A1ISK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.52Å | |
| C7 | O1 | sing | 1.45Å | 1.45Å | |
| O1 | C8 | sing | 1.35Å | 1.36Å | |
| C8 | N1 | sing | 1.35Å | 1.35Å | |
| C8 | O2 | doub | 1.21Å | 1.22Å | |
| N1 | C9 | sing | 1.46Å | 1.45Å | |
| C9 | C10 | sing | 1.51Å | 1.52Å | |
| C9 | C11 | sing | 1.53Å | 1.54Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C11 | C13 | sing | 1.53Å | 1.52Å | |
| C10 | O3 | doub | 1.21Å | 1.23Å | |
| C10 | N2 | sing | 1.35Å | 1.34Å | |
| N2 | C14 | sing | 1.46Å | 1.44Å | |
| C14 | C15 | sing | 1.51Å | 1.51Å | |
| C15 | N3 | sing | 1.35Å | 1.34Å | |
| C14 | C16 | sing | 1.53Å | 1.51Å | |
| C16 | C17 | sing | 1.53Å | 1.53Å | |
| N3 | C18 | sing | 1.47Å | 1.46Å | |
| C15 | O4 | doub | 1.21Å | 1.21Å | |
| C17 | C19 | sing | 1.53Å | 1.51Å | |
| C17 | C20 | sing | 1.53Å | 1.48Å | |
| C18 | C21 | sing | 1.53Å | 1.55Å | |
| C18 | C22 | sing | 1.53Å | 1.53Å | |
| C21 | C23 | sing | 1.51Å | 1.50Å | |
| C22 | C24 | sing | 1.53Å | 1.52Å | |
| C24 | C25 | sing | 1.55Å | 1.54Å | |
| C25 | C26 | sing | 1.55Å | 1.55Å | |
| C26 | N4 | sing | 1.47Å | 1.46Å | |
| N4 | C27 | sing | 1.34Å | 1.34Å | |
| C24 | C27 | sing | 1.51Å | 1.53Å | |
| C27 | O5 | doub | 1.21Å | 1.28Å | |
| C21 | O6 | sing | 1.43Å | 1.42Å | |
| C23 | N5 | doub | 1.29Å | 1.32Å | Aromatic |
| N5 | C28 | sing | 1.34Å | 1.39Å | Aromatic |
| C28 | C29 | doub | 1.35Å | 1.33Å | Aromatic |
| C29 | S1 | sing | 1.71Å | 1.73Å | Aromatic |
| C23 | S1 | sing | 1.71Å | 1.76Å | Aromatic |
| C28 | C30 | sing | 1.47Å | 1.49Å | |
| C30 | O7 | doub | 1.22Å | 1.20Å | |
| C30 | O8 | sing | 1.35Å | 1.33Å | |
| O8 | C31 | sing | 1.45Å | 1.45Å | |
| N1 | H8 | sing | 0.97Å | 1.00Å | |
| N3 | H19 | sing | 0.97Å | 1.00Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C17 | H22 | sing | 1.09Å | 1.10Å | |
| C20 | H29 | sing | 1.09Å | 1.10Å | |
| C20 | H28 | sing | 1.09Å | 1.10Å | |
| C20 | H27 | sing | 1.09Å | 1.10Å | |
| C21 | H30 | sing | 1.09Å | 1.10Å | |
| C22 | H31 | sing | 1.09Å | 1.10Å | |
| C22 | H32 | sing | 1.09Å | 1.10Å | |
| C24 | H33 | sing | 1.09Å | 1.10Å | |
| C26 | H36 | sing | 1.09Å | 1.10Å | |
| C26 | H37 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| N2 | H17 | sing | 0.97Å | 1.00Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C16 | H21 | sing | 1.09Å | 1.10Å | |
| C16 | H20 | sing | 1.09Å | 1.10Å | |
| C18 | H23 | sing | 1.09Å | 1.10Å | |
| C19 | H26 | sing | 1.09Å | 1.10Å | |
| C19 | H24 | sing | 1.09Å | 1.10Å | |
| C19 | H25 | sing | 1.09Å | 1.10Å | |
| C25 | H34 | sing | 1.09Å | 1.10Å | |
| C25 | H35 | sing | 1.09Å | 1.10Å | |
| N4 | H38 | sing | 0.97Å | 1.00Å | |
| O6 | H39 | sing | 0.97Å | 0.95Å | |
| C29 | H40 | sing | 1.08Å | 1.08Å | |
| C31 | H43 | sing | 1.09Å | 1.10Å | |
| C31 | H41 | sing | 1.09Å | 1.10Å | |
| C31 | H42 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 120.5° | 120.0° |
| C2 | C1 | C6 | 120.7° | 120.0° |
| C2 | C1 | H1 | 119.7° | 120.0° |
| C1 | C2 | H2 | 119.7° | 120.0° |
| C2 | C3 | C4 | 119.8° | 120.0° |
| C3 | C2 | H2 | 119.8° | 120.0° |
| C2 | C3 | H3 | 120.1° | 120.0° |
| C3 | C4 | C5 | 119.6° | 120.0° |
| C3 | C4 | H4 | 120.2° | 120.0° |
| C4 | C3 | H3 | 120.1° | 120.0° |
| C4 | C5 | C6 | 121.1° | 120.1° |
| C5 | C4 | H4 | 120.2° | 120.0° |
| C4 | C5 | H5 | 119.4° | 120.0° |
| C5 | C6 | C1 | 118.3° | 120.0° |
| C5 | C6 | C7 | 122.3° | 120.0° |
| C6 | C5 | H5 | 119.5° | 119.9° |
| C1 | C6 | C7 | 119.4° | 120.0° |
| C6 | C1 | H1 | 119.6° | 120.0° |
| C6 | C7 | O1 | 112.8° | 109.4° |
| C6 | C7 | H7 | 108.6° | 109.5° |
| C6 | C7 | H6 | 108.6° | 109.5° |
| C7 | O1 | C8 | 119.8° | 117.0° |
| O1 | C7 | H7 | 108.6° | 109.4° |
| O1 | C7 | H6 | 108.6° | 109.5° |
| O1 | C8 | N1 | 115.2° | 120.0° |
| O1 | C8 | O2 | 122.2° | 120.0° |
| N1 | C8 | O2 | 122.3° | 120.0° |
| C8 | N1 | C9 | 118.6° | 120.0° |
| C8 | N1 | H8 | 120.7° | 120.0° |
| N1 | C9 | C10 | 108.0° | 109.5° |
| N1 | C9 | C11 | 111.8° | 109.5° |
| C9 | N1 | H8 | 120.7° | 120.0° |
| N1 | C9 | H9 | 109.0° | 109.5° |
| C10 | C9 | C11 | 111.9° | 109.5° |
| C9 | C10 | O3 | 120.2° | 119.9° |
| C9 | C10 | N2 | 116.4° | 120.0° |
| C10 | C9 | H9 | 108.0° | 109.5° |
| C9 | C11 | C12 | 111.1° | 109.5° |
| C9 | C11 | C13 | 111.0° | 109.4° |
| C11 | C9 | H9 | 107.9° | 109.4° |
| C9 | C11 | H10 | 107.9° | 109.5° |
| C12 | C11 | C13 | 110.5° | 109.5° |
| C12 | C11 | H10 | 108.1° | 109.5° |
| C11 | C12 | H12 | 109.5° | 109.5° |
| C11 | C12 | H13 | 109.5° | 109.5° |
| C11 | C12 | H11 | 109.5° | 109.4° |
| C11 | C13 | H15 | 109.5° | 109.5° |
| C11 | C13 | H16 | 109.5° | 109.4° |
| C11 | C13 | H14 | 109.5° | 109.5° |
| C13 | C11 | H10 | 108.1° | 109.4° |
| O3 | C10 | N2 | 123.3° | 120.0° |
| C10 | N2 | C14 | 118.5° | 120.0° |
| C10 | N2 | H17 | 120.8° | 120.0° |
| N2 | C14 | C15 | 113.6° | 109.5° |
| N2 | C14 | C16 | 107.6° | 109.4° |
| C14 | N2 | H17 | 120.8° | 120.0° |
| N2 | C14 | H18 | 107.1° | 109.5° |
| C14 | C15 | N3 | 115.8° | 120.0° |
| C15 | C14 | C16 | 115.4° | 109.4° |
| C14 | C15 | O4 | 120.0° | 120.0° |
| C15 | C14 | H18 | 106.3° | 109.5° |
| C15 | N3 | C18 | 122.9° | 120.0° |
| N3 | C15 | O4 | 124.2° | 120.0° |
| C15 | N3 | H19 | 118.5° | 120.0° |
| C14 | C16 | C17 | 106.8° | 109.5° |
| C16 | C14 | H18 | 106.3° | 109.4° |
| C14 | C16 | H21 | 110.1° | 109.5° |
| C14 | C16 | H20 | 110.2° | 109.5° |
| C16 | C17 | C19 | 110.4° | 109.5° |
| C16 | C17 | C20 | 113.9° | 109.5° |
| C16 | C17 | H22 | 106.0° | 109.5° |
| C17 | C16 | H21 | 110.2° | 109.4° |
| C17 | C16 | H20 | 110.1° | 109.5° |
| N3 | C18 | C21 | 110.9° | 109.4° |
| N3 | C18 | C22 | 110.1° | 109.5° |
| C18 | N3 | H19 | 118.6° | 120.0° |
| N3 | C18 | H23 | 108.0° | 109.4° |
| C19 | C17 | C20 | 113.3° | 109.5° |
| C19 | C17 | H22 | 106.2° | 109.5° |
| C17 | C19 | H26 | 109.5° | 109.5° |
| C17 | C19 | H24 | 109.4° | 109.5° |
| C17 | C19 | H25 | 109.4° | 109.5° |
| C20 | C17 | H22 | 106.5° | 109.5° |
| C17 | C20 | H29 | 109.5° | 109.5° |
| C17 | C20 | H28 | 109.4° | 109.5° |
| C17 | C20 | H27 | 109.5° | 109.4° |
| C21 | C18 | C22 | 113.4° | 109.5° |
| C18 | C21 | C23 | 110.3° | 109.4° |
| C18 | C21 | O6 | 109.4° | 109.5° |
| C18 | C21 | H30 | 110.6° | 109.5° |
| C21 | C18 | H23 | 107.0° | 109.5° |
| C18 | C22 | C24 | 115.1° | 109.5° |
| C18 | C22 | H31 | 108.1° | 109.5° |
| C18 | C22 | H32 | 108.0° | 109.4° |
| C22 | C18 | H23 | 107.2° | 109.5° |
| C23 | C21 | O6 | 102.4° | 109.5° |
| C21 | C23 | N5 | 124.9° | 124.7° |
| C21 | C23 | S1 | 123.0° | 124.7° |
| C23 | C21 | H30 | 111.3° | 109.4° |
| C22 | C24 | C25 | 116.6° | 110.5° |
| C22 | C24 | C27 | 114.8° | 110.5° |
| C24 | C22 | H31 | 108.0° | 109.5° |
| C24 | C22 | H32 | 108.1° | 109.5° |
| C22 | C24 | H33 | 107.0° | 110.4° |
| C24 | C25 | C26 | 104.0° | 101.7° |
| C25 | C24 | C27 | 104.1° | 104.2° |
| C25 | C24 | H33 | 106.8° | 110.5° |
| C24 | C25 | H34 | 110.8° | 111.0° |
| C24 | C25 | H35 | 110.8° | 111.0° |
| C25 | C26 | N4 | 102.8° | 105.5° |
| C25 | C26 | H36 | 111.1° | 110.2° |
| C25 | C26 | H37 | 111.1° | 110.3° |
| C26 | C25 | H34 | 110.8° | 111.0° |
| C26 | C25 | H35 | 110.8° | 111.0° |
| C26 | N4 | C27 | 114.9° | 111.3° |
| N4 | C26 | H36 | 111.1° | 110.2° |
| N4 | C26 | H37 | 111.1° | 110.3° |
| C26 | N4 | H38 | 122.5° | 124.3° |
| N4 | C27 | C24 | 108.1° | 110.1° |
| N4 | C27 | O5 | 125.7° | 125.0° |
| C27 | N4 | H38 | 122.5° | 124.4° |
| C24 | C27 | O5 | 126.1° | 124.9° |
| C27 | C24 | H33 | 107.0° | 110.6° |
| O6 | C21 | H30 | 112.5° | 109.5° |
| C21 | O6 | H39 | 109.5° | 114.0° |
| C23 | N5 | C28 | 112.9° | 115.8° |
| N5 | C23 | S1 | 112.1° | 110.5° |
| N5 | C28 | C29 | 114.0° | 113.7° |
| N5 | C28 | C30 | 119.9° | 123.1° |
| C28 | C29 | S1 | 112.1° | 108.8° |
| C29 | C28 | C30 | 126.1° | 123.2° |
| C28 | C29 | H40 | 124.0° | 125.5° |
| C29 | S1 | C23 | 88.9° | 91.2° |
| S1 | C29 | H40 | 124.0° | 125.6° |
| C28 | C30 | O7 | 124.3° | 120.0° |
| C28 | C30 | O8 | 111.2° | 120.0° |
| O7 | C30 | O8 | 124.5° | 120.0° |
| C30 | O8 | C31 | 114.7° | 117.0° |
| O8 | C31 | H43 | 109.5° | 109.5° |
| O8 | C31 | H41 | 109.5° | 109.5° |
| O8 | C31 | H42 | 109.5° | 109.5° |
| H7 | C7 | H6 | 109.5° | 109.5° |
| H15 | C13 | H16 | 109.4° | 109.5° |
| H15 | C13 | H14 | 109.5° | 109.5° |
| H16 | C13 | H14 | 109.5° | 109.4° |
| H29 | C20 | H28 | 109.5° | 109.5° |
| H29 | C20 | H27 | 109.4° | 109.5° |
| H28 | C20 | H27 | 109.5° | 109.5° |
| H31 | C22 | H32 | 109.5° | 109.5° |
| H36 | C26 | H37 | 109.5° | 110.3° |
| H12 | C12 | H13 | 109.4° | 109.5° |
| H12 | C12 | H11 | 109.5° | 109.4° |
| H13 | C12 | H11 | 109.5° | 109.5° |
| H21 | C16 | H20 | 109.5° | 109.5° |
| H26 | C19 | H24 | 109.5° | 109.5° |
| H26 | C19 | H25 | 109.5° | 109.5° |
| H24 | C19 | H25 | 109.5° | 109.5° |
| H34 | C25 | H35 | 109.5° | 110.9° |
| H43 | C31 | H41 | 109.4° | 109.5° |
| H43 | C31 | H42 | 109.5° | 109.5° |
| H41 | C31 | H42 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H2 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 1.5° | 0.6° |
| C2 | C1 | C6 | C5 | 0.4° | 0.0° |
| C2 | C1 | C6 | H1 | 180.0° | 179.8° |
| C2 | C1 | C6 | C7 | 176.6° | 180.0° |
| C1 | C2 | C3 | H3 | 178.5° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.4° |
| C2 | C3 | C4 | C5 | 1.5° | 0.6° |
| C3 | C2 | C1 | C6 | 0.6° | 0.3° |
| C2 | C3 | C4 | H4 | 178.5° | 179.7° |
| C3 | C2 | C1 | H1 | 179.4° | 180.0° |
| C3 | C4 | C5 | H4 | 180.0° | 179.6° |
| C3 | C4 | C5 | C6 | 0.5° | 0.4° |
| C3 | C4 | C5 | H5 | 179.5° | 179.7° |
| C4 | C3 | C2 | H2 | 178.5° | 179.7° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 0.4° | 0.1° |
| C4 | C5 | C6 | C7 | 176.5° | 179.9° |
| C5 | C4 | C3 | H3 | 178.6° | 180.0° |
| C5 | C6 | C1 | C7 | 176.2° | 180.0° |
| C5 | C6 | C7 | O1 | 2.7° | 90.0° |
| C6 | C5 | C4 | H4 | 179.5° | 180.0° |
| C5 | C6 | C7 | H7 | 117.8° | 150.0° |
| C5 | C6 | C7 | H6 | 123.2° | 30.0° |
| C5 | C6 | C1 | H1 | 179.6° | 179.8° |
| C1 | C6 | C7 | O1 | 178.8° | 90.0° |
| C1 | C6 | C5 | H5 | 179.6° | 180.0° |
| C1 | C6 | C7 | H7 | 58.3° | 30.0° |
| C1 | C6 | C7 | H6 | 60.7° | 150.0° |
| C6 | C1 | C2 | H2 | 179.4° | 180.0° |
| C6 | C7 | O1 | H7 | 120.5° | 120.0° |
| C6 | C7 | O1 | H6 | 120.5° | 120.0° |
| C6 | C7 | O1 | C8 | 74.5° | 180.0° |
| C7 | C6 | C5 | H5 | 3.5° | 0.0° |
| C6 | C7 | H7 | H6 | 118.5° | 120.0° |
| C7 | C6 | C1 | H1 | 3.4° | 0.2° |
| C7 | O1 | C8 | N1 | 56.2° | 180.0° |
| C7 | O1 | C8 | O2 | 117.7° | 0.0° |
| O1 | C7 | H7 | H6 | 118.5° | 120.0° |
| O1 | C8 | N1 | O2 | 173.9° | 180.0° |
| O1 | C8 | N1 | C9 | 176.4° | 180.0° |
| O1 | C8 | N1 | H8 | 3.7° | 0.3° |
| C8 | O1 | C7 | H7 | 46.0° | 60.0° |
| C8 | O1 | C7 | H6 | 165.0° | 60.0° |
| C8 | N1 | C9 | H8 | 180.0° | 179.7° |
| C8 | N1 | C9 | C10 | 108.3° | 155.3° |
| C8 | N1 | C9 | C11 | 128.1° | 84.7° |
| C8 | N1 | C9 | H9 | 8.9° | 35.3° |
| O2 | C8 | N1 | C9 | 2.5° | 0.0° |
| O2 | C8 | N1 | H8 | 177.5° | 179.7° |
| N1 | C9 | C10 | C11 | 123.5° | 120.0° |
| N1 | C9 | C10 | H9 | 117.8° | 120.1° |
| N1 | C9 | C11 | H9 | 119.9° | 120.0° |
| N1 | C9 | C11 | C12 | 172.3° | 64.1° |
| N1 | C9 | C11 | C13 | 64.3° | 55.9° |
| N1 | C9 | C10 | O3 | 69.5° | 11.1° |
| N1 | C9 | C10 | N2 | 114.0° | 168.9° |
| N1 | C9 | C11 | H10 | 54.0° | 175.9° |
| C10 | C9 | C11 | H9 | 118.7° | 119.9° |
| C10 | C9 | C11 | C12 | 50.9° | 175.9° |
| C10 | C9 | C11 | C13 | 174.3° | 64.1° |
| C9 | C10 | O3 | N2 | 176.2° | 180.0° |
| C9 | C10 | N2 | C14 | 179.8° | 175.3° |
| C10 | C9 | N1 | H8 | 71.7° | 25.0° |
| C10 | C9 | C11 | H10 | 67.4° | 55.8° |
| C9 | C10 | N2 | H17 | 0.2° | 4.7° |
| C9 | C11 | C12 | C13 | 123.7° | 120.0° |
| C9 | C11 | C12 | H10 | 118.2° | 120.0° |
| C9 | C11 | C13 | H10 | 118.1° | 120.0° |
| C11 | C9 | C10 | O3 | 54.0° | 108.9° |
| C11 | C9 | C10 | N2 | 122.4° | 71.1° |
| C11 | C9 | N1 | H8 | 51.9° | 95.0° |
| C9 | C11 | C13 | H15 | 180.0° | 60.0° |
| C9 | C11 | C13 | H16 | 60.0° | 180.0° |
| C9 | C11 | C13 | H14 | 60.0° | 60.1° |
| C9 | C11 | C12 | H12 | 180.0° | 66.2° |
| C9 | C11 | C12 | H13 | 60.0° | 173.8° |
| C9 | C11 | C12 | H11 | 60.0° | 53.7° |
| C12 | C11 | C13 | H10 | 118.1° | 120.0° |
| C12 | C11 | C13 | H15 | 56.2° | 180.0° |
| C12 | C11 | C13 | H16 | 63.8° | 60.0° |
| C12 | C11 | C13 | H14 | 176.2° | 60.0° |
| C12 | C11 | C9 | H9 | 67.9° | 55.9° |
| C11 | C12 | H12 | H13 | 120.0° | 120.0° |
| C11 | C12 | H12 | H11 | 120.0° | 119.9° |
| C11 | C12 | H13 | H11 | 120.0° | 120.0° |
| C11 | C13 | H15 | H16 | 120.0° | 120.0° |
| C11 | C13 | H15 | H14 | 120.0° | 120.1° |
| C11 | C13 | H16 | H14 | 120.0° | 120.0° |
| C13 | C11 | C9 | H9 | 55.6° | 175.9° |
| C13 | C11 | C12 | H12 | 56.3° | 53.8° |
| C13 | C11 | C12 | H13 | 176.3° | 66.2° |
| C13 | C11 | C12 | H11 | 63.7° | 173.7° |
| O3 | C10 | N2 | C14 | 3.5° | 4.7° |
| O3 | C10 | C9 | H9 | 172.7° | 131.1° |
| O3 | C10 | N2 | H17 | 176.5° | 175.3° |
| C10 | N2 | C14 | H17 | 180.0° | 180.0° |
| C10 | N2 | C14 | C15 | 79.1° | 155.0° |
| C10 | N2 | C14 | C16 | 151.9° | 85.0° |
| N2 | C10 | C9 | H9 | 3.8° | 48.9° |
| C10 | N2 | C14 | H18 | 37.9° | 35.0° |
| N2 | C14 | C15 | C16 | 125.0° | 120.0° |
| N2 | C14 | C15 | H18 | 117.5° | 120.1° |
| N2 | C14 | C15 | N3 | 141.0° | 180.0° |
| N2 | C14 | C16 | H18 | 114.5° | 120.0° |
| N2 | C14 | C16 | C17 | 75.5° | 65.0° |
| N2 | C14 | C15 | O4 | 39.8° | 0.1° |
| N2 | C14 | C16 | H21 | 44.1° | 175.0° |
| N2 | C14 | C16 | H20 | 164.9° | 55.0° |
| C14 | C15 | N3 | O4 | 179.1° | 179.9° |
| C15 | C14 | C16 | H18 | 117.5° | 120.0° |
| C15 | C14 | C16 | C17 | 156.5° | 175.0° |
| C14 | C15 | N3 | C18 | 175.5° | 177.6° |
| C14 | C15 | N3 | H19 | 4.5° | 2.4° |
| C15 | C14 | N2 | H17 | 100.9° | 25.0° |
| C15 | C14 | C16 | H21 | 83.9° | 55.0° |
| C15 | C14 | C16 | H20 | 36.9° | 65.0° |
| N3 | C15 | C14 | C16 | 94.0° | 60.0° |
| C15 | N3 | C18 | H19 | 180.0° | 180.0° |
| C15 | N3 | C18 | C21 | 121.7° | 131.5° |
| C15 | N3 | C18 | C22 | 112.1° | 108.5° |
| N3 | C15 | C14 | H18 | 23.5° | 60.0° |
| C15 | N3 | C18 | H23 | 4.7° | 11.5° |
| C14 | C16 | C17 | H21 | 119.6° | 120.0° |
| C14 | C16 | C17 | H20 | 119.6° | 120.0° |
| C16 | C14 | C15 | O4 | 85.2° | 120.0° |
| C14 | C16 | C17 | C19 | 100.5° | 175.0° |
| C14 | C16 | C17 | C20 | 130.7° | 65.0° |
| C14 | C16 | C17 | H22 | 14.0° | 55.0° |
| C16 | C14 | N2 | H17 | 28.1° | 95.0° |
| C14 | C16 | H21 | H20 | 121.3° | 120.0° |
| C16 | C17 | C19 | C20 | 129.1° | 120.0° |
| C16 | C17 | C19 | H22 | 114.4° | 120.0° |
| C16 | C17 | C20 | H22 | 116.4° | 120.0° |
| C16 | C17 | C20 | H29 | 180.0° | 60.0° |
| C16 | C17 | C20 | H28 | 60.0° | 180.0° |
| C16 | C17 | C20 | H27 | 60.0° | 60.0° |
| C17 | C16 | C14 | H18 | 39.0° | 55.0° |
| C17 | C16 | H21 | H20 | 121.2° | 120.0° |
| C16 | C17 | C19 | H26 | 180.0° | 180.0° |
| C16 | C17 | C19 | H24 | 60.0° | 60.0° |
| C16 | C17 | C19 | H25 | 60.0° | 60.0° |
| C18 | N3 | C15 | O4 | 5.4° | 2.3° |
| N3 | C18 | C21 | C22 | 124.4° | 120.0° |
| N3 | C18 | C21 | H23 | 117.6° | 119.9° |
| N3 | C18 | C22 | H23 | 117.3° | 119.9° |
| N3 | C18 | C21 | C23 | 78.4° | 175.0° |
| N3 | C18 | C22 | C24 | 63.4° | 60.4° |
| N3 | C18 | C21 | O6 | 169.7° | 65.0° |
| N3 | C18 | C21 | H30 | 45.1° | 55.0° |
| N3 | C18 | C22 | H31 | 57.5° | 179.5° |
| N3 | C18 | C22 | H32 | 175.8° | 59.5° |
| O4 | C15 | N3 | H19 | 174.7° | 177.7° |
| O4 | C15 | C14 | H18 | 157.3° | 120.0° |
| C19 | C17 | C20 | H22 | 116.3° | 120.0° |
| C19 | C17 | C20 | H29 | 52.7° | 180.0° |
| C19 | C17 | C20 | H28 | 67.3° | 60.0° |
| C19 | C17 | C20 | H27 | 172.7° | 60.0° |
| C19 | C17 | C16 | H21 | 19.1° | 65.0° |
| C19 | C17 | C16 | H20 | 139.9° | 55.0° |
| C17 | C19 | H26 | H24 | 120.0° | 120.0° |
| C17 | C19 | H26 | H25 | 120.0° | 120.0° |
| C17 | C19 | H24 | H25 | 120.0° | 120.0° |
| C17 | C20 | H29 | H28 | 120.0° | 120.0° |
| C17 | C20 | H29 | H27 | 120.0° | 120.0° |
| C17 | C20 | H28 | H27 | 120.0° | 120.0° |
| C20 | C17 | C16 | H21 | 109.7° | 55.0° |
| C20 | C17 | C16 | H20 | 11.1° | 175.0° |
| C20 | C17 | C19 | H26 | 50.9° | 60.0° |
| C20 | C17 | C19 | H24 | 170.9° | 180.0° |
| C20 | C17 | C19 | H25 | 69.1° | 60.0° |
| C21 | C18 | C22 | H23 | 117.8° | 120.0° |
| C18 | C21 | C23 | O6 | 116.4° | 120.0° |
| C18 | C21 | C23 | H30 | 123.1° | 120.0° |
| C21 | C18 | C22 | C24 | 171.8° | 179.5° |
| C18 | C21 | O6 | H30 | 123.4° | 120.0° |
| C18 | C21 | C23 | N5 | 47.2° | 105.0° |
| C18 | C21 | C23 | S1 | 133.5° | 74.7° |
| C21 | C18 | N3 | H19 | 58.4° | 48.5° |
| C21 | C18 | C22 | H31 | 67.4° | 59.5° |
| C21 | C18 | C22 | H32 | 51.0° | 60.5° |
| C18 | C21 | O6 | H39 | 180.0° | 60.0° |
| C22 | C18 | C21 | C23 | 157.2° | 65.0° |
| C18 | C22 | C24 | H31 | 120.8° | 120.0° |
| C18 | C22 | C24 | H32 | 120.8° | 120.0° |
| C18 | C22 | C24 | C25 | 66.3° | 162.0° |
| C18 | C22 | C24 | C27 | 171.6° | 83.2° |
| C22 | C18 | C21 | O6 | 45.3° | 55.0° |
| C22 | C18 | N3 | H19 | 67.9° | 71.5° |
| C22 | C18 | C21 | H30 | 79.3° | 175.1° |
| C18 | C22 | H31 | H32 | 117.4° | 120.0° |
| C18 | C22 | C24 | H33 | 53.0° | 39.5° |
| C23 | C21 | O6 | H30 | 119.6° | 120.0° |
| C21 | C23 | N5 | S1 | 179.4° | 179.7° |
| C21 | C23 | N5 | C28 | 177.9° | 180.0° |
| C21 | C23 | S1 | C29 | 178.2° | 180.0° |
| C23 | C21 | C18 | H23 | 39.2° | 55.0° |
| C23 | C21 | O6 | H39 | 63.0° | 60.0° |
| C22 | C24 | C25 | C27 | 127.5° | 118.7° |
| C22 | C24 | C25 | H33 | 119.5° | 122.5° |
| C22 | C24 | C25 | C26 | 150.1° | 143.5° |
| C22 | C24 | C27 | N4 | 141.8° | 134.9° |
| C22 | C24 | C27 | H33 | 118.5° | 122.6° |
| C22 | C24 | C27 | O5 | 42.1° | 45.1° |
| C24 | C22 | H31 | H32 | 117.4° | 120.0° |
| C24 | C22 | C18 | H23 | 53.9° | 59.5° |
| C22 | C24 | C25 | H34 | 31.0° | 25.4° |
| C22 | C24 | C25 | H35 | 90.8° | 98.4° |
| C24 | C25 | C26 | H34 | 119.1° | 118.1° |
| C24 | C25 | C26 | H35 | 119.1° | 118.1° |
| C24 | C25 | C26 | N4 | 23.7° | 25.4° |
| C25 | C24 | C27 | N4 | 13.2° | 16.2° |
| C25 | C24 | C27 | H33 | 112.9° | 118.7° |
| C25 | C24 | C27 | O5 | 170.7° | 163.8° |
| C25 | C24 | C22 | H31 | 172.8° | 42.0° |
| C25 | C24 | C22 | H32 | 54.5° | 78.0° |
| C24 | C25 | C26 | H36 | 142.6° | 144.4° |
| C24 | C25 | C26 | H37 | 95.3° | 93.6° |
| C24 | C25 | H34 | H35 | 122.6° | 123.8° |
| C25 | C26 | N4 | H36 | 118.9° | 118.9° |
| C25 | C26 | N4 | H37 | 119.0° | 119.1° |
| C25 | C26 | N4 | C27 | 17.1° | 17.1° |
| C26 | C25 | C24 | C27 | 22.6° | 24.8° |
| C26 | C25 | C24 | H33 | 90.4° | 94.0° |
| C25 | C26 | H36 | H37 | 123.1° | 122.0° |
| C26 | C25 | H34 | H35 | 122.5° | 123.8° |
| C25 | C26 | N4 | H38 | 162.9° | 163.0° |
| C26 | N4 | C27 | H38 | 180.0° | 179.9° |
| C26 | N4 | C27 | C24 | 2.6° | 0.5° |
| C26 | N4 | C27 | O5 | 173.6° | 179.5° |
| N4 | C26 | H36 | H37 | 123.1° | 122.0° |
| N4 | C26 | C25 | H34 | 95.5° | 92.7° |
| N4 | C26 | C25 | H35 | 142.8° | 143.6° |
| N4 | C27 | C24 | O5 | 176.1° | 180.0° |
| N4 | C27 | C24 | H33 | 99.6° | 102.5° |
| C27 | N4 | C26 | H36 | 136.0° | 136.0° |
| C27 | N4 | C26 | H37 | 101.8° | 102.0° |
| C27 | C24 | C22 | H31 | 50.7° | 156.8° |
| C27 | C24 | C22 | H32 | 67.6° | 36.8° |
| C27 | C24 | C25 | H34 | 96.5° | 93.3° |
| C27 | C24 | C25 | H35 | 141.7° | 142.9° |
| C24 | C27 | N4 | H38 | 177.4° | 179.6° |
| O5 | C27 | C24 | H33 | 76.5° | 77.5° |
| O5 | C27 | N4 | H38 | 6.5° | 0.3° |
| O6 | C21 | C23 | N5 | 163.6° | 135.0° |
| O6 | C21 | C23 | S1 | 17.1° | 45.3° |
| O6 | C21 | C18 | H23 | 72.7° | 175.0° |
| C23 | N5 | C28 | C29 | 1.1° | 0.1° |
| N5 | C23 | S1 | C29 | 1.2° | 0.3° |
| C23 | N5 | C28 | C30 | 178.4° | 179.7° |
| N5 | C23 | C21 | H30 | 76.0° | 15.0° |
| N5 | C28 | C29 | C30 | 179.4° | 179.8° |
| N5 | C28 | C29 | S1 | 0.1° | 0.2° |
| C28 | N5 | C23 | S1 | 1.5° | 0.3° |
| N5 | C28 | C30 | O7 | 1.6° | 179.8° |
| N5 | C28 | C30 | O8 | 176.6° | 0.3° |
| N5 | C28 | C29 | H40 | 179.9° | 179.7° |
| C28 | C29 | S1 | H40 | 180.0° | 179.9° |
| C28 | C29 | S1 | C23 | 0.6° | 0.3° |
| C29 | C28 | C30 | O7 | 177.8° | 0.0° |
| C29 | C28 | C30 | O8 | 4.0° | 180.0° |
| S1 | C29 | C28 | C30 | 179.3° | 179.9° |
| S1 | C23 | C21 | H30 | 103.4° | 165.3° |
| C23 | S1 | C29 | H40 | 179.4° | 179.6° |
| C28 | C30 | O7 | O8 | 178.0° | 179.9° |
| C28 | C30 | O8 | C31 | 165.5° | 180.0° |
| C30 | C28 | C29 | H40 | 0.7° | 0.1° |
| O7 | C30 | O8 | C31 | 12.7° | 0.1° |
| C30 | O8 | C31 | H43 | 180.0° | 60.0° |
| C30 | O8 | C31 | H41 | 60.0° | 60.0° |
| C30 | O8 | C31 | H42 | 60.0° | 180.0° |
| O8 | C31 | H43 | H41 | 120.0° | 120.0° |
| O8 | C31 | H43 | H42 | 120.0° | 120.0° |
| O8 | C31 | H41 | H42 | 120.0° | 120.0° |
| H8 | N1 | C9 | H9 | 171.1° | 145.0° |
| H19 | N3 | C18 | H23 | 175.3° | 168.5° |
| H4 | C4 | C5 | H5 | 0.5° | 0.0° |
| H4 | C4 | C3 | H3 | 1.5° | 0.3° |
| H15 | C13 | H16 | H14 | 120.0° | 120.0° |
| H15 | C13 | C11 | H10 | 61.9° | 60.0° |
| H16 | C13 | C11 | H10 | 178.1° | 60.0° |
| H14 | C13 | C11 | H10 | 58.1° | 180.0° |
| H22 | C17 | C20 | H29 | 63.6° | 60.0° |
| H22 | C17 | C20 | H28 | 176.4° | 60.0° |
| H22 | C17 | C20 | H27 | 56.4° | 180.0° |
| H22 | C17 | C16 | H21 | 133.6° | 175.0° |
| H22 | C17 | C16 | H20 | 105.6° | 65.0° |
| H22 | C17 | C19 | H26 | 65.6° | 60.0° |
| H22 | C17 | C19 | H24 | 54.4° | 60.0° |
| H22 | C17 | C19 | H25 | 174.4° | 180.0° |
| H29 | C20 | H28 | H27 | 120.0° | 120.0° |
| H30 | C21 | C18 | H23 | 162.7° | 64.9° |
| H30 | C21 | O6 | H39 | 56.6° | 180.0° |
| H31 | C22 | C24 | H33 | 67.8° | 80.5° |
| H31 | C22 | C18 | H23 | 174.8° | 60.5° |
| H32 | C22 | C24 | H33 | 173.9° | 159.5° |
| H32 | C22 | C18 | H23 | 66.9° | 179.5° |
| H33 | C24 | C25 | H34 | 150.5° | 147.9° |
| H33 | C24 | C25 | H35 | 28.7° | 24.1° |
| H36 | C26 | C25 | H34 | 23.5° | 26.3° |
| H36 | C26 | C25 | H35 | 98.3° | 97.5° |
| H36 | C26 | N4 | H38 | 44.0° | 44.1° |
| H37 | C26 | C25 | H34 | 145.6° | 148.3° |
| H37 | C26 | C25 | H35 | 23.9° | 24.5° |
| H37 | C26 | N4 | H38 | 78.2° | 77.9° |
| H1 | C1 | C2 | H2 | 0.6° | 0.2° |
| H2 | C2 | C3 | H3 | 1.5° | 0.3° |
| H9 | C9 | C11 | H10 | 173.8° | 64.1° |
| H10 | C11 | C12 | H12 | 61.8° | 173.8° |
| H10 | C11 | C12 | H13 | 58.2° | 53.7° |
| H10 | C11 | C12 | H11 | 178.2° | 66.3° |
| H12 | C12 | H13 | H11 | 120.0° | 120.0° |
| H17 | N2 | C14 | H18 | 142.1° | 145.1° |
| H18 | C14 | C16 | H21 | 158.6° | 65.0° |
| H18 | C14 | C16 | H20 | 80.6° | 175.0° |
| H26 | C19 | H24 | H25 | 120.0° | 120.0° |
| H43 | C31 | H41 | H42 | 120.0° | 120.0° |
