A1JO8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | sing | 1.43Å | 1.42Å | |
| O | C1 | sing | 1.43Å | 1.41Å | |
| C1 | C2 | sing | 1.53Å | 1.49Å | |
| C2 | O1 | sing | 1.43Å | 1.42Å | |
| O1 | C3 | sing | 1.43Å | 1.42Å | |
| C3 | C4 | sing | 1.53Å | 1.49Å | |
| C4 | O2 | sing | 1.43Å | 1.45Å | |
| O2 | C5 | sing | 1.36Å | 1.35Å | |
| C5 | N | doub | 1.31Å | 1.31Å | Aromatic |
| N | O3 | sing | 1.21Å | 1.42Å | Aromatic |
| O3 | C6 | sing | 1.34Å | 1.35Å | Aromatic |
| C7 | C6 | doub | 1.35Å | 1.34Å | Aromatic |
| C5 | C7 | sing | 1.42Å | 1.40Å | Aromatic |
| C6 | C8 | sing | 1.51Å | 1.49Å | |
| C9 | C8 | sing | 1.53Å | 1.55Å | |
| C10 | C9 | sing | 1.53Å | 1.52Å | |
| C11 | C9 | sing | 1.53Å | 1.52Å | |
| C8 | C12 | sing | 1.51Å | 1.52Å | |
| O4 | C12 | doub | 1.21Å | 1.22Å | |
| C12 | N1 | sing | 1.35Å | 1.34Å | |
| N1 | C13 | sing | 1.47Å | 1.46Å | |
| C13 | C14 | sing | 1.55Å | 1.52Å | |
| O5 | C14 | sing | 1.43Å | 1.43Å | |
| C14 | C15 | sing | 1.55Å | 1.52Å | |
| C15 | C16 | sing | 1.54Å | 1.54Å | |
| N1 | C16 | sing | 1.47Å | 1.47Å | |
| C16 | C17 | sing | 1.51Å | 1.53Å | |
| C17 | O6 | doub | 1.21Å | 1.23Å | |
| N2 | C17 | sing | 1.35Å | 1.34Å | |
| C18 | N2 | sing | 1.46Å | 1.46Å | |
| C19 | C18 | sing | 1.53Å | 1.52Å | |
| C20 | C18 | sing | 1.51Å | 1.52Å | |
| C20 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C22 | C23 | doub | 1.39Å | 1.39Å | Aromatic |
| C23 | C24 | sing | 1.39Å | 1.39Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.38Å | Aromatic |
| C25 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| N3 | C23 | sing | 1.40Å | 1.44Å | |
| N3 | C26 | sing | 1.37Å | 1.39Å | Aromatic |
| C26 | C27 | doub | 1.35Å | 1.35Å | Aromatic |
| C27 | N4 | sing | 1.34Å | 1.38Å | Aromatic |
| N4 | C28 | doub | 1.30Å | 1.32Å | Aromatic |
| C28 | N3 | sing | 1.36Å | 1.37Å | Aromatic |
| C29 | C28 | sing | 1.51Å | 1.49Å | |
| C4 | H13 | sing | 1.09Å | 1.10Å | |
| C4 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H1 | sing | 1.09Å | 1.10Å | |
| C11 | H20 | sing | 1.09Å | 1.10Å | |
| C11 | H21 | sing | 1.09Å | 1.10Å | |
| C11 | H22 | sing | 1.09Å | 1.10Å | |
| C7 | H15 | sing | 1.08Å | 1.08Å | |
| C8 | H | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| C10 | H17 | sing | 1.09Å | 1.10Å | |
| C10 | H18 | sing | 1.09Å | 1.10Å | |
| C10 | H19 | sing | 1.09Å | 1.10Å | |
| C13 | H23 | sing | 1.09Å | 1.10Å | |
| C13 | H24 | sing | 1.09Å | 1.10Å | |
| N2 | H28 | sing | 0.97Å | 1.00Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H12 | sing | 1.09Å | 1.10Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| C | H5 | sing | 1.09Å | 1.10Å | |
| C | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H26 | sing | 1.09Å | 1.10Å | |
| C15 | H27 | sing | 1.09Å | 1.10Å | |
| C16 | H2 | sing | 1.09Å | 1.10Å | |
| C18 | H3 | sing | 1.09Å | 1.10Å | |
| C19 | H29 | sing | 1.09Å | 1.10Å | |
| C19 | H30 | sing | 1.09Å | 1.10Å | |
| C19 | H31 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å | |
| C21 | H32 | sing | 1.08Å | 1.08Å | |
| C22 | H33 | sing | 1.08Å | 1.08Å | |
| C24 | H34 | sing | 1.08Å | 1.08Å | |
| C25 | H35 | sing | 1.08Å | 1.08Å | |
| C26 | H36 | sing | 1.08Å | 1.08Å | |
| C27 | H37 | sing | 1.08Å | 1.08Å | |
| C29 | H38 | sing | 1.09Å | 1.10Å | |
| C29 | H39 | sing | 1.09Å | 1.10Å | |
| C29 | H40 | sing | 1.09Å | 1.10Å | |
| O5 | H25 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | O | C1 | 112.3° | 114.0° |
| O | C | H4 | 109.5° | 109.4° |
| O | C | H5 | 109.4° | 109.5° |
| O | C | H6 | 109.5° | 109.5° |
| O | C1 | C2 | 110.8° | 109.5° |
| O | C1 | H7 | 109.1° | 109.5° |
| O | C1 | H8 | 109.1° | 109.5° |
| C1 | C2 | O1 | 109.5° | 109.5° |
| C2 | C1 | H7 | 109.1° | 109.5° |
| C2 | C1 | H8 | 109.2° | 109.5° |
| C1 | C2 | H10 | 109.5° | 109.5° |
| C1 | C2 | H9 | 109.4° | 109.4° |
| C2 | O1 | C3 | 112.9° | 114.0° |
| O1 | C2 | H10 | 109.5° | 109.5° |
| O1 | C2 | H9 | 109.5° | 109.5° |
| O1 | C3 | C4 | 109.8° | 109.4° |
| O1 | C3 | H11 | 109.4° | 109.5° |
| O1 | C3 | H12 | 109.4° | 109.5° |
| C3 | C4 | O2 | 108.4° | 109.5° |
| C3 | C4 | H13 | 109.7° | 109.5° |
| C3 | C4 | H14 | 109.7° | 109.5° |
| C4 | C3 | H11 | 109.4° | 109.4° |
| C4 | C3 | H12 | 109.4° | 109.5° |
| C4 | O2 | C5 | 116.7° | 117.0° |
| O2 | C4 | H13 | 109.8° | 109.4° |
| O2 | C4 | H14 | 109.7° | 109.5° |
| O2 | C5 | N | 123.6° | 126.9° |
| O2 | C5 | C7 | 124.4° | 126.9° |
| C5 | N | O3 | 104.8° | 111.5° |
| N | C5 | C7 | 112.0° | 106.3° |
| N | O3 | C6 | 108.2° | 111.7° |
| O3 | C6 | C7 | 109.9° | 106.6° |
| O3 | C6 | C8 | 117.2° | 126.7° |
| C6 | C7 | C5 | 105.1° | 104.0° |
| C7 | C6 | C8 | 132.9° | 126.7° |
| C6 | C7 | H15 | 127.5° | 128.0° |
| C5 | C7 | H15 | 127.5° | 128.0° |
| C6 | C8 | C9 | 117.5° | 109.5° |
| C6 | C8 | C12 | 107.4° | 109.5° |
| C6 | C8 | H | 107.2° | 109.5° |
| C8 | C9 | C10 | 111.0° | 109.5° |
| C8 | C9 | C11 | 111.4° | 109.5° |
| C9 | C8 | C12 | 110.8° | 109.5° |
| C9 | C8 | H | 106.6° | 109.4° |
| C8 | C9 | H16 | 107.7° | 109.5° |
| C10 | C9 | C11 | 110.5° | 109.5° |
| C10 | C9 | H16 | 108.0° | 109.5° |
| C9 | C10 | H17 | 109.5° | 109.4° |
| C9 | C10 | H18 | 109.5° | 109.4° |
| C9 | C10 | H19 | 109.5° | 109.4° |
| C9 | C11 | H20 | 109.5° | 109.4° |
| C9 | C11 | H21 | 109.5° | 109.5° |
| C9 | C11 | H22 | 109.5° | 109.5° |
| C11 | C9 | H16 | 108.1° | 109.5° |
| C8 | C12 | O4 | 120.3° | 120.0° |
| C8 | C12 | N1 | 118.2° | 120.0° |
| C12 | C8 | H | 106.9° | 109.5° |
| O4 | C12 | N1 | 121.5° | 120.0° |
| C12 | N1 | C13 | 126.9° | 125.6° |
| C12 | N1 | C16 | 120.8° | 125.7° |
| N1 | C13 | C14 | 102.6° | 104.9° |
| C13 | N1 | C16 | 112.3° | 108.7° |
| N1 | C13 | H23 | 111.2° | 110.3° |
| N1 | C13 | H24 | 111.2° | 110.5° |
| C13 | C14 | O5 | 110.9° | 111.0° |
| C13 | C14 | C15 | 103.2° | 101.6° |
| C13 | C14 | H1 | 110.4° | 111.0° |
| C14 | C13 | H23 | 111.2° | 110.4° |
| C14 | C13 | H24 | 111.2° | 110.4° |
| O5 | C14 | C15 | 109.9° | 111.0° |
| O5 | C14 | H1 | 111.8° | 110.9° |
| C14 | O5 | H25 | 109.5° | 114.0° |
| C14 | C15 | C16 | 104.6° | 102.9° |
| C15 | C14 | H1 | 110.4° | 111.0° |
| C14 | C15 | H26 | 110.7° | 110.7° |
| C14 | C15 | H27 | 110.7° | 110.8° |
| C15 | C16 | N1 | 103.6° | 107.3° |
| C15 | C16 | C17 | 109.7° | 109.9° |
| C16 | C15 | H26 | 110.7° | 110.7° |
| C16 | C15 | H27 | 110.7° | 110.7° |
| C15 | C16 | H2 | 109.8° | 109.9° |
| N1 | C16 | C17 | 112.7° | 109.8° |
| N1 | C16 | H2 | 110.9° | 109.9° |
| C16 | C17 | O6 | 120.9° | 120.0° |
| C16 | C17 | N2 | 115.8° | 120.0° |
| C17 | C16 | H2 | 110.0° | 110.0° |
| O6 | C17 | N2 | 123.3° | 120.0° |
| C17 | N2 | C18 | 122.9° | 120.0° |
| C17 | N2 | H28 | 118.5° | 120.0° |
| N2 | C18 | C19 | 109.2° | 109.5° |
| N2 | C18 | C20 | 109.8° | 109.5° |
| C18 | N2 | H28 | 118.6° | 120.0° |
| N2 | C18 | H3 | 108.9° | 109.4° |
| C19 | C18 | C20 | 112.4° | 109.5° |
| C19 | C18 | H3 | 108.2° | 109.5° |
| C18 | C19 | H29 | 109.5° | 109.5° |
| C18 | C19 | H30 | 109.5° | 109.5° |
| C18 | C19 | H31 | 109.5° | 109.4° |
| C18 | C20 | C21 | 121.3° | 120.0° |
| C18 | C20 | C25 | 120.4° | 119.9° |
| C20 | C18 | H3 | 108.3° | 109.4° |
| C20 | C21 | C22 | 121.1° | 120.0° |
| C21 | C20 | C25 | 118.3° | 120.2° |
| C20 | C21 | H32 | 119.4° | 120.0° |
| C21 | C22 | C23 | 119.9° | 119.9° |
| C22 | C21 | H32 | 119.5° | 120.0° |
| C21 | C22 | H33 | 120.0° | 120.0° |
| C22 | C23 | C24 | 119.4° | 119.9° |
| C22 | C23 | N3 | 120.4° | 120.1° |
| C23 | C22 | H33 | 120.0° | 120.0° |
| C23 | C24 | C25 | 120.1° | 119.9° |
| C24 | C23 | N3 | 120.1° | 120.0° |
| C23 | C24 | H34 | 120.0° | 120.0° |
| C24 | C25 | C20 | 121.2° | 120.0° |
| C25 | C24 | H34 | 120.0° | 120.1° |
| C24 | C25 | H35 | 119.4° | 120.0° |
| C20 | C25 | H35 | 119.4° | 120.0° |
| C23 | N3 | C26 | 124.5° | 126.4° |
| C23 | N3 | C28 | 128.5° | 126.5° |
| N3 | C26 | C27 | 105.7° | 106.8° |
| C26 | N3 | C28 | 107.0° | 107.0° |
| N3 | C26 | H36 | 127.1° | 126.6° |
| C26 | C27 | N4 | 110.8° | 108.2° |
| C27 | C26 | H36 | 127.1° | 126.6° |
| C26 | C27 | H37 | 124.6° | 125.9° |
| C27 | N4 | C28 | 105.9° | 109.4° |
| N4 | C27 | H37 | 124.6° | 125.9° |
| N4 | C28 | N3 | 110.6° | 108.6° |
| N4 | C28 | C29 | 125.0° | 125.7° |
| N3 | C28 | C29 | 124.4° | 125.7° |
| C28 | C29 | H38 | 109.5° | 109.5° |
| C28 | C29 | H39 | 109.5° | 109.5° |
| C28 | C29 | H40 | 109.5° | 109.5° |
| H13 | C4 | H14 | 109.5° | 109.5° |
| H20 | C11 | H21 | 109.5° | 109.4° |
| H20 | C11 | H22 | 109.4° | 109.5° |
| H21 | C11 | H22 | 109.4° | 109.5° |
| H17 | C10 | H18 | 109.4° | 109.5° |
| H17 | C10 | H19 | 109.5° | 109.5° |
| H18 | C10 | H19 | 109.5° | 109.5° |
| H23 | C13 | H24 | 109.4° | 110.3° |
| H11 | C3 | H12 | 109.5° | 109.5° |
| H4 | C | H5 | 109.5° | 109.4° |
| H4 | C | H6 | 109.5° | 109.5° |
| H5 | C | H6 | 109.5° | 109.4° |
| H7 | C1 | H8 | 109.5° | 109.5° |
| H26 | C15 | H27 | 109.4° | 110.8° |
| H29 | C19 | H30 | 109.4° | 109.5° |
| H29 | C19 | H31 | 109.4° | 109.5° |
| H30 | C19 | H31 | 109.4° | 109.5° |
| H10 | C2 | H9 | 109.4° | 109.5° |
| H38 | C29 | H39 | 109.4° | 109.4° |
| H38 | C29 | H40 | 109.5° | 109.4° |
| H39 | C29 | H40 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | O | C1 | C2 | 66.2° | 180.0° |
| O | C | H4 | H5 | 120.0° | 120.0° |
| O | C | H4 | H6 | 120.0° | 120.0° |
| O | C | H5 | H6 | 120.0° | 120.0° |
| C | O | C1 | H7 | 54.0° | 60.0° |
| C | O | C1 | H8 | 173.6° | 60.0° |
| O | C1 | C2 | H7 | 120.2° | 120.0° |
| O | C1 | C2 | H8 | 120.2° | 120.0° |
| O | C1 | C2 | O1 | 178.9° | 65.0° |
| C1 | O | C | H4 | 180.0° | 180.0° |
| C1 | O | C | H5 | 60.0° | 60.0° |
| C1 | O | C | H6 | 60.0° | 60.0° |
| O | C1 | H7 | H8 | 119.4° | 120.0° |
| O | C1 | C2 | H10 | 58.9° | 175.0° |
| O | C1 | C2 | H9 | 61.0° | 55.0° |
| C1 | C2 | O1 | H10 | 120.0° | 120.0° |
| C1 | C2 | O1 | H9 | 120.0° | 120.0° |
| C1 | C2 | O1 | C3 | 162.6° | 180.0° |
| C2 | C1 | H7 | H8 | 119.4° | 120.0° |
| C1 | C2 | H10 | H9 | 119.9° | 120.0° |
| C2 | O1 | C3 | C4 | 171.8° | 180.0° |
| C2 | O1 | C3 | H11 | 68.2° | 60.1° |
| C2 | O1 | C3 | H12 | 51.7° | 60.0° |
| O1 | C2 | C1 | H7 | 60.9° | 55.0° |
| O1 | C2 | C1 | H8 | 58.7° | 175.0° |
| O1 | C2 | H10 | H9 | 120.0° | 120.0° |
| O1 | C3 | C4 | H11 | 120.0° | 120.0° |
| O1 | C3 | C4 | H12 | 120.1° | 120.0° |
| O1 | C3 | C4 | O2 | 61.5° | 65.1° |
| O1 | C3 | C4 | H13 | 58.3° | 175.0° |
| O1 | C3 | C4 | H14 | 178.7° | 55.0° |
| O1 | C3 | H11 | H12 | 119.8° | 120.1° |
| C3 | O1 | C2 | H10 | 77.4° | 60.0° |
| C3 | O1 | C2 | H9 | 42.6° | 60.1° |
| C3 | C4 | O2 | H13 | 119.8° | 119.9° |
| C3 | C4 | O2 | H14 | 119.8° | 120.1° |
| C3 | C4 | O2 | C5 | 143.9° | 180.0° |
| C3 | C4 | H13 | H14 | 120.5° | 120.1° |
| C4 | C3 | H11 | H12 | 119.8° | 120.0° |
| C4 | O2 | C5 | N | 152.2° | 0.0° |
| C4 | O2 | C5 | C7 | 27.8° | 179.8° |
| O2 | C4 | H13 | H14 | 120.5° | 120.0° |
| O2 | C4 | C3 | H11 | 178.4° | 175.0° |
| O2 | C4 | C3 | H12 | 58.6° | 54.9° |
| O2 | C5 | N | C7 | 180.0° | 179.8° |
| O2 | C5 | N | O3 | 179.9° | 179.8° |
| O2 | C5 | C7 | C6 | 179.8° | 179.8° |
| C5 | O2 | C4 | H13 | 24.1° | 60.0° |
| C5 | O2 | C4 | H14 | 96.2° | 60.0° |
| O2 | C5 | C7 | H15 | 0.2° | 0.2° |
| C5 | N | O3 | C6 | 0.1° | 0.0° |
| N | C5 | C7 | C6 | 0.2° | 0.0° |
| N | C5 | C7 | H15 | 179.8° | 180.0° |
| N | O3 | C6 | C7 | 0.2° | 0.0° |
| O3 | N | C5 | C7 | 0.0° | 0.0° |
| N | O3 | C6 | C8 | 179.8° | 180.0° |
| O3 | C6 | C7 | C8 | 179.4° | 180.0° |
| O3 | C6 | C7 | C5 | 0.2° | 0.0° |
| O3 | C6 | C8 | C9 | 134.4° | 60.0° |
| O3 | C6 | C8 | C12 | 99.9° | 60.0° |
| O3 | C6 | C7 | H15 | 179.7° | 180.0° |
| O3 | C6 | C8 | H | 14.6° | 180.0° |
| C6 | C7 | C5 | H15 | 180.0° | 180.0° |
| C7 | C6 | C8 | C9 | 46.2° | 120.0° |
| C7 | C6 | C8 | C12 | 79.5° | 120.0° |
| C7 | C6 | C8 | H | 166.0° | 0.0° |
| C5 | C7 | C6 | C8 | 179.7° | 180.0° |
| C6 | C8 | C9 | C12 | 123.9° | 120.0° |
| C6 | C8 | C9 | H | 120.2° | 120.0° |
| C6 | C8 | C9 | C10 | 176.2° | 175.0° |
| C6 | C8 | C9 | C11 | 52.6° | 55.0° |
| C6 | C8 | C12 | H | 114.7° | 120.0° |
| C6 | C8 | C12 | O4 | 67.5° | 93.4° |
| C6 | C8 | C12 | N1 | 112.1° | 86.7° |
| C8 | C6 | C7 | H15 | 0.3° | 0.0° |
| C6 | C8 | C9 | H16 | 65.7° | 65.0° |
| C8 | C9 | C10 | C11 | 124.1° | 120.0° |
| C8 | C9 | C10 | H16 | 117.9° | 120.0° |
| C8 | C9 | C11 | H16 | 118.2° | 120.0° |
| C9 | C8 | C12 | H | 115.7° | 120.0° |
| C9 | C8 | C12 | O4 | 62.0° | 26.6° |
| C9 | C8 | C12 | N1 | 118.4° | 153.3° |
| C8 | C9 | C11 | H20 | 180.0° | 60.0° |
| C8 | C9 | C11 | H21 | 60.0° | 180.0° |
| C8 | C9 | C11 | H22 | 60.0° | 60.0° |
| C8 | C9 | C10 | H17 | 180.0° | 175.2° |
| C8 | C9 | C10 | H18 | 60.0° | 55.2° |
| C8 | C9 | C10 | H19 | 60.0° | 64.8° |
| C10 | C9 | C11 | H16 | 118.0° | 120.0° |
| C10 | C9 | C8 | C12 | 59.9° | 65.0° |
| C10 | C9 | C11 | H20 | 56.1° | 180.0° |
| C10 | C9 | C11 | H21 | 63.9° | 60.0° |
| C10 | C9 | C11 | H22 | 176.1° | 60.0° |
| C10 | C9 | C8 | H | 56.1° | 55.0° |
| C9 | C10 | H17 | H18 | 120.0° | 119.9° |
| C9 | C10 | H17 | H19 | 120.0° | 119.9° |
| C9 | C10 | H18 | H19 | 120.0° | 119.9° |
| C11 | C9 | C8 | C12 | 176.6° | 175.0° |
| C9 | C11 | H20 | H21 | 120.0° | 120.0° |
| C9 | C11 | H20 | H22 | 120.0° | 120.0° |
| C9 | C11 | H21 | H22 | 120.0° | 120.0° |
| C11 | C9 | C8 | H | 67.5° | 65.0° |
| C11 | C9 | C10 | H17 | 55.9° | 64.8° |
| C11 | C9 | C10 | H18 | 175.9° | 175.2° |
| C11 | C9 | C10 | H19 | 64.1° | 55.2° |
| C8 | C12 | O4 | N1 | 179.6° | 179.9° |
| C8 | C12 | N1 | C13 | 0.1° | 5.6° |
| C8 | C12 | N1 | C16 | 179.5° | 174.5° |
| C12 | C8 | C9 | H16 | 58.2° | 55.0° |
| O4 | C12 | N1 | C13 | 179.7° | 174.5° |
| O4 | C12 | N1 | C16 | 0.1° | 5.4° |
| O4 | C12 | C8 | H | 177.7° | 146.6° |
| C12 | N1 | C13 | C16 | 179.6° | 179.9° |
| C12 | N1 | C13 | C14 | 155.8° | 155.8° |
| C12 | N1 | C16 | C15 | 177.6° | 178.9° |
| C12 | N1 | C16 | C17 | 64.0° | 61.7° |
| N1 | C12 | C8 | H | 2.7° | 33.3° |
| C12 | N1 | C13 | H23 | 36.9° | 85.3° |
| C12 | N1 | C13 | H24 | 85.3° | 36.9° |
| C12 | N1 | C16 | H2 | 59.8° | 59.5° |
| N1 | C13 | C14 | H23 | 118.9° | 118.9° |
| N1 | C13 | C14 | H24 | 118.9° | 119.0° |
| N1 | C13 | C14 | O5 | 82.0° | 81.1° |
| N1 | C13 | C14 | C15 | 35.6° | 37.0° |
| C13 | N1 | C16 | C15 | 2.1° | 1.0° |
| C13 | N1 | C16 | C17 | 116.4° | 118.4° |
| N1 | C13 | C14 | H1 | 153.5° | 155.0° |
| N1 | C13 | H23 | H24 | 123.2° | 122.3° |
| C13 | N1 | C16 | H2 | 119.9° | 120.5° |
| C13 | C14 | O5 | C15 | 113.5° | 112.2° |
| C13 | C14 | O5 | H1 | 123.6° | 123.9° |
| C13 | C14 | C15 | H1 | 118.0° | 118.0° |
| C13 | C14 | C15 | C16 | 35.1° | 35.5° |
| C14 | C13 | N1 | C16 | 23.9° | 24.1° |
| C14 | C13 | H23 | H24 | 123.2° | 122.2° |
| C13 | C14 | C15 | H26 | 154.3° | 153.8° |
| C13 | C14 | C15 | H27 | 84.2° | 82.9° |
| C13 | C14 | O5 | H25 | 180.0° | 67.8° |
| O5 | C14 | C15 | H1 | 123.7° | 123.9° |
| O5 | C14 | C15 | C16 | 83.2° | 82.6° |
| O5 | C14 | C13 | H23 | 36.9° | 160.0° |
| O5 | C14 | C13 | H24 | 159.1° | 37.9° |
| O5 | C14 | C15 | H26 | 36.0° | 35.7° |
| O5 | C14 | C15 | H27 | 157.6° | 159.0° |
| C14 | C15 | C16 | H26 | 119.2° | 118.3° |
| C14 | C15 | C16 | H27 | 119.3° | 118.4° |
| C14 | C15 | C16 | N1 | 20.6° | 22.3° |
| C14 | C15 | C16 | C17 | 141.2° | 141.6° |
| C15 | C14 | C13 | H23 | 154.5° | 81.8° |
| C15 | C14 | C13 | H24 | 83.3° | 156.0° |
| C14 | C15 | H26 | H27 | 122.2° | 123.3° |
| C14 | C15 | C16 | H2 | 97.8° | 97.2° |
| C15 | C14 | O5 | H25 | 66.5° | 180.0° |
| C15 | C16 | N1 | C17 | 118.5° | 119.4° |
| C15 | C16 | N1 | H2 | 117.7° | 119.5° |
| C15 | C16 | C17 | H2 | 120.9° | 121.1° |
| C15 | C16 | C17 | O6 | 83.4° | 117.8° |
| C15 | C16 | C17 | N2 | 96.0° | 62.2° |
| C16 | C15 | C14 | H1 | 153.1° | 153.6° |
| C16 | C15 | H26 | H27 | 122.2° | 123.2° |
| N1 | C16 | C17 | H2 | 124.3° | 121.1° |
| N1 | C16 | C17 | O6 | 31.4° | 0.0° |
| N1 | C16 | C17 | N2 | 149.2° | 180.0° |
| C16 | N1 | C13 | H23 | 142.8° | 94.8° |
| C16 | N1 | C13 | H24 | 95.0° | 143.0° |
| N1 | C16 | C15 | H26 | 139.9° | 140.6° |
| N1 | C16 | C15 | H27 | 98.6° | 96.2° |
| C16 | C17 | O6 | N2 | 179.4° | 180.0° |
| C16 | C17 | N2 | C18 | 178.5° | 180.0° |
| C16 | C17 | N2 | H28 | 1.5° | 0.0° |
| C17 | C16 | C15 | H26 | 99.6° | 100.1° |
| C17 | C16 | C15 | H27 | 21.9° | 23.2° |
| O6 | C17 | N2 | C18 | 0.9° | 0.0° |
| O6 | C17 | N2 | H28 | 179.1° | 180.0° |
| O6 | C17 | C16 | H2 | 155.7° | 121.1° |
| C17 | N2 | C18 | H28 | 180.0° | 180.0° |
| C17 | N2 | C18 | C19 | 147.8° | 85.0° |
| C17 | N2 | C18 | C20 | 88.5° | 155.0° |
| N2 | C17 | C16 | H2 | 24.9° | 58.9° |
| C17 | N2 | C18 | H3 | 29.9° | 35.0° |
| N2 | C18 | C19 | C20 | 122.1° | 120.1° |
| N2 | C18 | C19 | H3 | 118.4° | 120.0° |
| N2 | C18 | C20 | H3 | 118.8° | 120.0° |
| N2 | C18 | C20 | C21 | 149.2° | 140.0° |
| N2 | C18 | C20 | C25 | 29.8° | 40.3° |
| N2 | C18 | C19 | H29 | 180.0° | 180.0° |
| N2 | C18 | C19 | H30 | 60.0° | 60.0° |
| N2 | C18 | C19 | H31 | 60.0° | 60.0° |
| C19 | C18 | C20 | H3 | 119.4° | 120.0° |
| C19 | C18 | C20 | C21 | 89.1° | 100.0° |
| C19 | C18 | C20 | C25 | 91.9° | 79.8° |
| C19 | C18 | N2 | H28 | 32.2° | 95.0° |
| C18 | C19 | H29 | H30 | 120.0° | 120.0° |
| C18 | C19 | H29 | H31 | 120.0° | 120.0° |
| C18 | C19 | H30 | H31 | 120.0° | 120.0° |
| C18 | C20 | C21 | C25 | 179.0° | 179.8° |
| C18 | C20 | C21 | C22 | 179.3° | 180.0° |
| C18 | C20 | C25 | C24 | 179.5° | 179.8° |
| C20 | C18 | N2 | H28 | 91.5° | 25.0° |
| C20 | C18 | C19 | H29 | 57.9° | 60.0° |
| C20 | C18 | C19 | H30 | 177.9° | 180.0° |
| C20 | C18 | C19 | H31 | 62.1° | 60.0° |
| C18 | C20 | C21 | H32 | 0.7° | 0.0° |
| C18 | C20 | C25 | H35 | 0.5° | 0.2° |
| C20 | C21 | C22 | H32 | 180.0° | 179.9° |
| C20 | C21 | C22 | C23 | 0.6° | 0.1° |
| C21 | C20 | C25 | C24 | 0.5° | 0.5° |
| C21 | C20 | C18 | H3 | 30.4° | 20.0° |
| C20 | C21 | C22 | H33 | 179.4° | 179.9° |
| C21 | C20 | C25 | H35 | 179.5° | 180.0° |
| C21 | C22 | C23 | H33 | 180.0° | 179.9° |
| C21 | C22 | C23 | C24 | 1.3° | 0.1° |
| C22 | C21 | C20 | C25 | 0.3° | 0.2° |
| C21 | C22 | C23 | N3 | 179.7° | 180.0° |
| C22 | C23 | C24 | N3 | 178.4° | 180.0° |
| C22 | C23 | C24 | C25 | 1.1° | 0.2° |
| C22 | C23 | N3 | C26 | 123.5° | 50.0° |
| C22 | C23 | N3 | C28 | 57.1° | 129.7° |
| C23 | C22 | C21 | H32 | 179.4° | 180.0° |
| C22 | C23 | C24 | H34 | 178.9° | 180.0° |
| C23 | C24 | C25 | H34 | 180.0° | 179.8° |
| C23 | C24 | C25 | C20 | 0.2° | 0.5° |
| C24 | C23 | N3 | C26 | 54.9° | 130.0° |
| C24 | C23 | N3 | C28 | 124.5° | 50.3° |
| C24 | C23 | C22 | H33 | 178.7° | 179.9° |
| C23 | C24 | C25 | H35 | 179.8° | 180.0° |
| C24 | C25 | C20 | H35 | 180.0° | 179.6° |
| C25 | C24 | C23 | N3 | 179.5° | 179.8° |
| C25 | C20 | C18 | H3 | 148.6° | 160.2° |
| C25 | C20 | C21 | H32 | 179.7° | 179.7° |
| C20 | C25 | C24 | H34 | 179.8° | 179.8° |
| C23 | N3 | C26 | C28 | 179.5° | 179.7° |
| C23 | N3 | C26 | C27 | 179.7° | 180.0° |
| C23 | N3 | C28 | N4 | 179.8° | 179.9° |
| C23 | N3 | C28 | C29 | 0.3° | 0.0° |
| N3 | C23 | C22 | H33 | 0.3° | 0.1° |
| N3 | C23 | C24 | H34 | 0.5° | 0.0° |
| C23 | N3 | C26 | H36 | 0.3° | 0.0° |
| N3 | C26 | C27 | H36 | 180.0° | 180.0° |
| N3 | C26 | C27 | N4 | 0.1° | 0.0° |
| C26 | N3 | C28 | N4 | 0.2° | 0.4° |
| C26 | N3 | C28 | C29 | 179.8° | 179.8° |
| N3 | C26 | C27 | H37 | 179.9° | 180.0° |
| C26 | C27 | N4 | H37 | 180.0° | 180.0° |
| C26 | C27 | N4 | C28 | 0.1° | 0.2° |
| C27 | C26 | N3 | C28 | 0.2° | 0.3° |
| C27 | N4 | C28 | N3 | 0.2° | 0.4° |
| C27 | N4 | C28 | C29 | 179.9° | 179.8° |
| N4 | C27 | C26 | H36 | 179.9° | 180.0° |
| N4 | C28 | N3 | C29 | 179.9° | 179.8° |
| C28 | N4 | C27 | H37 | 180.0° | 179.7° |
| N4 | C28 | C29 | H38 | 0.0° | 89.8° |
| N4 | C28 | C29 | H39 | 120.0° | 30.1° |
| N4 | C28 | C29 | H40 | 120.0° | 150.2° |
| C28 | N3 | C26 | H36 | 179.8° | 179.8° |
| N3 | C28 | C29 | H38 | 179.9° | 90.0° |
| N3 | C28 | C29 | H39 | 59.9° | 150.1° |
| N3 | C28 | C29 | H40 | 60.1° | 30.0° |
| C28 | C29 | H38 | H39 | 120.0° | 120.0° |
| C28 | C29 | H38 | H40 | 120.0° | 120.0° |
| C28 | C29 | H39 | H40 | 120.0° | 120.1° |
| H13 | C4 | C3 | H11 | 61.7° | 55.1° |
| H13 | C4 | C3 | H12 | 178.4° | 65.0° |
| H14 | C4 | C3 | H11 | 58.6° | 65.0° |
| H14 | C4 | C3 | H12 | 61.2° | 175.0° |
| H1 | C14 | C13 | H23 | 87.6° | 36.2° |
| H1 | C14 | C13 | H24 | 34.6° | 86.0° |
| H1 | C14 | C15 | H26 | 87.7° | 88.1° |
| H1 | C14 | C15 | H27 | 33.8° | 35.1° |
| H1 | C14 | O5 | H25 | 56.4° | 56.1° |
| H20 | C11 | H21 | H22 | 119.9° | 120.0° |
| H20 | C11 | C9 | H16 | 61.8° | 60.0° |
| H21 | C11 | C9 | H16 | 178.1° | 59.9° |
| H22 | C11 | C9 | H16 | 58.2° | 180.0° |
| H | C8 | C9 | H16 | 174.1° | 175.0° |
| H16 | C9 | C10 | H17 | 62.1° | 55.2° |
| H16 | C9 | C10 | H18 | 57.9° | 64.8° |
| H16 | C9 | C10 | H19 | 177.9° | 175.2° |
| H17 | C10 | H18 | H19 | 120.0° | 120.1° |
| H28 | N2 | C18 | H3 | 150.1° | 145.0° |
| H4 | C | H5 | H6 | 120.0° | 120.0° |
| H7 | C1 | C2 | H10 | 179.1° | 65.0° |
| H7 | C1 | C2 | H9 | 59.1° | 175.0° |
| H8 | C1 | C2 | H10 | 61.3° | 55.0° |
| H8 | C1 | C2 | H9 | 178.8° | 65.0° |
| H26 | C15 | C16 | H2 | 21.4° | 21.1° |
| H27 | C15 | C16 | H2 | 142.9° | 144.4° |
| H3 | C18 | C19 | H29 | 61.6° | 60.0° |
| H3 | C18 | C19 | H30 | 58.4° | 60.0° |
| H3 | C18 | C19 | H31 | 178.4° | 180.0° |
| H29 | C19 | H30 | H31 | 119.9° | 120.0° |
| H32 | C21 | C22 | H33 | 0.5° | 0.1° |
| H34 | C24 | C25 | H35 | 0.2° | 0.2° |
| H36 | C26 | C27 | H37 | 0.1° | 0.0° |
| H38 | C29 | H39 | H40 | 120.0° | 119.9° |
