A1IWD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C3 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C34 | sing | 1.38Å | 1.38Å | Aromatic |
| C32 | C31 | sing | 1.51Å | 1.49Å | |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C34 | C33 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C33 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | N1 | sing | 1.40Å | 1.43Å | |
| C31 | N1 | sing | 1.35Å | 1.39Å | Aromatic |
| C31 | C30 | doub | 1.37Å | 1.39Å | Aromatic |
| C29 | C28 | sing | 1.51Å | 1.50Å | |
| N1 | N2 | sing | 1.29Å | 1.38Å | Aromatic |
| C30 | C28 | sing | 1.46Å | 1.40Å | |
| C30 | C6 | sing | 1.48Å | 1.42Å | Aromatic |
| C28 | N6 | doub | 1.30Å | 1.30Å | |
| N2 | C6 | doub | 1.31Å | 1.35Å | Aromatic |
| C6 | C7 | sing | 1.47Å | 1.42Å | |
| N6 | N3 | sing | 1.39Å | 1.37Å | |
| C7 | N3 | sing | 1.35Å | 1.37Å | |
| C7 | O1 | doub | 1.22Å | 1.23Å | |
| N3 | C8 | sing | 1.46Å | 1.47Å | |
| C9 | C8 | sing | 1.53Å | 1.52Å | |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C11 | S1 | sing | 1.81Å | 1.78Å | |
| O3 | S1 | doub | 1.42Å | 1.43Å | |
| O2 | S1 | doub | 1.42Å | 1.43Å | |
| S1 | N4 | sing | 1.66Å | 1.64Å | |
| N4 | C12 | sing | 1.47Å | 1.48Å | |
| N4 | C22 | sing | 1.46Å | 1.47Å | |
| C12 | C13 | sing | 1.53Å | 1.54Å | |
| C22 | C23 | sing | 1.53Å | 1.52Å | |
| C13 | C14 | sing | 1.51Å | 1.52Å | |
| C15 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C24 | C23 | sing | 1.53Å | 1.52Å | |
| C24 | C25 | sing | 1.53Å | 1.50Å | |
| C23 | C27 | sing | 1.53Å | 1.53Å | |
| C14 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
| C27 | C26 | sing | 1.53Å | 1.50Å | |
| C16 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C26 | N5 | sing | 1.47Å | 1.47Å | |
| C25 | N5 | sing | 1.47Å | 1.47Å | |
| C21 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C19 | sing | 1.51Å | 1.51Å | |
| C19 | C20 | sing | 1.53Å | 1.51Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C15 | H18 | sing | 1.08Å | 1.08Å | |
| C16 | H19 | sing | 1.08Å | 1.08Å | |
| C17 | H20 | sing | 1.08Å | 1.08Å | |
| C19 | H21 | sing | 1.09Å | 1.10Å | |
| C19 | H22 | sing | 1.09Å | 1.10Å | |
| C20 | H46 | sing | 1.09Å | 1.10Å | |
| C20 | H24 | sing | 1.09Å | 1.10Å | |
| C20 | H23 | sing | 1.09Å | 1.10Å | |
| C21 | H25 | sing | 1.08Å | 1.08Å | |
| C22 | H26 | sing | 1.09Å | 1.10Å | |
| C22 | H27 | sing | 1.09Å | 1.10Å | |
| C23 | H28 | sing | 1.09Å | 1.10Å | |
| C24 | H30 | sing | 1.09Å | 1.10Å | |
| C24 | H29 | sing | 1.09Å | 1.10Å | |
| C25 | H31 | sing | 1.09Å | 1.10Å | |
| C25 | H32 | sing | 1.09Å | 1.10Å | |
| C26 | H35 | sing | 1.09Å | 1.10Å | |
| C26 | H34 | sing | 1.09Å | 1.10Å | |
| C27 | H36 | sing | 1.09Å | 1.10Å | |
| C27 | H37 | sing | 1.09Å | 1.10Å | |
| C29 | H38 | sing | 1.09Å | 1.10Å | |
| C29 | H39 | sing | 1.09Å | 1.10Å | |
| C29 | H40 | sing | 1.09Å | 1.10Å | |
| C32 | H42 | sing | 1.09Å | 1.10Å | |
| C32 | H43 | sing | 1.09Å | 1.10Å | |
| C32 | H41 | sing | 1.09Å | 1.10Å | |
| C33 | H44 | sing | 1.08Å | 1.08Å | |
| C34 | H45 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| N5 | H33 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 121.0° | 119.9° |
| C1 | C2 | C34 | 120.9° | 119.9° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C3 | C4 | 121.8° | 120.0° |
| C3 | C2 | C34 | 118.1° | 120.2° |
| C2 | C3 | H4 | 119.1° | 120.0° |
| C3 | C4 | C5 | 119.1° | 120.0° |
| C4 | C3 | H4 | 119.1° | 120.0° |
| C3 | C4 | H5 | 120.4° | 120.0° |
| C2 | C34 | C33 | 121.6° | 120.0° |
| C2 | C34 | H45 | 119.2° | 120.0° |
| C32 | C31 | N1 | 124.5° | 126.6° |
| C32 | C31 | C30 | 128.0° | 126.6° |
| C31 | C32 | H42 | 109.5° | 109.5° |
| C31 | C32 | H43 | 109.5° | 109.4° |
| C31 | C32 | H41 | 109.5° | 109.4° |
| C4 | C5 | C33 | 120.2° | 119.8° |
| C4 | C5 | N1 | 120.4° | 120.1° |
| C5 | C4 | H5 | 120.5° | 120.0° |
| C34 | C33 | C5 | 119.2° | 119.9° |
| C34 | C33 | H44 | 120.4° | 120.0° |
| C33 | C34 | H45 | 119.2° | 119.9° |
| C33 | C5 | N1 | 119.3° | 120.1° |
| C5 | C33 | H44 | 120.4° | 120.0° |
| C5 | N1 | C31 | 131.3° | 124.1° |
| C5 | N1 | N2 | 118.5° | 124.1° |
| N1 | C31 | C30 | 107.5° | 106.8° |
| C31 | N1 | N2 | 110.1° | 111.8° |
| C31 | C30 | C28 | 135.3° | 137.3° |
| C31 | C30 | C6 | 105.3° | 104.6° |
| C29 | C28 | C30 | 122.6° | 120.1° |
| C29 | C28 | N6 | 116.9° | 120.1° |
| C28 | C29 | H38 | 109.5° | 109.5° |
| C28 | C29 | H39 | 109.5° | 109.5° |
| C28 | C29 | H40 | 109.5° | 109.5° |
| N1 | N2 | C6 | 106.1° | 110.8° |
| C28 | C30 | C6 | 119.3° | 118.2° |
| C30 | C28 | N6 | 120.5° | 119.8° |
| C30 | C6 | N2 | 111.0° | 106.0° |
| C30 | C6 | C7 | 119.2° | 117.2° |
| C28 | N6 | N3 | 121.2° | 123.3° |
| N2 | C6 | C7 | 129.8° | 136.7° |
| C6 | C7 | N3 | 116.6° | 118.7° |
| C6 | C7 | O1 | 124.5° | 120.6° |
| N6 | N3 | C7 | 123.1° | 122.8° |
| N6 | N3 | C8 | 115.2° | 118.6° |
| N3 | C7 | O1 | 118.8° | 120.7° |
| C7 | N3 | C8 | 121.6° | 118.6° |
| N3 | C8 | C9 | 111.3° | 109.5° |
| N3 | C8 | H6 | 109.0° | 109.5° |
| N3 | C8 | H7 | 109.0° | 109.5° |
| C8 | C9 | C10 | 113.9° | 109.5° |
| C9 | C8 | H6 | 109.0° | 109.5° |
| C9 | C8 | H7 | 109.0° | 109.5° |
| C8 | C9 | H8 | 108.4° | 109.5° |
| C8 | C9 | H9 | 108.4° | 109.5° |
| C9 | C10 | C11 | 112.2° | 109.5° |
| C9 | C10 | H10 | 108.8° | 109.5° |
| C9 | C10 | H11 | 108.8° | 109.5° |
| C10 | C9 | H8 | 108.3° | 109.4° |
| C10 | C9 | H9 | 108.4° | 109.5° |
| C10 | C11 | S1 | 111.5° | 109.5° |
| C11 | C10 | H10 | 108.8° | 109.4° |
| C11 | C10 | H11 | 108.8° | 109.5° |
| C10 | C11 | H12 | 108.9° | 109.5° |
| C10 | C11 | H13 | 108.9° | 109.5° |
| C11 | S1 | O3 | 108.4° | 110.5° |
| C11 | S1 | O2 | 107.2° | 110.5° |
| C11 | S1 | N4 | 107.0° | 104.5° |
| S1 | C11 | H12 | 109.0° | 109.4° |
| S1 | C11 | H13 | 109.0° | 109.4° |
| O3 | S1 | O2 | 119.2° | 121.0° |
| O3 | S1 | N4 | 107.6° | 104.3° |
| O2 | S1 | N4 | 106.9° | 104.3° |
| S1 | N4 | C12 | 117.7° | 120.0° |
| S1 | N4 | C22 | 115.6° | 120.0° |
| C12 | N4 | C22 | 117.9° | 120.0° |
| N4 | C12 | C13 | 117.5° | 109.4° |
| N4 | C12 | H14 | 107.4° | 109.5° |
| N4 | C12 | H15 | 107.4° | 109.5° |
| N4 | C22 | C23 | 112.6° | 109.5° |
| N4 | C22 | H26 | 108.7° | 109.5° |
| N4 | C22 | H27 | 108.7° | 109.5° |
| C12 | C13 | C14 | 114.1° | 109.4° |
| C13 | C12 | H14 | 107.4° | 109.4° |
| C13 | C12 | H15 | 107.4° | 109.5° |
| C12 | C13 | H16 | 108.3° | 109.5° |
| C12 | C13 | H17 | 108.3° | 109.4° |
| C22 | C23 | C24 | 112.2° | 109.5° |
| C22 | C23 | C27 | 111.0° | 109.5° |
| C23 | C22 | H26 | 108.7° | 109.4° |
| C23 | C22 | H27 | 108.7° | 109.4° |
| C22 | C23 | H28 | 108.1° | 109.5° |
| C13 | C14 | C15 | 121.0° | 120.0° |
| C13 | C14 | C21 | 121.1° | 120.0° |
| C14 | C13 | H16 | 108.3° | 109.5° |
| C14 | C13 | H17 | 108.3° | 109.5° |
| C14 | C15 | C16 | 120.8° | 120.0° |
| C15 | C14 | C21 | 117.9° | 120.0° |
| C14 | C15 | H18 | 119.6° | 120.0° |
| C15 | C16 | C17 | 120.5° | 120.0° |
| C16 | C15 | H18 | 119.6° | 120.0° |
| C15 | C16 | H19 | 119.8° | 119.9° |
| C23 | C24 | C25 | 112.3° | 109.3° |
| C24 | C23 | C27 | 109.2° | 109.2° |
| C24 | C23 | H28 | 108.1° | 109.5° |
| C23 | C24 | H30 | 108.8° | 109.5° |
| C23 | C24 | H29 | 108.8° | 109.5° |
| C24 | C25 | N5 | 110.7° | 109.5° |
| C25 | C24 | H30 | 108.8° | 109.5° |
| C25 | C24 | H29 | 108.8° | 109.6° |
| C24 | C25 | H31 | 109.2° | 109.5° |
| C24 | C25 | H32 | 109.2° | 109.5° |
| C23 | C27 | C26 | 111.7° | 109.3° |
| C27 | C23 | H28 | 108.0° | 109.5° |
| C23 | C27 | H36 | 108.9° | 109.4° |
| C23 | C27 | H37 | 108.9° | 109.5° |
| C14 | C21 | C18 | 122.0° | 120.0° |
| C14 | C21 | H25 | 119.0° | 120.0° |
| C27 | C26 | N5 | 109.5° | 109.5° |
| C27 | C26 | H35 | 109.5° | 109.4° |
| C27 | C26 | H34 | 109.5° | 109.5° |
| C26 | C27 | H36 | 108.9° | 109.5° |
| C26 | C27 | H37 | 108.9° | 109.5° |
| C16 | C17 | C18 | 120.6° | 120.0° |
| C17 | C16 | H19 | 119.7° | 120.0° |
| C16 | C17 | H20 | 119.7° | 120.0° |
| C26 | N5 | C25 | 111.7° | 111.2° |
| N5 | C26 | H35 | 109.5° | 109.4° |
| N5 | C26 | H34 | 109.5° | 109.4° |
| C26 | N5 | H33 | 108.9° | 111.0° |
| N5 | C25 | H31 | 109.2° | 109.4° |
| N5 | C25 | H32 | 109.2° | 109.4° |
| C25 | N5 | H33 | 109.0° | 111.0° |
| C21 | C18 | C17 | 118.2° | 120.0° |
| C21 | C18 | C19 | 120.9° | 120.0° |
| C18 | C21 | H25 | 119.0° | 120.0° |
| C17 | C18 | C19 | 120.8° | 120.0° |
| C18 | C17 | H20 | 119.7° | 120.0° |
| C18 | C19 | C20 | 110.6° | 109.5° |
| C18 | C19 | H21 | 109.2° | 109.5° |
| C18 | C19 | H22 | 109.2° | 109.4° |
| C20 | C19 | H21 | 109.2° | 109.5° |
| C20 | C19 | H22 | 109.2° | 109.5° |
| C19 | C20 | H46 | 109.5° | 109.4° |
| C19 | C20 | H24 | 109.5° | 109.5° |
| C19 | C20 | H23 | 109.5° | 109.4° |
| H3 | C1 | H1 | 109.5° | 109.5° |
| H3 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.4° | 109.4° |
| H10 | C10 | H11 | 109.5° | 109.5° |
| H12 | C11 | H13 | 109.5° | 109.5° |
| H14 | C12 | H15 | 109.5° | 109.5° |
| H16 | C13 | H17 | 109.5° | 109.5° |
| H21 | C19 | H22 | 109.5° | 109.4° |
| H46 | C20 | H24 | 109.4° | 109.4° |
| H46 | C20 | H23 | 109.5° | 109.5° |
| H24 | C20 | H23 | 109.5° | 109.6° |
| H26 | C22 | H27 | 109.4° | 109.5° |
| H30 | C24 | H29 | 109.5° | 109.5° |
| H31 | C25 | H32 | 109.4° | 109.5° |
| H35 | C26 | H34 | 109.5° | 109.5° |
| H36 | C27 | H37 | 109.4° | 109.6° |
| H38 | C29 | H39 | 109.4° | 109.4° |
| H38 | C29 | H40 | 109.5° | 109.5° |
| H39 | C29 | H40 | 109.5° | 109.5° |
| H42 | C32 | H43 | 109.5° | 109.5° |
| H42 | C32 | H41 | 109.5° | 109.5° |
| H43 | C32 | H41 | 109.5° | 109.5° |
| H6 | C8 | H7 | 109.5° | 109.4° |
| H8 | C9 | H9 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C34 | 179.6° | 179.7° |
| C1 | C2 | C3 | C4 | 179.3° | 180.0° |
| C1 | C2 | C34 | C33 | 179.9° | 179.8° |
| C2 | C1 | H3 | H1 | 120.0° | 120.0° |
| C2 | C1 | H3 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C1 | C2 | C3 | H4 | 0.7° | 0.0° |
| C1 | C2 | C34 | H45 | 0.1° | 0.0° |
| C2 | C3 | C4 | H4 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 2.1° | 0.0° |
| C3 | C2 | C34 | C33 | 0.5° | 0.5° |
| C3 | C2 | C1 | H3 | 90.2° | 89.7° |
| C3 | C2 | C1 | H1 | 149.8° | 30.3° |
| C3 | C2 | C1 | H2 | 29.8° | 150.3° |
| C2 | C3 | C4 | H5 | 177.9° | 179.9° |
| C3 | C2 | C34 | H45 | 179.5° | 179.7° |
| C4 | C3 | C2 | C34 | 0.4° | 0.3° |
| C3 | C4 | C5 | H5 | 180.0° | 179.9° |
| C3 | C4 | C5 | C33 | 3.1° | 0.1° |
| C3 | C4 | C5 | N1 | 179.6° | 180.0° |
| C2 | C34 | C33 | H45 | 180.0° | 179.8° |
| C2 | C34 | C33 | C5 | 0.5° | 0.5° |
| C34 | C2 | C1 | H3 | 90.2° | 90.0° |
| C34 | C2 | C1 | H1 | 29.8° | 150.0° |
| C34 | C2 | C1 | H2 | 149.8° | 30.0° |
| C34 | C2 | C3 | H4 | 179.6° | 179.7° |
| C2 | C34 | C33 | H44 | 179.5° | 179.7° |
| C32 | C31 | N1 | C5 | 2.5° | 0.2° |
| C32 | C31 | N1 | C30 | 179.3° | 179.8° |
| C32 | C31 | N1 | N2 | 178.4° | 180.0° |
| C32 | C31 | C30 | C28 | 0.1° | 0.3° |
| C32 | C31 | C30 | C6 | 179.8° | 179.8° |
| C31 | C32 | H42 | H43 | 120.0° | 120.0° |
| C31 | C32 | H42 | H41 | 120.0° | 120.0° |
| C31 | C32 | H43 | H41 | 120.0° | 119.9° |
| C4 | C5 | C33 | C34 | 2.3° | 0.2° |
| C4 | C5 | C33 | N1 | 176.5° | 179.9° |
| C4 | C5 | N1 | C31 | 25.5° | 145.0° |
| C4 | C5 | N1 | N2 | 158.8° | 35.3° |
| C5 | C4 | C3 | H4 | 177.9° | 180.0° |
| C4 | C5 | C33 | H44 | 177.7° | 180.0° |
| C34 | C33 | C5 | H44 | 180.0° | 179.8° |
| C34 | C33 | C5 | N1 | 178.9° | 179.8° |
| C33 | C5 | N1 | C31 | 151.0° | 35.0° |
| C33 | C5 | N1 | N2 | 24.7° | 144.8° |
| C33 | C5 | C4 | H5 | 176.9° | 180.0° |
| C5 | C33 | C34 | H45 | 179.5° | 179.8° |
| C5 | N1 | C31 | N2 | 176.0° | 179.8° |
| C5 | N1 | C31 | C30 | 178.2° | 180.0° |
| C5 | N1 | N2 | C6 | 179.3° | 179.8° |
| N1 | C5 | C4 | H5 | 0.4° | 0.1° |
| N1 | C5 | C33 | H44 | 1.2° | 0.1° |
| N1 | C31 | C30 | C28 | 179.2° | 179.9° |
| N1 | C31 | C30 | C6 | 0.9° | 0.0° |
| C31 | N1 | N2 | C6 | 2.7° | 0.4° |
| N1 | C31 | C32 | H42 | 90.4° | 90.0° |
| N1 | C31 | C32 | H43 | 149.6° | 150.0° |
| N1 | C31 | C32 | H41 | 29.6° | 30.1° |
| C31 | C30 | C28 | C29 | 0.1° | 0.0° |
| C30 | C31 | N1 | N2 | 2.3° | 0.2° |
| C31 | C30 | C28 | C6 | 179.9° | 179.9° |
| C31 | C30 | C28 | N6 | 179.7° | 180.0° |
| C31 | C30 | C6 | N2 | 0.8° | 0.2° |
| C31 | C30 | C6 | C7 | 179.9° | 180.0° |
| C30 | C31 | C32 | H42 | 90.4° | 90.3° |
| C30 | C31 | C32 | H43 | 29.6° | 29.7° |
| C30 | C31 | C32 | H41 | 149.6° | 149.7° |
| C29 | C28 | C30 | N6 | 179.6° | 180.0° |
| C29 | C28 | C30 | C6 | 179.7° | 179.9° |
| C29 | C28 | N6 | N3 | 179.5° | 179.9° |
| C28 | C29 | H38 | H39 | 120.0° | 120.0° |
| C28 | C29 | H38 | H40 | 120.0° | 120.0° |
| C28 | C29 | H39 | H40 | 120.0° | 120.0° |
| N1 | N2 | C6 | C30 | 2.1° | 0.3° |
| N1 | N2 | C6 | C7 | 178.6° | 179.9° |
| C28 | C30 | C6 | N2 | 179.2° | 179.7° |
| C28 | C30 | C6 | C7 | 0.2° | 0.0° |
| C30 | C28 | N6 | N3 | 0.8° | 0.0° |
| C30 | C28 | C29 | H38 | 179.6° | 179.9° |
| C30 | C28 | C29 | H39 | 60.4° | 60.0° |
| C30 | C28 | C29 | H40 | 59.6° | 60.0° |
| C6 | C30 | C28 | N6 | 0.1° | 0.1° |
| C30 | C6 | N2 | C7 | 179.3° | 179.7° |
| C30 | C6 | C7 | N3 | 0.1° | 0.0° |
| C30 | C6 | C7 | O1 | 179.9° | 180.0° |
| C28 | N6 | N3 | C7 | 1.3° | 0.0° |
| C28 | N6 | N3 | C8 | 179.9° | 180.0° |
| N6 | C28 | C29 | H38 | 0.0° | 0.1° |
| N6 | C28 | C29 | H39 | 120.0° | 120.0° |
| N6 | C28 | C29 | H40 | 120.0° | 120.0° |
| N2 | C6 | C7 | N3 | 179.4° | 179.7° |
| N2 | C6 | C7 | O1 | 0.9° | 0.3° |
| C6 | C7 | N3 | N6 | 0.9° | 0.0° |
| C6 | C7 | N3 | O1 | 179.8° | 180.0° |
| C6 | C7 | N3 | C8 | 179.4° | 179.9° |
| N6 | N3 | C7 | C8 | 178.5° | 180.0° |
| N6 | N3 | C7 | O1 | 179.4° | 180.0° |
| N6 | N3 | C8 | C9 | 27.2° | 90.0° |
| N6 | N3 | C8 | H6 | 147.5° | 150.0° |
| N6 | N3 | C8 | H7 | 93.1° | 30.1° |
| C7 | N3 | C8 | C9 | 151.4° | 90.0° |
| C7 | N3 | C8 | H6 | 31.2° | 30.0° |
| C7 | N3 | C8 | H7 | 88.3° | 149.9° |
| O1 | C7 | N3 | C8 | 0.9° | 0.0° |
| N3 | C8 | C9 | H6 | 120.3° | 120.0° |
| N3 | C8 | C9 | H7 | 120.3° | 120.1° |
| N3 | C8 | C9 | C10 | 169.9° | 180.0° |
| N3 | C8 | H6 | H7 | 119.1° | 120.0° |
| N3 | C8 | C9 | H8 | 69.4° | 60.0° |
| N3 | C8 | C9 | H9 | 49.3° | 60.0° |
| C8 | C9 | C10 | H8 | 120.7° | 120.0° |
| C8 | C9 | C10 | H9 | 120.7° | 120.0° |
| C8 | C9 | C10 | C11 | 62.4° | 180.0° |
| C8 | C9 | C10 | H10 | 177.2° | 60.0° |
| C8 | C9 | C10 | H11 | 58.0° | 60.0° |
| C9 | C8 | H6 | H7 | 119.2° | 120.0° |
| C8 | C9 | H8 | H9 | 118.0° | 120.0° |
| C9 | C10 | C11 | H10 | 120.4° | 120.0° |
| C9 | C10 | C11 | H11 | 120.4° | 120.0° |
| C9 | C10 | C11 | S1 | 158.6° | 180.0° |
| C9 | C10 | H10 | H11 | 118.8° | 120.0° |
| C9 | C10 | C11 | H12 | 81.1° | 60.0° |
| C9 | C10 | C11 | H13 | 38.2° | 60.0° |
| C10 | C9 | C8 | H6 | 49.7° | 60.0° |
| C10 | C9 | C8 | H7 | 69.8° | 60.0° |
| C10 | C9 | H8 | H9 | 118.0° | 120.0° |
| C10 | C11 | S1 | H12 | 120.3° | 120.0° |
| C10 | C11 | S1 | H13 | 120.3° | 120.1° |
| C10 | C11 | S1 | O3 | 103.0° | 68.3° |
| C10 | C11 | S1 | O2 | 26.8° | 68.4° |
| C10 | C11 | S1 | N4 | 141.2° | 180.0° |
| C11 | C10 | H10 | H11 | 118.7° | 120.0° |
| C10 | C11 | H12 | H13 | 119.0° | 120.0° |
| C11 | C10 | C9 | H8 | 58.3° | 60.0° |
| C11 | C10 | C9 | H9 | 177.0° | 60.0° |
| C11 | S1 | O3 | O2 | 122.8° | 131.4° |
| C11 | S1 | O3 | N4 | 115.4° | 111.8° |
| C11 | S1 | O2 | N4 | 114.5° | 111.8° |
| C11 | S1 | N4 | C12 | 63.1° | 90.0° |
| C11 | S1 | N4 | C22 | 83.7° | 90.0° |
| S1 | C11 | C10 | H10 | 38.1° | 60.0° |
| S1 | C11 | C10 | H11 | 81.0° | 60.0° |
| S1 | C11 | H12 | H13 | 119.1° | 119.9° |
| O3 | S1 | O2 | N4 | 122.1° | 116.8° |
| O3 | S1 | N4 | C12 | 53.2° | 153.9° |
| O3 | S1 | N4 | C22 | 160.0° | 26.1° |
| O3 | S1 | C11 | H12 | 136.6° | 51.7° |
| O3 | S1 | C11 | H13 | 17.3° | 171.6° |
| O2 | S1 | N4 | C12 | 177.6° | 26.1° |
| O2 | S1 | N4 | C22 | 30.9° | 154.0° |
| O2 | S1 | C11 | H12 | 93.5° | 171.6° |
| O2 | S1 | C11 | H13 | 147.1° | 51.7° |
| S1 | N4 | C12 | C22 | 146.0° | 180.0° |
| S1 | N4 | C12 | C13 | 157.4° | 95.0° |
| S1 | N4 | C22 | C23 | 121.0° | 95.0° |
| N4 | S1 | C11 | H12 | 20.8° | 60.0° |
| N4 | S1 | C11 | H13 | 98.5° | 59.9° |
| S1 | N4 | C12 | H14 | 36.3° | 145.1° |
| S1 | N4 | C12 | H15 | 81.4° | 25.0° |
| S1 | N4 | C22 | H26 | 0.5° | 145.0° |
| S1 | N4 | C22 | H27 | 118.5° | 24.9° |
| N4 | C12 | C13 | H14 | 121.2° | 119.9° |
| N4 | C12 | C13 | H15 | 121.1° | 120.0° |
| C12 | N4 | C22 | C23 | 92.3° | 85.0° |
| N4 | C12 | C13 | C14 | 146.2° | 180.0° |
| N4 | C12 | H14 | H15 | 116.3° | 120.0° |
| N4 | C12 | C13 | H16 | 25.5° | 60.0° |
| N4 | C12 | C13 | H17 | 93.1° | 60.1° |
| C12 | N4 | C22 | H26 | 147.2° | 35.0° |
| C12 | N4 | C22 | H27 | 28.2° | 155.0° |
| C22 | N4 | C12 | C13 | 11.5° | 85.0° |
| N4 | C22 | C23 | H26 | 120.5° | 120.0° |
| N4 | C22 | C23 | H27 | 120.5° | 120.0° |
| N4 | C22 | C23 | C24 | 40.9° | 65.3° |
| N4 | C22 | C23 | C27 | 163.4° | 175.0° |
| C22 | N4 | C12 | H14 | 109.7° | 35.0° |
| C22 | N4 | C12 | H15 | 132.6° | 155.1° |
| N4 | C22 | H26 | H27 | 118.6° | 120.1° |
| N4 | C22 | C23 | H28 | 78.2° | 54.8° |
| C12 | C13 | C14 | H16 | 120.7° | 120.0° |
| C12 | C13 | C14 | H17 | 120.7° | 120.0° |
| C12 | C13 | C14 | C15 | 29.6° | 89.7° |
| C12 | C13 | C14 | C21 | 150.0° | 90.0° |
| C13 | C12 | H14 | H15 | 116.4° | 120.0° |
| C12 | C13 | H16 | H17 | 117.9° | 120.0° |
| C22 | C23 | C24 | C27 | 123.5° | 120.0° |
| C22 | C23 | C24 | H28 | 119.2° | 120.2° |
| C22 | C23 | C24 | C25 | 175.3° | 177.6° |
| C22 | C23 | C27 | H28 | 118.4° | 120.2° |
| C22 | C23 | C27 | C26 | 145.3° | 177.6° |
| C23 | C22 | H26 | H27 | 118.5° | 119.9° |
| C22 | C23 | C24 | H30 | 54.9° | 62.5° |
| C22 | C23 | C24 | H29 | 64.2° | 57.6° |
| C22 | C23 | C27 | H36 | 24.9° | 57.7° |
| C22 | C23 | C27 | H37 | 94.4° | 62.5° |
| C13 | C14 | C15 | C21 | 179.5° | 179.7° |
| C13 | C14 | C15 | C16 | 179.3° | 180.0° |
| C13 | C14 | C21 | C18 | 178.7° | 179.8° |
| C14 | C13 | C12 | H14 | 92.7° | 60.0° |
| C14 | C13 | C12 | H15 | 25.0° | 60.0° |
| C14 | C13 | H16 | H17 | 117.9° | 120.1° |
| C13 | C14 | C15 | H18 | 0.7° | 0.0° |
| C13 | C14 | C21 | H25 | 1.3° | 0.1° |
| C14 | C15 | C16 | H18 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 0.1° | 0.0° |
| C15 | C14 | C21 | C18 | 0.9° | 0.6° |
| C15 | C14 | C13 | H16 | 150.3° | 150.3° |
| C15 | C14 | C13 | H17 | 91.1° | 30.2° |
| C14 | C15 | C16 | H19 | 179.9° | 180.0° |
| C15 | C14 | C21 | H25 | 179.1° | 179.8° |
| C16 | C15 | C14 | C21 | 0.3° | 0.3° |
| C15 | C16 | C17 | H19 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.2° | 0.0° |
| C15 | C16 | C17 | H20 | 179.8° | 180.0° |
| C23 | C24 | C25 | H30 | 120.4° | 120.0° |
| C23 | C24 | C25 | H29 | 120.4° | 119.9° |
| C24 | C23 | C27 | H28 | 117.4° | 119.9° |
| C24 | C23 | C27 | C26 | 21.1° | 57.6° |
| C23 | C24 | C25 | N5 | 34.6° | 59.2° |
| C24 | C23 | C22 | H26 | 79.5° | 174.7° |
| C24 | C23 | C22 | H27 | 161.4° | 54.7° |
| C23 | C24 | H30 | H29 | 118.7° | 120.0° |
| C23 | C24 | C25 | H31 | 85.6° | 60.8° |
| C23 | C24 | C25 | H32 | 154.8° | 179.1° |
| C24 | C23 | C27 | H36 | 99.3° | 62.3° |
| C24 | C23 | C27 | H37 | 141.4° | 177.6° |
| C25 | C24 | C23 | C27 | 61.2° | 57.6° |
| C24 | C25 | N5 | C26 | 29.4° | 61.7° |
| C24 | C25 | N5 | H31 | 120.2° | 120.0° |
| C24 | C25 | N5 | H32 | 120.2° | 120.0° |
| C25 | C24 | C23 | H28 | 56.1° | 62.3° |
| C25 | C24 | H30 | H29 | 118.7° | 120.1° |
| C24 | C25 | H31 | H32 | 119.4° | 120.0° |
| C24 | C25 | N5 | H33 | 149.7° | 62.4° |
| C23 | C27 | C26 | H36 | 120.3° | 119.9° |
| C23 | C27 | C26 | H37 | 120.3° | 119.9° |
| C23 | C27 | C26 | N5 | 40.3° | 59.2° |
| C27 | C23 | C22 | H26 | 42.9° | 55.0° |
| C27 | C23 | C22 | H27 | 76.1° | 65.0° |
| C27 | C23 | C24 | H30 | 178.4° | 177.6° |
| C27 | C23 | C24 | H29 | 59.3° | 62.3° |
| C23 | C27 | C26 | H35 | 79.7° | 179.2° |
| C23 | C27 | C26 | H34 | 160.3° | 60.8° |
| C23 | C27 | H36 | H37 | 119.0° | 120.1° |
| C14 | C21 | C18 | H25 | 180.0° | 179.7° |
| C14 | C21 | C18 | C17 | 1.1° | 0.5° |
| C14 | C21 | C18 | C19 | 179.4° | 179.7° |
| C21 | C14 | C13 | H16 | 29.3° | 30.0° |
| C21 | C14 | C13 | H17 | 89.3° | 150.1° |
| C21 | C14 | C15 | H18 | 179.8° | 179.7° |
| C27 | C26 | N5 | H35 | 120.0° | 120.0° |
| C27 | C26 | N5 | H34 | 120.0° | 120.0° |
| C27 | C26 | N5 | C25 | 70.0° | 61.7° |
| C26 | C27 | C23 | H28 | 96.3° | 62.3° |
| C27 | C26 | H35 | H34 | 120.0° | 120.0° |
| C26 | C27 | H36 | H37 | 119.0° | 120.2° |
| C27 | C26 | N5 | H33 | 169.6° | 62.3° |
| C16 | C17 | C18 | C21 | 0.8° | 0.2° |
| C16 | C17 | C18 | H20 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 179.0° | 180.0° |
| C17 | C16 | C15 | H18 | 179.9° | 180.0° |
| C26 | N5 | C25 | H33 | 120.3° | 124.1° |
| C26 | N5 | C25 | H31 | 149.5° | 58.3° |
| C26 | N5 | C25 | H32 | 90.9° | 178.3° |
| N5 | C26 | H35 | H34 | 120.0° | 119.9° |
| N5 | C26 | C27 | H36 | 160.6° | 60.7° |
| N5 | C26 | C27 | H37 | 80.1° | 179.1° |
| N5 | C25 | C24 | H30 | 155.0° | 179.1° |
| N5 | C25 | C24 | H29 | 85.8° | 60.8° |
| N5 | C25 | H31 | H32 | 119.4° | 119.9° |
| C25 | N5 | C26 | H35 | 50.0° | 178.3° |
| C25 | N5 | C26 | H34 | 170.0° | 58.3° |
| C21 | C18 | C17 | C19 | 178.2° | 179.8° |
| C21 | C18 | C19 | C20 | 54.8° | 89.8° |
| C21 | C18 | C17 | H20 | 179.2° | 179.8° |
| C21 | C18 | C19 | H21 | 175.0° | 30.3° |
| C21 | C18 | C19 | H22 | 65.3° | 150.2° |
| C17 | C18 | C19 | C20 | 123.3° | 90.0° |
| C18 | C17 | C16 | H19 | 179.8° | 180.0° |
| C17 | C18 | C19 | H21 | 3.2° | 150.0° |
| C17 | C18 | C19 | H22 | 116.5° | 30.1° |
| C17 | C18 | C21 | H25 | 178.8° | 179.8° |
| C18 | C19 | C20 | H21 | 120.2° | 120.0° |
| C18 | C19 | C20 | H22 | 120.2° | 120.0° |
| C19 | C18 | C17 | H20 | 1.0° | 0.0° |
| C18 | C19 | H21 | H22 | 119.5° | 119.9° |
| C18 | C19 | C20 | H46 | 180.0° | 180.0° |
| C18 | C19 | C20 | H24 | 60.0° | 60.0° |
| C18 | C19 | C20 | H23 | 60.0° | 60.1° |
| C19 | C18 | C21 | H25 | 0.6° | 0.0° |
| C20 | C19 | H21 | H22 | 119.5° | 120.0° |
| C19 | C20 | H46 | H24 | 120.0° | 120.0° |
| C19 | C20 | H46 | H23 | 120.0° | 119.9° |
| C19 | C20 | H24 | H23 | 120.0° | 120.0° |
| H3 | C1 | H1 | H2 | 120.0° | 120.0° |
| H4 | C3 | C4 | H5 | 2.1° | 0.0° |
| H10 | C10 | C11 | H12 | 158.5° | 60.0° |
| H10 | C10 | C11 | H13 | 82.2° | 180.0° |
| H10 | C10 | C9 | H8 | 62.1° | 179.9° |
| H10 | C10 | C9 | H9 | 56.6° | 60.0° |
| H11 | C10 | C11 | H12 | 39.3° | 180.0° |
| H11 | C10 | C11 | H13 | 158.6° | 60.0° |
| H11 | C10 | C9 | H8 | 178.7° | 60.1° |
| H11 | C10 | C9 | H9 | 62.6° | 180.0° |
| H14 | C12 | C13 | H16 | 146.7° | 59.9° |
| H14 | C12 | C13 | H17 | 28.0° | 180.0° |
| H15 | C12 | C13 | H16 | 95.7° | NaN° |
| H15 | C12 | C13 | H17 | 145.7° | 59.9° |
| H18 | C15 | C16 | H19 | 0.1° | 0.0° |
| H19 | C16 | C17 | H20 | 0.2° | 0.0° |
| H21 | C19 | C20 | H46 | 59.9° | 60.0° |
| H21 | C19 | C20 | H24 | 179.8° | 179.9° |
| H21 | C19 | C20 | H23 | 60.2° | 60.0° |
| H22 | C19 | C20 | H46 | 59.8° | 60.0° |
| H22 | C19 | C20 | H24 | 60.2° | 59.9° |
| H22 | C19 | C20 | H23 | 179.8° | 180.0° |
| H46 | C20 | H24 | H23 | 120.0° | 120.0° |
| H26 | C22 | C23 | H28 | 161.3° | 65.2° |
| H27 | C22 | C23 | H28 | 42.2° | 174.9° |
| H28 | C23 | C24 | H30 | 64.3° | 57.7° |
| H28 | C23 | C24 | H29 | 176.6° | 177.8° |
| H28 | C23 | C27 | H36 | 143.3° | 177.8° |
| H28 | C23 | C27 | H37 | 24.0° | 57.7° |
| H30 | C24 | C25 | H31 | 34.8° | 59.1° |
| H30 | C24 | C25 | H32 | 84.7° | 60.9° |
| H29 | C24 | C25 | H31 | 154.0° | 179.2° |
| H29 | C24 | C25 | H32 | 34.4° | 59.2° |
| H31 | C25 | N5 | H33 | 90.1° | 177.6° |
| H32 | C25 | N5 | H33 | 29.5° | 57.6° |
| H35 | C26 | C27 | H36 | 40.6° | 59.3° |
| H35 | C26 | C27 | H37 | 159.9° | 60.9° |
| H35 | C26 | N5 | H33 | 70.4° | 57.7° |
| H34 | C26 | C27 | H36 | 79.4° | 179.3° |
| H34 | C26 | C27 | H37 | 39.9° | 59.1° |
| H34 | C26 | N5 | H33 | 49.6° | 177.7° |
| H38 | C29 | H39 | H40 | 120.0° | 120.0° |
| H42 | C32 | H43 | H41 | 120.0° | 120.1° |
| H44 | C33 | C34 | H45 | 0.5° | 0.1° |
| H6 | C8 | C9 | H8 | 170.3° | 180.0° |
| H6 | C8 | C9 | H9 | 71.0° | 60.0° |
| H7 | C8 | C9 | H8 | 50.9° | 60.0° |
| H7 | C8 | C9 | H9 | 169.5° | 180.0° |
