A1JIB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C3 | sing | 1.51Å | 1.50Å | |
| N1 | C3 | doub | 1.32Å | 1.35Å | Aromatic |
| N1 | C2 | sing | 1.32Å | 1.37Å | Aromatic |
| O1 | S1 | doub | 1.42Å | 1.43Å | |
| C3 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C2 | C32 | doub | 1.38Å | 1.40Å | Aromatic |
| C26 | C25 | sing | 1.54Å | 1.54Å | |
| C26 | C27 | sing | 1.55Å | 1.50Å | |
| S1 | O2 | doub | 1.42Å | 1.42Å | |
| S1 | N2 | sing | 1.66Å | 1.63Å | |
| S1 | C13 | sing | 1.76Å | 1.76Å | |
| C5 | C6 | sing | 1.51Å | 1.51Å | |
| C5 | C31 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | N2 | sing | 1.47Å | 1.47Å | |
| N2 | C7 | sing | 1.46Å | 1.48Å | |
| C25 | C24 | sing | 1.54Å | 1.55Å | |
| C27 | C28 | sing | 1.55Å | 1.53Å | |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C32 | C31 | sing | 1.39Å | 1.39Å | Aromatic |
| C32 | C33 | sing | 1.51Å | 1.51Å | |
| C13 | C30 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.53Å | 1.51Å | |
| C9 | C8 | sing | 1.53Å | 1.49Å | |
| C10 | N3 | sing | 1.47Å | 1.49Å | |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C30 | C29 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.53Å | 1.50Å | |
| C28 | C24 | sing | 1.54Å | 1.52Å | |
| C24 | N4 | sing | 1.46Å | 1.47Å | |
| C8 | C12 | sing | 1.53Å | 1.51Å | |
| C17 | N4 | sing | 1.47Å | 1.47Å | |
| C17 | C18 | sing | 1.51Å | 1.51Å | |
| N3 | C11 | sing | 1.47Å | 1.49Å | |
| N4 | S2 | sing | 1.66Å | 1.66Å | |
| C16 | C29 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | S2 | sing | 1.76Å | 1.75Å | |
| C23 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.53Å | 1.52Å | |
| S2 | O3 | doub | 1.42Å | 1.43Å | |
| S2 | O4 | doub | 1.42Å | 1.43Å | |
| C22 | C21 | doub | 1.38Å | 1.37Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | CL1 | sing | 1.74Å | 1.74Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H18 | sing | 1.09Å | 1.10Å | |
| C11 | H19 | sing | 1.09Å | 1.10Å | |
| C12 | H20 | sing | 1.09Å | 1.10Å | |
| C12 | H21 | sing | 1.09Å | 1.10Å | |
| C14 | H22 | sing | 1.08Å | 1.08Å | |
| C15 | H23 | sing | 1.08Å | 1.08Å | |
| C17 | H24 | sing | 1.09Å | 1.10Å | |
| C17 | H25 | sing | 1.09Å | 1.10Å | |
| C19 | H26 | sing | 1.08Å | 1.08Å | |
| C20 | H27 | sing | 1.08Å | 1.08Å | |
| C22 | H28 | sing | 1.08Å | 1.08Å | |
| C23 | H29 | sing | 1.08Å | 1.08Å | |
| C24 | H30 | sing | 1.09Å | 1.10Å | |
| C25 | H31 | sing | 1.09Å | 1.10Å | |
| C25 | H32 | sing | 1.09Å | 1.10Å | |
| C26 | H33 | sing | 1.09Å | 1.10Å | |
| C26 | H34 | sing | 1.09Å | 1.10Å | |
| C27 | H35 | sing | 1.09Å | 1.10Å | |
| C27 | H36 | sing | 1.09Å | 1.10Å | |
| C28 | H38 | sing | 1.09Å | 1.10Å | |
| C28 | H37 | sing | 1.09Å | 1.10Å | |
| C29 | H39 | sing | 1.08Å | 1.08Å | |
| C30 | H40 | sing | 1.08Å | 1.08Å | |
| C31 | H41 | sing | 1.08Å | 1.08Å | |
| C33 | H43 | sing | 1.09Å | 1.10Å | |
| C33 | H44 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| N3 | H16 | sing | 1.01Å | 1.00Å | |
| C33 | F1 | sing | 1.40Å | 1.49Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C3 | N1 | 116.5° | 119.6° |
| C4 | C3 | C5 | 121.3° | 119.6° |
| C3 | C4 | H6 | 109.5° | 109.5° |
| C3 | C4 | H4 | 109.5° | 109.5° |
| C3 | C4 | H5 | 109.4° | 109.4° |
| C3 | N1 | C2 | 119.0° | 121.7° |
| N1 | C3 | C5 | 122.2° | 120.8° |
| N1 | C2 | C1 | 116.0° | 119.6° |
| N1 | C2 | C32 | 122.2° | 120.8° |
| O1 | S1 | O2 | 119.0° | 123.2° |
| O1 | S1 | N2 | 108.3° | 106.4° |
| O1 | S1 | C13 | 108.0° | 106.4° |
| C3 | C5 | C6 | 121.8° | 120.4° |
| C3 | C5 | C31 | 117.9° | 119.1° |
| C1 | C2 | C32 | 121.7° | 119.6° |
| C2 | C1 | H3 | 109.5° | 109.4° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.4° |
| C2 | C32 | C31 | 117.3° | 119.1° |
| C2 | C32 | C33 | 123.1° | 120.5° |
| C25 | C26 | C27 | 101.5° | 104.1° |
| C26 | C25 | C24 | 103.9° | 106.6° |
| C26 | C25 | H31 | 110.8° | 110.1° |
| C26 | C25 | H32 | 110.8° | 110.1° |
| C25 | C26 | H33 | 111.4° | 110.4° |
| C25 | C26 | H34 | 111.4° | 110.5° |
| C26 | C27 | C28 | 98.8° | 102.8° |
| C27 | C26 | H33 | 111.4° | 110.5° |
| C27 | C26 | H34 | 111.4° | 110.5° |
| C26 | C27 | H35 | 112.1° | 110.8° |
| C26 | C27 | H36 | 112.1° | 110.7° |
| O2 | S1 | N2 | 107.3° | 106.4° |
| O2 | S1 | C13 | 106.8° | 106.4° |
| N2 | S1 | C13 | 106.8° | 107.2° |
| S1 | N2 | C6 | 118.0° | 120.0° |
| S1 | N2 | C7 | 111.1° | 120.0° |
| S1 | C13 | C14 | 119.5° | 120.0° |
| S1 | C13 | C30 | 119.6° | 120.0° |
| C6 | C5 | C31 | 120.3° | 120.4° |
| C5 | C6 | N2 | 116.9° | 109.5° |
| C5 | C6 | H7 | 107.6° | 109.4° |
| C5 | C6 | H8 | 107.6° | 109.4° |
| C5 | C31 | C32 | 121.4° | 118.4° |
| C5 | C31 | H41 | 119.3° | 120.8° |
| C6 | N2 | C7 | 114.9° | 120.0° |
| N2 | C6 | H7 | 107.6° | 109.5° |
| N2 | C6 | H8 | 107.6° | 109.5° |
| N2 | C7 | C8 | 114.2° | 109.5° |
| N2 | C7 | H10 | 108.3° | 109.5° |
| N2 | C7 | H9 | 108.3° | 109.4° |
| C25 | C24 | C28 | 104.0° | 106.6° |
| C25 | C24 | N4 | 112.3° | 110.1° |
| C25 | C24 | H30 | 105.3° | 110.0° |
| C24 | C25 | H31 | 110.9° | 110.0° |
| C24 | C25 | H32 | 110.8° | 110.0° |
| C27 | C28 | C24 | 103.7° | 104.1° |
| C28 | C27 | H35 | 112.1° | 110.8° |
| C28 | C27 | H36 | 112.1° | 110.8° |
| C27 | C28 | H38 | 110.9° | 110.5° |
| C27 | C28 | H37 | 110.9° | 110.5° |
| C13 | C14 | C15 | 119.4° | 120.0° |
| C14 | C13 | C30 | 120.9° | 120.0° |
| C13 | C14 | H22 | 120.3° | 119.9° |
| C14 | C15 | C16 | 119.8° | 120.0° |
| C15 | C14 | H22 | 120.3° | 120.0° |
| C14 | C15 | H23 | 120.1° | 120.0° |
| C31 | C32 | C33 | 119.6° | 120.4° |
| C32 | C31 | H41 | 119.3° | 120.8° |
| C32 | C33 | H43 | 103.4° | 109.5° |
| C32 | C33 | H44 | 103.4° | 109.5° |
| C32 | C33 | F1 | 132.6° | 109.4° |
| C13 | C30 | C29 | 119.6° | 120.0° |
| C13 | C30 | H40 | 120.2° | 120.0° |
| C10 | C9 | C8 | 111.4° | 109.3° |
| C9 | C10 | N3 | 109.3° | 109.6° |
| C9 | C10 | H14 | 109.5° | 109.5° |
| C9 | C10 | H15 | 109.5° | 109.4° |
| C10 | C9 | H12 | 109.0° | 109.5° |
| C10 | C9 | H13 | 109.0° | 109.5° |
| C9 | C8 | C7 | 110.3° | 109.5° |
| C9 | C8 | C12 | 106.5° | 109.1° |
| C9 | C8 | H11 | 109.5° | 109.6° |
| C8 | C9 | H12 | 109.0° | 109.5° |
| C8 | C9 | H13 | 109.0° | 109.5° |
| C10 | N3 | C11 | 111.7° | 111.2° |
| N3 | C10 | H14 | 109.5° | 109.4° |
| N3 | C10 | H15 | 109.5° | 109.4° |
| C10 | N3 | H16 | 108.9° | 111.0° |
| C15 | C16 | C29 | 120.8° | 120.0° |
| C15 | C16 | S2 | 119.0° | 120.1° |
| C16 | C15 | H23 | 120.1° | 120.0° |
| C30 | C29 | C16 | 119.4° | 120.0° |
| C30 | C29 | H39 | 120.3° | 120.0° |
| C29 | C30 | H40 | 120.2° | 120.0° |
| C7 | C8 | C12 | 111.9° | 109.5° |
| C8 | C7 | H10 | 108.3° | 109.5° |
| C8 | C7 | H9 | 108.3° | 109.5° |
| C7 | C8 | H11 | 109.4° | 109.5° |
| C28 | C24 | N4 | 122.1° | 110.0° |
| C28 | C24 | H30 | 105.7° | 110.0° |
| C24 | C28 | H38 | 110.9° | 110.5° |
| C24 | C28 | H37 | 110.9° | 110.5° |
| C24 | N4 | C17 | 111.5° | 120.0° |
| C24 | N4 | S2 | 126.5° | 120.0° |
| N4 | C24 | H30 | 106.2° | 110.0° |
| C8 | C12 | C11 | 112.4° | 109.3° |
| C8 | C12 | H20 | 108.7° | 109.5° |
| C8 | C12 | H21 | 108.7° | 109.5° |
| C12 | C8 | H11 | 109.3° | 109.5° |
| N4 | C17 | C18 | 117.3° | 109.4° |
| C17 | N4 | S2 | 120.8° | 120.0° |
| N4 | C17 | H24 | 107.5° | 109.4° |
| N4 | C17 | H25 | 107.5° | 109.5° |
| C17 | C18 | C23 | 120.2° | 120.0° |
| C17 | C18 | C19 | 121.2° | 120.0° |
| C18 | C17 | H24 | 107.5° | 109.5° |
| C18 | C17 | H25 | 107.5° | 109.5° |
| N3 | C11 | C12 | 110.7° | 109.5° |
| N3 | C11 | H18 | 109.2° | 109.5° |
| N3 | C11 | H19 | 109.2° | 109.5° |
| C11 | N3 | H16 | 108.9° | 111.0° |
| N4 | S2 | C16 | 102.1° | 107.2° |
| N4 | S2 | O3 | 107.1° | 106.4° |
| N4 | S2 | O4 | 109.3° | 106.4° |
| C29 | C16 | S2 | 120.1° | 120.0° |
| C16 | C29 | H39 | 120.3° | 120.0° |
| C16 | S2 | O3 | 107.5° | 106.4° |
| C16 | S2 | O4 | 108.2° | 106.4° |
| C18 | C23 | C22 | 121.0° | 120.0° |
| C23 | C18 | C19 | 118.6° | 120.0° |
| C18 | C23 | H29 | 119.5° | 120.0° |
| C23 | C22 | C21 | 119.1° | 120.0° |
| C23 | C22 | H28 | 120.4° | 120.0° |
| C22 | C23 | H29 | 119.5° | 120.0° |
| C18 | C19 | C20 | 120.8° | 120.0° |
| C18 | C19 | H26 | 119.6° | 120.0° |
| C12 | C11 | H18 | 109.2° | 109.4° |
| C12 | C11 | H19 | 109.2° | 109.4° |
| C11 | C12 | H20 | 108.8° | 109.5° |
| C11 | C12 | H21 | 108.7° | 109.5° |
| O3 | S2 | O4 | 121.1° | 123.2° |
| C22 | C21 | C20 | 121.4° | 119.9° |
| C22 | C21 | CL1 | 118.9° | 120.0° |
| C21 | C22 | H28 | 120.5° | 120.0° |
| C19 | C20 | C21 | 119.0° | 120.0° |
| C20 | C19 | H26 | 119.6° | 120.0° |
| C19 | C20 | H27 | 120.5° | 120.0° |
| C20 | C21 | CL1 | 119.8° | 120.0° |
| C21 | C20 | H27 | 120.5° | 120.0° |
| H3 | C1 | H1 | 109.5° | 109.4° |
| H3 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.4° | 109.6° |
| H6 | C4 | H4 | 109.4° | 109.5° |
| H6 | C4 | H5 | 109.5° | 109.4° |
| H4 | C4 | H5 | 109.5° | 109.5° |
| H14 | C10 | H15 | 109.5° | 109.5° |
| H18 | C11 | H19 | 109.5° | 109.5° |
| H20 | C12 | H21 | 109.5° | 109.5° |
| H24 | C17 | H25 | 109.4° | 109.5° |
| H31 | C25 | H32 | 109.5° | 110.0° |
| H33 | C26 | H34 | 109.5° | 110.6° |
| H35 | C27 | H36 | 109.4° | 110.8° |
| H38 | C28 | H37 | 109.5° | 110.6° |
| H43 | C33 | H44 | 109.5° | 109.5° |
| H43 | C33 | F1 | 103.4° | 109.5° |
| H44 | C33 | F1 | 103.4° | 109.5° |
| H7 | C6 | H8 | 109.5° | 109.4° |
| H10 | C7 | H9 | 109.5° | 109.4° |
| H12 | C9 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C3 | N1 | C5 | 177.8° | 179.8° |
| C4 | C3 | N1 | C2 | 179.8° | 179.8° |
| C4 | C3 | C5 | C6 | 2.6° | 0.0° |
| C4 | C3 | C5 | C31 | 179.8° | 180.0° |
| C3 | C4 | H6 | H4 | 120.0° | 120.0° |
| C3 | C4 | H6 | H5 | 120.0° | 119.9° |
| C3 | C4 | H4 | H5 | 120.0° | 120.0° |
| C3 | N1 | C2 | C1 | 179.6° | 180.0° |
| C3 | N1 | C2 | C32 | 1.1° | 0.3° |
| N1 | C3 | C5 | C6 | 179.8° | 179.8° |
| N1 | C3 | C5 | C31 | 2.5° | 0.2° |
| N1 | C3 | C4 | H6 | 0.0° | 93.1° |
| N1 | C3 | C4 | H4 | 120.0° | 27.0° |
| N1 | C3 | C4 | H5 | 120.0° | 147.0° |
| C2 | N1 | C3 | C5 | 2.0° | 0.0° |
| N1 | C2 | C1 | C32 | 179.3° | 179.7° |
| N1 | C2 | C32 | C31 | 0.8° | 0.3° |
| N1 | C2 | C32 | C33 | 179.6° | 179.8° |
| N1 | C2 | C1 | H3 | 0.0° | 90.3° |
| N1 | C2 | C1 | H1 | 120.0° | 29.6° |
| N1 | C2 | C1 | H2 | 120.0° | 149.8° |
| O1 | S1 | O2 | N2 | 123.3° | 122.9° |
| O1 | S1 | O2 | C13 | 122.5° | 123.0° |
| O1 | S1 | N2 | C13 | 116.1° | 113.6° |
| O1 | S1 | N2 | C6 | 39.2° | 161.6° |
| O1 | S1 | N2 | C7 | 174.9° | 18.3° |
| O1 | S1 | C13 | C14 | 37.0° | 161.8° |
| O1 | S1 | C13 | C30 | 142.7° | 18.4° |
| C3 | C5 | C6 | C31 | 177.2° | 179.9° |
| C3 | C5 | C6 | N2 | 83.9° | 91.4° |
| C3 | C5 | C31 | C32 | 2.2° | 0.1° |
| C5 | C3 | C4 | H6 | 177.8° | 87.1° |
| C5 | C3 | C4 | H4 | 62.2° | 152.8° |
| C5 | C3 | C4 | H5 | 57.8° | 32.8° |
| C3 | C5 | C31 | H41 | 177.8° | 180.0° |
| C3 | C5 | C6 | H7 | 37.2° | 148.5° |
| C3 | C5 | C6 | H8 | 155.1° | 28.6° |
| C1 | C2 | C32 | C31 | 179.9° | 180.0° |
| C1 | C2 | C32 | C33 | 0.4° | 0.1° |
| C2 | C1 | H3 | H1 | 120.0° | 119.9° |
| C2 | C1 | H3 | H2 | 120.0° | 119.9° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C32 | C31 | C5 | 1.4° | 0.1° |
| C2 | C32 | C31 | C33 | 179.6° | 179.9° |
| C32 | C2 | C1 | H3 | 179.3° | 90.0° |
| C32 | C2 | C1 | H1 | 59.3° | 150.0° |
| C32 | C2 | C1 | H2 | 60.7° | 29.9° |
| C2 | C32 | C31 | H41 | 178.6° | 179.8° |
| C2 | C32 | C33 | H43 | 2.3° | 150.0° |
| C2 | C32 | C33 | H44 | 116.4° | 29.9° |
| C2 | C32 | C33 | F1 | 120.7° | 90.0° |
| C25 | C26 | C27 | H33 | 118.7° | 118.6° |
| C25 | C26 | C27 | H34 | 118.7° | 118.7° |
| C26 | C25 | C24 | H31 | 119.1° | 119.4° |
| C26 | C25 | C24 | H32 | 119.1° | 119.3° |
| C25 | C26 | C27 | C28 | 51.4° | 38.0° |
| C26 | C25 | C24 | C28 | 6.4° | 0.0° |
| C26 | C25 | C24 | N4 | 127.6° | 119.2° |
| C26 | C25 | C24 | H30 | 117.3° | 119.3° |
| C26 | C25 | H31 | H32 | 122.5° | 121.5° |
| C25 | C26 | H33 | H34 | 123.7° | 122.6° |
| C25 | C26 | C27 | H35 | 66.9° | 80.4° |
| C25 | C26 | C27 | H36 | 169.6° | 156.3° |
| C27 | C26 | C25 | C24 | 36.3° | 23.7° |
| C26 | C27 | C28 | H35 | 118.3° | 118.3° |
| C26 | C27 | C28 | H36 | 118.3° | 118.3° |
| C26 | C27 | C28 | C24 | 47.9° | 37.9° |
| C27 | C26 | C25 | H31 | 155.5° | 95.7° |
| C27 | C26 | C25 | H32 | 82.8° | 142.9° |
| C27 | C26 | H33 | H34 | 123.7° | 122.7° |
| C26 | C27 | H35 | H36 | 125.0° | 123.3° |
| C26 | C27 | C28 | H38 | 167.0° | 80.7° |
| C26 | C27 | C28 | H37 | 71.1° | 156.6° |
| O2 | S1 | N2 | C13 | 114.2° | 113.5° |
| O2 | S1 | N2 | C6 | 168.9° | 28.7° |
| O2 | S1 | N2 | C7 | 55.4° | 151.3° |
| O2 | S1 | C13 | C14 | 166.1° | 28.9° |
| O2 | S1 | C13 | C30 | 13.5° | 151.3° |
| S1 | N2 | C6 | C5 | 140.1° | 98.3° |
| S1 | N2 | C6 | C7 | 134.1° | 180.0° |
| N2 | S1 | C13 | C14 | 79.4° | 84.6° |
| N2 | S1 | C13 | C30 | 101.0° | 95.2° |
| S1 | N2 | C7 | C8 | 126.0° | 92.6° |
| S1 | N2 | C6 | H7 | 19.1° | 21.7° |
| S1 | N2 | C6 | H8 | 98.8° | 141.8° |
| S1 | N2 | C7 | H10 | 5.3° | 147.3° |
| S1 | N2 | C7 | H9 | 113.3° | 27.4° |
| C13 | S1 | N2 | C6 | 76.9° | 84.8° |
| C13 | S1 | N2 | C7 | 58.8° | 95.2° |
| S1 | C13 | C14 | C30 | 179.6° | 179.8° |
| S1 | C13 | C14 | C15 | 179.9° | 179.7° |
| S1 | C13 | C30 | C29 | 179.9° | 179.6° |
| S1 | C13 | C14 | H22 | 0.1° | 0.3° |
| S1 | C13 | C30 | H40 | 0.1° | 0.2° |
| C5 | C6 | N2 | H7 | 121.1° | 120.0° |
| C5 | C6 | N2 | H8 | 121.1° | 120.0° |
| C5 | C6 | N2 | C7 | 85.8° | 81.7° |
| C6 | C5 | C31 | C32 | 179.5° | 179.8° |
| C6 | C5 | C31 | H41 | 0.5° | 0.1° |
| C5 | C6 | H7 | H8 | 116.6° | 119.9° |
| C31 | C5 | C6 | N2 | 99.0° | 88.5° |
| C5 | C31 | C32 | H41 | 180.0° | 179.9° |
| C5 | C31 | C32 | C33 | 179.0° | 180.0° |
| C31 | C5 | C6 | H7 | 139.9° | 31.6° |
| C31 | C5 | C6 | H8 | 22.1° | 151.5° |
| C6 | N2 | C7 | C8 | 96.9° | 87.3° |
| N2 | C6 | H7 | H8 | 116.6° | 120.0° |
| C6 | N2 | C7 | H10 | 142.4° | 32.7° |
| C6 | N2 | C7 | H9 | 23.8° | 152.7° |
| N2 | C7 | C8 | C9 | 45.6° | 65.6° |
| N2 | C7 | C8 | H10 | 120.7° | 120.0° |
| N2 | C7 | C8 | H9 | 120.7° | 120.0° |
| N2 | C7 | C8 | C12 | 164.0° | 174.7° |
| C7 | N2 | C6 | H7 | 153.1° | 158.3° |
| C7 | N2 | C6 | H8 | 35.3° | 38.3° |
| N2 | C7 | H10 | H9 | 117.8° | 119.9° |
| N2 | C7 | C8 | H11 | 74.8° | 54.6° |
| C25 | C24 | C28 | C27 | 25.2° | 23.6° |
| C25 | C24 | C28 | N4 | 128.2° | 119.3° |
| C25 | C24 | C28 | H30 | 110.7° | 119.3° |
| C25 | C24 | N4 | H30 | 114.6° | 121.4° |
| C25 | C24 | N4 | C17 | 94.4° | 62.2° |
| C25 | C24 | N4 | S2 | 98.2° | 117.8° |
| C24 | C25 | H31 | H32 | 122.6° | 121.3° |
| C24 | C25 | C26 | H33 | 155.0° | 142.3° |
| C24 | C25 | C26 | H34 | 82.4° | 95.0° |
| C25 | C24 | C28 | H38 | 144.2° | 95.1° |
| C25 | C24 | C28 | H37 | 93.9° | 142.2° |
| C27 | C28 | C24 | H38 | 119.1° | 118.7° |
| C27 | C28 | C24 | H37 | 119.1° | 118.6° |
| C27 | C28 | C24 | N4 | 153.4° | 142.9° |
| C27 | C28 | C24 | H30 | 85.5° | 95.7° |
| C28 | C27 | C26 | H33 | 170.1° | 156.6° |
| C28 | C27 | C26 | H34 | 67.3° | 80.7° |
| C28 | C27 | H35 | H36 | 124.9° | 123.3° |
| C27 | C28 | H38 | H37 | 122.7° | 122.6° |
| C13 | C14 | C15 | H22 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.3° | 0.1° |
| C14 | C13 | C30 | C29 | 0.5° | 0.2° |
| C13 | C14 | C15 | H23 | 179.7° | 179.9° |
| C14 | C13 | C30 | H40 | 179.5° | 180.0° |
| C15 | C14 | C13 | C30 | 0.5° | 0.1° |
| C14 | C15 | C16 | H23 | 180.0° | 179.9° |
| C14 | C15 | C16 | C29 | 0.3° | 0.1° |
| C14 | C15 | C16 | S2 | 177.7° | 179.9° |
| C31 | C32 | C33 | H43 | 178.1° | 29.9° |
| C31 | C32 | C33 | H44 | 64.0° | 150.0° |
| C31 | C32 | C33 | F1 | 58.9° | 90.0° |
| C33 | C32 | C31 | H41 | 1.0° | 0.1° |
| C32 | C33 | H43 | H44 | 109.7° | 120.0° |
| C32 | C33 | H43 | F1 | 140.6° | 120.0° |
| C32 | C33 | H44 | F1 | 140.6° | 120.0° |
| C13 | C30 | C29 | H40 | 180.0° | 179.8° |
| C13 | C30 | C29 | C16 | 0.5° | 0.2° |
| C30 | C13 | C14 | H22 | 179.5° | 179.9° |
| C13 | C30 | C29 | H39 | 179.6° | 180.0° |
| C10 | C9 | C8 | H12 | 120.3° | 120.0° |
| C10 | C9 | C8 | H13 | 120.3° | 119.9° |
| C9 | C10 | N3 | H14 | 120.0° | 120.1° |
| C9 | C10 | N3 | H15 | 120.0° | 120.0° |
| C10 | C9 | C8 | C7 | 177.3° | 177.6° |
| C10 | C9 | C8 | C12 | 61.1° | 57.6° |
| C9 | C10 | N3 | C11 | 56.4° | 61.7° |
| C9 | C10 | H14 | H15 | 120.1° | 120.0° |
| C10 | C9 | C8 | H11 | 56.9° | 62.2° |
| C10 | C9 | H12 | H13 | 119.1° | 120.1° |
| C9 | C10 | N3 | H16 | 176.8° | 174.2° |
| C8 | C9 | C10 | N3 | 61.5° | 59.2° |
| C9 | C8 | C7 | C12 | 118.3° | 119.7° |
| C9 | C8 | C7 | H11 | 120.4° | 120.2° |
| C9 | C8 | C12 | H11 | 118.2° | 119.9° |
| C9 | C8 | C12 | C11 | 58.1° | 57.7° |
| C8 | C9 | C10 | H14 | 58.5° | 60.8° |
| C8 | C9 | C10 | H15 | 178.6° | 179.2° |
| C9 | C8 | C12 | H20 | 62.3° | 177.6° |
| C9 | C8 | C12 | H21 | 178.5° | 62.4° |
| C9 | C8 | C7 | H10 | 75.1° | 174.3° |
| C9 | C8 | C7 | H9 | 166.3° | 54.3° |
| C8 | C9 | H12 | H13 | 119.1° | 120.1° |
| C10 | N3 | C11 | H16 | 120.3° | 124.1° |
| C10 | N3 | C11 | C12 | 53.8° | 61.7° |
| N3 | C10 | H14 | H15 | 120.1° | 119.9° |
| C10 | N3 | C11 | H18 | 66.4° | 178.3° |
| C10 | N3 | C11 | H19 | 173.9° | 58.3° |
| N3 | C10 | C9 | H12 | 58.8° | 60.7° |
| N3 | C10 | C9 | H13 | 178.2° | 179.1° |
| C15 | C16 | C29 | C30 | 0.3° | 0.2° |
| C15 | C16 | S2 | N4 | 75.6° | 84.2° |
| C15 | C16 | C29 | S2 | 178.0° | 180.0° |
| C15 | C16 | S2 | O3 | 36.8° | 29.4° |
| C15 | C16 | S2 | O4 | 169.1° | 162.3° |
| C16 | C15 | C14 | H22 | 179.7° | 180.0° |
| C15 | C16 | C29 | H39 | 179.7° | 180.0° |
| C30 | C29 | C16 | H39 | 180.0° | 179.8° |
| C30 | C29 | C16 | S2 | 177.6° | 179.8° |
| C7 | C8 | C12 | H11 | 121.3° | 120.1° |
| C7 | C8 | C12 | C11 | 178.7° | 177.6° |
| C7 | C8 | C12 | H20 | 58.2° | 62.5° |
| C7 | C8 | C12 | H21 | 60.9° | 57.6° |
| C8 | C7 | H10 | H9 | 117.9° | 120.0° |
| C7 | C8 | C9 | H12 | 62.4° | 57.6° |
| C7 | C8 | C9 | H13 | 57.0° | 62.5° |
| C28 | C24 | N4 | H30 | 120.9° | 121.4° |
| C28 | C24 | N4 | C17 | 30.1° | 55.0° |
| C28 | C24 | N4 | S2 | 137.3° | 125.0° |
| C28 | C24 | C25 | H31 | 125.5° | 119.3° |
| C28 | C24 | C25 | H32 | 112.7° | 119.4° |
| C24 | C28 | C27 | H35 | 70.3° | 80.4° |
| C24 | C28 | C27 | H36 | 166.2° | 156.2° |
| C24 | C28 | H38 | H37 | 122.7° | 122.7° |
| C24 | N4 | C17 | S2 | 168.1° | 180.0° |
| C24 | N4 | C17 | C18 | 89.5° | 87.2° |
| C24 | N4 | S2 | C16 | 77.8° | 80.5° |
| C24 | N4 | S2 | O3 | 169.4° | 33.0° |
| C24 | N4 | S2 | O4 | 36.6° | 165.9° |
| C24 | N4 | C17 | H24 | 31.6° | 32.8° |
| C24 | N4 | C17 | H25 | 149.4° | 152.7° |
| N4 | C24 | C25 | H31 | 8.4° | 121.4° |
| N4 | C24 | C25 | H32 | 113.4° | 0.1° |
| N4 | C24 | C28 | H38 | 87.6° | 24.2° |
| N4 | C24 | C28 | H37 | 34.3° | 98.5° |
| C8 | C12 | C11 | N3 | 55.5° | 59.2° |
| C8 | C12 | C11 | H20 | 120.4° | 119.9° |
| C8 | C12 | C11 | H21 | 120.4° | 120.0° |
| C8 | C12 | C11 | H18 | 64.7° | 179.2° |
| C8 | C12 | C11 | H19 | 175.7° | 60.8° |
| C8 | C12 | H20 | H21 | 118.6° | 120.1° |
| C12 | C8 | C7 | H10 | 43.2° | 54.7° |
| C12 | C8 | C7 | H9 | 75.4° | 65.3° |
| C12 | C8 | C9 | H12 | 59.2° | 62.3° |
| C12 | C8 | C9 | H13 | 178.6° | 177.6° |
| N4 | C17 | C18 | H24 | 121.2° | 119.9° |
| N4 | C17 | C18 | H25 | 121.1° | 120.0° |
| C17 | N4 | S2 | C16 | 115.9° | 99.5° |
| N4 | C17 | C18 | C23 | 176.4° | 97.0° |
| N4 | C17 | C18 | C19 | 4.3° | 83.4° |
| C17 | N4 | S2 | O3 | 3.2° | 147.0° |
| C17 | N4 | S2 | O4 | 129.6° | 14.1° |
| N4 | C17 | H24 | H25 | 116.5° | 120.0° |
| C17 | N4 | C24 | H30 | 150.9° | 176.4° |
| C18 | C17 | N4 | S2 | 78.6° | 92.8° |
| C17 | C18 | C23 | C19 | 179.2° | 179.6° |
| C17 | C18 | C23 | C22 | 179.4° | 179.8° |
| C17 | C18 | C19 | C20 | 179.2° | 180.0° |
| C18 | C17 | H24 | H25 | 116.4° | 120.1° |
| C17 | C18 | C19 | H26 | 0.8° | 0.1° |
| C17 | C18 | C23 | H29 | 0.6° | 0.1° |
| N3 | C11 | C12 | H18 | 120.2° | 120.0° |
| N3 | C11 | C12 | H19 | 120.2° | 120.0° |
| C11 | N3 | C10 | H14 | 63.6° | 58.3° |
| C11 | N3 | C10 | H15 | 176.4° | 178.3° |
| N3 | C11 | H18 | H19 | 119.5° | 120.0° |
| N3 | C11 | C12 | H20 | 65.0° | 179.1° |
| N3 | C11 | C12 | H21 | 175.9° | 60.8° |
| N4 | S2 | C16 | C29 | 102.4° | 95.8° |
| N4 | S2 | C16 | O3 | 112.4° | 113.5° |
| N4 | S2 | C16 | O4 | 115.3° | 113.5° |
| N4 | S2 | O3 | O4 | 126.1° | 122.9° |
| S2 | N4 | C17 | H24 | 160.2° | 147.2° |
| S2 | N4 | C17 | H25 | 42.5° | 27.3° |
| S2 | N4 | C24 | H30 | 16.4° | 3.6° |
| C29 | C16 | S2 | O3 | 145.2° | 150.6° |
| C29 | C16 | S2 | O4 | 12.9° | 17.7° |
| C29 | C16 | C15 | H23 | 179.7° | 180.0° |
| C16 | C29 | C30 | H40 | 179.5° | 180.0° |
| C16 | S2 | O3 | O4 | 124.9° | 123.0° |
| S2 | C16 | C15 | H23 | 2.3° | 0.0° |
| S2 | C16 | C29 | H39 | 2.4° | 0.0° |
| C18 | C23 | C22 | H29 | 180.0° | 179.6° |
| C18 | C23 | C22 | C21 | 0.2° | 0.6° |
| C23 | C18 | C19 | C20 | 0.0° | 0.4° |
| C23 | C18 | C17 | H24 | 55.3° | 22.9° |
| C23 | C18 | C17 | H25 | 62.4° | 142.9° |
| C23 | C18 | C19 | H26 | 180.0° | 179.7° |
| C18 | C23 | C22 | H28 | 179.8° | 179.6° |
| C22 | C23 | C18 | C19 | 0.2° | 0.7° |
| C23 | C22 | C21 | H28 | 180.0° | 179.8° |
| C23 | C22 | C21 | C20 | 0.0° | 0.3° |
| C23 | C22 | C21 | CL1 | 179.6° | 179.8° |
| C18 | C19 | C20 | H26 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 0.3° | 0.0° |
| C19 | C18 | C17 | H24 | 125.5° | 156.7° |
| C19 | C18 | C17 | H25 | 116.8° | 36.6° |
| C18 | C19 | C20 | H27 | 179.7° | 179.9° |
| C19 | C18 | C23 | H29 | 179.8° | 179.7° |
| C12 | C11 | H18 | H19 | 119.4° | 119.9° |
| C11 | C12 | H20 | H21 | 118.7° | 120.1° |
| C11 | C12 | C8 | H11 | 60.1° | 62.3° |
| C12 | C11 | N3 | H16 | 174.1° | 174.2° |
| C22 | C21 | C20 | C19 | 0.3° | 0.0° |
| C22 | C21 | C20 | CL1 | 179.6° | 180.0° |
| C22 | C21 | C20 | H27 | 179.7° | 180.0° |
| C21 | C22 | C23 | H29 | 179.8° | 179.8° |
| C19 | C20 | C21 | H27 | 180.0° | 180.0° |
| C19 | C20 | C21 | CL1 | 179.8° | 180.0° |
| C21 | C20 | C19 | H26 | 179.7° | 180.0° |
| C20 | C21 | C22 | H28 | 180.0° | 179.9° |
| CL1 | C21 | C20 | H27 | 0.1° | 0.0° |
| CL1 | C21 | C22 | H28 | 0.4° | 0.0° |
| H3 | C1 | H1 | H2 | 120.0° | 120.1° |
| H6 | C4 | H4 | H5 | 120.0° | 120.0° |
| H14 | C10 | C9 | H12 | 178.8° | 179.2° |
| H14 | C10 | C9 | H13 | 61.8° | 59.1° |
| H14 | C10 | N3 | H16 | 56.8° | 65.8° |
| H15 | C10 | C9 | H12 | 61.1° | 59.3° |
| H15 | C10 | C9 | H13 | 58.3° | 60.9° |
| H15 | C10 | N3 | H16 | 63.3° | 54.2° |
| H18 | C11 | C12 | H20 | 174.9° | 60.9° |
| H18 | C11 | C12 | H21 | 55.7° | 59.2° |
| H18 | C11 | N3 | H16 | 53.9° | 54.2° |
| H19 | C11 | C12 | H20 | 55.2° | 59.1° |
| H19 | C11 | C12 | H21 | 63.9° | 179.2° |
| H19 | C11 | N3 | H16 | 65.7° | 65.9° |
| H20 | C12 | C8 | H11 | 179.5° | 57.7° |
| H21 | C12 | C8 | H11 | 60.4° | 177.7° |
| H22 | C14 | C15 | H23 | 0.3° | 0.1° |
| H26 | C19 | C20 | H27 | 0.3° | 0.0° |
| H28 | C22 | C23 | H29 | 0.2° | 0.0° |
| H30 | C24 | C25 | H31 | 123.6° | 0.0° |
| H30 | C24 | C25 | H32 | 1.8° | 121.3° |
| H30 | C24 | C28 | H38 | 33.6° | 145.6° |
| H30 | C24 | C28 | H37 | 155.4° | 22.9° |
| H31 | C25 | C26 | H33 | 85.8° | 23.0° |
| H31 | C25 | C26 | H34 | 36.7° | 145.6° |
| H32 | C25 | C26 | H33 | 35.9° | 98.4° |
| H32 | C25 | C26 | H34 | 158.5° | 24.3° |
| H33 | C26 | C27 | H35 | 51.8° | 38.2° |
| H33 | C26 | C27 | H36 | 71.7° | 85.1° |
| H34 | C26 | C27 | H35 | 174.4° | 161.0° |
| H34 | C26 | C27 | H36 | 50.9° | 37.6° |
| H35 | C27 | C28 | H38 | 48.7° | 161.0° |
| H35 | C27 | C28 | H37 | 170.6° | 38.3° |
| H36 | C27 | C28 | H38 | 74.8° | 37.6° |
| H36 | C27 | C28 | H37 | 47.1° | 85.1° |
| H39 | C29 | C30 | H40 | 0.4° | 0.1° |
| H43 | C33 | H44 | F1 | 109.7° | 120.0° |
| H10 | C7 | C8 | H11 | 164.5° | 65.4° |
| H9 | C7 | C8 | H11 | 45.9° | 174.6° |
| H11 | C8 | C9 | H12 | 177.2° | 177.8° |
| H11 | C8 | C9 | H13 | 63.4° | 57.7° |
