A1JIC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | C19 | sing | 1.51Å | 1.49Å | |
| N5 | C19 | doub | 1.32Å | 1.34Å | Aromatic |
| N5 | C17 | sing | 1.32Å | 1.33Å | Aromatic |
| O2 | S1 | doub | 1.42Å | 1.43Å | |
| C19 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | C17 | sing | 1.51Å | 1.51Å | |
| C17 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| S1 | C11 | sing | 1.81Å | 1.78Å | |
| S1 | O3 | doub | 1.42Å | 1.43Å | |
| S1 | N4 | sing | 1.66Å | 1.63Å | |
| C13 | C12 | sing | 1.51Å | 1.52Å | |
| C13 | C14 | doub | 1.39Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.53Å | 1.52Å | |
| C12 | N4 | sing | 1.46Å | 1.47Å | |
| C28 | C27 | sing | 1.51Å | 1.50Å | |
| N4 | C21 | sing | 1.46Å | 1.47Å | |
| C15 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.51Å | 1.49Å | |
| C26 | C25 | sing | 1.53Å | 1.49Å | |
| C26 | C22 | sing | 1.53Å | 1.52Å | |
| C25 | N6 | sing | 1.47Å | 1.47Å | |
| N7 | C27 | doub | 1.30Å | 1.30Å | |
| N7 | N3 | sing | 1.39Å | 1.37Å | |
| C10 | C9 | sing | 1.53Å | 1.53Å | |
| C27 | C29 | sing | 1.46Å | 1.41Å | |
| C9 | C8 | sing | 1.53Å | 1.52Å | |
| C21 | C22 | sing | 1.53Å | 1.53Å | |
| C22 | C23 | sing | 1.53Å | 1.53Å | |
| C8 | N3 | sing | 1.47Å | 1.46Å | |
| N6 | C24 | sing | 1.47Å | 1.47Å | |
| C31 | C30 | sing | 1.51Å | 1.49Å | |
| N3 | C7 | sing | 1.35Å | 1.37Å | |
| C29 | C30 | doub | 1.37Å | 1.39Å | Aromatic |
| C29 | C6 | sing | 1.48Å | 1.42Å | Aromatic |
| C30 | N1 | sing | 1.35Å | 1.39Å | Aromatic |
| C23 | C24 | sing | 1.53Å | 1.50Å | |
| C7 | C6 | sing | 1.47Å | 1.41Å | |
| C7 | O1 | doub | 1.22Å | 1.23Å | |
| C6 | N2 | doub | 1.31Å | 1.35Å | Aromatic |
| N1 | N2 | sing | 1.29Å | 1.37Å | Aromatic |
| N1 | C5 | sing | 1.40Å | 1.43Å | |
| C32 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C32 | C33 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C33 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 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 | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.08Å | 1.08Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C16 | H45 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H20 | sing | 1.09Å | 1.10Å | |
| C18 | H21 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| C20 | H24 | sing | 1.09Å | 1.10Å | |
| C20 | H22 | sing | 1.09Å | 1.10Å | |
| C20 | H23 | sing | 1.09Å | 1.10Å | |
| C21 | H25 | sing | 1.09Å | 1.10Å | |
| C21 | H26 | sing | 1.09Å | 1.10Å | |
| C22 | H27 | sing | 1.09Å | 1.10Å | |
| C23 | H29 | sing | 1.09Å | 1.10Å | |
| C23 | H28 | sing | 1.09Å | 1.10Å | |
| C24 | H31 | sing | 1.09Å | 1.10Å | |
| C24 | H30 | sing | 1.09Å | 1.10Å | |
| C25 | H34 | sing | 1.09Å | 1.10Å | |
| C25 | H33 | sing | 1.09Å | 1.10Å | |
| C26 | H36 | sing | 1.09Å | 1.10Å | |
| C26 | H35 | sing | 1.09Å | 1.10Å | |
| C28 | H38 | sing | 1.09Å | 1.10Å | |
| C28 | H39 | sing | 1.09Å | 1.10Å | |
| C28 | H37 | sing | 1.09Å | 1.10Å | |
| C31 | H42 | sing | 1.09Å | 1.10Å | |
| C31 | H40 | sing | 1.09Å | 1.10Å | |
| C31 | H41 | sing | 1.09Å | 1.10Å | |
| C32 | H43 | sing | 1.08Å | 1.08Å | |
| C33 | H44 | sing | 1.08Å | 1.08Å | |
| N6 | H32 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | C19 | N5 | 116.2° | 119.6° |
| C20 | C19 | C13 | 122.1° | 119.7° |
| C19 | C20 | H24 | 109.5° | 109.4° |
| C19 | C20 | H22 | 109.5° | 109.5° |
| C19 | C20 | H23 | 109.5° | 109.4° |
| C19 | N5 | C17 | 119.9° | 121.7° |
| N5 | C19 | C13 | 121.7° | 120.7° |
| N5 | C17 | C18 | 116.0° | 119.6° |
| N5 | C17 | C15 | 123.0° | 120.8° |
| O2 | S1 | C11 | 107.3° | 110.5° |
| O2 | S1 | O3 | 119.6° | 121.0° |
| O2 | S1 | N4 | 106.6° | 104.3° |
| C19 | C13 | C12 | 121.9° | 120.4° |
| C19 | C13 | C14 | 117.8° | 119.2° |
| C18 | C17 | C15 | 121.1° | 119.7° |
| C17 | C18 | H20 | 109.5° | 109.5° |
| C17 | C18 | H21 | 109.5° | 109.5° |
| C17 | C18 | H19 | 109.5° | 109.5° |
| C17 | C15 | C14 | 116.6° | 119.2° |
| C17 | C15 | C16 | 122.9° | 120.4° |
| C11 | S1 | O3 | 108.3° | 110.6° |
| C11 | S1 | N4 | 106.8° | 104.5° |
| S1 | C11 | C10 | 114.2° | 109.4° |
| S1 | C11 | H13 | 108.3° | 109.4° |
| S1 | C11 | H12 | 108.3° | 109.4° |
| O3 | S1 | N4 | 107.6° | 104.3° |
| S1 | N4 | C12 | 118.1° | 120.0° |
| S1 | N4 | C21 | 117.5° | 120.0° |
| C12 | C13 | C14 | 120.3° | 120.4° |
| C13 | C12 | N4 | 113.4° | 109.5° |
| C13 | C12 | H15 | 108.5° | 109.5° |
| C13 | C12 | H14 | 108.5° | 109.5° |
| C13 | C14 | C15 | 121.1° | 118.4° |
| C13 | C14 | H16 | 119.5° | 120.8° |
| C11 | C10 | C9 | 111.3° | 109.5° |
| C11 | C10 | H11 | 109.0° | 109.5° |
| C11 | C10 | H10 | 109.0° | 109.5° |
| C10 | C11 | H13 | 108.3° | 109.5° |
| C10 | C11 | H12 | 108.3° | 109.5° |
| C12 | N4 | C21 | 112.0° | 120.0° |
| N4 | C12 | H15 | 108.5° | 109.5° |
| N4 | C12 | H14 | 108.5° | 109.5° |
| C28 | C27 | N7 | 116.8° | 120.1° |
| C28 | C27 | C29 | 122.9° | 120.1° |
| C27 | C28 | H38 | 109.5° | 109.5° |
| C27 | C28 | H39 | 109.5° | 109.5° |
| C27 | C28 | H37 | 109.5° | 109.4° |
| N4 | C21 | C22 | 114.2° | 109.5° |
| N4 | C21 | H25 | 108.3° | 109.5° |
| N4 | C21 | H26 | 108.3° | 109.5° |
| C14 | C15 | C16 | 120.6° | 120.4° |
| C15 | C14 | H16 | 119.4° | 120.8° |
| C15 | C16 | H18 | 109.5° | 109.5° |
| C15 | C16 | H45 | 109.5° | 109.5° |
| C15 | C16 | H17 | 109.5° | 109.5° |
| C25 | C26 | C22 | 111.7° | 109.3° |
| C26 | C25 | N6 | 109.8° | 109.5° |
| C26 | C25 | H34 | 109.4° | 109.4° |
| C26 | C25 | H33 | 109.4° | 109.5° |
| C25 | C26 | H36 | 108.9° | 109.5° |
| C25 | C26 | H35 | 108.9° | 109.5° |
| C26 | C22 | C21 | 111.6° | 109.5° |
| C26 | C22 | C23 | 110.2° | 109.2° |
| C26 | C22 | H27 | 108.1° | 109.6° |
| C22 | C26 | H36 | 108.9° | 109.5° |
| C22 | C26 | H35 | 108.9° | 109.5° |
| C25 | N6 | C24 | 111.2° | 111.2° |
| N6 | C25 | H34 | 109.4° | 109.4° |
| N6 | C25 | H33 | 109.4° | 109.5° |
| C25 | N6 | H32 | 109.0° | 111.0° |
| C27 | N7 | N3 | 121.2° | 123.4° |
| N7 | C27 | C29 | 120.3° | 119.8° |
| N7 | N3 | C8 | 115.9° | 118.6° |
| N7 | N3 | C7 | 123.2° | 122.7° |
| C10 | C9 | C8 | 112.4° | 109.5° |
| C10 | C9 | H9 | 108.7° | 109.5° |
| C10 | C9 | H8 | 108.7° | 109.5° |
| C9 | C10 | H11 | 109.0° | 109.4° |
| C9 | C10 | H10 | 109.0° | 109.5° |
| C27 | C29 | C30 | 135.9° | 137.3° |
| C27 | C29 | C6 | 119.3° | 118.2° |
| C9 | C8 | N3 | 112.3° | 109.5° |
| C9 | C8 | H7 | 108.8° | 109.5° |
| C9 | C8 | H6 | 108.7° | 109.4° |
| C8 | C9 | H9 | 108.7° | 109.5° |
| C8 | C9 | H8 | 108.7° | 109.5° |
| C21 | C22 | C23 | 110.6° | 109.5° |
| C22 | C21 | H25 | 108.3° | 109.4° |
| C22 | C21 | H26 | 108.3° | 109.5° |
| C21 | C22 | H27 | 108.0° | 109.5° |
| C22 | C23 | C24 | 112.6° | 109.2° |
| C23 | C22 | H27 | 108.0° | 109.6° |
| C22 | C23 | H29 | 108.6° | 109.5° |
| C22 | C23 | H28 | 108.7° | 109.5° |
| C8 | N3 | C7 | 120.9° | 118.7° |
| N3 | C8 | H7 | 108.8° | 109.5° |
| N3 | C8 | H6 | 108.8° | 109.5° |
| N6 | C24 | C23 | 110.3° | 109.5° |
| N6 | C24 | H31 | 109.3° | 109.5° |
| N6 | C24 | H30 | 109.2° | 109.4° |
| C24 | N6 | H32 | 109.0° | 110.9° |
| C31 | C30 | C29 | 128.3° | 126.6° |
| C31 | C30 | N1 | 124.3° | 126.6° |
| C30 | C31 | H42 | 109.5° | 109.4° |
| C30 | C31 | H40 | 109.5° | 109.4° |
| C30 | C31 | H41 | 109.5° | 109.5° |
| N3 | C7 | C6 | 116.8° | 118.7° |
| N3 | C7 | O1 | 118.9° | 120.6° |
| C30 | C29 | C6 | 104.8° | 104.5° |
| C29 | C30 | N1 | 107.4° | 106.8° |
| C29 | C6 | C7 | 119.3° | 117.2° |
| C29 | C6 | N2 | 111.6° | 106.0° |
| C30 | N1 | N2 | 110.2° | 111.8° |
| C30 | N1 | C5 | 129.0° | 124.1° |
| C24 | C23 | H29 | 108.7° | 109.5° |
| C24 | C23 | H28 | 108.7° | 109.5° |
| C23 | C24 | H31 | 109.3° | 109.5° |
| C23 | C24 | H30 | 109.3° | 109.4° |
| C6 | C7 | O1 | 124.4° | 120.7° |
| C7 | C6 | N2 | 129.1° | 136.7° |
| C6 | N2 | N1 | 105.6° | 110.8° |
| N2 | N1 | C5 | 119.9° | 124.1° |
| N1 | C5 | C32 | 119.5° | 120.1° |
| N1 | C5 | C4 | 120.2° | 120.1° |
| C5 | C32 | C33 | 119.2° | 119.9° |
| C32 | C5 | C4 | 120.1° | 119.8° |
| C5 | C32 | H43 | 120.4° | 120.0° |
| C32 | C33 | C2 | 121.6° | 120.1° |
| C33 | C32 | H43 | 120.4° | 120.1° |
| C32 | C33 | H44 | 119.2° | 119.9° |
| C5 | C4 | C3 | 119.0° | 119.9° |
| C5 | C4 | H5 | 120.5° | 120.0° |
| C33 | C2 | C3 | 118.1° | 120.1° |
| C33 | C2 | C1 | 120.9° | 119.9° |
| C2 | C33 | H44 | 119.2° | 120.0° |
| C4 | C3 | C2 | 121.7° | 120.1° |
| C4 | C3 | H4 | 119.1° | 120.0° |
| C3 | C4 | H5 | 120.5° | 120.0° |
| C3 | C2 | C1 | 121.0° | 120.0° |
| C2 | C3 | H4 | 119.2° | 120.0° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H1 | 109.4° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| H3 | C1 | H1 | 109.5° | 109.5° |
| H3 | C1 | H2 | 109.5° | 109.4° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H7 | C8 | H6 | 109.5° | 109.5° |
| H9 | C9 | H8 | 109.5° | 109.4° |
| H11 | C10 | H10 | 109.5° | 109.5° |
| H13 | C11 | H12 | 109.5° | 109.5° |
| H15 | C12 | H14 | 109.5° | 109.5° |
| H18 | C16 | H45 | 109.4° | 109.4° |
| H18 | C16 | H17 | 109.5° | 109.5° |
| H45 | C16 | H17 | 109.5° | 109.5° |
| H20 | C18 | H21 | 109.5° | 109.5° |
| H20 | C18 | H19 | 109.4° | 109.5° |
| H21 | C18 | H19 | 109.4° | 109.5° |
| H24 | C20 | H22 | 109.5° | 109.5° |
| H24 | C20 | H23 | 109.5° | 109.5° |
| H22 | C20 | H23 | 109.4° | 109.5° |
| H25 | C21 | H26 | 109.5° | 109.5° |
| H29 | C23 | H28 | 109.5° | 109.6° |
| H31 | C24 | H30 | 109.5° | 109.4° |
| H34 | C25 | H33 | 109.5° | 109.5° |
| H36 | C26 | H35 | 109.5° | 109.6° |
| H38 | C28 | H39 | 109.4° | 109.5° |
| H38 | C28 | H37 | 109.5° | 109.5° |
| H39 | C28 | H37 | 109.5° | 109.5° |
| H42 | C31 | H40 | 109.5° | 109.5° |
| H42 | C31 | H41 | 109.4° | 109.5° |
| H40 | C31 | H41 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | C19 | N5 | C13 | 179.1° | 179.8° |
| C20 | C19 | N5 | C17 | 179.9° | 179.7° |
| C20 | C19 | C13 | C12 | 0.6° | 0.1° |
| C20 | C19 | C13 | C14 | 179.9° | 179.7° |
| C19 | C20 | H24 | H22 | 120.0° | 120.0° |
| C19 | C20 | H24 | H23 | 120.0° | 119.9° |
| C19 | C20 | H22 | H23 | 120.0° | 120.0° |
| C19 | N5 | C17 | C18 | 179.7° | 179.7° |
| C19 | N5 | C17 | C15 | 0.4° | 0.2° |
| N5 | C19 | C13 | C12 | 179.6° | 179.7° |
| N5 | C19 | C13 | C14 | 0.9° | 0.5° |
| N5 | C19 | C20 | H24 | 0.0° | 88.9° |
| N5 | C19 | C20 | H22 | 120.0° | 31.1° |
| N5 | C19 | C20 | H23 | 120.0° | 151.1° |
| C17 | N5 | C19 | C13 | 0.8° | 0.5° |
| N5 | C17 | C18 | C15 | 179.9° | 180.0° |
| N5 | C17 | C15 | C14 | 0.0° | 0.1° |
| N5 | C17 | C15 | C16 | 179.7° | 180.0° |
| N5 | C17 | C18 | H20 | 0.0° | 90.0° |
| N5 | C17 | C18 | H21 | 120.0° | 30.0° |
| N5 | C17 | C18 | H19 | 120.0° | 150.0° |
| O2 | S1 | C11 | O3 | 130.3° | 136.7° |
| O2 | S1 | C11 | N4 | 114.0° | 111.6° |
| O2 | S1 | O3 | N4 | 121.7° | 116.7° |
| O2 | S1 | C11 | C10 | 160.4° | 68.3° |
| O2 | S1 | N4 | C12 | 62.9° | 26.1° |
| O2 | S1 | N4 | C21 | 157.9° | 154.0° |
| O2 | S1 | C11 | H13 | 39.7° | 171.7° |
| O2 | S1 | C11 | H12 | 78.9° | 51.6° |
| C19 | C13 | C12 | C14 | 179.5° | 179.8° |
| C19 | C13 | C12 | N4 | 91.8° | 174.0° |
| C19 | C13 | C14 | C15 | 0.5° | 0.2° |
| C19 | C13 | C12 | H15 | 28.7° | 66.0° |
| C19 | C13 | C12 | H14 | 147.6° | 53.9° |
| C19 | C13 | C14 | H16 | 179.5° | 179.8° |
| C13 | C19 | C20 | H24 | 179.1° | 90.9° |
| C13 | C19 | C20 | H22 | 60.9° | 149.1° |
| C13 | C19 | C20 | H23 | 59.1° | 29.1° |
| C18 | C17 | C15 | C14 | 179.9° | 180.0° |
| C18 | C17 | C15 | C16 | 0.2° | 0.0° |
| C17 | C18 | H20 | H21 | 120.0° | 120.1° |
| C17 | C18 | H20 | H19 | 120.0° | 120.0° |
| C17 | C18 | H21 | H19 | 120.0° | 120.0° |
| C17 | C15 | C14 | C13 | 0.1° | 0.1° |
| C17 | C15 | C14 | C16 | 179.7° | 179.9° |
| C17 | C15 | C14 | H16 | 179.9° | 179.9° |
| C17 | C15 | C16 | H18 | 89.9° | 90.0° |
| C17 | C15 | C16 | H45 | 150.1° | 30.0° |
| C17 | C15 | C16 | H17 | 30.1° | 150.0° |
| C15 | C17 | C18 | H20 | 180.0° | 89.9° |
| C15 | C17 | C18 | H21 | 59.9° | 150.0° |
| C15 | C17 | C18 | H19 | 60.0° | 30.0° |
| C11 | S1 | O3 | N4 | 115.1° | 111.8° |
| S1 | C11 | C10 | H13 | 120.7° | 119.9° |
| S1 | C11 | C10 | H12 | 120.7° | 120.0° |
| C11 | S1 | N4 | C12 | 51.5° | 89.9° |
| C11 | S1 | N4 | C21 | 87.7° | 89.9° |
| S1 | C11 | C10 | C9 | 173.4° | 180.0° |
| S1 | C11 | C10 | H11 | 66.4° | 60.0° |
| S1 | C11 | C10 | H10 | 53.1° | 60.0° |
| S1 | C11 | H13 | H12 | 117.9° | 120.0° |
| O3 | S1 | C11 | C10 | 30.1° | 68.4° |
| O3 | S1 | N4 | C12 | 167.6° | 153.9° |
| O3 | S1 | N4 | C21 | 28.5° | 26.2° |
| O3 | S1 | C11 | H13 | 90.6° | 51.6° |
| O3 | S1 | C11 | H12 | 150.8° | 171.6° |
| S1 | N4 | C12 | C13 | 131.7° | 94.9° |
| N4 | S1 | C11 | C10 | 85.6° | 180.0° |
| S1 | N4 | C12 | C21 | 141.3° | 179.9° |
| S1 | N4 | C21 | C22 | 81.4° | 111.9° |
| N4 | S1 | C11 | H13 | 153.7° | 60.0° |
| N4 | S1 | C11 | H12 | 35.1° | 60.0° |
| S1 | N4 | C12 | H15 | 11.1° | 145.1° |
| S1 | N4 | C12 | H14 | 107.8° | 25.2° |
| S1 | N4 | C21 | H25 | 39.3° | 128.1° |
| S1 | N4 | C21 | H26 | 158.0° | 8.1° |
| C13 | C12 | N4 | H15 | 120.6° | 120.0° |
| C13 | C12 | N4 | H14 | 120.6° | 120.0° |
| C13 | C12 | N4 | C21 | 87.0° | 85.0° |
| C12 | C13 | C14 | C15 | 180.0° | 180.0° |
| C13 | C12 | H15 | H14 | 118.2° | 120.0° |
| C12 | C13 | C14 | H16 | 0.0° | 0.0° |
| C14 | C13 | C12 | N4 | 88.7° | 6.2° |
| C13 | C14 | C15 | H16 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 179.7° | 180.0° |
| C14 | C13 | C12 | H15 | 150.8° | 113.8° |
| C14 | C13 | C12 | H14 | 31.9° | 126.3° |
| C11 | C10 | C9 | H11 | 120.3° | 120.0° |
| C11 | C10 | C9 | H10 | 120.3° | 120.0° |
| C11 | C10 | C9 | C8 | 136.5° | 180.0° |
| C11 | C10 | C9 | H9 | 16.1° | 60.0° |
| C11 | C10 | C9 | H8 | 103.0° | 60.0° |
| C11 | C10 | H11 | H10 | 119.2° | 120.0° |
| C10 | C11 | H13 | H12 | 117.8° | 120.1° |
| C12 | N4 | C21 | C22 | 137.1° | 68.2° |
| N4 | C12 | H15 | H14 | 118.2° | 120.0° |
| C12 | N4 | C21 | H25 | 102.2° | 51.8° |
| C12 | N4 | C21 | H26 | 16.4° | 171.8° |
| C28 | C27 | N7 | C29 | 179.8° | 179.7° |
| C28 | C27 | N7 | N3 | 179.6° | 179.6° |
| C28 | C27 | C29 | C30 | 0.1° | 0.0° |
| C28 | C27 | C29 | C6 | 179.8° | 179.6° |
| C27 | C28 | H38 | H39 | 120.0° | 120.0° |
| C27 | C28 | H38 | H37 | 120.0° | 120.0° |
| C27 | C28 | H39 | H37 | 120.0° | 120.0° |
| N4 | C21 | C22 | C26 | 32.5° | 65.3° |
| N4 | C21 | C22 | H25 | 120.7° | 120.0° |
| N4 | C21 | C22 | H26 | 120.7° | 120.0° |
| N4 | C21 | C22 | C23 | 155.7° | 175.0° |
| C21 | N4 | C12 | H15 | 152.4° | 35.0° |
| C21 | N4 | C12 | H14 | 33.5° | 155.0° |
| N4 | C21 | H25 | H26 | 117.9° | 120.1° |
| N4 | C21 | C22 | H27 | 86.3° | 54.9° |
| C14 | C15 | C16 | H18 | 89.9° | 90.1° |
| C14 | C15 | C16 | H45 | 30.1° | 150.0° |
| C14 | C15 | C16 | H17 | 150.1° | 30.0° |
| C16 | C15 | C14 | H16 | 0.3° | 0.0° |
| C15 | C16 | H18 | H45 | 120.0° | 120.0° |
| C15 | C16 | H18 | H17 | 120.0° | 120.0° |
| C15 | C16 | H45 | H17 | 120.0° | 120.0° |
| C25 | C26 | C22 | H36 | 120.3° | 120.0° |
| C25 | C26 | C22 | H35 | 120.4° | 119.9° |
| C26 | C25 | N6 | H34 | 120.0° | 120.0° |
| C26 | C25 | N6 | H33 | 120.1° | 120.0° |
| C25 | C26 | C22 | C21 | 174.7° | 177.6° |
| C25 | C26 | C22 | C23 | 51.3° | 57.7° |
| C26 | C25 | N6 | C24 | 62.1° | 61.8° |
| C25 | C26 | C22 | H27 | 66.6° | 62.3° |
| C26 | C25 | H34 | H33 | 119.9° | 120.0° |
| C25 | C26 | H36 | H35 | 119.0° | 120.1° |
| C26 | C25 | N6 | H32 | 58.2° | 62.3° |
| C22 | C26 | C25 | N6 | 57.5° | 59.2° |
| C26 | C22 | C21 | C23 | 123.2° | 119.7° |
| C26 | C22 | C21 | H27 | 118.7° | 120.2° |
| C26 | C22 | C23 | H27 | 117.9° | 120.1° |
| C26 | C22 | C23 | C24 | 49.8° | 57.7° |
| C26 | C22 | C21 | H25 | 153.2° | 174.6° |
| C26 | C22 | C21 | H26 | 88.2° | 54.7° |
| C26 | C22 | C23 | H29 | 170.3° | 177.6° |
| C26 | C22 | C23 | H28 | 70.6° | 62.2° |
| C22 | C26 | C25 | H34 | 177.5° | 179.2° |
| C22 | C26 | C25 | H33 | 62.6° | 60.8° |
| C22 | C26 | H36 | H35 | 119.0° | 120.1° |
| C25 | N6 | C24 | H32 | 120.3° | 124.1° |
| C25 | N6 | C24 | C23 | 60.3° | 61.8° |
| C25 | N6 | C24 | H31 | 179.6° | 58.3° |
| C25 | N6 | C24 | H30 | 59.8° | 178.3° |
| N6 | C25 | H34 | H33 | 119.8° | 120.0° |
| N6 | C25 | C26 | H36 | 177.8° | 60.7° |
| N6 | C25 | C26 | H35 | 62.8° | 179.1° |
| C27 | N7 | N3 | C8 | 179.8° | 180.0° |
| C27 | N7 | N3 | C7 | 0.8° | 0.1° |
| N7 | C27 | C29 | C30 | 179.9° | 179.7° |
| N7 | C27 | C29 | C6 | 0.3° | 0.1° |
| N7 | C27 | C28 | H38 | 0.0° | 89.7° |
| N7 | C27 | C28 | H39 | 120.0° | 30.3° |
| N7 | C27 | C28 | H37 | 120.0° | 150.3° |
| N3 | N7 | C27 | C29 | 0.6° | 0.1° |
| N7 | N3 | C8 | C9 | 95.6° | 90.0° |
| N7 | N3 | C8 | C7 | 179.4° | 180.0° |
| N7 | N3 | C7 | C6 | 0.7° | 0.0° |
| N7 | N3 | C7 | O1 | 179.7° | 179.9° |
| N7 | N3 | C8 | H7 | 144.0° | 30.0° |
| N7 | N3 | C8 | H6 | 24.8° | 150.1° |
| C10 | C9 | C8 | H9 | 120.4° | 120.0° |
| C10 | C9 | C8 | H8 | 120.5° | 120.0° |
| C10 | C9 | C8 | N3 | 178.4° | 180.0° |
| C10 | C9 | C8 | H7 | 57.9° | 60.0° |
| C10 | C9 | C8 | H6 | 61.2° | 60.0° |
| C10 | C9 | H9 | H8 | 118.7° | 120.0° |
| C9 | C10 | H11 | H10 | 119.2° | 120.0° |
| C9 | C10 | C11 | H13 | 52.7° | 60.0° |
| C9 | C10 | C11 | H12 | 65.9° | 60.1° |
| C27 | C29 | C30 | C31 | 0.2° | 0.0° |
| C27 | C29 | C30 | C6 | 179.8° | 179.6° |
| C27 | C29 | C30 | N1 | 177.0° | 180.0° |
| C27 | C29 | C6 | C7 | 0.2° | 0.0° |
| C27 | C29 | C6 | N2 | 178.9° | 180.0° |
| C29 | C27 | C28 | H38 | 179.8° | 90.0° |
| C29 | C27 | C28 | H39 | 60.2° | 150.0° |
| C29 | C27 | C28 | H37 | 59.8° | 30.0° |
| C9 | C8 | N3 | H7 | 120.4° | 120.0° |
| C9 | C8 | N3 | H6 | 120.4° | 120.0° |
| C9 | C8 | N3 | C7 | 85.0° | 90.0° |
| C9 | C8 | H7 | H6 | 118.7° | 120.0° |
| C8 | C9 | H9 | H8 | 118.6° | 120.0° |
| C8 | C9 | C10 | H11 | 103.2° | 60.0° |
| C8 | C9 | C10 | H10 | 16.3° | 60.0° |
| C21 | C22 | C23 | H27 | 118.1° | 120.1° |
| C21 | C22 | C23 | C24 | 173.8° | 177.6° |
| C22 | C21 | H25 | H26 | 117.9° | 120.0° |
| C21 | C22 | C23 | H29 | 65.7° | 62.5° |
| C21 | C22 | C23 | H28 | 53.3° | 57.7° |
| C21 | C22 | C26 | H36 | 65.0° | 57.6° |
| C21 | C22 | C26 | H35 | 54.3° | 62.5° |
| C22 | C23 | C24 | N6 | 54.3° | 59.2° |
| C22 | C23 | C24 | H29 | 120.4° | 119.9° |
| C22 | C23 | C24 | H28 | 120.5° | 119.9° |
| C23 | C22 | C21 | H25 | 83.7° | 55.0° |
| C23 | C22 | C21 | H26 | 35.0° | 65.0° |
| C22 | C23 | H29 | H28 | 118.6° | 120.2° |
| C22 | C23 | C24 | H31 | 174.4° | 60.9° |
| C22 | C23 | C24 | H30 | 65.8° | 179.2° |
| C23 | C22 | C26 | H36 | 171.6° | 62.3° |
| C23 | C22 | C26 | H35 | 69.1° | 177.6° |
| C8 | N3 | C7 | C6 | 179.9° | 179.9° |
| C8 | N3 | C7 | O1 | 0.3° | 0.0° |
| N3 | C8 | H7 | H6 | 118.7° | 120.0° |
| N3 | C8 | C9 | H9 | 61.2° | 60.0° |
| N3 | C8 | C9 | H8 | 57.9° | 60.0° |
| N6 | C24 | C23 | H31 | 120.1° | 120.1° |
| N6 | C24 | C23 | H30 | 120.1° | 120.0° |
| N6 | C24 | C23 | H29 | 174.7° | 179.1° |
| N6 | C24 | C23 | H28 | 66.2° | 60.7° |
| N6 | C24 | H31 | H30 | 119.6° | 119.9° |
| C24 | N6 | C25 | H34 | 177.9° | 178.3° |
| C24 | N6 | C25 | H33 | 58.0° | 58.3° |
| C31 | C30 | C29 | N1 | 177.2° | 179.9° |
| C31 | C30 | C29 | C6 | 180.0° | 179.6° |
| C31 | C30 | N1 | N2 | 176.6° | 179.6° |
| C31 | C30 | N1 | C5 | 7.1° | 0.2° |
| C30 | C31 | H42 | H40 | 120.0° | 119.9° |
| C30 | C31 | H42 | H41 | 120.0° | 120.0° |
| C30 | C31 | H40 | H41 | 120.0° | 120.0° |
| N3 | C7 | C6 | C29 | 0.4° | 0.1° |
| N3 | C7 | C6 | O1 | 179.6° | 179.9° |
| N3 | C7 | C6 | N2 | 178.8° | 180.0° |
| C7 | N3 | C8 | H7 | 35.4° | 150.0° |
| C7 | N3 | C8 | H6 | 154.6° | 30.0° |
| C30 | C29 | C6 | C7 | 179.9° | 179.7° |
| C30 | C29 | C6 | N2 | 1.3° | 0.3° |
| C29 | C30 | N1 | N2 | 6.0° | 0.4° |
| C29 | C30 | N1 | C5 | 175.6° | 179.8° |
| C29 | C30 | C31 | H42 | 88.3° | 89.8° |
| C29 | C30 | C31 | H40 | 151.7° | 150.3° |
| C29 | C30 | C31 | H41 | 31.7° | 30.2° |
| C6 | C29 | C30 | N1 | 2.8° | 0.4° |
| C29 | C6 | C7 | N2 | 178.4° | 180.0° |
| C29 | C6 | C7 | O1 | 180.0° | 180.0° |
| C29 | C6 | N2 | N1 | 4.9° | 0.1° |
| C30 | N1 | N2 | C6 | 6.7° | 0.2° |
| C30 | N1 | N2 | C5 | 170.6° | 179.8° |
| C30 | N1 | C5 | C32 | 42.4° | 137.6° |
| C30 | N1 | C5 | C4 | 142.9° | 42.4° |
| N1 | C30 | C31 | H42 | 88.5° | 90.3° |
| N1 | C30 | C31 | H40 | 31.5° | 29.6° |
| N1 | C30 | C31 | H41 | 151.5° | 149.7° |
| C24 | C23 | C22 | H27 | 68.1° | 62.3° |
| C24 | C23 | H29 | H28 | 118.6° | 120.1° |
| C23 | C24 | H31 | H30 | 119.6° | 120.0° |
| C23 | C24 | N6 | H32 | 60.0° | 62.3° |
| C7 | C6 | N2 | N1 | 176.7° | 179.9° |
| O1 | C7 | C6 | N2 | 1.6° | 0.1° |
| C6 | N2 | N1 | C5 | 177.3° | 180.0° |
| N2 | N1 | C5 | C32 | 148.9° | 42.2° |
| N2 | N1 | C5 | C4 | 25.8° | 137.8° |
| N1 | C5 | C32 | C4 | 174.7° | 180.0° |
| N1 | C5 | C32 | C33 | 179.1° | 179.8° |
| N1 | C5 | C4 | C3 | 179.8° | 180.0° |
| N1 | C5 | C4 | H5 | 0.2° | 0.0° |
| N1 | C5 | C32 | H43 | 0.8° | 0.0° |
| C5 | C32 | C33 | H43 | 180.0° | 179.7° |
| C5 | C32 | C33 | C2 | 1.4° | 0.5° |
| C32 | C5 | C4 | C3 | 5.5° | 0.0° |
| C32 | C5 | C4 | H5 | 174.5° | 180.0° |
| C5 | C32 | C33 | H44 | 178.6° | 180.0° |
| C33 | C32 | C5 | C4 | 4.5° | 0.3° |
| C32 | C33 | C2 | H44 | 180.0° | 179.5° |
| C32 | C33 | C2 | C3 | 0.6° | 0.5° |
| C32 | C33 | C2 | C1 | 179.9° | 179.7° |
| C5 | C4 | C3 | H5 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 3.6° | 0.0° |
| C5 | C4 | C3 | H4 | 176.4° | 179.9° |
| C4 | C5 | C32 | H43 | 175.5° | 180.0° |
| C33 | C2 | C3 | C4 | 0.5° | 0.2° |
| C33 | C2 | C3 | C1 | 179.6° | 179.8° |
| C33 | C2 | C1 | H3 | 89.8° | 90.3° |
| C33 | C2 | C1 | H1 | 150.2° | 29.8° |
| C33 | C2 | C1 | H2 | 30.2° | 149.8° |
| C33 | C2 | C3 | H4 | 179.5° | 179.7° |
| C2 | C33 | C32 | H43 | 178.6° | 179.8° |
| C4 | C3 | C2 | H4 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 179.0° | 180.0° |
| C3 | C2 | C1 | H3 | 89.8° | 89.9° |
| C3 | C2 | C1 | H1 | 30.2° | 150.0° |
| C3 | C2 | C1 | H2 | 150.2° | 30.1° |
| C2 | C3 | C4 | H5 | 176.4° | 180.0° |
| C3 | C2 | C33 | H44 | 179.4° | 180.0° |
| 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 | 1.0° | 0.1° |
| C1 | C2 | C33 | H44 | 0.1° | 0.2° |
| H3 | C1 | H1 | H2 | 120.0° | 120.0° |
| H4 | C3 | C4 | H5 | 3.6° | 0.1° |
| H7 | C8 | C9 | H9 | 178.4° | 180.0° |
| H7 | C8 | C9 | H8 | 62.5° | 60.0° |
| H6 | C8 | C9 | H9 | 59.2° | 60.0° |
| H6 | C8 | C9 | H8 | 178.3° | 180.0° |
| H9 | C9 | C10 | H11 | 136.3° | 180.0° |
| H9 | C9 | C10 | H10 | 104.2° | 60.0° |
| H8 | C9 | C10 | H11 | 17.2° | 60.0° |
| H8 | C9 | C10 | H10 | 136.7° | 179.9° |
| H11 | C10 | C11 | H13 | 172.9° | 59.9° |
| H11 | C10 | C11 | H12 | 54.4° | 180.0° |
| H10 | C10 | C11 | H13 | 67.6° | 180.0° |
| H10 | C10 | C11 | H12 | 173.8° | 59.9° |
| H18 | C16 | H45 | H17 | 120.0° | 120.0° |
| H20 | C18 | H21 | H19 | 119.9° | 120.0° |
| H24 | C20 | H22 | H23 | 120.0° | 120.1° |
| H25 | C21 | C22 | H27 | 34.4° | 65.1° |
| H26 | C21 | C22 | H27 | 153.0° | 174.9° |
| H27 | C22 | C23 | H29 | 52.3° | 57.5° |
| H27 | C22 | C23 | H28 | 171.4° | 177.7° |
| H27 | C22 | C26 | H36 | 53.7° | 177.7° |
| H27 | C22 | C26 | H35 | 173.0° | 57.6° |
| H29 | C23 | C24 | H31 | 65.2° | 59.1° |
| H29 | C23 | C24 | H30 | 54.6° | 60.9° |
| H28 | C23 | C24 | H31 | 53.9° | 179.2° |
| H28 | C23 | C24 | H30 | 173.7° | 59.2° |
| H31 | C24 | N6 | H32 | 60.2° | 177.6° |
| H30 | C24 | N6 | H32 | 179.9° | 57.7° |
| H34 | C25 | C26 | H36 | 62.1° | 59.2° |
| H34 | C25 | C26 | H35 | 57.2° | 60.9° |
| H34 | C25 | N6 | H32 | 61.8° | 57.7° |
| H33 | C25 | C26 | H36 | 57.8° | 179.2° |
| H33 | C25 | C26 | H35 | 177.1° | 59.1° |
| H33 | C25 | N6 | H32 | 178.3° | 177.7° |
| H38 | C28 | H39 | H37 | 120.0° | 120.0° |
| H42 | C31 | H40 | H41 | 120.0° | 120.1° |
| H43 | C32 | C33 | H44 | 1.4° | 0.2° |
