A1JTS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C7 | sing | 1.51Å | 1.51Å | |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| C7 | C9 | sing | 1.53Å | 1.53Å | |
| C8 | C10 | sing | 1.53Å | 1.53Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| N1 | C12 | sing | 1.46Å | 1.45Å | |
| C11 | C12 | sing | 1.53Å | 1.54Å | |
| N1 | C13 | sing | 1.34Å | 1.34Å | |
| C13 | C14 | sing | 1.50Å | 1.50Å | |
| C14 | O1 | sing | 1.43Å | 1.42Å | |
| C14 | C15 | sing | 1.53Å | 1.54Å | |
| C15 | C16 | sing | 1.53Å | 1.54Å | |
| C15 | N2 | sing | 1.48Å | 1.46Å | |
| N2 | C17 | sing | 1.36Å | 1.34Å | |
| C17 | O2 | doub | 1.21Å | 1.23Å | |
| C17 | C18 | sing | 1.51Å | 1.53Å | |
| C18 | C19 | sing | 1.53Å | 1.55Å | |
| C6 | C19 | sing | 1.51Å | 1.51Å | |
| C18 | N3 | sing | 1.47Å | 1.45Å | |
| N3 | C20 | sing | 1.35Å | 1.34Å | |
| C20 | C21 | sing | 1.51Å | 1.52Å | |
| C20 | O3 | doub | 1.21Å | 1.29Å | |
| C21 | C22 | sing | 1.53Å | 1.52Å | |
| C22 | C23 | sing | 1.51Å | 1.52Å | |
| C23 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C25 | C26 | doub | 1.38Å | 1.37Å | Aromatic |
| C26 | C27 | sing | 1.38Å | 1.38Å | Aromatic |
| C27 | C28 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | C28 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | O4 | doub | 1.23Å | 1.20Å | |
| C16 | C29 | sing | 1.53Å | 1.53Å | |
| C29 | C30 | sing | 1.55Å | 1.53Å | |
| C30 | C31 | sing | 1.54Å | 1.52Å | |
| C31 | N4 | sing | 1.47Å | 1.46Å | |
| N4 | C32 | sing | 1.34Å | 1.33Å | |
| C29 | C32 | sing | 1.51Å | 1.53Å | |
| C32 | O5 | doub | 1.21Å | 1.26Å | |
| N1 | H15 | sing | 0.98Å | 1.00Å | |
| N3 | H27 | sing | 0.97Å | 1.00Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H20 | sing | 1.09Å | 1.10Å | |
| C21 | H28 | sing | 1.09Å | 1.10Å | |
| C21 | H29 | sing | 1.09Å | 1.10Å | |
| C22 | H30 | sing | 1.09Å | 1.10Å | |
| C22 | H31 | sing | 1.09Å | 1.10Å | |
| C24 | H32 | sing | 1.08Å | 1.08Å | |
| C26 | H34 | sing | 1.08Å | 1.08Å | |
| C28 | H36 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.10Å | 1.10Å | |
| O1 | H19 | sing | 0.97Å | 0.95Å | |
| C16 | H21 | sing | 1.09Å | 1.10Å | |
| C16 | H22 | sing | 1.09Å | 1.10Å | |
| N2 | H23 | sing | 0.97Å | 1.00Å | |
| C18 | H24 | sing | 1.09Å | 1.10Å | |
| C19 | H25 | sing | 1.09Å | 1.10Å | |
| C19 | H26 | sing | 1.09Å | 1.10Å | |
| C25 | H33 | sing | 1.08Å | 1.08Å | |
| C27 | H35 | sing | 1.08Å | 1.08Å | |
| C29 | H37 | sing | 1.09Å | 1.10Å | |
| C30 | H38 | sing | 1.09Å | 1.10Å | |
| C30 | H39 | sing | 1.09Å | 1.10Å | |
| C31 | H40 | sing | 1.09Å | 1.10Å | |
| C31 | H41 | sing | 1.09Å | 1.10Å | |
| N4 | H42 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 118.0° | 119.8° |
| C2 | C1 | C6 | 122.2° | 120.0° |
| C1 | C2 | C7 | 120.6° | 120.5° |
| C2 | C1 | H1 | 118.9° | 120.1° |
| C2 | C3 | C4 | 120.8° | 120.1° |
| C3 | C2 | C7 | 121.5° | 119.7° |
| C2 | C3 | H2 | 119.6° | 119.9° |
| C3 | C4 | C5 | 120.1° | 120.0° |
| C3 | C4 | H3 | 119.9° | 120.0° |
| C4 | C3 | H2 | 119.6° | 120.0° |
| C4 | C5 | C6 | 120.7° | 119.9° |
| C5 | C4 | H3 | 119.9° | 120.0° |
| C4 | C5 | H4 | 119.6° | 120.0° |
| C5 | C6 | C1 | 118.1° | 120.1° |
| C5 | C6 | C19 | 121.2° | 120.0° |
| C6 | C5 | H4 | 119.7° | 120.1° |
| C1 | C6 | C19 | 120.7° | 119.9° |
| C6 | C1 | H1 | 118.9° | 119.9° |
| C2 | C7 | C9 | 115.1° | 110.2° |
| C2 | C7 | H5 | 108.0° | 109.4° |
| C2 | C7 | H6 | 108.0° | 109.5° |
| C8 | C9 | C7 | 113.9° | 109.2° |
| C9 | C8 | C10 | 117.6° | 109.8° |
| C9 | C8 | H7 | 107.4° | 109.4° |
| C9 | C8 | H8 | 107.4° | 109.3° |
| C8 | C9 | H10 | 108.4° | 109.5° |
| C8 | C9 | H9 | 108.3° | 109.4° |
| C9 | C7 | H5 | 108.0° | 109.2° |
| C9 | C7 | H6 | 108.0° | 109.4° |
| C7 | C9 | H10 | 108.3° | 109.9° |
| C7 | C9 | H9 | 108.3° | 109.4° |
| C8 | C10 | C11 | 113.5° | 109.5° |
| C10 | C8 | H7 | 107.4° | 109.7° |
| C10 | C8 | H8 | 107.4° | 109.4° |
| C8 | C10 | H11 | 108.5° | 109.6° |
| C8 | C10 | H12 | 108.5° | 109.5° |
| C10 | C11 | C12 | 116.4° | 109.3° |
| C11 | C10 | H11 | 108.5° | 109.5° |
| C11 | C10 | H12 | 108.5° | 109.3° |
| C10 | C11 | H13 | 107.7° | 109.5° |
| C10 | C11 | H14 | 107.7° | 109.5° |
| N1 | C12 | C11 | 113.2° | 109.5° |
| C12 | N1 | C13 | 123.6° | 123.7° |
| C12 | N1 | H15 | 118.2° | 118.3° |
| N1 | C12 | H16 | 108.5° | 110.0° |
| N1 | C12 | H17 | 108.5° | 109.9° |
| C12 | C11 | H13 | 107.7° | 109.4° |
| C12 | C11 | H14 | 107.7° | 109.4° |
| C11 | C12 | H16 | 108.5° | 109.1° |
| C11 | C12 | H17 | 108.6° | 108.4° |
| N1 | C13 | C14 | 115.2° | 124.2° |
| N1 | C13 | O4 | 125.6° | 117.5° |
| C13 | N1 | H15 | 118.2° | 118.0° |
| C13 | C14 | O1 | 104.3° | 111.8° |
| C13 | C14 | C15 | 111.0° | 109.6° |
| C14 | C13 | O4 | 119.1° | 118.3° |
| C13 | C14 | H18 | 110.0° | 109.2° |
| O1 | C14 | C15 | 110.9° | 108.8° |
| O1 | C14 | H18 | 111.1° | 108.9° |
| C14 | O1 | H19 | 109.5° | 114.0° |
| C14 | C15 | C16 | 116.4° | 109.4° |
| C14 | C15 | N2 | 104.8° | 108.5° |
| C14 | C15 | H20 | 107.8° | 109.8° |
| C15 | C14 | H18 | 109.5° | 108.5° |
| C16 | C15 | N2 | 111.0° | 109.5° |
| C15 | C16 | C29 | 114.8° | 109.5° |
| C16 | C15 | H20 | 107.8° | 109.7° |
| C15 | C16 | H21 | 108.1° | 109.4° |
| C15 | C16 | H22 | 108.1° | 109.5° |
| C15 | N2 | C17 | 122.9° | 116.4° |
| N2 | C15 | H20 | 108.8° | 109.9° |
| C15 | N2 | H23 | 118.5° | 121.5° |
| N2 | C17 | O2 | 122.3° | 120.3° |
| N2 | C17 | C18 | 113.0° | 119.2° |
| C17 | N2 | H23 | 118.5° | 122.1° |
| O2 | C17 | C18 | 124.4° | 120.4° |
| C17 | C18 | C19 | 115.0° | 109.8° |
| C17 | C18 | N3 | 110.3° | 109.7° |
| C17 | C18 | H24 | 107.0° | 109.4° |
| C18 | C19 | C6 | 115.8° | 109.4° |
| C19 | C18 | N3 | 109.5° | 109.3° |
| C19 | C18 | H24 | 106.8° | 109.3° |
| C18 | C19 | H25 | 107.9° | 109.8° |
| C18 | C19 | H26 | 107.9° | 109.4° |
| C6 | C19 | H25 | 107.9° | 109.5° |
| C6 | C19 | H26 | 107.9° | 109.4° |
| C18 | N3 | C20 | 124.6° | 120.0° |
| C18 | N3 | H27 | 117.7° | 120.0° |
| N3 | C18 | H24 | 108.0° | 109.2° |
| N3 | C20 | C21 | 109.2° | 120.0° |
| N3 | C20 | O3 | 123.9° | 120.0° |
| C20 | N3 | H27 | 117.7° | 120.0° |
| C21 | C20 | O3 | 126.9° | 120.0° |
| C20 | C21 | C22 | 121.6° | 109.5° |
| C20 | C21 | H28 | 106.4° | 109.5° |
| C20 | C21 | H29 | 106.4° | 109.4° |
| C21 | C22 | C23 | 112.2° | 109.5° |
| C22 | C21 | H28 | 106.4° | 109.5° |
| C22 | C21 | H29 | 106.4° | 109.5° |
| C21 | C22 | H30 | 108.8° | 109.5° |
| C21 | C22 | H31 | 108.7° | 109.5° |
| C22 | C23 | C24 | 120.4° | 120.0° |
| C22 | C23 | C28 | 121.5° | 120.0° |
| C23 | C22 | H30 | 108.8° | 109.5° |
| C23 | C22 | H31 | 108.8° | 109.5° |
| C23 | C24 | C25 | 120.9° | 120.0° |
| C24 | C23 | C28 | 118.1° | 119.9° |
| C23 | C24 | H32 | 119.6° | 119.9° |
| C24 | C25 | C26 | 120.5° | 120.0° |
| C25 | C24 | H32 | 119.6° | 120.0° |
| C24 | C25 | H33 | 119.8° | 120.0° |
| C25 | C26 | C27 | 119.6° | 120.1° |
| C25 | C26 | H34 | 120.2° | 120.0° |
| C26 | C25 | H33 | 119.8° | 120.0° |
| C26 | C27 | C28 | 120.3° | 119.9° |
| C27 | C26 | H34 | 120.2° | 119.9° |
| C26 | C27 | H35 | 119.8° | 120.0° |
| C27 | C28 | C23 | 120.6° | 120.1° |
| C27 | C28 | H36 | 119.7° | 120.0° |
| C28 | C27 | H35 | 119.8° | 120.1° |
| C23 | C28 | H36 | 119.7° | 120.0° |
| C16 | C29 | C30 | 116.2° | 110.5° |
| C16 | C29 | C32 | 111.1° | 110.5° |
| C29 | C16 | H21 | 108.1° | 109.5° |
| C29 | C16 | H22 | 108.1° | 109.5° |
| C16 | C29 | H37 | 108.4° | 110.4° |
| C29 | C30 | C31 | 104.6° | 101.7° |
| C30 | C29 | C32 | 104.1° | 104.2° |
| C30 | C29 | H37 | 108.4° | 110.5° |
| C29 | C30 | H38 | 110.7° | 110.9° |
| C29 | C30 | H39 | 110.7° | 111.0° |
| C30 | C31 | N4 | 103.4° | 105.5° |
| C31 | C30 | H38 | 110.7° | 110.9° |
| C31 | C30 | H39 | 110.7° | 111.0° |
| C30 | C31 | H40 | 110.9° | 110.2° |
| C30 | C31 | H41 | 111.0° | 110.2° |
| C31 | N4 | C32 | 114.3° | 111.2° |
| N4 | C31 | H40 | 111.0° | 110.2° |
| N4 | C31 | H41 | 111.0° | 110.2° |
| C31 | N4 | H42 | 122.9° | 124.3° |
| N4 | C32 | C29 | 108.2° | 110.1° |
| N4 | C32 | O5 | 126.2° | 124.9° |
| C32 | N4 | H42 | 122.8° | 124.4° |
| C29 | C32 | O5 | 125.6° | 125.0° |
| C32 | C29 | H37 | 108.5° | 110.6° |
| H5 | C7 | H6 | 109.5° | 109.2° |
| H7 | C8 | H8 | 109.5° | 109.3° |
| H11 | C10 | H12 | 109.4° | 109.4° |
| H28 | C21 | H29 | 109.5° | 109.5° |
| H30 | C22 | H31 | 109.5° | 109.4° |
| H10 | C9 | H9 | 109.5° | 109.4° |
| H13 | C11 | H14 | 109.5° | 109.6° |
| H16 | C12 | H17 | 109.5° | 109.9° |
| H21 | C16 | H22 | 109.5° | 109.5° |
| H25 | C19 | H26 | 109.5° | 109.3° |
| H38 | C30 | H39 | 109.5° | 110.9° |
| H40 | C31 | H41 | 109.5° | 110.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C7 | 179.6° | 179.8° |
| C1 | C2 | C3 | C4 | 0.9° | 0.1° |
| C2 | C1 | C6 | C5 | 1.1° | 0.1° |
| C2 | C1 | C6 | H1 | 180.0° | 179.9° |
| C1 | C2 | C7 | C9 | 141.5° | 47.5° |
| C2 | C1 | C6 | C19 | 178.9° | 180.0° |
| C1 | C2 | C7 | H5 | 20.6° | 167.5° |
| C1 | C2 | C7 | H6 | 97.7° | 72.9° |
| C1 | C2 | C3 | H2 | 179.1° | 179.6° |
| C2 | C3 | C4 | H2 | 180.0° | 179.7° |
| C2 | C3 | C4 | C5 | 0.5° | 0.0° |
| C3 | C2 | C1 | C6 | 0.1° | 0.1° |
| C3 | C2 | C7 | C9 | 38.1° | 132.7° |
| C2 | C3 | C4 | H3 | 179.4° | 179.9° |
| C3 | C2 | C7 | H5 | 158.9° | 12.7° |
| C3 | C2 | C7 | H6 | 82.7° | 106.9° |
| C3 | C2 | C1 | H1 | 179.9° | 179.8° |
| C3 | C4 | C5 | H3 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.7° | 0.1° |
| C4 | C3 | C2 | C7 | 179.5° | 179.9° |
| C3 | C4 | C5 | H4 | 179.3° | 179.8° |
| C4 | C5 | C6 | H4 | 180.0° | 179.9° |
| C4 | C5 | C6 | C1 | 1.4° | 0.2° |
| C4 | C5 | C6 | C19 | 178.5° | 179.9° |
| C5 | C4 | C3 | H2 | 179.5° | 179.7° |
| C5 | C6 | C1 | C19 | 179.9° | 179.9° |
| C5 | C6 | C19 | C18 | 48.6° | 116.9° |
| C6 | C5 | C4 | H3 | 179.3° | 179.9° |
| C5 | C6 | C1 | H1 | 179.0° | 180.0° |
| C5 | C6 | C19 | H25 | 169.5° | 122.7° |
| C5 | C6 | C19 | H26 | 72.4° | 3.0° |
| C6 | C1 | C2 | C7 | 179.7° | 179.8° |
| C1 | C6 | C19 | C18 | 131.4° | 63.1° |
| C1 | C6 | C5 | H4 | 178.6° | 179.7° |
| C1 | C6 | C19 | H25 | 10.4° | 57.4° |
| C1 | C6 | C19 | H26 | 107.7° | 177.1° |
| C2 | C7 | C9 | C8 | 112.5° | 143.7° |
| C2 | C7 | C9 | H5 | 120.8° | 120.1° |
| C2 | C7 | C9 | H6 | 120.8° | 120.5° |
| C2 | C7 | H5 | H6 | 117.4° | 119.8° |
| C7 | C2 | C1 | H1 | 0.3° | 0.1° |
| C7 | C2 | C3 | H2 | 0.5° | 0.1° |
| C2 | C7 | C9 | H10 | 8.2° | 23.6° |
| C2 | C7 | C9 | H9 | 126.9° | 96.5° |
| C8 | C9 | C7 | H10 | 120.7° | 120.1° |
| C8 | C9 | C7 | H9 | 120.6° | 119.7° |
| C9 | C8 | C10 | H7 | 121.2° | 120.3° |
| C9 | C8 | C10 | H8 | 121.1° | 119.9° |
| C9 | C8 | C10 | C11 | 156.6° | 122.7° |
| C8 | C9 | C7 | H5 | 8.3° | 96.1° |
| C8 | C9 | C7 | H6 | 126.7° | 23.3° |
| C9 | C8 | H7 | H8 | 116.3° | 119.6° |
| C9 | C8 | C10 | H11 | 82.9° | 2.5° |
| C9 | C8 | C10 | H12 | 36.0° | 117.6° |
| C8 | C9 | H10 | H9 | 118.0° | 119.8° |
| C7 | C9 | C8 | C10 | 72.6° | 167.0° |
| C9 | C7 | H5 | H6 | 117.4° | 119.6° |
| C7 | C9 | C8 | H7 | 48.5° | 72.6° |
| C7 | C9 | C8 | H8 | 166.2° | 47.0° |
| C7 | C9 | H10 | H9 | 117.9° | 120.2° |
| C8 | C10 | C11 | H11 | 120.6° | 120.2° |
| C8 | C10 | C11 | H12 | 120.6° | 119.9° |
| C8 | C10 | C11 | C12 | 163.9° | 86.4° |
| C10 | C8 | H7 | H8 | 116.3° | 119.9° |
| C8 | C10 | H11 | H12 | 118.2° | 120.0° |
| C10 | C8 | C9 | H10 | 48.0° | 72.6° |
| C10 | C8 | C9 | H9 | 166.7° | 47.2° |
| C8 | C10 | C11 | H13 | 42.9° | 153.8° |
| C8 | C10 | C11 | H14 | 75.1° | 33.5° |
| C10 | C11 | C12 | N1 | 53.8° | 140.7° |
| C10 | C11 | C12 | H13 | 121.0° | 120.0° |
| C10 | C11 | C12 | H14 | 121.0° | 119.9° |
| C11 | C10 | C8 | H7 | 35.4° | 2.4° |
| C11 | C10 | C8 | H8 | 82.3° | 117.4° |
| C11 | C10 | H11 | H12 | 118.2° | 119.8° |
| C10 | C11 | H13 | H14 | 116.8° | 120.2° |
| C10 | C11 | C12 | H16 | 66.7° | 98.8° |
| C10 | C11 | C12 | H17 | 174.4° | 20.9° |
| N1 | C12 | C11 | H16 | 120.5° | 120.5° |
| N1 | C12 | C11 | H17 | 120.6° | 119.9° |
| C12 | N1 | C13 | H15 | 180.0° | 179.7° |
| C12 | N1 | C13 | C14 | 169.4° | 1.8° |
| C12 | N1 | C13 | O4 | 7.8° | 178.6° |
| N1 | C12 | C11 | H13 | 67.2° | 99.3° |
| N1 | C12 | C11 | H14 | 174.8° | 20.8° |
| N1 | C12 | H16 | H17 | 118.3° | 121.1° |
| C11 | C12 | N1 | C13 | 177.7° | 179.1° |
| C11 | C12 | N1 | H15 | 2.3° | 0.6° |
| C12 | C11 | C10 | H11 | 75.5° | 33.9° |
| C12 | C11 | C10 | H12 | 43.3° | 153.8° |
| C12 | C11 | H13 | H14 | 116.9° | 120.0° |
| C11 | C12 | H16 | H17 | 118.3° | 118.8° |
| N1 | C13 | C14 | O4 | 177.4° | 179.6° |
| N1 | C13 | C14 | O1 | 14.7° | 18.2° |
| N1 | C13 | C14 | C15 | 104.8° | 138.9° |
| C13 | N1 | C12 | H16 | 57.1° | 59.2° |
| C13 | N1 | C12 | H17 | 61.7° | 61.9° |
| N1 | C13 | C14 | H18 | 133.8° | 102.4° |
| C13 | C14 | O1 | C15 | 119.5° | 121.2° |
| C13 | C14 | O1 | H18 | 118.5° | 120.8° |
| C13 | C14 | C15 | H18 | 121.7° | 119.2° |
| C13 | C14 | C15 | C16 | 76.1° | 123.4° |
| C13 | C14 | C15 | N2 | 160.9° | 117.2° |
| C14 | C13 | N1 | H15 | 10.6° | 177.9° |
| C13 | C14 | C15 | H20 | 45.1° | 3.0° |
| C13 | C14 | O1 | H19 | 180.0° | 174.2° |
| O1 | C14 | C15 | H18 | 122.9° | 118.3° |
| O1 | C14 | C15 | C16 | 168.4° | 114.1° |
| O1 | C14 | C15 | N2 | 45.4° | 5.3° |
| O1 | C14 | C13 | O4 | 168.0° | 162.2° |
| O1 | C14 | C15 | H20 | 70.3° | 125.4° |
| C14 | C15 | C16 | N2 | 119.7° | 118.8° |
| C14 | C15 | C16 | H20 | 121.2° | 120.5° |
| C14 | C15 | N2 | H20 | 115.1° | 120.1° |
| C14 | C15 | N2 | C17 | 110.0° | 95.8° |
| C15 | C14 | C13 | O4 | 72.5° | 41.5° |
| C14 | C15 | C16 | C29 | 179.1° | 175.9° |
| C15 | C14 | O1 | H19 | 60.5° | 64.6° |
| C14 | C15 | C16 | H21 | 58.3° | 64.1° |
| C14 | C15 | C16 | H22 | 60.1° | 55.9° |
| C14 | C15 | N2 | H23 | 70.0° | 84.1° |
| C16 | C15 | N2 | H20 | 118.5° | 120.5° |
| C16 | C15 | N2 | C17 | 123.6° | 144.9° |
| C15 | C16 | C29 | H21 | 120.8° | 119.9° |
| C15 | C16 | C29 | H22 | 120.8° | 120.0° |
| C15 | C16 | C29 | C30 | 73.2° | 65.5° |
| C15 | C16 | C29 | C32 | 168.1° | 179.7° |
| C16 | C15 | C14 | H18 | 45.5° | 4.2° |
| C15 | C16 | H21 | H22 | 117.6° | 120.0° |
| C16 | C15 | N2 | H23 | 56.4° | 35.3° |
| C15 | C16 | C29 | H37 | 49.0° | 57.0° |
| C15 | N2 | C17 | H23 | 180.0° | 179.9° |
| C15 | N2 | C17 | O2 | 19.7° | 1.4° |
| C15 | N2 | C17 | C18 | 153.9° | 178.8° |
| N2 | C15 | C16 | C29 | 59.4° | 65.2° |
| N2 | C15 | C14 | H18 | 77.5° | 123.6° |
| N2 | C15 | C16 | H21 | 61.4° | 54.7° |
| N2 | C15 | C16 | H22 | 179.8° | 174.7° |
| N2 | C17 | O2 | C18 | 172.8° | 179.8° |
| N2 | C17 | C18 | C19 | 101.1° | 165.0° |
| N2 | C17 | C18 | N3 | 134.5° | 44.8° |
| C17 | N2 | C15 | H20 | 5.1° | 24.3° |
| N2 | C17 | C18 | H24 | 17.3° | 75.0° |
| O2 | C17 | C18 | C19 | 72.3° | 15.2° |
| O2 | C17 | C18 | N3 | 52.1° | 135.4° |
| O2 | C17 | N2 | H23 | 160.3° | 178.5° |
| O2 | C17 | C18 | H24 | 169.3° | 104.8° |
| C17 | C18 | C19 | N3 | 124.9° | 120.4° |
| C17 | C18 | C19 | H24 | 118.5° | 120.1° |
| C17 | C18 | C19 | C6 | 46.1° | 111.4° |
| C17 | C18 | N3 | H24 | 116.6° | 119.9° |
| C17 | C18 | N3 | C20 | 47.0° | 84.9° |
| C17 | C18 | N3 | H27 | 133.0° | 95.0° |
| C18 | C17 | N2 | H23 | 26.1° | 1.4° |
| C17 | C18 | C19 | H25 | 74.8° | 8.8° |
| C17 | C18 | C19 | H26 | 167.0° | 128.8° |
| C18 | C19 | C6 | H25 | 120.9° | 120.4° |
| C18 | C19 | C6 | H26 | 120.9° | 119.8° |
| C19 | C18 | N3 | H24 | 115.9° | 119.6° |
| C19 | C18 | N3 | C20 | 174.5° | 154.6° |
| C19 | C18 | N3 | H27 | 5.5° | 25.5° |
| C18 | C19 | H25 | H26 | 117.1° | 120.0° |
| C6 | C19 | C18 | N3 | 78.7° | 128.2° |
| C19 | C6 | C5 | H4 | 1.5° | 0.2° |
| C19 | C6 | C1 | H1 | 1.1° | 0.1° |
| C6 | C19 | C18 | H24 | 164.6° | 8.6° |
| C6 | C19 | H25 | H26 | 117.1° | 119.8° |
| C18 | N3 | C20 | H27 | 180.0° | 179.9° |
| C18 | N3 | C20 | C21 | 172.2° | 180.0° |
| C18 | N3 | C20 | O3 | 10.5° | 0.1° |
| N3 | C18 | C19 | H25 | 160.3° | 111.6° |
| N3 | C18 | C19 | H26 | 42.2° | 8.4° |
| N3 | C20 | C21 | O3 | 177.2° | 179.9° |
| N3 | C20 | C21 | C22 | 156.2° | 180.0° |
| N3 | C20 | C21 | H28 | 82.1° | 60.0° |
| N3 | C20 | C21 | H29 | 34.5° | 60.0° |
| C20 | N3 | C18 | H24 | 69.6° | 35.0° |
| C20 | C21 | C22 | H28 | 121.7° | 120.0° |
| C20 | C21 | C22 | H29 | 121.7° | 120.0° |
| C20 | C21 | C22 | C23 | 153.7° | 180.0° |
| C21 | C20 | N3 | H27 | 7.8° | 0.0° |
| C20 | C21 | H28 | H29 | 114.6° | 120.0° |
| C20 | C21 | C22 | H30 | 85.9° | 60.0° |
| C20 | C21 | C22 | H31 | 33.3° | 60.0° |
| O3 | C20 | C21 | C22 | 26.6° | 0.0° |
| O3 | C20 | N3 | H27 | 169.5° | 180.0° |
| O3 | C20 | C21 | H28 | 95.1° | 120.0° |
| O3 | C20 | C21 | H29 | 148.3° | 119.9° |
| C21 | C22 | C23 | H30 | 120.4° | 120.0° |
| C21 | C22 | C23 | H31 | 120.4° | 120.1° |
| C21 | C22 | C23 | C24 | 52.4° | 90.0° |
| C21 | C22 | C23 | C28 | 128.5° | 90.0° |
| C22 | C21 | H28 | H29 | 114.5° | 120.0° |
| C21 | C22 | H30 | H31 | 118.7° | 120.0° |
| C22 | C23 | C24 | C28 | 179.2° | 180.0° |
| C22 | C23 | C24 | C25 | 180.0° | 180.0° |
| C22 | C23 | C28 | C27 | 179.8° | 179.5° |
| C23 | C22 | C21 | H28 | 32.0° | 60.0° |
| C23 | C22 | C21 | H29 | 84.6° | 60.0° |
| C23 | C22 | H30 | H31 | 118.8° | 120.0° |
| C22 | C23 | C24 | H32 | 0.0° | 0.2° |
| C22 | C23 | C28 | H36 | 0.1° | 0.1° |
| C23 | C24 | C25 | H32 | 180.0° | 179.7° |
| C23 | C24 | C25 | C26 | 0.4° | 0.3° |
| C24 | C23 | C28 | C27 | 0.6° | 0.6° |
| C24 | C23 | C22 | H30 | 172.8° | 30.1° |
| C24 | C23 | C22 | H31 | 68.0° | 150.0° |
| C24 | C23 | C28 | H36 | 179.3° | 180.0° |
| C23 | C24 | C25 | H33 | 179.7° | 179.7° |
| C24 | C25 | C26 | H33 | 180.0° | 180.0° |
| C24 | C25 | C26 | C27 | 0.3° | 0.0° |
| C25 | C24 | C23 | C28 | 0.8° | 0.0° |
| C24 | C25 | C26 | H34 | 179.7° | 179.5° |
| C25 | C26 | C27 | H34 | 180.0° | 179.4° |
| C25 | C26 | C27 | C28 | 0.5° | 0.6° |
| C26 | C25 | C24 | H32 | 179.7° | 180.0° |
| C25 | C26 | C27 | H35 | 179.5° | 179.5° |
| C26 | C27 | C28 | H35 | 180.0° | 180.0° |
| C26 | C27 | C28 | C23 | 0.0° | 0.9° |
| C26 | C27 | C28 | H36 | 180.0° | 179.7° |
| C27 | C26 | C25 | H33 | 179.6° | 180.0° |
| C27 | C28 | C23 | H36 | 180.0° | 179.4° |
| C28 | C27 | C26 | H34 | 179.5° | 180.0° |
| C28 | C23 | C22 | H30 | 8.0° | 150.0° |
| C28 | C23 | C22 | H31 | 111.2° | 30.1° |
| C28 | C23 | C24 | H32 | 179.2° | 179.7° |
| C23 | C28 | C27 | H35 | 180.0° | 179.2° |
| O4 | C13 | N1 | H15 | 172.2° | 1.6° |
| O4 | C13 | C14 | H18 | 48.8° | 77.2° |
| C16 | C29 | C30 | C32 | 122.4° | 118.7° |
| C16 | C29 | C30 | H37 | 122.3° | 122.5° |
| C16 | C29 | C30 | C31 | 141.7° | 143.5° |
| C16 | C29 | C32 | N4 | 133.9° | 134.9° |
| C16 | C29 | C32 | H37 | 119.1° | 122.6° |
| C16 | C29 | C32 | O5 | 45.3° | 45.1° |
| C29 | C16 | C15 | H20 | 59.6° | 55.4° |
| C29 | C16 | H21 | H22 | 117.6° | 120.0° |
| C16 | C29 | C30 | H38 | 22.4° | 25.4° |
| C16 | C29 | C30 | H39 | 99.1° | 98.4° |
| C29 | C30 | C31 | H38 | 119.3° | 118.1° |
| C29 | C30 | C31 | H39 | 119.2° | 118.1° |
| C29 | C30 | C31 | N4 | 22.9° | 25.4° |
| C30 | C29 | C32 | N4 | 8.2° | 16.2° |
| C30 | C29 | C32 | H37 | 115.2° | 118.7° |
| C30 | C29 | C32 | O5 | 171.0° | 163.8° |
| C30 | C29 | C16 | H21 | 166.0° | 174.6° |
| C30 | C29 | C16 | H22 | 47.6° | 54.5° |
| C29 | C30 | H38 | H39 | 122.2° | 123.9° |
| C29 | C30 | C31 | H40 | 141.9° | 144.4° |
| C29 | C30 | C31 | H41 | 96.2° | 93.6° |
| C30 | C31 | N4 | H40 | 119.0° | 119.0° |
| C30 | C31 | N4 | H41 | 119.0° | 119.0° |
| C30 | C31 | N4 | C32 | 19.5° | 17.0° |
| C31 | C30 | C29 | C32 | 19.2° | 24.8° |
| C31 | C30 | C29 | H37 | 96.1° | 94.0° |
| C31 | C30 | H38 | H39 | 122.3° | 123.8° |
| C30 | C31 | H40 | H41 | 122.8° | 122.0° |
| C30 | C31 | N4 | H42 | 160.5° | 163.0° |
| C31 | N4 | C32 | H42 | 180.0° | 180.0° |
| C31 | N4 | C32 | C29 | 7.2° | 0.4° |
| C31 | N4 | C32 | O5 | 173.6° | 179.6° |
| N4 | C31 | C30 | H38 | 96.4° | 92.7° |
| N4 | C31 | C30 | H39 | 142.1° | 143.5° |
| N4 | C31 | H40 | H41 | 122.8° | 122.0° |
| N4 | C32 | C29 | O5 | 179.2° | 180.0° |
| N4 | C32 | C29 | H37 | 107.1° | 102.5° |
| C32 | N4 | C31 | H40 | 138.5° | 136.0° |
| C32 | N4 | C31 | H41 | 99.5° | 102.0° |
| C32 | C29 | C16 | H21 | 47.3° | 59.8° |
| C32 | C29 | C16 | H22 | 71.1° | 60.3° |
| C32 | C29 | C30 | H38 | 100.0° | 93.3° |
| C32 | C29 | C30 | H39 | 138.5° | 142.9° |
| C29 | C32 | N4 | H42 | 172.8° | 179.6° |
| O5 | C32 | C29 | H37 | 73.8° | 77.5° |
| O5 | C32 | N4 | H42 | 6.4° | 0.4° |
| H15 | N1 | C12 | H16 | 122.9° | 120.6° |
| H15 | N1 | C12 | H17 | 118.3° | 118.4° |
| H27 | N3 | C18 | H24 | 110.4° | 145.1° |
| H3 | C4 | C5 | H4 | 0.6° | 0.2° |
| H3 | C4 | C3 | H2 | 0.5° | 0.3° |
| H5 | C7 | C9 | H10 | 129.0° | 143.7° |
| H5 | C7 | C9 | H9 | 112.3° | 23.6° |
| H6 | C7 | C9 | H10 | 112.6° | 96.9° |
| H6 | C7 | C9 | H9 | 6.0° | 143.0° |
| H7 | C8 | C10 | H11 | 156.0° | 117.8° |
| H7 | C8 | C10 | H12 | 85.2° | 122.2° |
| H7 | C8 | C9 | H10 | 169.2° | 47.8° |
| H7 | C8 | C9 | H9 | 72.1° | 167.6° |
| H8 | C8 | C10 | H11 | 38.3° | 122.4° |
| H8 | C8 | C10 | H12 | 157.1° | 2.3° |
| H8 | C8 | C9 | H10 | 73.1° | 167.4° |
| H8 | C8 | C9 | H9 | 45.6° | 72.7° |
| H11 | C10 | C11 | H13 | 163.5° | 86.0° |
| H11 | C10 | C11 | H14 | 45.5° | 153.7° |
| H12 | C10 | C11 | H13 | 77.7° | 33.9° |
| H12 | C10 | C11 | H14 | 164.3° | 86.4° |
| H20 | C15 | C14 | H18 | 166.8° | 116.2° |
| H20 | C15 | C16 | H21 | 179.6° | 175.4° |
| H20 | C15 | C16 | H22 | 61.1° | 64.6° |
| H20 | C15 | N2 | H23 | 174.9° | 155.8° |
| H28 | C21 | C22 | H30 | 152.4° | 179.9° |
| H28 | C21 | C22 | H31 | 88.4° | 60.0° |
| H29 | C21 | C22 | H30 | 35.8° | 60.0° |
| H29 | C21 | C22 | H31 | 155.0° | 179.9° |
| H32 | C24 | C25 | H33 | 0.3° | 0.0° |
| H34 | C26 | C25 | H33 | 0.4° | 0.5° |
| H34 | C26 | C27 | H35 | 0.5° | 0.0° |
| H36 | C28 | C27 | H35 | 0.0° | 0.2° |
| H13 | C11 | C12 | H16 | 172.2° | 21.2° |
| H13 | C11 | C12 | H17 | 53.3° | 140.8° |
| H14 | C11 | C12 | H16 | 54.2° | 141.3° |
| H14 | C11 | C12 | H17 | 64.7° | 99.1° |
| H18 | C14 | O1 | H19 | 61.5° | 53.4° |
| H21 | C16 | C29 | H37 | 71.8° | 62.9° |
| H22 | C16 | C29 | H37 | 169.8° | 177.0° |
| H24 | C18 | C19 | H25 | 43.7° | 128.9° |
| H24 | C18 | C19 | H26 | 74.5° | 111.2° |
| H37 | C29 | C30 | H38 | 144.7° | 147.9° |
| H37 | C29 | C30 | H39 | 23.2° | 24.1° |
| H38 | C30 | C31 | H40 | 22.6° | 26.3° |
| H38 | C30 | C31 | H41 | 144.5° | 148.3° |
| H39 | C30 | C31 | H40 | 98.9° | 97.5° |
| H39 | C30 | C31 | H41 | 23.0° | 24.5° |
| H40 | C31 | N4 | H42 | 41.5° | 44.0° |
| H41 | C31 | N4 | H42 | 80.5° | 78.0° |
