ITQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C1 | C20 | sing | 1.51Å | 1.55Å | |
| N1 | C8 | sing | 1.35Å | 1.34Å | |
| N1 | C9 | doub | 1.31Å | 1.46Å | |
| C2 | C3 | sing | 1.53Å | 1.55Å | |
| N2 | C17 | sing | 1.37Å | 1.36Å | Aromatic |
| N2 | C18 | sing | 1.39Å | 1.35Å | Aromatic |
| N2 | C21 | sing | 1.46Å | 1.53Å | |
| C3 | C4 | sing | 1.53Å | 1.56Å | |
| N3 | C19 | sing | 1.38Å | 1.34Å | Aromatic |
| N3 | C20 | sing | 1.36Å | 1.36Å | Aromatic |
| N3 | C25 | sing | 1.46Å | 1.35Å | |
| C4 | C5 | sing | 1.51Å | 1.54Å | |
| N4 | C23 | sing | 1.47Å | 1.49Å | |
| N4 | C28 | sing | 1.47Å | 1.49Å | |
| O4 | C21 | sing | 1.41Å | 1.47Å | |
| O4 | C25 | sing | 1.41Å | 1.37Å | |
| C5 | C6 | sing | 1.41Å | 1.41Å | Aromatic |
| C5 | C20 | doub | 1.35Å | 1.41Å | Aromatic |
| O5 | C8 | doub | 1.21Å | 1.24Å | |
| C6 | C7 | doub | 1.40Å | 1.42Å | Aromatic |
| C6 | C19 | sing | 1.41Å | 1.41Å | Aromatic |
| O6 | C22 | sing | 1.43Å | 1.45Å | |
| O6 | C27 | sing | 1.43Å | 1.42Å | |
| C7 | C8 | sing | 1.48Å | 1.41Å | |
| C7 | C10 | sing | 1.41Å | 1.42Å | Aromatic |
| C9 | C10 | sing | 1.47Å | 1.52Å | |
| C10 | C11 | doub | 1.40Å | 1.42Å | Aromatic |
| C11 | C12 | sing | 1.46Å | 1.41Å | Aromatic |
| C11 | C18 | sing | 1.41Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.40Å | 1.41Å | Aromatic |
| C12 | C17 | sing | 1.42Å | 1.42Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.41Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.41Å | Aromatic |
| C16 | C17 | doub | 1.39Å | 1.43Å | Aromatic |
| C18 | C19 | doub | 1.39Å | 1.42Å | Aromatic |
| C21 | C22 | sing | 1.52Å | 1.59Å | |
| C21 | C26 | sing | 1.53Å | 1.54Å | |
| C22 | C23 | sing | 1.53Å | 1.55Å | |
| C23 | C24 | sing | 1.53Å | 1.57Å | |
| C24 | C25 | sing | 1.52Å | 1.56Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| N4 | HN4 | sing | 1.01Å | 1.00Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | 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 | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| 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 | |
| C26 | H26 | sing | 1.09Å | 1.10Å | |
| C26 | H26A | sing | 1.09Å | 1.10Å | |
| C26 | H26B | sing | 1.09Å | 1.10Å | |
| C27 | H27 | sing | 1.09Å | 1.10Å | |
| C27 | H27A | sing | 1.09Å | 1.10Å | |
| C27 | H27B | sing | 1.09Å | 1.10Å | |
| C28 | H28 | sing | 1.09Å | 1.10Å | |
| C28 | H28A | sing | 1.09Å | 1.10Å | |
| C28 | H28B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C20 | 110.7° | 108.6° |
| C1 | C2 | C3 | 112.8° | 109.4° |
| C2 | C1 | H1 | 109.2° | 109.6° |
| C2 | C1 | H1A | 109.2° | 109.6° |
| C1 | C2 | H2 | 108.6° | 109.5° |
| C1 | C2 | H2A | 108.6° | 109.4° |
| C1 | C20 | N3 | 129.1° | 126.5° |
| C1 | C20 | C5 | 122.7° | 123.7° |
| C20 | C1 | H1 | 109.1° | 109.6° |
| C20 | C1 | H1A | 109.1° | 109.6° |
| C8 | N1 | C9 | 110.9° | 111.7° |
| N1 | C8 | O5 | 121.4° | 126.0° |
| N1 | C8 | C7 | 111.7° | 108.0° |
| N1 | C9 | C10 | 101.9° | 109.3° |
| N1 | C9 | H9 | 129.0° | 125.3° |
| C2 | C3 | C4 | 113.5° | 109.4° |
| C3 | C2 | H2 | 108.6° | 109.5° |
| C3 | C2 | H2A | 108.6° | 109.5° |
| C2 | C3 | H3 | 108.4° | 109.5° |
| C2 | C3 | H3A | 108.4° | 109.5° |
| C17 | N2 | C18 | 109.3° | 109.1° |
| C17 | N2 | C21 | 123.4° | 126.8° |
| N2 | C17 | C12 | 107.8° | 108.9° |
| N2 | C17 | C16 | 133.1° | 130.5° |
| C18 | N2 | C21 | 127.2° | 124.1° |
| N2 | C18 | C11 | 109.8° | 109.5° |
| N2 | C18 | C19 | 131.1° | 130.4° |
| N2 | C21 | O4 | 106.8° | 112.7° |
| N2 | C21 | C22 | 109.7° | 110.5° |
| N2 | C21 | C26 | 111.7° | 107.1° |
| C3 | C4 | C5 | 112.4° | 108.6° |
| C4 | C3 | H3 | 108.4° | 109.5° |
| C4 | C3 | H3A | 108.4° | 109.5° |
| C3 | C4 | H4 | 108.7° | 109.7° |
| C3 | C4 | H4A | 108.7° | 109.6° |
| C19 | N3 | C20 | 108.9° | 108.2° |
| C19 | N3 | C25 | 119.8° | 124.4° |
| N3 | C19 | C6 | 110.3° | 107.8° |
| N3 | C19 | C18 | 126.6° | 131.4° |
| C20 | N3 | C25 | 131.3° | 127.4° |
| N3 | C20 | C5 | 108.1° | 109.8° |
| N3 | C25 | O4 | 123.8° | 112.1° |
| N3 | C25 | C24 | 117.0° | 110.7° |
| N3 | C25 | H25 | 93.0° | 107.4° |
| C4 | C5 | C6 | 128.7° | 127.4° |
| C4 | C5 | C20 | 123.5° | 124.4° |
| C5 | C4 | H4 | 108.7° | 109.6° |
| C5 | C4 | H4A | 108.8° | 109.6° |
| C23 | N4 | C28 | 113.0° | 111.0° |
| N4 | C23 | C22 | 109.2° | 109.8° |
| N4 | C23 | C24 | 115.0° | 109.7° |
| C23 | N4 | HN4 | 108.6° | 111.0° |
| N4 | C23 | H23 | 107.9° | 109.8° |
| C28 | N4 | HN4 | 108.6° | 111.0° |
| N4 | C28 | H28 | 109.5° | 109.5° |
| N4 | C28 | H28A | 109.5° | 109.4° |
| N4 | C28 | H28B | 109.5° | 109.5° |
| C21 | O4 | C25 | 106.0° | 120.9° |
| O4 | C21 | C22 | 112.4° | 112.4° |
| O4 | C21 | C26 | 109.9° | 107.1° |
| O4 | C25 | C24 | 118.4° | 112.4° |
| O4 | C25 | H25 | 92.9° | 107.5° |
| C6 | C5 | C20 | 107.8° | 108.2° |
| C5 | C6 | C7 | 137.0° | 134.9° |
| C5 | C6 | C19 | 104.9° | 105.9° |
| O5 | C8 | C7 | 126.8° | 126.0° |
| C7 | C6 | C19 | 118.1° | 119.1° |
| C6 | C7 | C8 | 135.2° | 134.5° |
| C6 | C7 | C10 | 118.1° | 120.2° |
| C6 | C19 | C18 | 123.1° | 120.8° |
| C22 | O6 | C27 | 107.4° | 114.0° |
| O6 | C22 | C21 | 116.0° | 109.5° |
| O6 | C22 | C23 | 106.7° | 109.5° |
| O6 | C22 | H22 | 107.4° | 109.5° |
| O6 | C27 | H27 | 109.5° | 109.4° |
| O6 | C27 | H27A | 109.4° | 109.5° |
| O6 | C27 | H27B | 109.5° | 109.5° |
| C8 | C7 | C10 | 106.7° | 105.2° |
| C7 | C10 | C9 | 108.7° | 105.7° |
| C7 | C10 | C11 | 123.4° | 120.3° |
| C9 | C10 | C11 | 127.8° | 134.0° |
| C10 | C9 | H9 | 129.0° | 125.4° |
| C10 | C11 | C12 | 135.7° | 134.9° |
| C10 | C11 | C18 | 118.1° | 119.4° |
| C12 | C11 | C18 | 106.2° | 105.6° |
| C11 | C12 | C13 | 133.6° | 131.7° |
| C11 | C12 | C17 | 106.9° | 106.9° |
| C11 | C18 | C19 | 119.2° | 120.1° |
| C13 | C12 | C17 | 119.5° | 121.4° |
| C12 | C13 | C14 | 120.6° | 116.8° |
| C12 | C13 | H13 | 119.7° | 121.6° |
| C12 | C17 | C16 | 119.1° | 120.5° |
| C13 | C14 | C15 | 120.4° | 121.8° |
| C14 | C13 | H13 | 119.7° | 121.6° |
| C13 | C14 | H14 | 119.8° | 119.1° |
| C14 | C15 | C16 | 119.7° | 122.2° |
| C15 | C14 | H14 | 119.8° | 119.1° |
| C14 | C15 | H15 | 120.1° | 118.9° |
| C15 | C16 | C17 | 120.6° | 117.2° |
| C16 | C15 | H15 | 120.2° | 118.9° |
| C15 | C16 | H16 | 119.7° | 121.4° |
| C17 | C16 | H16 | 119.7° | 121.4° |
| C22 | C21 | C26 | 106.4° | 106.6° |
| C21 | C22 | C23 | 114.3° | 109.4° |
| C21 | C22 | H22 | 105.8° | 109.5° |
| C21 | C26 | H26 | 109.5° | 109.5° |
| C21 | C26 | H26A | 109.5° | 109.5° |
| C21 | C26 | H26B | 109.5° | 109.5° |
| C22 | C23 | C24 | 110.5° | 108.1° |
| C23 | C22 | H22 | 106.2° | 109.5° |
| C22 | C23 | H23 | 107.1° | 109.7° |
| C23 | C24 | C25 | 107.1° | 109.4° |
| C24 | C23 | H23 | 106.9° | 109.7° |
| C23 | C24 | H24 | 110.1° | 109.5° |
| C23 | C24 | H24A | 110.0° | 109.5° |
| C25 | C24 | H24 | 110.0° | 109.5° |
| C25 | C24 | H24A | 110.1° | 109.5° |
| C24 | C25 | H25 | 92.5° | 106.5° |
| H1 | C1 | H1A | 109.5° | 109.8° |
| H2 | C2 | H2A | 109.5° | 109.5° |
| H3 | C3 | H3A | 109.5° | 109.5° |
| H4 | C4 | H4A | 109.5° | 109.8° |
| H24 | C24 | H24A | 109.5° | 109.4° |
| H26 | C26 | H26A | 109.5° | 109.5° |
| H26 | C26 | H26B | 109.5° | 109.5° |
| H26A | C26 | H26B | 109.4° | 109.5° |
| H27 | C27 | H27A | 109.5° | 109.5° |
| H27 | C27 | H27B | 109.5° | 109.5° |
| H27A | C27 | H27B | 109.5° | 109.5° |
| H28 | C28 | H28A | 109.4° | 109.5° |
| H28 | C28 | H28B | 109.5° | 109.4° |
| H28A | C28 | H28B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C20 | H1 | 120.2° | 119.7° |
| C2 | C1 | C20 | H1A | 120.2° | 119.7° |
| C1 | C2 | C3 | H2 | 120.5° | 120.0° |
| C1 | C2 | C3 | H2A | 120.5° | 119.9° |
| C1 | C2 | C3 | C4 | 57.9° | 70.2° |
| C2 | C1 | C20 | N3 | 160.3° | 162.9° |
| C2 | C1 | C20 | C5 | 19.8° | 16.9° |
| C2 | C1 | H1 | H1A | 119.4° | 120.4° |
| C1 | C2 | H2 | H2A | 118.5° | 120.0° |
| C1 | C2 | C3 | H3 | 178.5° | 49.8° |
| C1 | C2 | C3 | H3A | 62.7° | 169.9° |
| C20 | C1 | C2 | C3 | 47.8° | 50.3° |
| C1 | C20 | N3 | C19 | 180.0° | 179.6° |
| C1 | C20 | N3 | C5 | 179.9° | 179.8° |
| C1 | C20 | N3 | C25 | 1.6° | 0.2° |
| C1 | C20 | C5 | C4 | 0.4° | 0.1° |
| C1 | C20 | C5 | C6 | 179.8° | 180.0° |
| C20 | C1 | H1 | H1A | 119.4° | 120.5° |
| C20 | C1 | C2 | H2 | 72.7° | 170.4° |
| C20 | C1 | C2 | H2A | 168.3° | 69.6° |
| N1 | C8 | O5 | C7 | 176.7° | 179.9° |
| N1 | C8 | C7 | C6 | 176.2° | 180.0° |
| N1 | C8 | C7 | C10 | 1.5° | 0.0° |
| C8 | N1 | C9 | C10 | 2.7° | 0.1° |
| C8 | N1 | C9 | H9 | 177.3° | 179.9° |
| C9 | N1 | C8 | O5 | 179.9° | 180.0° |
| C9 | N1 | C8 | C7 | 2.7° | 0.0° |
| N1 | C9 | C10 | C7 | 1.8° | 0.1° |
| N1 | C9 | C10 | H9 | 180.0° | 179.9° |
| N1 | C9 | C10 | C11 | 177.4° | 179.9° |
| C2 | C3 | C4 | H3 | 120.6° | 119.9° |
| C2 | C3 | C4 | H3A | 120.6° | 120.0° |
| C2 | C3 | C4 | C5 | 35.5° | 49.7° |
| C3 | C2 | C1 | H1 | 72.4° | 170.0° |
| C3 | C2 | C1 | H1A | 168.0° | 69.4° |
| C3 | C2 | H2 | H2A | 118.4° | 120.0° |
| C2 | C3 | H3 | H3A | 118.1° | 120.0° |
| C2 | C3 | C4 | H4 | 84.9° | 169.4° |
| C2 | C3 | C4 | H4A | 156.0° | 70.0° |
| C17 | N2 | C18 | C21 | 179.8° | 179.8° |
| C17 | N2 | C21 | O4 | 145.3° | 149.3° |
| N2 | C17 | C12 | C11 | 0.4° | 0.3° |
| C17 | N2 | C18 | C11 | 0.0° | 0.5° |
| N2 | C17 | C12 | C13 | 179.2° | 179.7° |
| N2 | C17 | C12 | C16 | 179.0° | 180.0° |
| N2 | C17 | C16 | C15 | 178.9° | 179.8° |
| C17 | N2 | C18 | C19 | 179.8° | 179.6° |
| C17 | N2 | C21 | C22 | 92.6° | 84.0° |
| C17 | N2 | C21 | C26 | 25.1° | 31.8° |
| N2 | C17 | C16 | H16 | 1.1° | 0.2° |
| N2 | C18 | C19 | N3 | 0.1° | 0.1° |
| C18 | N2 | C21 | O4 | 35.0° | 30.4° |
| N2 | C18 | C19 | C6 | 179.6° | 179.9° |
| N2 | C18 | C11 | C10 | 179.5° | 179.4° |
| N2 | C18 | C11 | C12 | 0.2° | 0.6° |
| N2 | C18 | C11 | C19 | 179.9° | 179.9° |
| C18 | N2 | C17 | C12 | 0.3° | 0.2° |
| C18 | N2 | C17 | C16 | 179.0° | 179.8° |
| C18 | N2 | C21 | C22 | 87.1° | 96.3° |
| C18 | N2 | C21 | C26 | 155.2° | 148.0° |
| N2 | C21 | O4 | C22 | 120.4° | 125.7° |
| N2 | C21 | O4 | C26 | 121.3° | 117.5° |
| N2 | C21 | O4 | C25 | 77.5° | 80.6° |
| N2 | C21 | C22 | O6 | 10.0° | 44.0° |
| C21 | N2 | C18 | C11 | 179.7° | 179.7° |
| C21 | N2 | C17 | C12 | 179.5° | 180.0° |
| C21 | N2 | C17 | C16 | 0.7° | 0.0° |
| C21 | N2 | C18 | C19 | 0.4° | 0.2° |
| N2 | C21 | C22 | C26 | 121.0° | 116.0° |
| N2 | C21 | C22 | C23 | 134.7° | 75.9° |
| N2 | C21 | C22 | H22 | 108.9° | 164.1° |
| N2 | C21 | C26 | H26 | 180.0° | 38.8° |
| N2 | C21 | C26 | H26A | 60.0° | 158.8° |
| N2 | C21 | C26 | H26B | 60.0° | 81.2° |
| C3 | C4 | C5 | H4 | 120.4° | 119.7° |
| C3 | C4 | C5 | H4A | 120.4° | 119.7° |
| C3 | C4 | C5 | C6 | 171.9° | 163.6° |
| C3 | C4 | C5 | C20 | 7.3° | 16.4° |
| C4 | C3 | C2 | H2 | 62.6° | 169.8° |
| C4 | C3 | C2 | H2A | 178.4° | 49.8° |
| C4 | C3 | H3 | H3A | 118.2° | 120.1° |
| C3 | C4 | H4 | H4A | 118.7° | 120.5° |
| C19 | N3 | C20 | C25 | 178.4° | 179.8° |
| C19 | N3 | C25 | O4 | 45.9° | 30.5° |
| N3 | C19 | C6 | C5 | 0.3° | 0.6° |
| C19 | N3 | C20 | C5 | 0.1° | 0.3° |
| N3 | C19 | C6 | C7 | 179.6° | 179.3° |
| N3 | C19 | C6 | C18 | 179.7° | 179.9° |
| N3 | C19 | C18 | C11 | 179.8° | 180.0° |
| C19 | N3 | C25 | C24 | 124.2° | 95.8° |
| C19 | N3 | C25 | H25 | 141.4° | 148.3° |
| N3 | C20 | C5 | C4 | 179.5° | 179.9° |
| C20 | N3 | C25 | O4 | 135.8° | 149.2° |
| N3 | C20 | C5 | C6 | 0.1° | 0.1° |
| C20 | N3 | C19 | C6 | 0.2° | 0.5° |
| C20 | N3 | C19 | C18 | 179.4° | 179.3° |
| C20 | N3 | C25 | C24 | 54.0° | 84.5° |
| N3 | C20 | C1 | H1 | 79.5° | 43.2° |
| N3 | C20 | C1 | H1A | 40.1° | 77.4° |
| C20 | N3 | C25 | H25 | 40.3° | 31.5° |
| N3 | C25 | O4 | C21 | 95.0° | 80.3° |
| N3 | C25 | O4 | C24 | 170.0° | 125.4° |
| N3 | C25 | O4 | H25 | 95.5° | 117.7° |
| C25 | N3 | C20 | C5 | 178.5° | 179.9° |
| C25 | N3 | C19 | C6 | 178.9° | 179.7° |
| C25 | N3 | C19 | C18 | 0.8° | 0.5° |
| N3 | C25 | C24 | C23 | 134.2° | 75.2° |
| N3 | C25 | C24 | H25 | 94.6° | 116.4° |
| N3 | C25 | C24 | H24 | 14.6° | 44.7° |
| N3 | C25 | C24 | H24A | 106.2° | 164.7° |
| C4 | C5 | C6 | C20 | 179.3° | 180.0° |
| C4 | C5 | C6 | C7 | 0.3° | 0.6° |
| C4 | C5 | C6 | C19 | 179.6° | 179.6° |
| C5 | C4 | C3 | H3 | 156.1° | 70.2° |
| C5 | C4 | C3 | H3A | 85.1° | 169.7° |
| C5 | C4 | H4 | H4A | 118.7° | 120.5° |
| C23 | N4 | C28 | HN4 | 120.5° | 124.0° |
| N4 | C23 | C22 | O6 | 49.4° | 60.1° |
| N4 | C23 | C22 | C21 | 178.9° | 59.8° |
| N4 | C23 | C22 | C24 | 127.3° | 119.7° |
| N4 | C23 | C22 | H23 | 116.5° | 120.7° |
| N4 | C23 | C24 | H23 | 119.7° | 120.7° |
| N4 | C23 | C24 | C25 | 151.1° | 59.8° |
| N4 | C23 | C22 | H22 | 64.9° | 179.9° |
| N4 | C23 | C24 | H24 | 31.4° | 60.1° |
| N4 | C23 | C24 | H24A | 89.3° | 179.9° |
| C23 | N4 | C28 | H28 | 180.0° | 60.0° |
| C23 | N4 | C28 | H28A | 60.0° | 60.0° |
| C23 | N4 | C28 | H28B | 60.0° | 180.0° |
| C28 | N4 | C23 | C22 | 155.1° | 88.3° |
| C28 | N4 | C23 | C24 | 80.1° | 153.0° |
| C28 | N4 | C23 | H23 | 39.1° | 32.3° |
| N4 | C28 | H28 | H28A | 120.0° | 120.0° |
| N4 | C28 | H28 | H28B | 120.0° | 120.0° |
| N4 | C28 | H28A | H28B | 120.0° | 120.0° |
| O4 | C21 | C22 | O6 | 108.7° | 170.9° |
| O4 | C21 | C22 | C26 | 120.4° | 117.1° |
| O4 | C21 | C22 | C23 | 16.0° | 51.0° |
| C21 | O4 | C25 | C24 | 75.0° | 45.0° |
| O4 | C21 | C22 | H22 | 132.5° | 69.0° |
| C21 | O4 | C25 | H25 | 169.5° | 161.9° |
| O4 | C21 | C26 | H26 | 61.7° | 82.4° |
| O4 | C21 | C26 | H26A | 178.3° | 37.7° |
| O4 | C21 | C26 | H26B | 58.3° | 157.6° |
| C25 | O4 | C21 | C22 | 42.8° | 45.1° |
| C25 | O4 | C21 | C26 | 161.1° | 161.9° |
| O4 | C25 | C24 | C23 | 36.5° | 50.9° |
| O4 | C25 | C24 | H25 | 94.7° | 117.4° |
| O4 | C25 | C24 | H24 | 156.1° | 170.9° |
| O4 | C25 | C24 | H24A | 83.2° | 69.2° |
| C5 | C6 | C7 | C19 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 1.9° | 0.6° |
| C5 | C6 | C7 | C10 | 179.3° | 179.4° |
| C5 | C6 | C19 | C18 | 179.3° | 179.3° |
| C6 | C5 | C4 | H4 | 67.6° | 43.8° |
| C6 | C5 | C4 | H4A | 51.5° | 76.7° |
| C20 | C5 | C6 | C7 | 179.7° | 179.4° |
| C20 | C5 | C6 | C19 | 0.3° | 0.4° |
| C5 | C20 | C1 | H1 | 100.4° | 136.7° |
| C5 | C20 | C1 | H1A | 140.0° | 102.8° |
| C20 | C5 | C4 | H4 | 113.1° | 136.2° |
| C20 | C5 | C4 | H4A | 127.8° | 103.3° |
| O5 | C8 | C7 | C6 | 0.8° | 0.0° |
| O5 | C8 | C7 | C10 | 178.5° | 179.9° |
| C6 | C7 | C8 | C10 | 177.6° | 179.9° |
| C6 | C7 | C10 | C9 | 178.4° | 180.0° |
| C6 | C7 | C10 | C11 | 0.8° | 0.0° |
| C7 | C6 | C19 | C18 | 0.7° | 0.8° |
| C19 | C6 | C7 | C8 | 178.2° | 179.2° |
| C19 | C6 | C7 | C10 | 0.8° | 0.7° |
| C6 | C19 | C18 | C11 | 0.6° | 0.2° |
| O6 | C22 | C21 | C23 | 124.7° | 119.9° |
| O6 | C22 | C21 | H22 | 118.8° | 120.0° |
| O6 | C22 | C21 | C26 | 131.0° | 72.0° |
| O6 | C22 | C23 | H22 | 114.3° | 120.0° |
| O6 | C22 | C23 | C24 | 77.9° | 179.8° |
| O6 | C22 | C23 | H23 | 166.0° | 60.6° |
| C22 | O6 | C27 | H27 | 180.0° | 60.0° |
| C22 | O6 | C27 | H27A | 60.0° | 60.0° |
| C22 | O6 | C27 | H27B | 60.0° | 180.0° |
| C27 | O6 | C22 | C21 | 95.3° | 150.0° |
| C27 | O6 | C22 | C23 | 136.1° | 90.1° |
| C27 | O6 | C22 | H22 | 22.6° | 29.9° |
| O6 | C27 | H27 | H27A | 120.0° | 120.0° |
| O6 | C27 | H27 | H27B | 120.0° | 120.0° |
| O6 | C27 | H27A | H27B | 120.0° | 120.0° |
| C8 | C7 | C10 | C9 | 0.3° | 0.1° |
| C8 | C7 | C10 | C11 | 178.9° | 179.9° |
| C7 | C10 | C9 | C11 | 179.2° | 180.0° |
| C7 | C10 | C11 | C12 | 179.8° | 179.4° |
| C7 | C10 | C11 | C18 | 0.7° | 0.6° |
| C7 | C10 | C9 | H9 | 178.2° | 180.0° |
| C9 | C10 | C11 | C12 | 0.7° | 0.7° |
| C9 | C10 | C11 | C18 | 178.4° | 179.4° |
| C10 | C11 | C12 | C18 | 179.1° | 180.0° |
| C10 | C11 | C12 | C13 | 0.0° | 0.5° |
| C10 | C11 | C12 | C17 | 179.5° | 179.5° |
| C10 | C11 | C18 | C19 | 0.6° | 0.5° |
| C11 | C10 | C9 | H9 | 2.6° | 0.0° |
| C11 | C12 | C13 | C17 | 179.5° | 180.0° |
| C11 | C12 | C13 | C14 | 179.8° | 179.9° |
| C11 | C12 | C17 | C16 | 179.4° | 179.8° |
| C12 | C11 | C18 | C19 | 179.9° | 179.4° |
| C11 | C12 | C13 | H13 | 0.2° | 0.0° |
| C18 | C11 | C12 | C13 | 179.1° | 179.5° |
| C18 | C11 | C12 | C17 | 0.4° | 0.5° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.8° | 0.1° |
| C13 | C12 | C17 | C16 | 0.2° | 0.2° |
| C12 | C13 | C14 | H14 | 179.2° | 180.0° |
| C17 | C12 | C13 | C14 | 0.3° | 0.1° |
| C12 | C17 | C16 | C15 | 0.2° | 0.2° |
| C17 | C12 | C13 | H13 | 179.7° | 180.0° |
| C12 | C17 | C16 | H16 | 179.8° | 179.8° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.8° | 0.1° |
| C13 | C14 | C15 | H15 | 179.2° | 179.9° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.3° | 0.0° |
| C15 | C14 | C13 | H13 | 179.2° | 179.9° |
| C14 | C15 | C16 | H16 | 179.7° | 180.0° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C16 | C15 | C14 | H14 | 179.2° | 180.0° |
| C17 | C16 | C15 | H15 | 179.7° | 179.9° |
| C21 | C22 | C23 | H22 | 116.2° | 120.0° |
| C21 | C22 | C23 | C24 | 51.6° | 59.8° |
| C21 | C22 | C23 | H23 | 64.5° | 179.5° |
| C22 | C21 | C26 | H26 | 60.3° | 157.1° |
| C22 | C21 | C26 | H26A | 59.7° | 82.9° |
| C22 | C21 | C26 | H26B | 179.7° | 37.1° |
| C26 | C21 | C22 | C23 | 104.4° | 168.1° |
| C26 | C21 | C22 | H22 | 12.1° | 48.1° |
| C21 | C26 | H26 | H26A | 120.0° | 120.0° |
| C21 | C26 | H26 | H26B | 120.0° | 120.0° |
| C21 | C26 | H26A | H26B | 120.0° | 120.0° |
| C22 | C23 | C24 | H23 | 116.2° | 119.6° |
| C22 | C23 | C24 | C25 | 27.0° | 59.8° |
| C22 | C23 | N4 | HN4 | 84.4° | 147.8° |
| C22 | C23 | C24 | H24 | 92.6° | 179.8° |
| C22 | C23 | C24 | H24A | 146.6° | 60.2° |
| C23 | C24 | C25 | H24 | 119.6° | 120.0° |
| C23 | C24 | C25 | H24A | 119.6° | 120.0° |
| C24 | C23 | N4 | HN4 | 40.4° | 29.1° |
| C24 | C23 | C22 | H22 | 167.8° | 60.2° |
| C23 | C24 | H24 | H24A | 121.1° | 120.0° |
| C23 | C24 | C25 | H25 | 131.2° | 168.3° |
| C25 | C24 | C23 | H23 | 89.2° | 179.5° |
| C25 | C24 | H24 | H24A | 121.1° | 120.0° |
| H1 | C1 | C2 | H2 | 167.1° | 69.9° |
| H1 | C1 | C2 | H2A | 48.1° | 50.1° |
| H1A | C1 | C2 | H2 | 47.5° | 50.6° |
| H1A | C1 | C2 | H2A | 71.6° | 170.6° |
| H2 | C2 | C3 | H3 | 58.0° | 70.2° |
| H2 | C2 | C3 | H3A | 176.8° | 49.8° |
| H2A | C2 | C3 | H3 | 61.0° | 169.7° |
| H2A | C2 | C3 | H3A | 57.8° | 70.2° |
| H3 | C3 | C4 | H4 | 35.7° | 49.5° |
| H3 | C3 | C4 | H4A | 83.5° | 170.0° |
| H3A | C3 | C4 | H4 | 154.5° | 70.6° |
| H3A | C3 | C4 | H4A | 35.4° | 50.0° |
| HN4 | N4 | C23 | H23 | 159.6° | 91.6° |
| HN4 | N4 | C28 | H28 | 59.5° | 176.0° |
| HN4 | N4 | C28 | H28A | 179.5° | 63.9° |
| HN4 | N4 | C28 | H28B | 60.5° | 56.1° |
| H13 | C13 | C14 | H14 | 0.8° | 0.0° |
| H14 | C14 | C15 | H15 | 0.8° | 0.0° |
| H15 | C15 | C16 | H16 | 0.3° | 0.0° |
| H22 | C22 | C23 | H23 | 51.7° | 59.5° |
| H23 | C23 | C24 | H24 | 151.1° | 60.6° |
| H23 | C23 | C24 | H24A | 30.4° | 59.4° |
| H24 | C24 | C25 | H25 | 109.2° | 71.7° |
| H24A | C24 | C25 | H25 | 11.5° | 48.3° |
| H26 | C26 | H26A | H26B | 120.0° | 120.0° |
| H27 | C27 | H27A | H27B | 120.0° | 120.0° |
| H28 | C28 | H28A | H28B | 120.0° | 120.0° |
