A1ANU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.53Å | 1.54Å | |
| C2 | C1 | sing | 1.53Å | 1.54Å | |
| C1 | C3 | sing | 1.53Å | 1.54Å | |
| N | C3 | sing | 1.46Å | 1.46Å | |
| C4 | N | sing | 1.38Å | 1.36Å | |
| C4 | N1 | doub | 1.33Å | 1.35Å | Aromatic |
| N1 | C5 | sing | 1.32Å | 1.34Å | Aromatic |
| C5 | N2 | doub | 1.32Å | 1.33Å | Aromatic |
| N2 | C6 | sing | 1.33Å | 1.36Å | Aromatic |
| C6 | N3 | sing | 1.37Å | 1.38Å | Aromatic |
| N3 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.48Å | 1.47Å | |
| C8 | C9 | doub | 1.40Å | 1.40Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.37Å | 1.39Å | Aromatic |
| C13 | C8 | sing | 1.40Å | 1.40Å | Aromatic |
| C14 | C12 | sing | 1.51Å | 1.51Å | |
| C15 | C14 | sing | 1.53Å | 1.54Å | |
| C16 | C14 | sing | 1.53Å | 1.54Å | |
| C17 | C14 | sing | 1.51Å | 1.53Å | |
| O | C17 | doub | 1.21Å | 1.23Å | |
| N4 | C17 | sing | 1.34Å | 1.36Å | |
| C11 | N4 | sing | 1.40Å | 1.39Å | |
| C7 | C18 | doub | 1.36Å | 1.37Å | Aromatic |
| C18 | C19 | sing | 1.46Å | 1.44Å | Aromatic |
| C19 | C4 | sing | 1.40Å | 1.41Å | Aromatic |
| C6 | C19 | doub | 1.41Å | 1.39Å | Aromatic |
| C3 | C20 | sing | 1.51Å | 1.52Å | |
| C20 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | C23 | doub | 1.39Å | 1.39Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.40Å | Aromatic |
| C25 | C24 | doub | 1.39Å | 1.39Å | Aromatic |
| C20 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | S | sing | 1.77Å | 1.75Å | |
| O1 | S | doub | 1.42Å | 1.44Å | |
| S | O2 | doub | 1.42Å | 1.44Å | |
| C26 | S | sing | 1.82Å | 1.76Å | |
| C27 | C26 | sing | 1.54Å | 1.52Å | |
| C28 | C27 | sing | 1.52Å | 1.52Å | |
| C23 | C28 | sing | 1.50Å | 1.51Å | |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C5 | H10 | sing | 1.08Å | 1.08Å | |
| C10 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C21 | H22 | sing | 1.08Å | 1.08Å | |
| C22 | H23 | sing | 1.08Å | 1.08Å | |
| C26 | H25 | sing | 1.09Å | 1.10Å | |
| C26 | H26 | sing | 1.09Å | 1.10Å | |
| C28 | H29 | sing | 1.09Å | 1.10Å | |
| C28 | H30 | sing | 1.09Å | 1.10Å | |
| C27 | H28 | sing | 1.09Å | 1.10Å | |
| C27 | H27 | sing | 1.09Å | 1.10Å | |
| C25 | H24 | sing | 1.08Å | 1.08Å | |
| C3 | H | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| N | H9 | sing | 0.97Å | 1.00Å | |
| C18 | H21 | sing | 1.08Å | 1.08Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| N4 | H20 | sing | 0.97Å | 1.00Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 110.9° | 109.5° |
| C | C1 | C3 | 111.9° | 109.5° |
| C | C1 | H5 | 107.5° | 109.5° |
| C1 | C | H3 | 109.5° | 109.5° |
| C1 | C | H2 | 109.4° | 109.5° |
| C1 | C | H4 | 109.5° | 109.5° |
| C2 | C1 | C3 | 111.5° | 109.4° |
| C2 | C1 | H5 | 107.4° | 109.5° |
| C1 | C2 | H8 | 109.5° | 109.5° |
| C1 | C2 | H7 | 109.5° | 109.4° |
| C1 | C2 | H6 | 109.5° | 109.5° |
| C1 | C3 | N | 109.1° | 109.5° |
| C1 | C3 | C20 | 112.6° | 109.5° |
| C1 | C3 | H | 106.8° | 109.4° |
| C3 | C1 | H5 | 107.4° | 109.5° |
| C3 | N | C4 | 124.8° | 120.0° |
| N | C3 | C20 | 113.3° | 109.5° |
| N | C3 | H | 107.7° | 109.5° |
| C3 | N | H9 | 105.5° | 120.0° |
| N | C4 | N1 | 119.1° | 120.8° |
| N | C4 | C19 | 121.3° | 120.9° |
| C4 | N | H9 | 105.5° | 120.0° |
| C4 | N1 | C5 | 117.2° | 121.0° |
| N1 | C4 | C19 | 119.5° | 118.3° |
| N1 | C5 | N2 | 129.2° | 122.8° |
| N1 | C5 | H10 | 115.4° | 118.6° |
| C5 | N2 | C6 | 112.2° | 120.7° |
| N2 | C5 | H10 | 115.4° | 118.6° |
| N2 | C6 | N3 | 126.6° | 134.1° |
| N2 | C6 | C19 | 125.2° | 118.5° |
| C6 | N3 | C7 | 108.8° | 109.9° |
| N3 | C6 | C19 | 108.2° | 107.4° |
| C6 | N3 | H1 | 125.6° | 125.0° |
| N3 | C7 | C8 | 121.8° | 125.2° |
| N3 | C7 | C18 | 108.9° | 109.5° |
| C7 | N3 | H1 | 125.6° | 125.1° |
| C7 | C8 | C9 | 119.7° | 120.2° |
| C7 | C8 | C13 | 120.5° | 120.3° |
| C8 | C7 | C18 | 129.4° | 125.3° |
| C8 | C9 | C10 | 120.9° | 120.2° |
| C9 | C8 | C13 | 119.7° | 119.5° |
| C8 | C9 | H11 | 119.5° | 119.9° |
| C9 | C10 | C11 | 118.5° | 120.3° |
| C9 | C10 | H12 | 120.7° | 119.8° |
| C10 | C9 | H11 | 119.5° | 119.9° |
| C10 | C11 | C12 | 121.5° | 119.2° |
| C10 | C11 | N4 | 129.2° | 130.6° |
| C11 | C10 | H12 | 120.8° | 119.9° |
| C11 | C12 | C13 | 119.6° | 121.0° |
| C11 | C12 | C14 | 109.1° | 106.3° |
| C12 | C11 | N4 | 109.1° | 110.2° |
| C12 | C13 | C8 | 119.6° | 119.8° |
| C13 | C12 | C14 | 131.1° | 132.7° |
| C12 | C13 | H13 | 120.2° | 120.1° |
| C8 | C13 | H13 | 120.2° | 120.1° |
| C12 | C14 | C15 | 112.7° | 110.5° |
| C12 | C14 | C16 | 111.5° | 110.5° |
| C12 | C14 | C17 | 101.6° | 104.1° |
| C15 | C14 | C16 | 111.8° | 110.4° |
| C15 | C14 | C17 | 109.0° | 110.6° |
| C14 | C15 | H15 | 109.5° | 109.5° |
| C14 | C15 | H14 | 109.4° | 109.5° |
| C14 | C15 | H16 | 109.5° | 109.4° |
| C16 | C14 | C17 | 109.8° | 110.6° |
| C14 | C16 | H18 | 109.5° | 109.5° |
| C14 | C16 | H19 | 109.4° | 109.5° |
| C14 | C16 | H17 | 109.5° | 109.5° |
| C14 | C17 | O | 125.3° | 126.4° |
| C14 | C17 | N4 | 108.2° | 107.2° |
| O | C17 | N4 | 126.4° | 126.4° |
| C17 | N4 | C11 | 111.8° | 112.3° |
| C17 | N4 | H20 | 124.1° | 123.9° |
| C11 | N4 | H20 | 124.1° | 123.9° |
| C7 | C18 | C19 | 107.0° | 106.8° |
| C7 | C18 | H21 | 126.5° | 126.6° |
| C18 | C19 | C4 | 136.2° | 134.9° |
| C18 | C19 | C6 | 107.0° | 106.5° |
| C19 | C18 | H21 | 126.5° | 126.6° |
| C4 | C19 | C6 | 116.5° | 118.6° |
| C3 | C20 | C21 | 120.6° | 120.3° |
| C3 | C20 | C25 | 121.7° | 120.3° |
| C20 | C3 | H | 107.0° | 109.4° |
| C20 | C21 | C22 | 121.2° | 119.9° |
| C21 | C20 | C25 | 117.7° | 119.4° |
| C20 | C21 | H22 | 119.4° | 120.0° |
| C21 | C22 | C23 | 121.9° | 121.0° |
| C22 | C21 | H22 | 119.4° | 120.0° |
| C21 | C22 | H23 | 119.1° | 119.5° |
| C22 | C23 | C24 | 116.4° | 118.8° |
| C22 | C23 | C28 | 119.7° | 116.5° |
| C23 | C22 | H23 | 119.1° | 119.5° |
| C23 | C24 | C25 | 121.9° | 120.2° |
| C23 | C24 | S | 122.6° | 121.9° |
| C24 | C23 | C28 | 123.8° | 124.7° |
| C24 | C25 | C20 | 120.9° | 120.6° |
| C25 | C24 | S | 115.1° | 117.9° |
| C24 | C25 | H24 | 119.5° | 119.6° |
| C20 | C25 | H24 | 119.6° | 119.7° |
| C24 | S | O1 | 109.0° | 104.4° |
| C24 | S | O2 | 106.8° | 104.4° |
| C24 | S | C26 | 103.5° | 103.6° |
| O1 | S | O2 | 117.7° | 121.2° |
| O1 | S | C26 | 108.9° | 110.7° |
| O2 | S | C26 | 110.0° | 110.6° |
| S | C26 | C27 | 110.0° | 107.1° |
| S | C26 | H25 | 109.3° | 109.9° |
| S | C26 | H26 | 109.3° | 110.0° |
| C26 | C27 | C28 | 111.5° | 109.1° |
| C27 | C26 | H25 | 109.4° | 109.9° |
| C27 | C26 | H26 | 109.4° | 110.0° |
| C26 | C27 | H28 | 109.0° | 109.5° |
| C26 | C27 | H27 | 109.0° | 109.6° |
| C27 | C28 | C23 | 111.0° | 113.8° |
| C27 | C28 | H29 | 109.1° | 108.6° |
| C27 | C28 | H30 | 109.1° | 108.6° |
| C28 | C27 | H28 | 109.0° | 109.5° |
| C28 | C27 | H27 | 108.9° | 109.5° |
| C23 | C28 | H29 | 109.1° | 108.6° |
| C23 | C28 | H30 | 109.1° | 108.6° |
| H15 | C15 | H14 | 109.5° | 109.5° |
| H15 | C15 | H16 | 109.4° | 109.4° |
| H14 | C15 | H16 | 109.5° | 109.5° |
| H25 | C26 | H26 | 109.4° | 109.9° |
| H29 | C28 | H30 | 109.4° | 108.5° |
| H28 | C27 | H27 | 109.4° | 109.6° |
| H8 | C2 | H7 | 109.5° | 109.5° |
| H8 | C2 | H6 | 109.4° | 109.5° |
| H7 | C2 | H6 | 109.5° | 109.5° |
| H3 | C | H2 | 109.5° | 109.4° |
| H3 | C | H4 | 109.4° | 109.4° |
| H2 | C | H4 | 109.5° | 109.5° |
| H18 | C16 | H19 | 109.5° | 109.5° |
| H18 | C16 | H17 | 109.5° | 109.5° |
| H19 | C16 | H17 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | C3 | 125.4° | 120.0° |
| C | C1 | C2 | H5 | 117.1° | 120.0° |
| C | C1 | C3 | H5 | 117.7° | 120.0° |
| C | C1 | C3 | N | 178.7° | 175.0° |
| C | C1 | C3 | C20 | 52.1° | 65.0° |
| C | C1 | C3 | H | 65.1° | 55.0° |
| C | C1 | C2 | H8 | 180.0° | 60.0° |
| C | C1 | C2 | H7 | 60.0° | 60.0° |
| C | C1 | C2 | H6 | 60.0° | 179.9° |
| C1 | C | H3 | H2 | 120.0° | 120.0° |
| C1 | C | H3 | H4 | 120.0° | 120.0° |
| C1 | C | H2 | H4 | 120.0° | 120.1° |
| C2 | C1 | C3 | H5 | 117.4° | 120.0° |
| C2 | C1 | C3 | N | 56.4° | 65.0° |
| C2 | C1 | C3 | C20 | 176.9° | 55.0° |
| C2 | C1 | C3 | H | 59.7° | 175.0° |
| C1 | C2 | H8 | H7 | 120.0° | 119.9° |
| C1 | C2 | H8 | H6 | 120.0° | 120.0° |
| C1 | C2 | H7 | H6 | 120.0° | 120.0° |
| C2 | C1 | C | H3 | 180.0° | 60.0° |
| C2 | C1 | C | H2 | 60.0° | 180.0° |
| C2 | C1 | C | H4 | 60.0° | 60.0° |
| C1 | C3 | N | C20 | 126.3° | 120.1° |
| C1 | C3 | N | H | 115.5° | 120.0° |
| C1 | C3 | N | C4 | 143.7° | 85.0° |
| C1 | C3 | C20 | H | 117.1° | 119.9° |
| C1 | C3 | C20 | C21 | 112.2° | 80.0° |
| C1 | C3 | C20 | C25 | 69.9° | 100.2° |
| C3 | C1 | C2 | H8 | 54.6° | 60.0° |
| C3 | C1 | C2 | H7 | 174.6° | 180.0° |
| C3 | C1 | C2 | H6 | 65.4° | 60.0° |
| C3 | C1 | C | H3 | 54.8° | 60.0° |
| C3 | C1 | C | H2 | 65.2° | 60.0° |
| C3 | C1 | C | H4 | 174.8° | 179.9° |
| C1 | C3 | N | H9 | 94.2° | 95.1° |
| C3 | N | C4 | H9 | 122.1° | 179.9° |
| C3 | N | C4 | N1 | 18.2° | 0.0° |
| C3 | N | C4 | C19 | 164.2° | 180.0° |
| N | C3 | C20 | H | 118.6° | 120.0° |
| N | C3 | C20 | C21 | 123.5° | 40.0° |
| N | C3 | C20 | C25 | 54.4° | 139.7° |
| N | C3 | C1 | H5 | 61.0° | 55.0° |
| N | C4 | N1 | C19 | 177.6° | 180.0° |
| N | C4 | N1 | C5 | 174.8° | 179.9° |
| N | C4 | C19 | C18 | 0.2° | 0.1° |
| N | C4 | C19 | C6 | 173.2° | 180.0° |
| C4 | N | C3 | C20 | 90.1° | 155.0° |
| C4 | N | C3 | H | 28.2° | 35.0° |
| C4 | N1 | C5 | N2 | 1.3° | 0.0° |
| N1 | C4 | C19 | C18 | 177.3° | 179.9° |
| N1 | C4 | C19 | C6 | 4.3° | 0.0° |
| C4 | N1 | C5 | H10 | 178.7° | 180.0° |
| N1 | C4 | N | H9 | 140.3° | 179.9° |
| N1 | C5 | N2 | H10 | 180.0° | 180.0° |
| N1 | C5 | N2 | C6 | 3.5° | 0.0° |
| C5 | N1 | C4 | C19 | 2.8° | 0.1° |
| C5 | N2 | C6 | N3 | 179.4° | 179.9° |
| C5 | N2 | C6 | C19 | 1.6° | 0.0° |
| N2 | C6 | N3 | C19 | 179.2° | 180.0° |
| N2 | C6 | N3 | C7 | 177.5° | 180.0° |
| N2 | C6 | C19 | C18 | 177.0° | 180.0° |
| N2 | C6 | C19 | C4 | 2.0° | 0.0° |
| N2 | C6 | N3 | H1 | 2.5° | 0.1° |
| C6 | N2 | C5 | H10 | 176.5° | 180.0° |
| C6 | N3 | C7 | H1 | 180.0° | 179.8° |
| C6 | N3 | C7 | C8 | 179.3° | 180.0° |
| C6 | N3 | C7 | C18 | 0.5° | 0.1° |
| N3 | C6 | C19 | C18 | 2.2° | 0.1° |
| N3 | C6 | C19 | C4 | 177.2° | 179.9° |
| N3 | C7 | C8 | C18 | 178.5° | 179.9° |
| N3 | C7 | C8 | C9 | 155.6° | 180.0° |
| N3 | C7 | C8 | C13 | 28.9° | 0.3° |
| N3 | C7 | C18 | C19 | 0.9° | 0.0° |
| C7 | N3 | C6 | C19 | 1.7° | 0.1° |
| N3 | C7 | C18 | H21 | 179.1° | 179.9° |
| C7 | C8 | C9 | C13 | 175.6° | 179.7° |
| C7 | C8 | C9 | C10 | 173.9° | 179.7° |
| C7 | C8 | C13 | C12 | 171.6° | 180.0° |
| C8 | C7 | C18 | C19 | 177.8° | 180.0° |
| C8 | C7 | N3 | H1 | 0.7° | 0.2° |
| C7 | C8 | C13 | H13 | 8.4° | 0.0° |
| C8 | C7 | C18 | H21 | 2.2° | 0.0° |
| C7 | C8 | C9 | H11 | 6.1° | 0.0° |
| C8 | C9 | C10 | H11 | 180.0° | 179.8° |
| C8 | C9 | C10 | C11 | 0.3° | 0.6° |
| C9 | C8 | C13 | C12 | 4.0° | 0.3° |
| C9 | C8 | C7 | C18 | 22.9° | 0.1° |
| C8 | C9 | C10 | H12 | 179.7° | 179.7° |
| C9 | C8 | C13 | H13 | 176.1° | 179.7° |
| C9 | C10 | C11 | H12 | 180.0° | 179.7° |
| C9 | C10 | C11 | C12 | 0.1° | 0.3° |
| C10 | C9 | C8 | C13 | 1.7° | 0.6° |
| C9 | C10 | C11 | N4 | 175.6° | 180.0° |
| C10 | C11 | C12 | N4 | 176.3° | 179.8° |
| C10 | C11 | C12 | C13 | 2.4° | 0.0° |
| C10 | C11 | C12 | C14 | 173.0° | 180.0° |
| C10 | C11 | N4 | C17 | 172.2° | 179.9° |
| C10 | C11 | N4 | H20 | 7.8° | 0.2° |
| C11 | C10 | C9 | H11 | 179.7° | 179.7° |
| C11 | C12 | C13 | C14 | 174.2° | 180.0° |
| C11 | C12 | C13 | C8 | 4.3° | 0.1° |
| C11 | C12 | C14 | C15 | 114.8° | 118.7° |
| C11 | C12 | C14 | C16 | 118.6° | 118.8° |
| C11 | C12 | C14 | C17 | 1.7° | 0.0° |
| C12 | C11 | N4 | C17 | 3.7° | 0.4° |
| C12 | C11 | C10 | H12 | 179.9° | 180.0° |
| C11 | C12 | C13 | H13 | 175.7° | 180.0° |
| C12 | C11 | N4 | H20 | 176.2° | 179.9° |
| C12 | C13 | C8 | H13 | 180.0° | 180.0° |
| C13 | C12 | C14 | C15 | 59.9° | 61.3° |
| C13 | C12 | C14 | C16 | 66.7° | 61.2° |
| C13 | C12 | C14 | C17 | 176.4° | 180.0° |
| C13 | C12 | C11 | N4 | 178.7° | 179.8° |
| C8 | C13 | C12 | C14 | 169.9° | 180.0° |
| C13 | C8 | C7 | C18 | 152.6° | 179.8° |
| C13 | C8 | C9 | H11 | 178.3° | 179.7° |
| C12 | C14 | C15 | C16 | 126.4° | 122.5° |
| C12 | C14 | C15 | C17 | 112.0° | 114.7° |
| C12 | C14 | C16 | C17 | 111.8° | 114.7° |
| C12 | C14 | C17 | O | 178.2° | 180.0° |
| C12 | C14 | C17 | N4 | 0.4° | 0.2° |
| C14 | C12 | C11 | N4 | 3.3° | 0.2° |
| C14 | C12 | C13 | H13 | 10.1° | 0.0° |
| C12 | C14 | C15 | H15 | 180.0° | 56.2° |
| C12 | C14 | C15 | H14 | 60.0° | 63.9° |
| C12 | C14 | C15 | H16 | 60.0° | 176.1° |
| C12 | C14 | C16 | H18 | 180.0° | 61.9° |
| C12 | C14 | C16 | H19 | 60.0° | 58.1° |
| C12 | C14 | C16 | H17 | 60.0° | 178.1° |
| C15 | C14 | C16 | C17 | 121.1° | 122.8° |
| C15 | C14 | C17 | O | 62.7° | 61.4° |
| C15 | C14 | C17 | N4 | 119.6° | 118.4° |
| C14 | C15 | H15 | H14 | 120.0° | 120.0° |
| C14 | C15 | H15 | H16 | 120.0° | 119.9° |
| C14 | C15 | H14 | H16 | 120.0° | 120.0° |
| C15 | C14 | C16 | H18 | 52.9° | 60.7° |
| C15 | C14 | C16 | H19 | 67.1° | 179.3° |
| C15 | C14 | C16 | H17 | 172.9° | 59.4° |
| C16 | C14 | C17 | O | 60.1° | 61.3° |
| C16 | C14 | C17 | N4 | 117.6° | 118.9° |
| C16 | C14 | C15 | H15 | 53.6° | 178.7° |
| C16 | C14 | C15 | H14 | 173.6° | 58.7° |
| C16 | C14 | C15 | H16 | 66.4° | 61.4° |
| C14 | C16 | H18 | H19 | 120.0° | 120.0° |
| C14 | C16 | H18 | H17 | 120.0° | 120.0° |
| C14 | C16 | H19 | H17 | 120.0° | 120.0° |
| C14 | C17 | O | N4 | 177.3° | 179.8° |
| C14 | C17 | N4 | C11 | 2.5° | 0.4° |
| C17 | C14 | C15 | H15 | 68.0° | 58.5° |
| C17 | C14 | C15 | H14 | 52.0° | 178.5° |
| C17 | C14 | C15 | H16 | 172.0° | 61.4° |
| C17 | C14 | C16 | H18 | 68.2° | 176.6° |
| C17 | C14 | C16 | H19 | 171.8° | 56.6° |
| C17 | C14 | C16 | H17 | 51.8° | 63.4° |
| C14 | C17 | N4 | H20 | 177.4° | 179.9° |
| O | C17 | N4 | C11 | 179.8° | 179.8° |
| O | C17 | N4 | H20 | 0.2° | 0.1° |
| C17 | N4 | C11 | H20 | 180.0° | 179.7° |
| N4 | C11 | C10 | H12 | 4.4° | 0.3° |
| C7 | C18 | C19 | H21 | 180.0° | 180.0° |
| C7 | C18 | C19 | C4 | 175.4° | 180.0° |
| C7 | C18 | C19 | C6 | 1.9° | 0.0° |
| C18 | C7 | N3 | H1 | 179.5° | 179.9° |
| C18 | C19 | C4 | C6 | 173.0° | 180.0° |
| C19 | C4 | N | H9 | 42.2° | 0.1° |
| C4 | C19 | C18 | H21 | 4.6° | 0.0° |
| C19 | C6 | N3 | H1 | 178.3° | 179.9° |
| C6 | C19 | C18 | H21 | 178.1° | 180.0° |
| C3 | C20 | C21 | C25 | 178.0° | 179.8° |
| C3 | C20 | C21 | C22 | 176.0° | 179.9° |
| C3 | C20 | C25 | C24 | 176.6° | 180.0° |
| C3 | C20 | C21 | H22 | 4.0° | 0.1° |
| C3 | C20 | C25 | H24 | 3.4° | 0.1° |
| C20 | C3 | C1 | H5 | 65.6° | 175.0° |
| C20 | C3 | N | H9 | 32.0° | 25.0° |
| C20 | C21 | C22 | H22 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 2.2° | 0.1° |
| C21 | C20 | C25 | C24 | 1.3° | 0.2° |
| C20 | C21 | C22 | H23 | 177.8° | 179.9° |
| C21 | C20 | C25 | H24 | 178.7° | 179.9° |
| C21 | C20 | C3 | H | 4.9° | 160.0° |
| C21 | C22 | C23 | H23 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 1.5° | 0.7° |
| C22 | C21 | C20 | C25 | 2.0° | 0.3° |
| C21 | C22 | C23 | C28 | 174.9° | 178.2° |
| C22 | C23 | C24 | C28 | 176.3° | 178.9° |
| C22 | C23 | C24 | C25 | 0.8° | 0.9° |
| C22 | C23 | C24 | S | 171.9° | 179.0° |
| C22 | C23 | C28 | C27 | 152.6° | 156.6° |
| C23 | C22 | C21 | H22 | 177.8° | 179.9° |
| C22 | C23 | C28 | H29 | 87.2° | 35.5° |
| C22 | C23 | C28 | H30 | 32.3° | 82.3° |
| C23 | C24 | C25 | S | 173.3° | 179.9° |
| C23 | C24 | C25 | C20 | 0.8° | 0.4° |
| C23 | C24 | S | O1 | 132.3° | 103.5° |
| C23 | C24 | S | O2 | 99.5° | 128.4° |
| C23 | C24 | S | C26 | 16.6° | 12.5° |
| C24 | C23 | C28 | C27 | 31.3° | 24.5° |
| C24 | C23 | C22 | H23 | 178.4° | 179.3° |
| C24 | C23 | C28 | H29 | 89.0° | 145.6° |
| C24 | C23 | C28 | H30 | 151.5° | 96.6° |
| C23 | C24 | C25 | H24 | 179.3° | 179.5° |
| C24 | C25 | C20 | H24 | 180.0° | 180.0° |
| C25 | C24 | S | O1 | 54.5° | 76.4° |
| C25 | C24 | S | O2 | 73.7° | 51.8° |
| C25 | C24 | S | C26 | 170.3° | 167.6° |
| C25 | C24 | C23 | C28 | 175.5° | 178.0° |
| C20 | C25 | C24 | S | 172.5° | 179.5° |
| C25 | C20 | C21 | H22 | 178.0° | 179.7° |
| C25 | C20 | C3 | H | 173.0° | 19.7° |
| C24 | S | O1 | O2 | 121.8° | 117.1° |
| C24 | S | O1 | C26 | 112.2° | 110.9° |
| C24 | S | O2 | C26 | 111.7° | 110.9° |
| C24 | S | C26 | C27 | 43.0° | 45.0° |
| S | C24 | C23 | C28 | 11.8° | 2.1° |
| C24 | S | C26 | H25 | 77.1° | 164.3° |
| C24 | S | C26 | H26 | 163.2° | 74.5° |
| S | C24 | C25 | H24 | 7.5° | 0.6° |
| O1 | S | O2 | C26 | 125.5° | 132.0° |
| O1 | S | C26 | C27 | 158.8° | 66.5° |
| O1 | S | C26 | H25 | 38.7° | 52.9° |
| O1 | S | C26 | H26 | 81.0° | 174.0° |
| O2 | S | C26 | C27 | 70.8° | 156.3° |
| O2 | S | C26 | H25 | 169.1° | 84.3° |
| O2 | S | C26 | H26 | 49.3° | 36.8° |
| S | C26 | C27 | H25 | 120.1° | 119.4° |
| S | C26 | C27 | H26 | 120.1° | 119.5° |
| S | C26 | C27 | C28 | 69.4° | 71.4° |
| S | C26 | H25 | H26 | 119.7° | 121.2° |
| S | C26 | C27 | H28 | 170.2° | 48.4° |
| S | C26 | C27 | H27 | 50.9° | 168.7° |
| C26 | C27 | C28 | H28 | 120.3° | 119.9° |
| C26 | C27 | C28 | H27 | 120.3° | 119.9° |
| C26 | C27 | C28 | C23 | 61.2° | 61.4° |
| C27 | C26 | H25 | H26 | 119.8° | 121.2° |
| C26 | C27 | C28 | H29 | 59.1° | 177.4° |
| C26 | C27 | C28 | H30 | 178.6° | 59.6° |
| C26 | C27 | H28 | H27 | 119.1° | 120.2° |
| C27 | C28 | C23 | H29 | 120.3° | 121.2° |
| C27 | C28 | C23 | H30 | 120.2° | 121.1° |
| C28 | C27 | C26 | H25 | 50.7° | 169.2° |
| C28 | C27 | C26 | H26 | 170.5° | 48.1° |
| C27 | C28 | H29 | H30 | 119.3° | 117.8° |
| C28 | C27 | H28 | H27 | 119.0° | 120.2° |
| C28 | C23 | C22 | H23 | 5.1° | 1.7° |
| C23 | C28 | H29 | H30 | 119.3° | 117.9° |
| C23 | C28 | C27 | H28 | 178.5° | 58.4° |
| C23 | C28 | C27 | H27 | 59.1° | 178.6° |
| H12 | C10 | C9 | H11 | 0.3° | 0.0° |
| H15 | C15 | H14 | H16 | 120.0° | 120.0° |
| H22 | C21 | C22 | H23 | 2.2° | 0.1° |
| H25 | C26 | C27 | H28 | 69.7° | 71.0° |
| H25 | C26 | C27 | H27 | 171.0° | 49.3° |
| H26 | C26 | C27 | H28 | 50.1° | 167.9° |
| H26 | C26 | C27 | H27 | 69.2° | 71.9° |
| H29 | C28 | C27 | H28 | 61.3° | 62.7° |
| H29 | C28 | C27 | H27 | 179.4° | 57.5° |
| H30 | C28 | C27 | H28 | 58.2° | 179.5° |
| H30 | C28 | C27 | H27 | 61.1° | 60.3° |
| H | C3 | C1 | H5 | 177.1° | 65.1° |
| H | C3 | N | H9 | 150.2° | 145.0° |
| H5 | C1 | C2 | H8 | 62.8° | NaN° |
| H5 | C1 | C2 | H7 | 57.2° | 60.0° |
| H5 | C1 | C2 | H6 | 177.2° | 59.9° |
| H5 | C1 | C | H3 | 62.9° | 180.0° |
| H5 | C1 | C | H2 | 177.1° | 60.0° |
| H5 | C1 | C | H4 | 57.1° | 60.0° |
| H8 | C2 | H7 | H6 | 120.0° | 120.0° |
| H3 | C | H2 | H4 | 120.0° | 120.0° |
| H18 | C16 | H19 | H17 | 120.0° | 120.0° |
