KM3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | C18 | doub | 1.40Å | 1.42Å | Aromatic |
| C19 | C20 | sing | 1.37Å | 1.40Å | Aromatic |
| C17 | C18 | sing | 1.53Å | 1.52Å | |
| C17 | N3 | sing | 1.47Å | 1.48Å | |
| C18 | N5 | sing | 1.38Å | 1.45Å | Aromatic |
| C20 | C21 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | N3 | sing | 1.47Å | 1.50Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| N3 | C23 | sing | 1.47Å | 1.52Å | |
| N3 | FE1 | sing | 1.96Å | 2.10Å | |
| C12 | C13 | doub | 1.39Å | 1.31Å | Aromatic |
| C12 | N4 | sing | 1.37Å | 1.40Å | Aromatic |
| N5 | C22 | doub | 1.30Å | 1.39Å | Aromatic |
| N5 | FE1 | sing | 1.82Å | 2.02Å | |
| C21 | C22 | sing | 1.38Å | 1.42Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.23Å | Aromatic |
| C23 | C26 | sing | 1.53Å | 1.53Å | |
| FE1 | N4 | sing | 1.82Å | 1.97Å | |
| N4 | C16 | doub | 1.30Å | 1.32Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.25Å | Aromatic |
| C26 | C25 | sing | 1.53Å | 1.54Å | |
| C24 | C25 | sing | 1.53Å | 1.53Å | |
| C24 | N6 | sing | 1.47Å | 1.48Å | |
| O1 | C01 | doub | 1.21Å | 1.29Å | |
| C16 | C15 | sing | 1.38Å | 1.32Å | Aromatic |
| C01 | N6 | sing | 1.35Å | 1.38Å | |
| C01 | C2 | sing | 1.51Å | 1.52Å | |
| C2 | C3 | sing | 1.53Å | 1.55Å | |
| C3 | C4 | sing | 1.53Å | 1.55Å | |
| C4 | C5 | sing | 1.53Å | 1.56Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C6 | C10 | sing | 1.54Å | 1.52Å | |
| C6 | S1 | sing | 1.83Å | 1.82Å | |
| N2 | C10 | sing | 1.47Å | 1.46Å | |
| N2 | C9 | sing | 1.34Å | 1.36Å | |
| C10 | C8 | sing | 1.53Å | 1.60Å | |
| S1 | C7 | sing | 1.84Å | 1.81Å | |
| C9 | O3 | doub | 1.22Å | 1.25Å | |
| C9 | N1 | sing | 1.34Å | 1.34Å | |
| C8 | C7 | sing | 1.54Å | 1.55Å | |
| C8 | N1 | sing | 1.47Å | 1.47Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N2 | H2 | sing | 0.97Å | 1.00Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C4 | H10 | sing | 1.09Å | 1.10Å | |
| C4 | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H12 | sing | 1.09Å | 1.10Å | |
| C3 | H13 | sing | 1.09Å | 1.10Å | |
| C2 | H14 | sing | 1.09Å | 1.10Å | |
| C2 | H15 | sing | 1.09Å | 1.10Å | |
| C25 | H16 | sing | 1.09Å | 1.10Å | |
| C25 | H17 | sing | 1.09Å | 1.10Å | |
| N6 | H18 | sing | 0.97Å | 1.00Å | |
| C26 | H19 | sing | 1.09Å | 1.10Å | |
| C26 | H20 | sing | 1.09Å | 1.10Å | |
| C23 | H21 | sing | 1.09Å | 1.10Å | |
| C23 | H22 | sing | 1.09Å | 1.10Å | |
| C24 | H23 | sing | 1.09Å | 1.10Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C11 | H25 | sing | 1.09Å | 1.10Å | |
| C11 | H26 | sing | 1.09Å | 1.10Å | |
| C17 | H27 | sing | 1.09Å | 1.10Å | |
| C17 | H28 | sing | 1.09Å | 1.10Å | |
| C16 | H29 | sing | 1.08Å | 1.08Å | |
| C15 | H30 | sing | 1.08Å | 1.08Å | |
| C14 | H31 | sing | 1.08Å | 1.08Å | |
| C13 | H32 | sing | 1.08Å | 1.08Å | |
| C22 | H33 | sing | 1.08Å | 1.08Å | |
| C21 | H34 | sing | 1.08Å | 1.08Å | |
| C20 | H35 | sing | 1.08Å | 1.08Å | |
| C19 | H36 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | C19 | C20 | 120.6° | 122.3° |
| C19 | C18 | C17 | 130.4° | 123.9° |
| C19 | C18 | N5 | 121.9° | 115.3° |
| C18 | C19 | H36 | 119.7° | 118.8° |
| C19 | C20 | C21 | 118.6° | 119.1° |
| C19 | C20 | H35 | 120.7° | 120.4° |
| C20 | C19 | H36 | 119.7° | 118.9° |
| C18 | C17 | N3 | 107.9° | 119.4° |
| C17 | C18 | N5 | 107.6° | 120.7° |
| C18 | C17 | H27 | 109.8° | 107.5° |
| C18 | C17 | H28 | 109.9° | 107.5° |
| C17 | N3 | C11 | 106.7° | 125.3° |
| C17 | N3 | C23 | 101.9° | 114.3° |
| C17 | N3 | FE1 | 113.0° | 88.8° |
| N3 | C17 | H27 | 109.9° | 107.4° |
| N3 | C17 | H28 | 109.8° | 107.5° |
| C18 | N5 | C22 | 115.0° | 123.3° |
| C18 | N5 | FE1 | 122.3° | 96.9° |
| C20 | C21 | C22 | 119.9° | 117.4° |
| C20 | C21 | H34 | 120.0° | 121.3° |
| C21 | C20 | H35 | 120.7° | 120.4° |
| N3 | C11 | C12 | 109.3° | 119.5° |
| C11 | N3 | C23 | 109.7° | 114.4° |
| C11 | N3 | FE1 | 111.9° | 88.8° |
| N3 | C11 | H25 | 109.5° | 107.4° |
| N3 | C11 | H26 | 109.5° | 107.4° |
| C11 | C12 | C13 | 126.7° | 123.5° |
| C11 | C12 | N4 | 109.7° | 120.7° |
| C12 | C11 | H25 | 109.5° | 107.5° |
| C12 | C11 | H26 | 109.5° | 107.5° |
| C23 | N3 | FE1 | 113.0° | 118.7° |
| N3 | C23 | C26 | 118.5° | 109.5° |
| N3 | C23 | H21 | 107.2° | 109.5° |
| N3 | C23 | H22 | 107.2° | 109.4° |
| N3 | FE1 | N5 | 74.7° | 104.9° |
| N3 | FE1 | N4 | 77.0° | 104.9° |
| C13 | C12 | N4 | 123.6° | 115.8° |
| C12 | C13 | C14 | 119.3° | 122.1° |
| C12 | C13 | H32 | 120.4° | 119.1° |
| C12 | N4 | FE1 | 123.1° | 97.1° |
| C12 | N4 | C16 | 111.0° | 123.1° |
| C22 | N5 | FE1 | 122.6° | 139.8° |
| N5 | C22 | C21 | 124.0° | 122.5° |
| N5 | C22 | H33 | 118.0° | 118.8° |
| N5 | FE1 | N4 | 151.6° | 149.9° |
| C21 | C22 | H33 | 118.0° | 118.8° |
| C22 | C21 | H34 | 120.0° | 121.3° |
| C13 | C14 | C15 | 121.7° | 119.1° |
| C13 | C14 | H31 | 119.1° | 120.5° |
| C14 | C13 | H32 | 120.4° | 118.8° |
| C23 | C26 | C25 | 110.4° | 109.5° |
| C23 | C26 | H19 | 109.2° | 109.5° |
| C23 | C26 | H20 | 109.2° | 109.5° |
| C26 | C23 | H21 | 107.2° | 109.5° |
| C26 | C23 | H22 | 107.2° | 109.5° |
| FE1 | N4 | C16 | 125.9° | 139.8° |
| N4 | C16 | C15 | 122.3° | 122.5° |
| N4 | C16 | H29 | 118.9° | 118.7° |
| C14 | C15 | C16 | 122.2° | 117.5° |
| C14 | C15 | H30 | 118.9° | 121.2° |
| C15 | C14 | H31 | 119.2° | 120.4° |
| C26 | C25 | C24 | 108.1° | 109.5° |
| C26 | C25 | H16 | 109.8° | 109.4° |
| C26 | C25 | H17 | 109.8° | 109.5° |
| C25 | C26 | H19 | 109.2° | 109.4° |
| C25 | C26 | H20 | 109.3° | 109.4° |
| C25 | C24 | N6 | 111.2° | 109.4° |
| C24 | C25 | H16 | 109.8° | 109.5° |
| C24 | C25 | H17 | 109.8° | 109.5° |
| C25 | C24 | H23 | 109.0° | 109.5° |
| C25 | C24 | H24 | 109.0° | 109.5° |
| C24 | N6 | C01 | 119.9° | 120.0° |
| C24 | N6 | H18 | 120.0° | 120.0° |
| N6 | C24 | H23 | 109.0° | 109.4° |
| N6 | C24 | H24 | 109.0° | 109.5° |
| O1 | C01 | N6 | 120.6° | 120.0° |
| O1 | C01 | C2 | 123.7° | 120.0° |
| C15 | C16 | H29 | 118.9° | 118.8° |
| C16 | C15 | H30 | 118.9° | 121.3° |
| N6 | C01 | C2 | 115.7° | 120.0° |
| C01 | N6 | H18 | 120.0° | 120.0° |
| C01 | C2 | C3 | 112.1° | 109.5° |
| C01 | C2 | H14 | 108.8° | 109.5° |
| C01 | C2 | H15 | 108.8° | 109.5° |
| C2 | C3 | C4 | 110.2° | 109.4° |
| C2 | C3 | H12 | 109.3° | 109.4° |
| C2 | C3 | H13 | 109.3° | 109.5° |
| C3 | C2 | H14 | 108.8° | 109.4° |
| C3 | C2 | H15 | 108.8° | 109.5° |
| C3 | C4 | C5 | 110.9° | 109.4° |
| C3 | C4 | H10 | 109.1° | 109.5° |
| C3 | C4 | H11 | 109.1° | 109.5° |
| C4 | C3 | H12 | 109.3° | 109.5° |
| C4 | C3 | H13 | 109.3° | 109.5° |
| C4 | C5 | C6 | 115.0° | 109.5° |
| C4 | C5 | H8 | 108.1° | 109.4° |
| C4 | C5 | H9 | 108.1° | 109.5° |
| C5 | C4 | H10 | 109.1° | 109.4° |
| C5 | C4 | H11 | 109.1° | 109.5° |
| C5 | C6 | C10 | 115.9° | 110.8° |
| C5 | C6 | S1 | 111.4° | 110.7° |
| C5 | C6 | H7 | 108.7° | 110.8° |
| C6 | C5 | H8 | 108.1° | 109.4° |
| C6 | C5 | H9 | 108.1° | 109.5° |
| C10 | C6 | S1 | 105.8° | 102.9° |
| C6 | C10 | N2 | 113.5° | 109.2° |
| C6 | C10 | C8 | 108.1° | 112.3° |
| C6 | C10 | H3 | 110.3° | 110.6° |
| C10 | C6 | H7 | 108.8° | 110.7° |
| C6 | S1 | C7 | 86.6° | 94.8° |
| S1 | C6 | H7 | 105.6° | 110.7° |
| C10 | N2 | C9 | 110.3° | 109.1° |
| N2 | C10 | C8 | 104.2° | 104.0° |
| C10 | N2 | H2 | 124.9° | 125.5° |
| N2 | C10 | H3 | 111.2° | 110.3° |
| N2 | C9 | O3 | 123.7° | 123.1° |
| N2 | C9 | N1 | 112.1° | 113.9° |
| C9 | N2 | H2 | 124.9° | 125.4° |
| C10 | C8 | C7 | 105.6° | 112.4° |
| C10 | C8 | N1 | 100.9° | 104.0° |
| C8 | C10 | H3 | 109.2° | 110.3° |
| C10 | C8 | H4 | 111.7° | 110.3° |
| S1 | C7 | C8 | 107.8° | 102.7° |
| S1 | C7 | H5 | 109.9° | 110.7° |
| S1 | C7 | H6 | 109.9° | 111.0° |
| O3 | C9 | N1 | 124.2° | 123.1° |
| C9 | N1 | C8 | 112.6° | 109.0° |
| C9 | N1 | H1 | 123.7° | 125.5° |
| C7 | C8 | N1 | 111.4° | 109.2° |
| C7 | C8 | H4 | 112.6° | 110.2° |
| C8 | C7 | H5 | 109.9° | 110.8° |
| C8 | C7 | H6 | 109.9° | 110.8° |
| C8 | N1 | H1 | 123.7° | 125.5° |
| N1 | C8 | H4 | 113.8° | 110.6° |
| H5 | C7 | H6 | 109.5° | 110.6° |
| H8 | C5 | H9 | 109.4° | 109.5° |
| H10 | C4 | H11 | 109.5° | 109.5° |
| H12 | C3 | H13 | 109.5° | 109.5° |
| H14 | C2 | H15 | 109.5° | 109.5° |
| H16 | C25 | H17 | 109.5° | 109.4° |
| H19 | C26 | H20 | 109.4° | 109.5° |
| H21 | C23 | H22 | 109.5° | 109.5° |
| H23 | C24 | H24 | 109.5° | 109.5° |
| H25 | C11 | H26 | 109.5° | 107.0° |
| H27 | C17 | H28 | 109.5° | 107.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | C19 | C20 | H36 | 180.0° | 180.0° |
| C19 | C18 | C17 | N5 | 178.9° | 180.0° |
| C19 | C18 | C17 | N3 | 152.8° | 154.4° |
| C18 | C19 | C20 | C21 | 1.6° | 0.1° |
| C19 | C18 | N5 | C22 | 1.8° | 0.7° |
| C19 | C18 | N5 | FE1 | 178.9° | 179.1° |
| C19 | C18 | C17 | H27 | 33.0° | 83.1° |
| C19 | C18 | C17 | H28 | 87.5° | 31.8° |
| C18 | C19 | C20 | H35 | 178.4° | 180.0° |
| C20 | C19 | C18 | C17 | 179.0° | 179.4° |
| C20 | C19 | C18 | N5 | 2.3° | 0.5° |
| C19 | C20 | C21 | H35 | 180.0° | 179.9° |
| C19 | C20 | C21 | C22 | 0.6° | 0.3° |
| C19 | C20 | C21 | H34 | 179.4° | 179.8° |
| C18 | C17 | N3 | H27 | 119.8° | 122.5° |
| C18 | C17 | N3 | H28 | 119.8° | 122.6° |
| C18 | C17 | N3 | C11 | 165.2° | 117.2° |
| C18 | C17 | N3 | C23 | 79.7° | 91.8° |
| C18 | C17 | N3 | FE1 | 41.9° | 29.5° |
| C17 | C18 | N5 | C22 | 179.2° | 179.3° |
| C17 | C18 | N5 | FE1 | 0.1° | 0.9° |
| C18 | C17 | H27 | H28 | 120.7° | 115.2° |
| C17 | C18 | C19 | H36 | 1.1° | 0.5° |
| N3 | C17 | C18 | N5 | 26.1° | 25.6° |
| C17 | N3 | C11 | C23 | 109.7° | 151.0° |
| C17 | N3 | C11 | FE1 | 124.0° | 87.7° |
| C17 | N3 | C11 | C12 | 155.9° | 117.0° |
| C17 | N3 | C23 | FE1 | 121.5° | 102.9° |
| C17 | N3 | FE1 | N5 | 32.5° | 25.9° |
| C17 | N3 | C23 | C26 | 157.0° | 77.1° |
| C17 | N3 | FE1 | N4 | 146.1° | 150.7° |
| C17 | N3 | C23 | H21 | 81.6° | 42.9° |
| C17 | N3 | C23 | H22 | 35.8° | 162.9° |
| C17 | N3 | C11 | H25 | 84.2° | 120.4° |
| C17 | N3 | C11 | H26 | 35.9° | 5.6° |
| N3 | C17 | H27 | H28 | 120.7° | 115.2° |
| C18 | N5 | FE1 | N3 | 17.8° | 15.6° |
| C18 | N5 | C22 | FE1 | 179.3° | 179.7° |
| C18 | N5 | C22 | C21 | 0.8° | 0.4° |
| C18 | N5 | FE1 | N4 | 14.8° | 157.7° |
| N5 | C18 | C17 | H27 | 145.9° | 96.9° |
| N5 | C18 | C17 | H28 | 93.6° | 148.2° |
| C18 | N5 | C22 | H33 | 179.2° | 179.5° |
| N5 | C18 | C19 | H36 | 177.7° | 179.5° |
| C20 | C21 | C22 | N5 | 0.2° | 0.1° |
| C20 | C21 | C22 | H34 | 180.0° | 180.0° |
| C20 | C21 | C22 | H33 | 179.7° | 180.0° |
| C21 | C20 | C19 | H36 | 178.4° | 180.0° |
| N3 | C11 | C12 | H25 | 119.9° | 122.6° |
| N3 | C11 | C12 | H26 | 120.0° | 122.5° |
| C11 | N3 | C23 | FE1 | 125.6° | 102.9° |
| N3 | C11 | C12 | C13 | 158.4° | 156.5° |
| N3 | C11 | C12 | N4 | 19.8° | 25.9° |
| C11 | N3 | FE1 | N5 | 152.9° | 151.2° |
| C11 | N3 | C23 | C26 | 44.2° | 77.1° |
| C11 | N3 | FE1 | N4 | 25.7° | 25.4° |
| C11 | N3 | C23 | H21 | 165.5° | 162.9° |
| C11 | N3 | C23 | H22 | 77.1° | 42.9° |
| N3 | C11 | H25 | H26 | 120.1° | 115.1° |
| C11 | N3 | C17 | H27 | 75.0° | 5.3° |
| C11 | N3 | C17 | H28 | 45.4° | 120.2° |
| C12 | C11 | N3 | C23 | 94.4° | 92.0° |
| C12 | C11 | N3 | FE1 | 31.9° | 29.3° |
| C11 | C12 | C13 | N4 | 177.9° | 177.7° |
| C11 | C12 | C13 | C14 | 179.2° | 179.3° |
| C11 | C12 | N4 | FE1 | 1.9° | 1.5° |
| C11 | C12 | N4 | C16 | 178.0° | 179.1° |
| C12 | C11 | H25 | H26 | 120.1° | 115.2° |
| C11 | C12 | C13 | H32 | 0.8° | 1.7° |
| C23 | N3 | FE1 | N5 | 82.6° | 91.4° |
| N3 | C23 | C26 | H21 | 121.3° | 120.0° |
| N3 | C23 | C26 | H22 | 121.3° | 119.9° |
| C23 | N3 | FE1 | N4 | 98.8° | 92.0° |
| N3 | C23 | C26 | C25 | 170.8° | 180.0° |
| N3 | C23 | C26 | H19 | 69.1° | 60.0° |
| N3 | C23 | C26 | H20 | 50.6° | 60.1° |
| N3 | C23 | H21 | H22 | 115.9° | 120.0° |
| C23 | N3 | C11 | H25 | 25.6° | 30.6° |
| C23 | N3 | C11 | H26 | 145.6° | 145.4° |
| C23 | N3 | C17 | H27 | 40.0° | 145.7° |
| C23 | N3 | C17 | H28 | 160.5° | 30.8° |
| N3 | FE1 | N4 | C12 | 15.8° | 15.0° |
| N3 | FE1 | N5 | C22 | 163.0° | 164.1° |
| N3 | FE1 | N5 | N4 | 3.0° | 173.3° |
| FE1 | N3 | C23 | C26 | 81.4° | 180.0° |
| N3 | FE1 | N4 | C16 | 164.1° | 164.1° |
| FE1 | N3 | C23 | H21 | 39.9° | 60.0° |
| FE1 | N3 | C23 | H22 | 157.3° | 60.0° |
| FE1 | N3 | C11 | H25 | 151.8° | 151.9° |
| FE1 | N3 | C11 | H26 | 88.1° | 93.3° |
| FE1 | N3 | C17 | H27 | 161.6° | 93.1° |
| FE1 | N3 | C17 | H28 | 77.9° | 152.1° |
| C12 | C13 | C14 | H32 | 180.0° | 179.0° |
| C13 | C12 | N4 | FE1 | 179.9° | 179.3° |
| C13 | C12 | N4 | C16 | 0.2° | 1.4° |
| C12 | C13 | C14 | C15 | 1.4° | 1.1° |
| C13 | C12 | C11 | H25 | 38.4° | 33.9° |
| C13 | C12 | C11 | H26 | 81.6° | 81.0° |
| C12 | C13 | C14 | H31 | 178.6° | 179.0° |
| C12 | N4 | FE1 | N5 | 12.8° | 158.3° |
| N4 | C12 | C13 | C14 | 1.3° | 1.6° |
| C12 | N4 | FE1 | C16 | 179.9° | 179.1° |
| C12 | N4 | C16 | C15 | 1.6° | 0.6° |
| N4 | C12 | C11 | H25 | 139.7° | 148.5° |
| N4 | C12 | C11 | H26 | 100.2° | 96.6° |
| C12 | N4 | C16 | H29 | 178.4° | 179.4° |
| N4 | C12 | C13 | H32 | 178.7° | 179.4° |
| N5 | C22 | C21 | H33 | 180.0° | 179.9° |
| C22 | N5 | FE1 | N4 | 166.0° | 22.6° |
| N5 | C22 | C21 | H34 | 179.8° | 179.9° |
| FE1 | N5 | C22 | C21 | 179.9° | 179.3° |
| N5 | FE1 | N4 | C16 | 167.0° | 22.5° |
| FE1 | N5 | C22 | H33 | 0.1° | 0.8° |
| C22 | C21 | C20 | H35 | 179.4° | 179.7° |
| C13 | C14 | C15 | H31 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.0° | 0.2° |
| C13 | C14 | C15 | H30 | 180.0° | 179.8° |
| C23 | C26 | C25 | H19 | 120.1° | 120.0° |
| C23 | C26 | C25 | H20 | 120.2° | 120.0° |
| C23 | C26 | C25 | C24 | 97.5° | NaN° |
| C23 | C26 | C25 | H16 | 142.7° | 60.0° |
| C23 | C26 | C25 | H17 | 22.3° | 60.0° |
| C23 | C26 | H19 | H20 | 119.6° | 120.1° |
| C26 | C23 | H21 | H22 | 115.9° | 120.0° |
| FE1 | N4 | C16 | C15 | 178.5° | 179.6° |
| FE1 | N4 | C16 | H29 | 1.5° | 0.5° |
| N4 | C16 | C15 | C14 | 1.6° | 0.0° |
| N4 | C16 | C15 | H29 | 180.0° | 180.0° |
| N4 | C16 | C15 | H30 | 178.4° | 180.0° |
| C14 | C15 | C16 | H30 | 180.0° | 180.0° |
| C14 | C15 | C16 | H29 | 178.4° | 180.0° |
| C15 | C14 | C13 | H32 | 178.6° | 179.9° |
| C26 | C25 | C24 | H16 | 119.8° | 120.0° |
| C26 | C25 | C24 | H17 | 119.8° | 120.0° |
| C26 | C25 | C24 | N6 | 170.1° | 180.0° |
| C26 | C25 | H16 | H17 | 120.6° | 120.0° |
| C25 | C26 | H19 | H20 | 119.6° | 119.9° |
| C25 | C26 | C23 | H21 | 49.5° | 60.0° |
| C25 | C26 | C23 | H22 | 68.0° | 60.0° |
| C26 | C25 | C24 | H23 | 69.6° | 60.0° |
| C26 | C25 | C24 | H24 | 49.9° | 60.0° |
| C25 | C24 | N6 | H23 | 120.3° | 120.0° |
| C25 | C24 | N6 | H24 | 120.2° | 120.0° |
| C25 | C24 | N6 | C01 | 95.7° | 180.0° |
| C24 | C25 | H16 | H17 | 120.6° | 120.0° |
| C25 | C24 | N6 | H18 | 84.3° | 0.1° |
| C24 | C25 | C26 | H19 | 22.7° | 60.0° |
| C24 | C25 | C26 | H20 | 142.4° | 60.0° |
| C25 | C24 | H23 | H24 | 119.2° | 120.1° |
| C24 | N6 | C01 | O1 | 19.0° | 0.0° |
| C24 | N6 | C01 | H18 | 180.0° | 179.9° |
| C24 | N6 | C01 | C2 | 164.4° | 179.9° |
| N6 | C24 | C25 | H16 | 50.3° | 60.0° |
| N6 | C24 | C25 | H17 | 70.1° | 60.0° |
| N6 | C24 | H23 | H24 | 119.2° | 120.0° |
| O1 | C01 | N6 | C2 | 176.6° | 179.9° |
| O1 | C01 | C2 | C3 | 34.2° | 0.1° |
| O1 | C01 | C2 | H14 | 86.2° | 120.0° |
| O1 | C01 | C2 | H15 | 154.6° | 120.0° |
| O1 | C01 | N6 | H18 | 161.0° | 179.9° |
| C16 | C15 | C14 | H31 | 180.0° | 179.8° |
| N6 | C01 | C2 | C3 | 142.3° | 180.0° |
| N6 | C01 | C2 | H14 | 97.3° | 60.0° |
| N6 | C01 | C2 | H15 | 21.9° | 60.0° |
| C01 | N6 | C24 | H23 | 24.6° | 60.0° |
| C01 | N6 | C24 | H24 | 144.0° | 60.0° |
| C01 | C2 | C3 | H14 | 120.4° | 120.0° |
| C01 | C2 | C3 | H15 | 120.4° | 120.0° |
| C01 | C2 | C3 | C4 | 69.5° | 180.0° |
| C01 | C2 | C3 | H12 | 50.6° | 60.0° |
| C01 | C2 | C3 | H13 | 170.4° | 60.0° |
| C01 | C2 | H14 | H15 | 118.8° | 120.0° |
| C2 | C01 | N6 | H18 | 15.6° | 0.0° |
| C2 | C3 | C4 | H12 | 120.1° | 119.9° |
| C2 | C3 | C4 | H13 | 120.1° | 120.1° |
| C2 | C3 | C4 | C5 | 178.1° | 180.0° |
| C2 | C3 | C4 | H10 | 57.9° | 60.1° |
| C2 | C3 | C4 | H11 | 61.7° | 59.9° |
| C2 | C3 | H12 | H13 | 119.7° | 120.0° |
| C3 | C2 | H14 | H15 | 118.8° | 120.0° |
| C3 | C4 | C5 | H10 | 120.2° | 120.0° |
| C3 | C4 | C5 | H11 | 120.2° | 120.0° |
| C3 | C4 | C5 | C6 | 177.9° | 180.0° |
| C3 | C4 | C5 | H8 | 61.3° | 60.0° |
| C3 | C4 | C5 | H9 | 57.1° | 60.0° |
| C3 | C4 | H10 | H11 | 119.4° | 120.0° |
| C4 | C3 | H12 | H13 | 119.6° | 120.0° |
| C4 | C3 | C2 | H14 | 170.1° | 60.0° |
| C4 | C3 | C2 | H15 | 50.9° | 60.0° |
| C4 | C5 | C6 | H8 | 120.8° | 120.0° |
| C4 | C5 | C6 | H9 | 120.8° | 120.1° |
| C4 | C5 | C6 | C10 | 163.2° | 175.0° |
| C4 | C5 | C6 | S1 | 75.7° | 71.5° |
| C4 | C5 | C6 | H7 | 40.3° | 51.7° |
| C4 | C5 | H8 | H9 | 117.5° | 120.0° |
| C5 | C4 | H10 | H11 | 119.3° | 120.0° |
| C5 | C4 | C3 | H12 | 61.8° | 60.1° |
| C5 | C4 | C3 | H13 | 58.0° | 59.9° |
| C5 | C6 | C10 | S1 | 124.0° | 118.3° |
| C5 | C6 | C10 | H7 | 122.9° | 123.3° |
| C5 | C6 | S1 | H7 | 117.9° | 123.2° |
| C5 | C6 | C10 | N2 | 44.6° | 28.1° |
| C5 | C6 | C10 | C8 | 159.6° | 142.9° |
| C5 | C6 | S1 | C7 | 173.0° | 153.0° |
| C5 | C6 | C10 | H3 | 81.0° | 93.4° |
| C6 | C5 | H8 | H9 | 117.5° | 120.0° |
| C6 | C5 | C4 | H10 | 57.7° | 60.0° |
| C6 | C5 | C4 | H11 | 61.9° | 60.0° |
| C10 | C6 | S1 | H7 | 115.3° | 118.4° |
| C6 | C10 | N2 | C8 | 117.4° | 120.0° |
| C6 | C10 | N2 | H3 | 125.1° | 121.7° |
| C6 | C10 | N2 | C9 | 116.0° | 120.2° |
| C6 | C10 | C8 | H3 | 120.1° | 123.9° |
| C10 | C6 | S1 | C7 | 46.2° | 34.7° |
| C6 | C10 | C8 | C7 | 3.8° | 0.1° |
| C6 | C10 | C8 | N1 | 119.9° | 117.9° |
| C6 | C10 | N2 | H2 | 64.0° | 60.0° |
| C6 | C10 | C8 | H4 | 118.9° | 123.5° |
| C10 | C6 | C5 | H8 | 42.4° | 65.0° |
| C10 | C6 | C5 | H9 | 75.9° | 54.9° |
| S1 | C6 | C10 | N2 | 79.4° | 90.2° |
| S1 | C6 | C10 | C8 | 35.6° | 24.6° |
| C6 | S1 | C7 | C8 | 44.5° | 34.6° |
| S1 | C6 | C10 | H3 | 155.0° | 148.3° |
| C6 | S1 | C7 | H5 | 164.3° | 83.7° |
| C6 | S1 | C7 | H6 | 75.2° | 153.1° |
| S1 | C6 | C5 | H8 | 163.5° | 48.5° |
| S1 | C6 | C5 | H9 | 45.1° | 168.4° |
| C10 | N2 | C9 | H2 | 180.0° | 179.8° |
| N2 | C10 | C8 | H3 | 118.9° | 118.2° |
| C10 | N2 | C9 | O3 | 178.4° | 180.0° |
| C10 | N2 | C9 | N1 | 1.1° | 0.3° |
| N2 | C10 | C8 | C7 | 117.2° | 118.0° |
| N2 | C10 | C8 | N1 | 1.1° | 0.0° |
| N2 | C10 | C8 | H4 | 120.1° | 118.6° |
| N2 | C10 | C6 | H7 | 167.5° | 151.5° |
| C9 | N2 | C10 | C8 | 1.3° | 0.2° |
| N2 | C9 | O3 | N1 | 177.0° | 179.7° |
| N2 | C9 | N1 | C8 | 0.3° | 0.3° |
| N2 | C9 | N1 | H1 | 179.7° | 179.7° |
| C9 | N2 | C10 | H3 | 118.9° | 118.1° |
| C10 | C8 | C7 | S1 | 30.0° | 24.6° |
| C10 | C8 | N1 | C9 | 0.6° | 0.2° |
| C10 | C8 | C7 | N1 | 108.6° | 114.9° |
| C10 | C8 | C7 | H4 | 122.1° | 123.4° |
| C10 | C8 | N1 | H4 | 119.7° | 118.4° |
| C10 | C8 | N1 | H1 | 179.4° | 179.8° |
| C8 | C10 | N2 | H2 | 178.6° | 180.0° |
| C10 | C8 | C7 | H5 | 149.7° | 93.7° |
| C10 | C8 | C7 | H6 | 89.8° | 143.2° |
| C8 | C10 | C6 | H7 | 77.5° | 93.8° |
| S1 | C7 | C8 | H5 | 119.7° | 118.3° |
| S1 | C7 | C8 | H6 | 119.8° | 118.6° |
| S1 | C7 | C8 | N1 | 78.7° | 90.3° |
| S1 | C7 | C8 | H4 | 152.1° | 148.0° |
| S1 | C7 | H5 | H6 | 120.8° | 123.5° |
| C7 | S1 | C6 | H7 | 69.1° | 83.7° |
| O3 | C9 | N1 | C8 | 177.5° | 180.0° |
| O3 | C9 | N1 | H1 | 2.4° | 0.0° |
| O3 | C9 | N2 | H2 | 1.6° | 0.2° |
| C9 | N1 | C8 | C7 | 112.2° | 120.3° |
| C9 | N1 | C8 | H1 | 180.0° | 180.0° |
| N1 | C9 | N2 | H2 | 178.9° | 179.9° |
| C9 | N1 | C8 | H4 | 119.2° | 118.2° |
| C7 | C8 | N1 | H4 | 128.6° | 121.5° |
| C7 | C8 | N1 | H1 | 67.8° | 59.7° |
| C7 | C8 | C10 | H3 | 123.9° | 123.8° |
| C8 | C7 | H5 | H6 | 120.7° | 123.2° |
| N1 | C8 | C10 | H3 | 120.1° | 118.2° |
| N1 | C8 | C7 | H5 | 41.1° | 151.4° |
| N1 | C8 | C7 | H6 | 161.6° | 28.2° |
| H1 | N1 | C8 | H4 | 60.8° | 61.8° |
| H2 | N2 | C10 | H3 | 61.1° | 61.7° |
| H3 | C10 | C8 | H4 | 1.2° | 0.4° |
| H3 | C10 | C6 | H7 | 41.9° | 29.9° |
| H4 | C8 | C7 | H5 | 88.2° | 29.7° |
| H4 | C8 | C7 | H6 | 32.3° | 93.4° |
| H7 | C6 | C5 | H8 | 80.5° | 171.7° |
| H7 | C6 | C5 | H9 | 161.1° | 68.4° |
| H8 | C5 | C4 | H10 | 178.5° | 180.0° |
| H8 | C5 | C4 | H11 | 58.9° | 60.0° |
| H9 | C5 | C4 | H10 | 63.1° | 60.0° |
| H9 | C5 | C4 | H11 | 177.3° | 180.0° |
| H10 | C4 | C3 | H12 | 178.0° | 180.0° |
| H10 | C4 | C3 | H13 | 62.2° | 60.0° |
| H11 | C4 | C3 | H12 | 58.4° | 60.0° |
| H11 | C4 | C3 | H13 | 178.2° | NaN° |
| H12 | C3 | C2 | H14 | 69.8° | 180.0° |
| H12 | C3 | C2 | H15 | 171.0° | 60.0° |
| H13 | C3 | C2 | H14 | 50.0° | 60.0° |
| H13 | C3 | C2 | H15 | 69.2° | NaN° |
| H16 | C25 | C26 | H19 | 97.1° | 60.1° |
| H16 | C25 | C26 | H20 | 22.6° | 180.0° |
| H16 | C25 | C24 | H23 | 170.6° | 180.0° |
| H16 | C25 | C24 | H24 | 69.9° | 60.0° |
| H17 | C25 | C26 | H19 | 142.4° | 180.0° |
| H17 | C25 | C26 | H20 | 97.9° | 60.0° |
| H17 | C25 | C24 | H23 | 50.2° | 60.0° |
| H17 | C25 | C24 | H24 | 169.7° | 180.0° |
| H18 | N6 | C24 | H23 | 155.4° | 120.0° |
| H18 | N6 | C24 | H24 | 35.9° | 120.0° |
| H19 | C26 | C23 | H21 | 169.6° | 180.0° |
| H19 | C26 | C23 | H22 | 52.2° | 59.9° |
| H20 | C26 | C23 | H21 | 70.7° | 60.0° |
| H20 | C26 | C23 | H22 | 171.9° | 180.0° |
| H29 | C16 | C15 | H30 | 1.6° | 0.0° |
| H30 | C15 | C14 | H31 | 0.0° | 0.2° |
| H31 | C14 | C13 | H32 | 1.4° | 0.0° |
| H33 | C22 | C21 | H34 | 0.3° | 0.0° |
| H34 | C21 | C20 | H35 | 0.6° | 0.3° |
| H35 | C20 | C19 | H36 | 1.6° | 0.0° |
