109.5° |
| C14 | C15 | C16 | 112.4° | 109.4° |
| C15 | C14 | H14 | 107.2° | 109.5° |
| C15 | C14 | H14A | 105.7° | 109.5° |
| C14 | C15 | H15 | 108.5° | 109.5° |
| C14 | C15 | H15A | 107.8° | 109.5° |
| C15 | C16 | N17 | 107.7° | 109.5° |
| C16 | C15 | H15 | 108.5° | 109.4° |
| C16 | C15 | H15A | 107.8° | 109.5° |
| C15 | C16 | H16 | 110.0° | 109.5° |
| C15 | C16 | H16A | 110.4° | 109.5° |
| C16 | N17 | C18 | 122.4° | 120.0° |
| N17 | C16 | H16 | 110.1° | 109.4° |
| N17 | C16 | H16A | 110.4° | 109.5° |
| C16 | N17 | HN17 | 118.8° | 120.1° |
| N17 | C18 | C19 | 118.5° | 120.0° |
| N17 | C18 | O28 | 124.1° | 120.0° |
| C18 | N17 | HN17 | 118.8° | 119.9° |
| C19 | C18 | O28 | 117.4° | 120.0° |
| C18 | C19 | C20 | 105.5° | 109.5° |
| C18 | C19 | O27 | 111.2° | 109.5° |
| C18 | C19 | H19 | 111.2° | 109.4° |
| C20 | C19 | O27 | 109.8° | 109.5° |
| C19 | C20 | C21 | 108.2° | 109.5° |
| C19 | C20 | C23 | 116.8° | 109.4° |
| C20 | C19 | H19 | 112.5° | 109.4° |
| C19 | C20 | H20 | 104.4° | 109.5° |
| O27 | C19 | H19 | 106.8° | 109.5° |
| C19 | O27 | HO27 | 109.5° | 114.0° |
| C21 | C20 | C23 | 106.6° | 109.4° |
| C20 | C21 | O22 | 120.7° | 119.9° |
| C21 | C20 | H20 | 115.1° | 109.5° |
| C20 | C21 | H21 | 119.6° | 120.0° |
| C20 | C23 | C24 | 106.7° | 109.5° |
| C20 | C23 | C26 | 110.9° | 109.5° |
| C23 | C20 | H20 | 106.2° | 109.5° |
| C20 | C23 | H23 | 110.8° | 109.5° |
| O22 | C21 | H21 | 119.6° | 120.0° |
| C24 | C23 | C26 | 110.8° | 109.5° |
| C23 | C24 | C25 | 116.1° | 109.5° |
| C24 | C23 | H23 | 111.0° | 109.5° |
| C23 | C24 | H24 | 107.3° | 109.5° |
| C23 | C24 | H24A | 105.8° | 109.5° |
| C26 | C23 | H23 | 106.8° | 109.5° |
| C23 | C26 | H26 | 109.5° | 109.5° |
| C23 | C26 | H26A | 109.5° | 109.5° |
| C23 | C26 | H26B | 109.5° | 109.4° |
| C25 | C24 | H24 | 107.3° | 109.5° |
| C25 | C24 | H24A | 105.8° | 109.4° |
| C24 | C25 | H25 | 109.5° | 109.5° |
| C24 | C25 | H25A | 109.5° | 109.5° |
| C24 | C25 | H25B | 109.5° | 109.4° |
| O30 | C29 | O38 | 127.3° | 120.0° |
| C29 | O30 | C31 | 120.5° | 117.0° |
| O30 | C31 | C32 | 101.1° | 109.5° |
| O30 | C31 | H31 | 112.3° | 109.5° |
| O30 | C31 | H31A | 114.1° | 109.5° |
| C31 | C32 | C33 | 120.3° | 120.0° |
| C31 | C32 | C37 | 120.7° | 120.0° |
| C32 | C31 | H31 | 112.4° | 109.4° |
| C32 | C31 | H31A | 114.1° | 109.5° |
| C33 | C32 | C37 | 118.9° | 120.0° |
| C32 | C33 | C34 | 120.8° | 120.0° |
| C32 | C33 | H33 | 119.6° | 120.0° |
| C32 | C37 | C36 | 120.6° | 120.0° |
| C32 | C37 | H37 | 119.7° | 120.0° |
| C33 | C34 | C35 | 119.8° | 120.0° |
| C34 | C33 | H33 | 119.6° | 120.0° |
| C33 | C34 | H34 | 120.1° | 120.0° |
| C34 | C35 | C36 | 120.0° | 120.0° |
| C35 | C34 | H34 | 120.1° | 120.0° |
| C34 | C35 | H35 | 120.0° | 120.0° |
| C35 | C36 | C37 | 119.9° | 120.0° |
| C36 | C35 | H35 | 120.0° | 120.0° |
| C35 | C36 | H36 | 120.0° | 120.0° |
| C37 | C36 | H36 | 120.1° | 120.0° |
| C36 | C37 | H37 | 119.7° | 120.0° |
| C43 | C42 | H42 | 119.6° | 120.0° |
| C42 | C43 | H43 | 120.3° | 120.0° |
| H5 | C5 | H5A | 113.6° | 109.5° |
| H13 | C13 | H13A | 114.5° | 109.5° |
| H14 | C14 | H14A | 115.0° | 109.5° |
| H15 | C15 | H15A | 111.8° | 109.5° |
| H16 | C16 | H16A | 108.2° | 109.4° |
| H24 | C24 | H24A | 114.8° | 109.4° |
| H25 | C25 | H25A | 109.5° | 109.5° |
| H25 | C25 | H25B | 109.5° | 109.4° |
| H25A | C25 | H25B | 109.5° | 109.5° |
| H26 | C26 | H26A | 109.4° | 109.5° |
| H26 | C26 | H26B | 109.5° | 109.5° |
| H26A | C26 | H26B | 109.5° | 109.4° |
| H31 | C31 | H31A | 103.2° | 109.5° |
| H40 | C40 | H40A | 109.5° | 109.5° |
| H40 | C40 | H40B | 109.5° | 109.5° |
| H40A | C40 | H40B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C43 | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.7° | 0.0° |
| C2 | C1 | C43 | C42 | 0.7° | 0.1° |
| C1 | C2 | C3 | H3 | 179.3° | 180.0° |
| C2 | C1 | C43 | H43 | 179.3° | 180.0° |
| C43 | C1 | C2 | C3 | 0.7° | 0.0° |
| C1 | C43 | C42 | C4 | 0.6° | 0.2° |
| C1 | C43 | C42 | H43 | 180.0° | 179.9° |
| C43 | C1 | C2 | H2 | 179.3° | 180.0° |
| C1 | C43 | C42 | H42 | 179.4° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 178.5° | 180.0° |
| C2 | C3 | C4 | C42 | 0.7° | 0.0° |
| C3 | C2 | C1 | H1 | 179.3° | 179.7° |
| C3 | C4 | C5 | C42 | 179.1° | 180.0° |
| C3 | C4 | C5 | O6 | 172.3° | 90.0° |
| C3 | C4 | C42 | C43 | 0.6° | 0.1° |
| C4 | C3 | C2 | H2 | 179.3° | 179.9° |
| C3 | C4 | C5 | H5 | 67.7° | 150.0° |
| C3 | C4 | C5 | H5A | 54.7° | 30.0° |
| C3 | C4 | C42 | H42 | 179.4° | 179.9° |
| C4 | C5 | O6 | H5 | 120.0° | 120.0° |
| C4 | C5 | O6 | H5A | 117.7° | 120.0° |
| C4 | C5 | O6 | C7 | 175.4° | 180.0° |
| C5 | C4 | C42 | C43 | 178.4° | 179.9° |
| C5 | C4 | C3 | H3 | 1.5° | 0.1° |
| C4 | C5 | H5 | H5A | 117.9° | 120.0° |
| C5 | C4 | C42 | H42 | 1.6° | 0.1° |
| C42 | C4 | C5 | O6 | 6.7° | 90.0° |
| C4 | C42 | C43 | H42 | 180.0° | 179.8° |
| C42 | C4 | C3 | H3 | 179.3° | 179.9° |
| C42 | C4 | C5 | H5 | 113.2° | 30.0° |
| C42 | C4 | C5 | H5A | 124.4° | 150.0° |
| C4 | C42 | C43 | H43 | 179.3° | 179.9° |
| C5 | O6 | C7 | N8 | 1.2° | 180.0° |
| C5 | O6 | C7 | O41 | 178.7° | 0.0° |
| O6 | C5 | H5 | H5A | 117.9° | 120.0° |
| O6 | C7 | N8 | O41 | 179.9° | 180.0° |
| O6 | C7 | N8 | C9 | 178.2° | 180.0° |
| C7 | O6 | C5 | H5 | 64.6° | 60.0° |
| C7 | O6 | C5 | H5A | 57.7° | 60.0° |
| O6 | C7 | N8 | HN8 | 1.8° | 0.0° |
| C7 | N8 | C9 | HN8 | 180.0° | 179.9° |
| C7 | N8 | C9 | C10 | 130.0° | 155.0° |
| C7 | N8 | C9 | C40 | 14.5° | 85.0° |
| C7 | N8 | C9 | H9 | 103.1° | 35.0° |
| O41 | C7 | N8 | C9 | 1.7° | 0.0° |
| O41 | C7 | N8 | HN8 | 178.3° | 180.0° |
| N8 | C9 | C10 | C40 | 118.6° | 120.0° |
| N8 | C9 | C10 | H9 | 124.3° | 120.0° |
| N8 | C9 | C40 | H9 | 127.4° | 120.0° |
| N8 | C9 | C10 | N11 | 82.5° | 180.0° |
| N8 | C9 | C10 | O39 | 86.6° | 0.0° |
| N8 | C9 | C40 | H40 | 6.7° | 60.0° |
| N8 | C9 | C40 | H40A | 113.3° | 180.0° |
| N8 | C9 | C40 | H40B | 126.7° | 60.0° |
| C10 | C9 | C40 | H9 | 129.5° | 120.0° |
| C9 | C10 | N11 | O39 | 169.0° | 180.0° |
| C9 | C10 | N11 | C12 | 162.1° | 180.0° |
| C10 | C9 | N8 | HN8 | 50.0° | 25.0° |
| C9 | C10 | N11 | HN11 | 17.9° | 0.1° |
| C10 | C9 | C40 | H40 | 109.9° | 60.0° |
| C10 | C9 | C40 | H40A | 10.1° | 60.0° |
| C10 | C9 | C40 | H40B | 130.1° | 180.0° |
| C40 | C9 | C10 | N11 | 158.9° | 60.0° |
| C40 | C9 | C10 | O39 | 32.0° | 120.0° |
| C40 | C9 | N8 | HN8 | 165.5° | 95.0° |
| C9 | C40 | H40 | H40A | 120.0° | 120.0° |
| C9 | C40 | H40 | H40B | 120.0° | 119.9° |
| C9 | C40 | H40A | H40B | 120.0° | 120.0° |
| C10 | N11 | C12 | HN11 | 180.0° | 179.9° |
| C10 | N11 | C12 | C13 | 176.5° | 155.0° |
| C10 | N11 | C12 | C29 | 60.7° | 85.0° |
| N11 | C10 | C9 | H9 | 41.8° | 60.0° |
| C10 | N11 | C12 | H12 | 59.0° | 35.1° |
| O39 | C10 | N11 | C12 | 6.9° | 0.0° |
| O39 | C10 | C9 | H9 | 149.1° | 120.0° |
| O39 | C10 | N11 | HN11 | 173.1° | 180.0° |
| N11 | C12 | C13 | C29 | 120.4° | 120.0° |
| N11 | C12 | C13 | H12 | 119.9° | 119.9° |
| N11 | C12 | C29 | H12 | 120.1° | 120.0° |
| N11 | C12 | C13 | C14 | 145.1° | 64.9° |
| N11 | C12 | C29 | O30 | 10.5° | 180.0° |
| N11 | C12 | C29 | O38 | 168.0° | 0.0° |
| N11 | C12 | C13 | H13 | 25.1° | 55.0° |
| N11 | C12 | C13 | H13A | 97.8° | 175.0° |
| C13 | C12 | C29 | H12 | 117.4° | 120.0° |
| C12 | C13 | C14 | H13 | 120.0° | 120.0° |
| C12 | C13 | C14 | H13A | 117.2° | 120.1° |
| C12 | C13 | C14 | C15 | 77.6° | 180.0° |
| C13 | C12 | C29 | O30 | 112.1° | 60.0° |
| C13 | C12 | C29 | O38 | 69.4° | 120.1° |
| C13 | C12 | N11 | HN11 | 3.5° | 25.1° |
| C12 | C13 | H13 | H13A | 117.4° | 120.0° |
| C12 | C13 | C14 | H14 | 42.4° | 60.0° |
| C12 | C13 | C14 | H14A | 165.5° | 60.0° |
| C29 | C12 | C13 | C14 | 94.5° | 175.0° |
| C12 | C29 | O30 | O38 | 178.4° | 179.9° |
| C12 | C29 | O30 | C31 | 178.6° | 180.0° |
| C29 | C12 | N11 | HN11 | 119.3° | 94.9° |
| C29 | C12 | C13 | H13 | 145.5° | 65.0° |
| C29 | C12 | C13 | H13A | 22.6° | 55.0° |
| C13 | C14 | C15 | H14 | 120.0° | 119.9° |
| C13 | C14 | C15 | H14A | 116.9° | 120.0° |
| C13 | C14 | C15 | C16 | 178.7° | 180.0° |
| C14 | C13 | C12 | H12 | 25.1° | 55.0° |
| C14 | C13 | H13 | H13A | 117.4° | 120.0° |
| C13 | C14 | H14 | H14A | 117.2° | 120.0° |
| C13 | C14 | C15 | H15 | 58.7° | 60.1° |
| C13 | C14 | C15 | H15A | 62.6° | 60.0° |
| C14 | C15 | C16 | H15 | 120.0° | 120.0° |
| C14 | C15 | C16 | H15A | 118.8° | 120.0° |
| C14 | C15 | C16 | N17 | 179.4° | 180.0° |
| C15 | C14 | C13 | H13 | 162.4° | 60.0° |
| C15 | C14 | C13 | H13A | 39.6° | 60.0° |
| C15 | C14 | H14 | H14A | 117.2° | 120.1° |
| C14 | C15 | H15 | H15A | 118.8° | 120.1° |
| C14 | C15 | C16 | H16 | 59.5° | 60.0° |
| C14 | C15 | C16 | H16A | 59.9° | 60.0° |
| C15 | C16 | N17 | H16 | 120.0° | 120.0° |
| C15 | C16 | N17 | H16A | 120.7° | 120.1° |
| C15 | C16 | N17 | C18 | 76.2° | 180.0° |
| C16 | C15 | C14 | H14 | 61.3° | 60.1° |
| C16 | C15 | C14 | H14A | 61.8° | 60.0° |
| C16 | C15 | H15 | H15A | 118.8° | 120.0° |
| C15 | C16 | H16 | H16A | 120.7° | 120.0° |
| C15 | C16 | N17 | HN17 | 103.8° | 0.0° |
| C16 | N17 | C18 | HN17 | 180.0° | 180.0° |
| C16 | N17 | C18 | C19 | 177.5° | 180.0° |
| C16 | N17 | C18 | O28 | 0.1° | 0.0° |
| N17 | C16 | C15 | H15 | 60.6° | 60.0° |
| N17 | C16 | C15 | H15A | 60.7° | 60.0° |
| N17 | C16 | H16 | H16A | 120.7° | 120.0° |
| N17 | C18 | C19 | O28 | 177.6° | 180.0° |
| N17 | C18 | C19 | C20 | 85.4° | 65.0° |
| N17 | C18 | C19 | O27 | 33.6° | 175.0° |
| C18 | N17 | C16 | H16 | 163.8° | 60.0° |
| C18 | N17 | C16 | H16A | 44.5° | 60.0° |
| N17 | C18 | C19 | H19 | 152.5° | 55.0° |
| C18 | C19 | C20 | O27 | 119.9° | 120.0° |
| C18 | C19 | C20 | H19 | 121.3° | 119.9° |
| C18 | C19 | O27 | H19 | 121.4° | 120.0° |
| C18 | C19 | C20 | C21 | 60.4° | 65.0° |
| C18 | C19 | C20 | C23 | 179.4° | 175.0° |
| C19 | C18 | N17 | HN17 | 2.5° | 0.0° |
| C18 | C19 | C20 | H20 | 62.6° | 55.0° |
| C18 | C19 | O27 | HO27 | 62.4° | 60.0° |
| O28 | C18 | C19 | C20 | 92.2° | 115.0° |
| O28 | C18 | C19 | O27 | 148.8° | 5.0° |
| O28 | C18 | N17 | HN17 | 179.9° | 180.0° |
| O28 | C18 | C19 | H19 | 29.9° | 125.0° |
| C20 | C19 | O27 | H19 | 122.2° | 120.0° |
| C19 | C20 | C21 | C23 | 126.4° | 120.0° |
| C19 | C20 | C21 | H20 | 116.3° | 120.1° |
| C19 | C20 | C23 | H20 | 115.9° | 120.0° |
| C19 | C20 | C21 | O22 | 141.2° | 120.0° |
| C19 | C20 | C23 | C24 | 178.6° | 180.0° |
| C19 | C20 | C23 | C26 | 57.9° | 60.0° |
| C19 | C20 | C21 | H21 | 38.8° | 59.9° |
| C19 | C20 | C23 | H23 | 60.4° | 60.0° |
| C20 | C19 | O27 | HO27 | 54.0° | 60.0° |
| O27 | C19 | C20 | C21 | 59.5° | 55.0° |
| O27 | C19 | C20 | C23 | 60.7° | 65.0° |
| O27 | C19 | C20 | H20 | 177.5° | 175.0° |
| C21 | C20 | C23 | H20 | 123.1° | 120.0° |
| C20 | C21 | O22 | H21 | 180.0° | 179.9° |
| C21 | C20 | C23 | C24 | 60.3° | 60.0° |
| C21 | C20 | C23 | C26 | 179.0° | 180.0° |
| C21 | C20 | C19 | H19 | 178.3° | 175.0° |
| C21 | C20 | C23 | H23 | 60.6° | 60.0° |
| C23 | C20 | C21 | O22 | 92.4° | 120.0° |
| C20 | C23 | C24 | C26 | 120.8° | 120.0° |
| C20 | C23 | C24 | H23 | 120.8° | 120.0° |
| C20 | C23 | C26 | H23 | 120.8° | 120.0° |
| C20 | C23 | C24 | C25 | 179.7° | 175.0° |
| C23 | C20 | C19 | H19 | 58.1° | 55.1° |
| C23 | C20 | C21 | H21 | 87.6° | 60.0° |
| C20 | C23 | C24 | H24 | 60.3° | 65.0° |
| C20 | C23 | C24 | H24A | 62.7° | 55.0° |
| C20 | C23 | C26 | H26 | 136.7° | 180.0° |
| C20 | C23 | C26 | H26A | 16.8° | 60.0° |
| C20 | C23 | C26 | H26B | 103.3° | 60.0° |
| O22 | C21 | C20 | H20 | 24.9° | 0.0° |
| C24 | C23 | C26 | H23 | 120.9° | 120.0° |
| C23 | C24 | C25 | H24 | 120.0° | 120.0° |
| C23 | C24 | C25 | H24A | 117.0° | 120.0° |
| C24 | C23 | C20 | H20 | 62.8° | 60.0° |
| C23 | C24 | H24 | H24A | 117.3° | 120.0° |
| C23 | C24 | C25 | H25 | 97.1° | 180.0° |
| C23 | C24 | C25 | H25A | 22.9° | 60.0° |
| C23 | C24 | C25 | H25B | 142.9° | 60.0° |
| C24 | C23 | C26 | H26 | 105.1° | 60.0° |
| C24 | C23 | C26 | H26A | 135.0° | 180.0° |
| C24 | C23 | C26 | H26B | 15.0° | 60.0° |
| C26 | C23 | C24 | C25 | 59.5° | 65.0° |
| C26 | C23 | C20 | H20 | 57.9° | 60.0° |
| C26 | C23 | C24 | H24 | 60.5° | 55.0° |
| C26 | C23 | C24 | H24A | 176.5° | 175.0° |
| C23 | C26 | H26 | H26A | 120.0° | 120.1° |
| C23 | C26 | H26 | H26B | 120.0° | 120.0° |
| C23 | C26 | H26A | H26B | 120.0° | 120.0° |
| C25 | C24 | C23 | H23 | 58.9° | 55.0° |
| C25 | C24 | H24 | H24A | 117.3° | 120.0° |
| C24 | C25 | H25 | H25A | 120.0° | 120.0° |
| C24 | C25 | H25 | H25B | 120.0° | 119.9° |
| C24 | C25 | H25A | H25B | 120.0° | 120.0° |
| C29 | O30 | C31 | C32 | 178.9° | 179.9° |
| O30 | C29 | C12 | H12 | 130.5° | 60.0° |
| C29 | O30 | C31 | H31 | 58.9° | 60.0° |
| C29 | O30 | C31 | H31A | 58.2° | 60.0° |
| O38 | C29 | O30 | C31 | 0.2° | 0.1° |
| O38 | C29 | C12 | H12 | 48.0° | 120.0° |
| O30 | C31 | C32 | H31 | 120.0° | 120.0° |
| O30 | C31 | C32 | H31A | 123.0° | 120.1° |
| O30 | C31 | C32 | C33 | 80.7° | 90.0° |
| O30 | C31 | C32 | C37 | 98.7° | 90.3° |
| O30 | C31 | H31 | H31A | 123.4° | 120.0° |
| C31 | C32 | C33 | C37 | 179.4° | 179.8° |
| C31 | C32 | C33 | C34 | 179.6° | 180.0° |
| C31 | C32 | C37 | C36 | 179.6° | 179.8° |
| C32 | C31 | H31 | H31A | 123.4° | 120.0° |
| C31 | C32 | C33 | H33 | 0.4° | 0.0° |
| C31 | C32 | C37 | H37 | 0.4° | 0.1° |
| C32 | C33 | C34 | H33 | 180.0° | 180.0° |
| C32 | C33 | C34 | C35 | 0.1° | 0.0° |
| C33 | C32 | C37 | C36 | 0.1° | 0.4° |
| C33 | C32 | C31 | H31 | 39.3° | 30.0° |
| C33 | C32 | C31 | H31A | 156.3° | 150.0° |
| C32 | C33 | C34 | H34 | 179.9° | 180.0° |
| C33 | C32 | C37 | H37 | 179.9° | 179.7° |
| C37 | C32 | C33 | C34 | 0.1° | 0.2° |
| C32 | C37 | C36 | C35 | 0.0° | 0.4° |
| C32 | C37 | C36 | H37 | 180.0° | 179.9° |
| C37 | C32 | C31 | H31 | 141.3° | 149.7° |
| C37 | C32 | C31 | H31A | 24.2° | 29.8° |
| C37 | C32 | C33 | H33 | 179.8° | 179.7° |
| C32 | C37 | C36 | H36 | 180.0° | 179.7° |
| C33 | C34 | C35 | H34 | 180.0° | 180.0° |
| C33 | C34 | C35 | C36 | 0.2° | 0.0° |
| C33 | C34 | C35 | H35 | 179.8° | 179.9° |
| C34 | C35 | C36 | H35 | 180.0° | 180.0° |
| C34 | C35 | C36 | C37 | 0.2° | 0.2° |
| C35 | C34 | C33 | H33 | 180.0° | 180.0° |
| C34 | C35 | C36 | H36 | 179.8° | 179.9° |
| C35 | C36 | C37 | H36 | 180.0° | 179.9° |
| C36 | C35 | C34 | H34 | 179.7° | 180.0° |
| C35 | C36 | C37 | H37 | 179.9° | 179.7° |
| C37 | C36 | C35 | H35 | 179.8° | 179.9° |
| C42 | C43 | C1 | H1 | 179.3° | 179.6° |
| H1 | C1 | C2 | H2 | 0.7° | 0.3° |
| H1 | C1 | C43 | H43 | 0.7° | 0.3° |
| H2 | C2 | C3 | H3 | 0.7° | 0.0° |
| HN8 | N8 | C9 | H9 | 76.9° | 145.0° |
| H9 | C9 | C40 | H40 | 120.7° | 180.0° |
| H9 | C9 | C40 | H40A | 119.4° | 60.1° |
| H9 | C9 | C40 | H40B | 0.7° | 60.0° |
| HN11 | N11 | C12 | H12 | 120.9° | 145.0° |
| H12 | C12 | C13 | H13 | 94.9° | 174.9° |
| H12 | C12 | C13 | H13A | 142.3° | 65.1° |
| H13 | C13 | C14 | H14 | 77.6° | 180.0° |
| H13 | C13 | C14 | H14A | 45.5° | 60.0° |
| H13A | C13 | C14 | H14 | 159.6° | 60.0° |
| H13A | C13 | C14 | H14A | 77.3° | 180.0° |
| H14 | C14 | C15 | H15 | 178.7° | 180.0° |
| H14 | C14 | C15 | H15A | 57.4° | 59.9° |
| H14A | C14 | C15 | H15 | 58.2° | 59.9° |
| H14A | C14 | C15 | H15A | 179.5° | 180.0° |
| H15 | C15 | C16 | H16 | 179.5° | 180.0° |
| H15 | C15 | C16 | H16A | 60.1° | 60.0° |
| H15A | C15 | C16 | H16 | 59.3° | 60.0° |
| H15A | C15 | C16 | H16A | 178.6° | 180.0° |
| H16 | C16 | N17 | HN17 | 16.2° | 120.0° |
| H16A | C16 | N17 | HN17 | 135.5° | 120.0° |
| H19 | C19 | C20 | H20 | 58.7° | 64.9° |
| H19 | C19 | O27 | HO27 | 176.2° | 180.0° |
| H20 | C20 | C21 | H21 | 155.1° | 180.0° |
| H20 | C20 | C23 | H23 | 176.3° | 180.0° |
| H23 | C23 | C24 | H24 | 178.9° | 175.1° |
| H23 | C23 | C24 | H24A | 58.1° | 65.0° |
| H23 | C23 | C26 | H26 | 15.9° | 60.1° |
| H23 | C23 | C26 | H26A | 104.1° | 60.0° |
| H23 | C23 | C26 | H26B | 135.9° | 179.9° |
| H24 | C24 | C25 | H25 | 142.9° | 60.0° |
| H24 | C24 | C25 | H25A | 97.1° | 180.0° |
| H24 | C24 | C25 | H25B | 22.9° | 60.0° |
| H24A | C24 | C25 | H25 | 19.9° | 60.0° |
| H24A | C24 | C25 | H25A | 139.9° | 60.0° |
| H24A | C24 | C25 | H25B | 100.1° | 179.9° |
| H25 | C25 | H25A | H25B | 120.0° | 120.0° |
| H26 | C26 | H26A | H26B | 120.0° | 120.0° |
| H33 | C33 | C34 | H34 | 0.1° | 0.0° |
| H34 | C34 | C35 | H35 | 0.3° | 0.1° |
| H35 | C35 | C36 | H36 | 0.2° | 0.0° |
| H36 | C36 | C37 | H37 | 0.1° | 0.2° |
| H40 | C40 | H40A | H40B | 120.0° | 120.1° |
| H42 | C42 | C43 | H43 | 0.7° | 0.1° |
