A1JO9
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 | 1.50Å | |
| 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 | 1.50Å | |
| 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 | 1.47Å | 1.47Å | |
| C19 | C18 | sing | 1.53Å | 1.52Å | |
| C20 | C18 | sing | 1.51Å | 1.52Å | |
| C20 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | N3 | sing | 1.32Å | 1.34Å | Aromatic |
| N3 | C22 | doub | 1.33Å | 1.34Å | Aromatic |
| C22 | C23 | sing | 1.40Å | 1.39Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.38Å | Aromatic |
| C24 | C20 | sing | 1.39Å | 1.38Å | Aromatic |
| C25 | C22 | sing | 1.48Å | 1.46Å | |
| C25 | C26 | doub | 1.35Å | 1.37Å | Aromatic |
| C27 | C26 | sing | 1.51Å | 1.49Å | |
| C26 | N4 | sing | 1.31Å | 1.38Å | Aromatic |
| N4 | C28 | doub | 1.29Å | 1.30Å | Aromatic |
| C28 | S | sing | 1.71Å | 1.72Å | Aromatic |
| S | C25 | sing | 1.76Å | 1.73Å | Aromatic |
| 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 | |
| C23 | H33 | sing | 1.08Å | 1.08Å | |
| C24 | H34 | sing | 1.08Å | 1.08Å | |
| C27 | H35 | sing | 1.09Å | 1.10Å | |
| C27 | H36 | sing | 1.09Å | 1.10Å | |
| C27 | H37 | sing | 1.09Å | 1.10Å | |
| C28 | H38 | sing | 1.08Å | 1.08Å | |
| O5 | H25 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | O | C1 | 111.8° | 114.0° |
| O | C | H4 | 109.5° | 109.5° |
| O | C | H5 | 109.5° | 109.5° |
| O | C | H6 | 109.5° | 109.5° |
| O | C1 | C2 | 110.3° | 109.4° |
| O | C1 | H7 | 109.3° | 109.5° |
| O | C1 | H8 | 109.3° | 109.5° |
| C1 | C2 | O1 | 109.7° | 109.4° |
| C2 | C1 | H7 | 109.3° | 109.5° |
| C2 | C1 | H8 | 109.2° | 109.4° |
| C1 | C2 | H10 | 109.4° | 109.5° |
| C1 | C2 | H9 | 109.4° | 109.5° |
| C2 | O1 | C3 | 113.1° | 114.0° |
| O1 | C2 | H10 | 109.4° | 109.5° |
| O1 | C2 | H9 | 109.4° | 109.5° |
| O1 | C3 | C4 | 109.9° | 109.5° |
| 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 | 109.3° | 109.4° |
| C4 | C3 | H12 | 109.4° | 109.5° |
| C4 | O2 | C5 | 116.1° | 117.0° |
| O2 | C4 | H13 | 109.7° | 109.5° |
| O2 | C4 | H14 | 109.7° | 109.4° |
| O2 | C5 | N | 124.1° | 126.9° |
| O2 | C5 | C7 | 123.9° | 126.9° |
| C5 | N | O3 | 104.7° | 111.5° |
| N | C5 | C7 | 112.0° | 106.3° |
| N | O3 | C6 | 108.3° | 111.7° |
| O3 | C6 | C7 | 109.9° | 106.5° |
| O3 | C6 | C8 | 117.4° | 126.7° |
| C6 | C7 | C5 | 105.2° | 104.0° |
| C7 | C6 | C8 | 132.7° | 126.7° |
| C6 | C7 | H15 | 127.4° | 128.0° |
| C5 | C7 | H15 | 127.4° | 128.0° |
| C6 | C8 | C9 | 111.6° | 109.5° |
| C6 | C8 | C12 | 109.6° | 109.5° |
| C6 | C8 | H | 108.5° | 109.4° |
| C8 | C9 | C10 | 110.8° | 109.4° |
| C8 | C9 | C11 | 111.6° | 109.5° |
| C9 | C8 | C12 | 111.0° | 109.5° |
| C9 | C8 | H | 107.9° | 109.5° |
| C8 | C9 | H16 | 107.7° | 109.4° |
| C10 | C9 | C11 | 110.7° | 109.5° |
| C10 | C9 | H16 | 107.9° | 109.5° |
| C9 | C10 | H17 | 109.5° | 109.4° |
| C9 | C10 | H18 | 109.4° | 109.5° |
| C9 | C10 | H19 | 109.5° | 109.5° |
| C9 | C11 | H20 | 109.5° | 109.5° |
| C9 | C11 | H21 | 109.5° | 109.5° |
| C9 | C11 | H22 | 109.5° | 109.4° |
| C11 | C9 | H16 | 108.0° | 109.5° |
| C8 | C12 | O4 | 120.1° | 119.9° |
| C8 | C12 | N1 | 118.5° | 120.0° |
| C12 | C8 | H | 108.2° | 109.5° |
| O4 | C12 | N1 | 121.4° | 120.1° |
| C12 | N1 | C13 | 127.1° | 125.7° |
| C12 | N1 | C16 | 120.6° | 125.6° |
| N1 | C13 | C14 | 102.5° | 104.9° |
| C13 | N1 | C16 | 112.3° | 108.7° |
| N1 | C13 | H23 | 111.2° | 110.4° |
| N1 | C13 | H24 | 111.2° | 110.5° |
| C13 | C14 | O5 | 110.9° | 111.0° |
| C13 | C14 | C15 | 103.1° | 101.6° |
| C13 | C14 | H1 | 110.3° | 111.0° |
| C14 | C13 | H23 | 111.2° | 110.3° |
| C14 | C13 | H24 | 111.2° | 110.4° |
| O5 | C14 | C15 | 110.2° | 111.0° |
| O5 | C14 | H1 | 111.7° | 110.9° |
| C14 | O5 | H25 | 109.5° | 113.9° |
| C14 | C15 | C16 | 104.4° | 103.0° |
| C15 | C14 | H1 | 110.3° | 111.1° |
| C14 | C15 | H26 | 110.7° | 110.7° |
| C14 | C15 | H27 | 110.7° | 110.7° |
| C15 | C16 | N1 | 103.4° | 107.3° |
| C15 | C16 | C17 | 110.1° | 109.9° |
| C16 | C15 | H26 | 110.7° | 110.7° |
| C16 | C15 | H27 | 110.7° | 110.8° |
| C15 | C16 | H2 | 109.9° | 109.8° |
| N1 | C16 | C17 | 112.1° | 109.9° |
| N1 | C16 | H2 | 111.0° | 109.9° |
| C16 | C17 | O6 | 120.5° | 120.0° |
| C16 | C17 | N2 | 116.1° | 120.0° |
| C17 | C16 | H2 | 110.1° | 110.0° |
| O6 | C17 | N2 | 123.4° | 119.9° |
| C17 | N2 | C18 | 123.4° | 120.0° |
| C17 | N2 | H28 | 118.3° | 120.0° |
| N2 | C18 | C19 | 108.7° | 109.4° |
| N2 | C18 | C20 | 111.1° | 109.5° |
| C18 | N2 | H28 | 118.3° | 120.0° |
| N2 | C18 | H3 | 109.2° | 109.4° |
| C19 | C18 | C20 | 110.9° | 109.5° |
| C19 | C18 | H3 | 108.4° | 109.5° |
| C18 | C19 | H29 | 109.5° | 109.4° |
| C18 | C19 | H30 | 109.4° | 109.5° |
| C18 | C19 | H31 | 109.5° | 109.5° |
| C18 | C20 | C21 | 121.4° | 120.3° |
| C18 | C20 | C24 | 121.9° | 120.3° |
| C20 | C18 | H3 | 108.5° | 109.5° |
| C20 | C21 | N3 | 124.3° | 120.9° |
| C21 | C20 | C24 | 116.6° | 119.4° |
| C20 | C21 | H32 | 117.9° | 119.5° |
| C21 | N3 | C22 | 117.6° | 121.6° |
| N3 | C21 | H32 | 117.9° | 119.6° |
| N3 | C22 | C23 | 122.5° | 120.5° |
| N3 | C22 | C25 | 115.2° | 119.8° |
| C22 | C23 | C24 | 118.2° | 119.0° |
| C23 | C22 | C25 | 122.3° | 119.7° |
| C22 | C23 | H33 | 120.9° | 120.5° |
| C23 | C24 | C20 | 120.8° | 118.5° |
| C24 | C23 | H33 | 120.9° | 120.5° |
| C23 | C24 | H34 | 119.6° | 120.7° |
| C20 | C24 | H34 | 119.6° | 120.8° |
| C22 | C25 | C26 | 131.4° | 126.1° |
| C22 | C25 | S | 118.8° | 126.1° |
| C25 | C26 | C27 | 126.9° | 122.9° |
| C25 | C26 | N4 | 114.8° | 114.2° |
| C26 | C25 | S | 109.8° | 107.8° |
| C27 | C26 | N4 | 118.3° | 122.9° |
| C26 | C27 | H35 | 109.5° | 109.5° |
| C26 | C27 | H36 | 109.5° | 109.4° |
| C26 | C27 | H37 | 109.5° | 109.5° |
| C26 | N4 | C28 | 110.6° | 117.3° |
| N4 | C28 | S | 116.0° | 110.4° |
| N4 | C28 | H38 | 122.0° | 124.8° |
| C28 | S | C25 | 88.8° | 90.3° |
| S | C28 | H38 | 122.0° | 124.8° |
| H13 | C4 | H14 | 109.5° | 109.5° |
| H20 | C11 | H21 | 109.4° | 109.5° |
| H20 | C11 | H22 | 109.5° | 109.5° |
| H21 | C11 | H22 | 109.4° | 109.4° |
| H17 | C10 | H18 | 109.5° | 109.5° |
| H17 | C10 | H19 | 109.4° | 109.5° |
| H18 | C10 | H19 | 109.5° | 109.5° |
| H23 | C13 | H24 | 109.5° | 110.3° |
| H11 | C3 | H12 | 109.5° | 109.5° |
| H4 | C | H5 | 109.4° | 109.4° |
| H4 | C | H6 | 109.5° | 109.5° |
| H5 | C | H6 | 109.5° | 109.5° |
| H7 | C1 | H8 | 109.5° | 109.5° |
| H26 | C15 | H27 | 109.5° | 110.7° |
| H29 | C19 | H30 | 109.5° | 109.4° |
| H29 | C19 | H31 | 109.4° | 109.5° |
| H30 | C19 | H31 | 109.5° | 109.6° |
| H10 | C2 | H9 | 109.5° | 109.5° |
| H35 | C27 | H36 | 109.5° | 109.5° |
| H35 | C27 | H37 | 109.5° | 109.5° |
| H36 | C27 | H37 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | O | C1 | C2 | 66.8° | 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 | 173.1° | 60.0° |
| C | O | C1 | H8 | 53.3° | 60.0° |
| O | C1 | C2 | H7 | 120.1° | 120.0° |
| O | C1 | C2 | H8 | 120.1° | 120.0° |
| O | C1 | C2 | O1 | 148.8° | 65.0° |
| C1 | O | C | H4 | 180.0° | 179.9° |
| C1 | O | C | H5 | 60.0° | 60.0° |
| C1 | O | C | H6 | 60.0° | 60.0° |
| O | C1 | H7 | H8 | 119.7° | 120.1° |
| O | C1 | C2 | H10 | 28.7° | 175.0° |
| O | C1 | C2 | H9 | 91.2° | 55.0° |
| C1 | C2 | O1 | H10 | 120.0° | 120.0° |
| C1 | C2 | O1 | H9 | 120.0° | 120.0° |
| C1 | C2 | O1 | C3 | 161.4° | 180.0° |
| C2 | C1 | H7 | H8 | 119.6° | 119.9° |
| C1 | C2 | H10 | H9 | 119.9° | 120.0° |
| C2 | O1 | C3 | C4 | 171.1° | 180.0° |
| C2 | O1 | C3 | H11 | 68.9° | 60.1° |
| C2 | O1 | C3 | H12 | 51.0° | 60.0° |
| O1 | C2 | C1 | H7 | 91.1° | 55.0° |
| O1 | C2 | C1 | H8 | 28.7° | 175.0° |
| O1 | C2 | H10 | H9 | 119.9° | 120.0° |
| O1 | C3 | C4 | H11 | 120.1° | 120.0° |
| O1 | C3 | C4 | H12 | 120.1° | 120.0° |
| O1 | C3 | C4 | O2 | 73.5° | 65.0° |
| O1 | C3 | C4 | H13 | 166.7° | 175.0° |
| O1 | C3 | C4 | H14 | 46.4° | 55.0° |
| O1 | C3 | H11 | H12 | 119.8° | 120.0° |
| C3 | O1 | C2 | H10 | 78.6° | 60.0° |
| C3 | O1 | C2 | H9 | 41.3° | 60.0° |
| C3 | C4 | O2 | H13 | 119.8° | 120.0° |
| C3 | C4 | O2 | H14 | 119.9° | 120.0° |
| C3 | C4 | O2 | C5 | 94.1° | 180.0° |
| C3 | C4 | H13 | H14 | 120.5° | 120.0° |
| C4 | C3 | H11 | H12 | 119.8° | 120.0° |
| C4 | O2 | C5 | N | 163.3° | 0.0° |
| C4 | O2 | C5 | C7 | 16.2° | 179.7° |
| O2 | C4 | H13 | H14 | 120.5° | 119.9° |
| O2 | C4 | C3 | H11 | 46.6° | 175.1° |
| O2 | C4 | C3 | H12 | 166.5° | 55.0° |
| O2 | C5 | N | C7 | 179.5° | 179.8° |
| O2 | C5 | N | O3 | 179.7° | 179.8° |
| O2 | C5 | C7 | C6 | 179.8° | 179.8° |
| C5 | O2 | C4 | H13 | 25.8° | 59.9° |
| C5 | O2 | C4 | H14 | 146.1° | 60.0° |
| O2 | C5 | C7 | H15 | 0.2° | 0.3° |
| C5 | N | O3 | C6 | 0.1° | 0.0° |
| N | C5 | C7 | C6 | 0.3° | 0.0° |
| N | C5 | C7 | H15 | 179.7° | 179.9° |
| N | O3 | C6 | C7 | 0.1° | 0.0° |
| O3 | N | C5 | C7 | 0.2° | 0.0° |
| N | O3 | C6 | C8 | 180.0° | 180.0° |
| O3 | C6 | C7 | C8 | 179.9° | 180.0° |
| O3 | C6 | C7 | C5 | 0.2° | 0.0° |
| O3 | C6 | C8 | C9 | 137.8° | 60.0° |
| O3 | C6 | C8 | C12 | 98.8° | 60.0° |
| O3 | C6 | C7 | H15 | 179.8° | 179.9° |
| O3 | C6 | C8 | H | 19.1° | 180.0° |
| C6 | C7 | C5 | H15 | 180.0° | 179.9° |
| C7 | C6 | C8 | C9 | 42.3° | 120.0° |
| C7 | C6 | C8 | C12 | 81.1° | 120.0° |
| C7 | C6 | C8 | H | 161.0° | 0.0° |
| C5 | C7 | C6 | C8 | 179.9° | 180.0° |
| C6 | C8 | C9 | C12 | 122.6° | 120.0° |
| C6 | C8 | C9 | H | 119.1° | 120.0° |
| C6 | C8 | C9 | C10 | 63.3° | 175.0° |
| C6 | C8 | C9 | C11 | 172.9° | 55.0° |
| C6 | C8 | C12 | H | 118.1° | 120.0° |
| C6 | C8 | C12 | O4 | 56.1° | 93.3° |
| C6 | C8 | C12 | N1 | 123.1° | 86.6° |
| C8 | C6 | C7 | H15 | 0.1° | 0.1° |
| C6 | C8 | C9 | H16 | 54.6° | 65.1° |
| C8 | C9 | C10 | C11 | 124.4° | 120.0° |
| C8 | C9 | C10 | H16 | 117.7° | 120.0° |
| C8 | C9 | C11 | H16 | 118.1° | 120.0° |
| C9 | C8 | C12 | H | 118.2° | 120.0° |
| C9 | C8 | C12 | O4 | 67.6° | 26.7° |
| C9 | C8 | C12 | N1 | 113.2° | 153.3° |
| C8 | C9 | C11 | H20 | 180.0° | 60.0° |
| C8 | C9 | C11 | H21 | 60.0° | 180.0° |
| C8 | C9 | C11 | H22 | 60.0° | 60.1° |
| 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 | 117.9° | 120.0° |
| C10 | C9 | C8 | C12 | 174.2° | 65.0° |
| C10 | C9 | C11 | H20 | 56.1° | 180.0° |
| C10 | C9 | C11 | H21 | 176.1° | 60.0° |
| C10 | C9 | C11 | H22 | 64.0° | 59.9° |
| C10 | C9 | C8 | H | 55.8° | 55.0° |
| C9 | C10 | H17 | H18 | 120.0° | 120.0° |
| C9 | C10 | H17 | H19 | 120.0° | 120.0° |
| C9 | C10 | H18 | H19 | 120.0° | 120.0° |
| C11 | C9 | C8 | C12 | 50.3° | 175.0° |
| C9 | C11 | H20 | H21 | 120.0° | 120.0° |
| C9 | C11 | H20 | H22 | 120.0° | 120.0° |
| C9 | C11 | H21 | H22 | 120.0° | 119.9° |
| C11 | C9 | C8 | H | 68.0° | 65.0° |
| C11 | C9 | C10 | H17 | 55.6° | 64.8° |
| C11 | C9 | C10 | H18 | 64.4° | 175.2° |
| C11 | C9 | C10 | H19 | 175.6° | 55.2° |
| C8 | C12 | O4 | N1 | 179.2° | 180.0° |
| C8 | C12 | N1 | C13 | 0.8° | 5.5° |
| C8 | C12 | N1 | C16 | 177.9° | 174.4° |
| C12 | C8 | C9 | H16 | 68.0° | 55.0° |
| O4 | C12 | N1 | C13 | 180.0° | 174.5° |
| O4 | C12 | N1 | C16 | 1.4° | 5.6° |
| O4 | C12 | C8 | H | 174.2° | 146.7° |
| C12 | N1 | C13 | C16 | 178.8° | 179.9° |
| C12 | N1 | C13 | C14 | 155.6° | 155.9° |
| C12 | N1 | C16 | C15 | 178.1° | 179.0° |
| C12 | N1 | C16 | C17 | 63.4° | 61.6° |
| N1 | C12 | C8 | H | 5.0° | 33.3° |
| C12 | N1 | C13 | H23 | 36.7° | 85.2° |
| C12 | N1 | C13 | H24 | 85.5° | 37.0° |
| C12 | N1 | C16 | H2 | 60.2° | 59.6° |
| N1 | C13 | C14 | H23 | 118.9° | 118.9° |
| N1 | C13 | C14 | H24 | 118.9° | 119.0° |
| N1 | C13 | C14 | O5 | 82.2° | 81.0° |
| N1 | C13 | C14 | C15 | 35.8° | 37.0° |
| C13 | N1 | C16 | C15 | 0.8° | 1.1° |
| C13 | N1 | C16 | C17 | 117.8° | 118.3° |
| N1 | C13 | C14 | H1 | 153.6° | 155.1° |
| N1 | C13 | H23 | H24 | 123.3° | 122.3° |
| C13 | N1 | C16 | H2 | 118.6° | 120.4° |
| C13 | C14 | O5 | C15 | 113.6° | 112.2° |
| C13 | C14 | O5 | H1 | 123.5° | 123.9° |
| C13 | C14 | C15 | H1 | 117.8° | 118.1° |
| C13 | C14 | C15 | C16 | 36.1° | 35.5° |
| C14 | C13 | N1 | C16 | 23.1° | 24.2° |
| C14 | C13 | H23 | H24 | 123.2° | 122.2° |
| C13 | C14 | C15 | H26 | 155.3° | 153.9° |
| C13 | C14 | C15 | H27 | 83.1° | 82.9° |
| C13 | C14 | O5 | H25 | 180.0° | 67.9° |
| O5 | C14 | C15 | H1 | 123.8° | 123.8° |
| O5 | C14 | C15 | C16 | 82.3° | 82.6° |
| O5 | C14 | C13 | H23 | 36.7° | 160.1° |
| O5 | C14 | C13 | H24 | 159.0° | 37.9° |
| O5 | C14 | C15 | H26 | 36.9° | 35.8° |
| O5 | C14 | C15 | H27 | 158.5° | 159.0° |
| C14 | C15 | C16 | H26 | 119.2° | 118.4° |
| C14 | C15 | C16 | H27 | 119.2° | 118.3° |
| C14 | C15 | C16 | N1 | 22.1° | 22.2° |
| C14 | C15 | C16 | C17 | 142.0° | 141.6° |
| C15 | C14 | C13 | H23 | 154.7° | 81.9° |
| C15 | C14 | C13 | H24 | 83.1° | 156.0° |
| C14 | C15 | H26 | H27 | 122.3° | 123.2° |
| C14 | C15 | C16 | H2 | 96.5° | 97.2° |
| C15 | C14 | O5 | H25 | 66.5° | 180.0° |
| C15 | C16 | N1 | C17 | 118.5° | 119.4° |
| C15 | C16 | N1 | H2 | 117.8° | 119.3° |
| C15 | C16 | C17 | H2 | 121.4° | 121.0° |
| C15 | C16 | C17 | O6 | 71.4° | 117.8° |
| C15 | C16 | C17 | N2 | 108.1° | 62.2° |
| C16 | C15 | C14 | H1 | 153.9° | 153.6° |
| C16 | C15 | H26 | H27 | 122.3° | 123.3° |
| N1 | C16 | C17 | H2 | 124.1° | 121.1° |
| N1 | C16 | C17 | O6 | 43.1° | 0.0° |
| N1 | C16 | C17 | N2 | 137.4° | 180.0° |
| C16 | N1 | C13 | H23 | 142.0° | 94.7° |
| C16 | N1 | C13 | H24 | 95.7° | 143.1° |
| N1 | C16 | C15 | H26 | 141.3° | 140.6° |
| N1 | C16 | C15 | H27 | 97.2° | 96.2° |
| C16 | C17 | O6 | N2 | 179.4° | 180.0° |
| C16 | C17 | N2 | C18 | 165.0° | 180.0° |
| C16 | C17 | N2 | H28 | 15.0° | 0.0° |
| C17 | C16 | C15 | H26 | 98.8° | 100.0° |
| C17 | C16 | C15 | H27 | 22.8° | 23.3° |
| O6 | C17 | N2 | C18 | 14.4° | 0.0° |
| O6 | C17 | N2 | H28 | 165.6° | 180.0° |
| O6 | C17 | C16 | H2 | 167.2° | 121.1° |
| C17 | N2 | C18 | H28 | 180.0° | 180.0° |
| C17 | N2 | C18 | C19 | 167.7° | 85.0° |
| C17 | N2 | C18 | C20 | 70.0° | 155.0° |
| N2 | C17 | C16 | H2 | 13.3° | 58.8° |
| C17 | N2 | C18 | H3 | 49.6° | 35.0° |
| N2 | C18 | C19 | C20 | 122.3° | 120.0° |
| N2 | C18 | C19 | H3 | 118.6° | 120.0° |
| N2 | C18 | C20 | H3 | 120.0° | 119.9° |
| N2 | C18 | C20 | C21 | 150.6° | 40.0° |
| N2 | C18 | C20 | C24 | 31.3° | 140.1° |
| N2 | C18 | C19 | H29 | 180.0° | 180.0° |
| N2 | C18 | C19 | H30 | 60.0° | 60.1° |
| N2 | C18 | C19 | H31 | 60.0° | 60.0° |
| C19 | C18 | C20 | H3 | 119.0° | 120.1° |
| C19 | C18 | C20 | C21 | 88.4° | 79.9° |
| C19 | C18 | C20 | C24 | 89.7° | 100.0° |
| C19 | C18 | N2 | H28 | 12.3° | 95.0° |
| C18 | C19 | H29 | H30 | 120.0° | 119.9° |
| C18 | C19 | H29 | H31 | 120.0° | 120.0° |
| C18 | C19 | H30 | H31 | 120.0° | 120.1° |
| C18 | C20 | C21 | C24 | 178.2° | 179.9° |
| C18 | C20 | C21 | N3 | 178.0° | 179.9° |
| C18 | C20 | C24 | C23 | 178.0° | 180.0° |
| C20 | C18 | N2 | H28 | 110.0° | 25.0° |
| C20 | C18 | C19 | H29 | 57.6° | 60.1° |
| C20 | C18 | C19 | H30 | 177.7° | 179.9° |
| C20 | C18 | C19 | H31 | 62.3° | 59.9° |
| C18 | C20 | C21 | H32 | 2.0° | 0.1° |
| C18 | C20 | C24 | H34 | 2.0° | 0.1° |
| C20 | C21 | N3 | H32 | 180.0° | 180.0° |
| C20 | C21 | N3 | C22 | 0.1° | 0.0° |
| C21 | C20 | C24 | C23 | 0.2° | 0.1° |
| C21 | C20 | C18 | H3 | 30.6° | 160.0° |
| C21 | C20 | C24 | H34 | 179.8° | 180.0° |
| C21 | N3 | C22 | C23 | 0.1° | 0.0° |
| N3 | C21 | C20 | C24 | 0.2° | 0.0° |
| C21 | N3 | C22 | C25 | 179.0° | 180.0° |
| N3 | C22 | C23 | C25 | 178.9° | 180.0° |
| N3 | C22 | C23 | C24 | 0.1° | 0.0° |
| N3 | C22 | C25 | C26 | 42.9° | 0.1° |
| N3 | C22 | C25 | S | 137.7° | 179.7° |
| C22 | N3 | C21 | H32 | 179.9° | 180.0° |
| N3 | C22 | C23 | H33 | 179.9° | 180.0° |
| C22 | C23 | C24 | H33 | 180.0° | 179.9° |
| C22 | C23 | C24 | C20 | 0.0° | 0.1° |
| C23 | C22 | C25 | C26 | 138.2° | 180.0° |
| C23 | C22 | C25 | S | 41.2° | 0.3° |
| C22 | C23 | C24 | H34 | 179.9° | 180.0° |
| C23 | C24 | C20 | H34 | 180.0° | 179.9° |
| C24 | C23 | C22 | C25 | 178.9° | 179.9° |
| C24 | C20 | C18 | H3 | 151.4° | 20.1° |
| C24 | C20 | C21 | H32 | 179.8° | 180.0° |
| C20 | C24 | C23 | H33 | 180.0° | 180.0° |
| C22 | C25 | C26 | S | 179.4° | 179.7° |
| C22 | C25 | C26 | C27 | 0.1° | 0.0° |
| C22 | C25 | C26 | N4 | 179.4° | 180.0° |
| C22 | C25 | S | C28 | 179.5° | 180.0° |
| C25 | C22 | C23 | H33 | 1.0° | 0.0° |
| C25 | C26 | C27 | N4 | 179.5° | 180.0° |
| C25 | C26 | N4 | C28 | 0.0° | 0.1° |
| C26 | C25 | S | C28 | 0.0° | 0.4° |
| C25 | C26 | C27 | H35 | 179.5° | 90.0° |
| C25 | C26 | C27 | H36 | 60.5° | 149.9° |
| C25 | C26 | C27 | H37 | 59.5° | 30.0° |
| C27 | C26 | N4 | C28 | 179.6° | 179.9° |
| C27 | C26 | C25 | S | 179.5° | 179.7° |
| C26 | C27 | H35 | H36 | 120.0° | 120.0° |
| C26 | C27 | H35 | H37 | 120.0° | 120.0° |
| C26 | C27 | H36 | H37 | 120.0° | 119.9° |
| C26 | N4 | C28 | S | 0.0° | 0.2° |
| N4 | C26 | C25 | S | 0.0° | 0.3° |
| N4 | C26 | C27 | H35 | 0.0° | 90.0° |
| N4 | C26 | C27 | H36 | 120.0° | 30.1° |
| N4 | C26 | C27 | H37 | 120.0° | 150.0° |
| C26 | N4 | C28 | H38 | 180.0° | 180.0° |
| N4 | C28 | S | H38 | 180.0° | 179.7° |
| N4 | C28 | S | C25 | 0.0° | 0.3° |
| C25 | S | C28 | H38 | 180.0° | 179.9° |
| H13 | C4 | C3 | H11 | 73.2° | 55.0° |
| H13 | C4 | C3 | H12 | 46.6° | 65.0° |
| H14 | C4 | C3 | H11 | 166.5° | 65.0° |
| H14 | C4 | C3 | H12 | 73.7° | 175.0° |
| H1 | C14 | C13 | H23 | 87.5° | 36.2° |
| H1 | C14 | C13 | H24 | 34.7° | 85.9° |
| H1 | C14 | C15 | H26 | 86.9° | 88.0° |
| H1 | C14 | C15 | H27 | 34.7° | 35.2° |
| H1 | C14 | O5 | H25 | 56.5° | 56.1° |
| H20 | C11 | H21 | H22 | 120.0° | 120.0° |
| H20 | C11 | C9 | H16 | 61.9° | 60.0° |
| H21 | C11 | C9 | H16 | 58.1° | 60.0° |
| H22 | C11 | C9 | H16 | 178.1° | 180.0° |
| H | C8 | C9 | H16 | 173.7° | 175.0° |
| H16 | C9 | C10 | H17 | 62.3° | 55.3° |
| H16 | C9 | C10 | H18 | 177.7° | 64.7° |
| H16 | C9 | C10 | H19 | 57.7° | 175.3° |
| H17 | C10 | H18 | H19 | 120.0° | 120.0° |
| H28 | N2 | C18 | H3 | 130.4° | 145.0° |
| H4 | C | H5 | H6 | 120.0° | 120.0° |
| H7 | C1 | C2 | H10 | 148.9° | 65.0° |
| H7 | C1 | C2 | H9 | 28.9° | 175.0° |
| H8 | C1 | C2 | H10 | 91.4° | 55.0° |
| H8 | C1 | C2 | H9 | 148.7° | 65.0° |
| H26 | C15 | C16 | H2 | 22.7° | 21.2° |
| H27 | C15 | C16 | H2 | 144.3° | 144.4° |
| H3 | C18 | C19 | H29 | 61.4° | 60.0° |
| H3 | C18 | C19 | H30 | 58.6° | 59.9° |
| H3 | C18 | C19 | H31 | 178.6° | 180.0° |
| H29 | C19 | H30 | H31 | 120.0° | 120.0° |
| H33 | C23 | C24 | H34 | 0.0° | 0.1° |
| H35 | C27 | H36 | H37 | 120.0° | 120.0° |
