FXI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | S1 | doub | 1.42Å | 1.43Å | |
| C25 | C23 | doub | 1.38Å | 1.42Å | Aromatic |
| C25 | C22 | sing | 1.38Å | 1.43Å | Aromatic |
| O3 | S1 | doub | 1.42Å | 1.44Å | |
| S1 | C22 | sing | 1.76Å | 1.80Å | |
| S1 | C29 | sing | 1.81Å | 1.78Å | |
| C23 | C24 | sing | 1.38Å | 1.41Å | Aromatic |
| C22 | C21 | doub | 1.39Å | 1.44Å | Aromatic |
| C24 | C20 | doub | 1.38Å | 1.41Å | Aromatic |
| C21 | C20 | sing | 1.39Å | 1.41Å | Aromatic |
| C21 | C18 | sing | 1.48Å | 1.49Å | Aromatic |
| C19 | C18 | doub | 1.39Å | 1.41Å | Aromatic |
| C19 | C14 | sing | 1.38Å | 1.41Å | Aromatic |
| C18 | C17 | sing | 1.39Å | 1.42Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.42Å | Aromatic |
| O1 | C1 | doub | 1.21Å | 1.23Å | |
| C17 | C16 | doub | 1.38Å | 1.41Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.41Å | Aromatic |
| C15 | N1 | sing | 1.40Å | 1.36Å | |
| C16 | F1 | sing | 1.35Å | 1.34Å | |
| C1 | N1 | sing | 1.35Å | 1.34Å | |
| C1 | C10 | sing | 1.51Å | 1.53Å | |
| C27 | C9 | sing | 1.53Å | 1.46Å | |
| C27 | C10 | sing | 1.53Å | 1.52Å | |
| C9 | C10 | sing | 1.53Å | 1.51Å | |
| C10 | N2 | sing | 1.47Å | 1.50Å | |
| O2 | C12 | doub | 1.22Å | 1.24Å | |
| N2 | C12 | sing | 1.35Å | 1.44Å | |
| N2 | C11 | sing | 1.46Å | 1.50Å | |
| C12 | N3 | sing | 1.35Å | 1.38Å | |
| C11 | C8 | sing | 1.53Å | 1.55Å | |
| C3 | C4 | doub | 1.38Å | 1.41Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.44Å | Aromatic |
| N3 | C2 | sing | 1.40Å | 1.40Å | |
| C4 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | C26 | sing | 1.53Å | 1.53Å | |
| C2 | C7 | doub | 1.39Å | 1.42Å | Aromatic |
| C13 | C26 | sing | 1.53Å | 1.54Å | |
| C5 | CL1 | sing | 1.74Å | 1.74Å | |
| C5 | C6 | doub | 1.38Å | 1.42Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.42Å | Aromatic |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H81 | sing | 1.09Å | 1.10Å | |
| C8 | H82 | sing | 1.09Å | 1.10Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C13 | H133 | sing | 1.09Å | 1.10Å | |
| C26 | H261 | sing | 1.09Å | 1.10Å | |
| C26 | H262 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C27 | H271 | sing | 1.09Å | 1.10Å | |
| C27 | H272 | sing | 1.09Å | 1.10Å | |
| C29 | H291 | sing | 1.09Å | 1.10Å | |
| C29 | H292 | sing | 1.09Å | 1.10Å | |
| C29 | H293 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | S1 | O3 | 114.5° | 121.0° |
| O4 | S1 | C22 | 108.3° | 104.3° |
| O4 | S1 | C29 | 108.5° | 110.5° |
| C23 | C25 | C22 | 121.2° | 120.1° |
| C25 | C23 | C24 | 119.4° | 120.2° |
| C23 | C25 | H25 | 119.4° | 119.9° |
| C25 | C23 | H23 | 120.3° | 119.9° |
| C25 | C22 | S1 | 115.3° | 120.0° |
| C25 | C22 | C21 | 119.2° | 119.9° |
| C22 | C25 | H25 | 119.4° | 120.0° |
| O3 | S1 | C22 | 108.6° | 104.3° |
| O3 | S1 | C29 | 110.6° | 110.6° |
| C22 | S1 | C29 | 106.0° | 104.5° |
| S1 | C22 | C21 | 125.5° | 120.1° |
| S1 | C29 | H291 | 109.5° | 109.5° |
| S1 | C29 | H292 | 109.5° | 109.5° |
| S1 | C29 | H293 | 109.5° | 109.5° |
| C23 | C24 | C20 | 119.9° | 120.1° |
| C24 | C23 | H23 | 120.3° | 119.9° |
| C23 | C24 | H24 | 120.1° | 119.9° |
| C22 | C21 | C20 | 118.4° | 119.8° |
| C22 | C21 | C18 | 125.5° | 120.1° |
| C24 | C20 | C21 | 121.9° | 119.8° |
| C24 | C20 | H20 | 119.0° | 120.1° |
| C20 | C24 | H24 | 120.1° | 119.9° |
| C20 | C21 | C18 | 116.1° | 120.1° |
| C21 | C20 | H20 | 119.0° | 120.1° |
| C21 | C18 | C19 | 119.8° | 120.0° |
| C21 | C18 | C17 | 121.5° | 120.0° |
| C18 | C19 | C14 | 121.5° | 120.0° |
| C19 | C18 | C17 | 118.7° | 119.9° |
| C18 | C19 | H19 | 119.2° | 120.0° |
| C19 | C14 | C15 | 120.1° | 120.0° |
| C19 | C14 | H14 | 120.0° | 120.0° |
| C14 | C19 | H19 | 119.3° | 120.0° |
| C18 | C17 | C16 | 119.8° | 119.9° |
| C18 | C17 | H17 | 120.1° | 120.0° |
| C14 | C15 | C16 | 118.2° | 120.1° |
| C14 | C15 | N1 | 121.1° | 119.9° |
| C15 | C14 | H14 | 120.0° | 120.0° |
| O1 | C1 | N1 | 124.1° | 120.0° |
| O1 | C1 | C10 | 118.9° | 120.0° |
| C17 | C16 | C15 | 121.7° | 120.0° |
| C17 | C16 | F1 | 118.8° | 120.0° |
| C16 | C17 | H17 | 120.1° | 120.0° |
| C16 | C15 | N1 | 120.7° | 120.0° |
| C15 | C16 | F1 | 119.5° | 120.0° |
| C15 | N1 | C1 | 124.2° | 120.0° |
| C15 | N1 | HN1 | 117.9° | 120.0° |
| N1 | C1 | C10 | 117.0° | 120.0° |
| C1 | N1 | HN1 | 117.9° | 120.0° |
| C1 | C10 | C27 | 117.3° | 117.5° |
| C1 | C10 | C9 | 124.6° | 117.5° |
| C1 | C10 | N2 | 121.2° | 115.5° |
| C9 | C27 | C10 | 60.9° | 60.0° |
| C27 | C9 | C10 | 61.5° | 60.0° |
| C27 | C9 | H91 | 130.0° | 117.5° |
| C27 | C9 | H92 | 135.2° | 117.5° |
| C9 | C27 | H271 | 130.4° | 117.5° |
| C9 | C27 | H272 | 135.5° | 117.5° |
| C27 | C10 | C9 | 57.6° | 60.0° |
| C27 | C10 | N2 | 99.1° | 117.5° |
| C10 | C27 | H271 | 130.4° | 117.5° |
| C10 | C27 | H272 | 135.5° | 117.5° |
| C9 | C10 | N2 | 113.7° | 117.5° |
| C10 | C9 | H91 | 130.0° | 117.5° |
| C10 | C9 | H92 | 135.2° | 117.5° |
| C10 | N2 | C12 | 119.9° | 120.0° |
| C10 | N2 | C11 | 119.2° | 120.0° |
| O2 | C12 | N2 | 120.8° | 120.0° |
| O2 | C12 | N3 | 120.7° | 120.0° |
| C12 | N2 | C11 | 120.8° | 120.0° |
| N2 | C12 | N3 | 118.5° | 120.0° |
| N2 | C11 | C8 | 114.9° | 109.5° |
| N2 | C11 | H111 | 107.7° | 109.5° |
| N2 | C11 | H112 | 106.5° | 109.5° |
| C12 | N3 | C2 | 127.3° | 120.0° |
| C12 | N3 | HN3 | 116.3° | 120.0° |
| C11 | C8 | C26 | 111.7° | 109.5° |
| C11 | C8 | H81 | 108.7° | 109.5° |
| C11 | C8 | H82 | 108.2° | 109.4° |
| C8 | C11 | H111 | 107.7° | 109.4° |
| C8 | C11 | H112 | 106.5° | 109.5° |
| C4 | C3 | C2 | 121.1° | 119.9° |
| C3 | C4 | C5 | 119.5° | 120.1° |
| C4 | C3 | H3 | 119.4° | 120.0° |
| C3 | C4 | H4 | 120.2° | 119.9° |
| C3 | C2 | N3 | 124.6° | 120.0° |
| C3 | C2 | C7 | 118.3° | 119.9° |
| C2 | C3 | H3 | 119.4° | 120.1° |
| N3 | C2 | C7 | 117.1° | 120.0° |
| C2 | N3 | HN3 | 116.4° | 120.0° |
| C4 | C5 | CL1 | 118.8° | 120.0° |
| C4 | C5 | C6 | 121.2° | 120.1° |
| C5 | C4 | H4 | 120.3° | 119.9° |
| C8 | C26 | C13 | 112.5° | 109.5° |
| C26 | C8 | H81 | 108.7° | 109.5° |
| C26 | C8 | H82 | 108.2° | 109.5° |
| C8 | C26 | H261 | 108.5° | 109.4° |
| C8 | C26 | H262 | 107.8° | 109.4° |
| C2 | C7 | C6 | 120.8° | 119.9° |
| C2 | C7 | H7 | 119.6° | 120.0° |
| C26 | C13 | H131 | 109.5° | 109.5° |
| C26 | C13 | H132 | 109.5° | 109.5° |
| C26 | C13 | H133 | 109.4° | 109.5° |
| C13 | C26 | H261 | 108.5° | 109.5° |
| C13 | C26 | H262 | 107.8° | 109.5° |
| CL1 | C5 | C6 | 120.0° | 120.0° |
| C5 | C6 | C7 | 119.0° | 120.1° |
| C5 | C6 | H6 | 120.5° | 119.9° |
| C7 | C6 | H6 | 120.5° | 120.0° |
| C6 | C7 | H7 | 119.6° | 120.0° |
| H81 | C8 | H82 | 111.2° | 109.5° |
| H91 | C9 | H92 | 75.9° | 115.6° |
| H111 | C11 | H112 | 113.8° | 109.4° |
| H131 | C13 | H132 | 109.5° | 109.4° |
| H131 | C13 | H133 | 109.4° | 109.5° |
| H132 | C13 | H133 | 109.5° | 109.5° |
| H261 | C26 | H262 | 111.9° | 109.5° |
| H271 | C27 | H272 | 75.4° | 115.6° |
| H291 | C29 | H292 | 109.5° | 109.5° |
| H291 | C29 | H293 | 109.4° | 109.4° |
| H292 | C29 | H293 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | S1 | C22 | C25 | 5.2° | 126.8° |
| O4 | S1 | O3 | C22 | 121.1° | 116.8° |
| O4 | S1 | O3 | C29 | 122.9° | 131.5° |
| O4 | S1 | C22 | C29 | 116.2° | 116.0° |
| O4 | S1 | C22 | C21 | 174.5° | 53.2° |
| O4 | S1 | C29 | H291 | 143.3° | 51.7° |
| O4 | S1 | C29 | H292 | 96.7° | 68.4° |
| O4 | S1 | C29 | H293 | 23.3° | 171.6° |
| C23 | C25 | C22 | H25 | 180.0° | 179.7° |
| C23 | C25 | C22 | S1 | 179.8° | 180.0° |
| C25 | C23 | C24 | H23 | 180.0° | 179.8° |
| C23 | C25 | C22 | C21 | 0.0° | 0.0° |
| C25 | C23 | C24 | C20 | 0.1° | 0.4° |
| C25 | C23 | C24 | H24 | 179.9° | 180.0° |
| C25 | C22 | S1 | O3 | 130.1° | 1.1° |
| C25 | C22 | S1 | C21 | 179.7° | 180.0° |
| C25 | C22 | S1 | C29 | 111.0° | 117.2° |
| C22 | C25 | C23 | C24 | 0.0° | 0.2° |
| C25 | C22 | C21 | C20 | 0.0° | 0.0° |
| C25 | C22 | C21 | C18 | 179.8° | 180.0° |
| C22 | C25 | C23 | H23 | 180.0° | 179.9° |
| O3 | S1 | C22 | C29 | 118.9° | 116.1° |
| O3 | S1 | C22 | C21 | 49.7° | 178.9° |
| O3 | S1 | C29 | H291 | 90.4° | 171.6° |
| O3 | S1 | C29 | H292 | 29.6° | 68.3° |
| O3 | S1 | C29 | H293 | 149.7° | 51.7° |
| S1 | C22 | C21 | C20 | 179.8° | 180.0° |
| S1 | C22 | C21 | C18 | 0.0° | 0.0° |
| S1 | C22 | C25 | H25 | 0.2° | 0.3° |
| C22 | S1 | C29 | H291 | 27.2° | 59.9° |
| C22 | S1 | C29 | H292 | 147.2° | 180.0° |
| C22 | S1 | C29 | H293 | 92.8° | 60.0° |
| C29 | S1 | C22 | C21 | 69.2° | 62.8° |
| S1 | C29 | H291 | H292 | 120.0° | 120.1° |
| S1 | C29 | H291 | H293 | 120.0° | 120.0° |
| S1 | C29 | H292 | H293 | 120.0° | 120.0° |
| C23 | C24 | C20 | H24 | 180.0° | 179.6° |
| C23 | C24 | C20 | C21 | 0.1° | 0.4° |
| C23 | C24 | C20 | H20 | 179.9° | 179.8° |
| C24 | C23 | C25 | H25 | 180.0° | 179.9° |
| C22 | C21 | C20 | C24 | 0.1° | 0.2° |
| C22 | C21 | C20 | C18 | 179.8° | 180.0° |
| C22 | C21 | C18 | C19 | 92.7° | 117.1° |
| C22 | C21 | C18 | C17 | 87.6° | 63.1° |
| C22 | C21 | C20 | H20 | 179.9° | 180.0° |
| C21 | C22 | C25 | H25 | 180.0° | 179.7° |
| C24 | C20 | C21 | H20 | 180.0° | 179.8° |
| C24 | C20 | C21 | C18 | 179.7° | 179.8° |
| C20 | C24 | C23 | H23 | 180.0° | 179.7° |
| C20 | C21 | C18 | C19 | 87.1° | 62.8° |
| C20 | C21 | C18 | C17 | 92.5° | 116.9° |
| C21 | C20 | C24 | H24 | 179.9° | 180.0° |
| C21 | C18 | C19 | C17 | 179.7° | 179.7° |
| C21 | C18 | C19 | C14 | 179.6° | 179.6° |
| C21 | C18 | C17 | C16 | 179.7° | 179.9° |
| C21 | C18 | C17 | H17 | 0.3° | 0.0° |
| C21 | C18 | C19 | H19 | 0.4° | 0.2° |
| C18 | C21 | C20 | H20 | 0.3° | 0.0° |
| C18 | C19 | C14 | H19 | 180.0° | 179.4° |
| C18 | C19 | C14 | C15 | 0.1° | 0.6° |
| C19 | C18 | C17 | C16 | 0.0° | 0.3° |
| C18 | C19 | C14 | H14 | 179.9° | 179.6° |
| C19 | C18 | C17 | H17 | 180.0° | 179.8° |
| C14 | C19 | C18 | C17 | 0.1° | 0.6° |
| C19 | C14 | C15 | H14 | 180.0° | 179.7° |
| C19 | C14 | C15 | C16 | 0.0° | 0.3° |
| C19 | C14 | C15 | N1 | 179.7° | 179.7° |
| C18 | C17 | C16 | H17 | 180.0° | 179.9° |
| C18 | C17 | C16 | C15 | 0.1° | 0.0° |
| C18 | C17 | C16 | F1 | 180.0° | 180.0° |
| C17 | C18 | C19 | H19 | 179.9° | 180.0° |
| C14 | C15 | C16 | C17 | 0.1° | 0.0° |
| C14 | C15 | C16 | N1 | 179.7° | 180.0° |
| C14 | C15 | C16 | F1 | 180.0° | 180.0° |
| C14 | C15 | N1 | C1 | 68.2° | 23.1° |
| C14 | C15 | N1 | HN1 | 111.8° | 156.6° |
| C15 | C14 | C19 | H19 | 179.9° | 180.0° |
| O1 | C1 | N1 | C15 | 0.1° | 3.7° |
| O1 | C1 | N1 | C10 | 180.0° | 180.0° |
| O1 | C1 | C10 | C27 | 58.2° | 51.9° |
| O1 | C1 | C10 | C9 | 9.7° | 16.7° |
| O1 | C1 | C10 | N2 | 179.5° | 162.4° |
| O1 | C1 | N1 | HN1 | 179.9° | 176.0° |
| C17 | C16 | C15 | F1 | 179.9° | 180.0° |
| C17 | C16 | C15 | N1 | 179.6° | 180.0° |
| C16 | C15 | N1 | C1 | 112.1° | 157.0° |
| C16 | C15 | N1 | HN1 | 67.9° | 23.4° |
| C16 | C15 | C14 | H14 | 180.0° | 180.0° |
| C15 | C16 | C17 | H17 | 179.9° | 179.9° |
| N1 | C15 | C16 | F1 | 0.3° | 0.0° |
| C15 | N1 | C1 | HN1 | 180.0° | 179.7° |
| C15 | N1 | C1 | C10 | 179.9° | 176.3° |
| N1 | C15 | C14 | H14 | 0.3° | 0.0° |
| F1 | C16 | C17 | H17 | 0.0° | 0.1° |
| N1 | C1 | C10 | C27 | 121.8° | 128.1° |
| N1 | C1 | C10 | C9 | 170.3° | 163.3° |
| N1 | C1 | C10 | N2 | 0.5° | 17.6° |
| C1 | C10 | C9 | C27 | 102.8° | 107.5° |
| C1 | C10 | C27 | N2 | 132.3° | 145.0° |
| C1 | C10 | C9 | N2 | 171.4° | 145.0° |
| C1 | C10 | N2 | C12 | 57.9° | 68.9° |
| C1 | C10 | N2 | C11 | 120.9° | 111.1° |
| C10 | C1 | N1 | HN1 | 0.1° | 4.0° |
| C1 | C10 | C9 | H91 | 137.2° | 0.0° |
| C1 | C10 | C9 | H92 | 24.0° | 145.0° |
| C1 | C10 | C27 | H271 | 4.5° | 0.0° |
| C1 | C10 | C27 | H272 | 117.8° | 145.0° |
| C9 | C27 | C10 | H271 | 120.0° | 107.5° |
| C9 | C27 | C10 | H272 | 126.7° | 107.5° |
| C27 | C9 | C10 | H91 | 120.0° | 107.5° |
| C27 | C9 | C10 | H92 | 126.8° | 107.5° |
| C9 | C27 | C10 | N2 | 112.3° | 107.5° |
| C27 | C9 | H91 | H92 | 138.1° | 145.7° |
| C9 | C27 | H271 | H272 | 138.3° | 145.7° |
| C27 | C10 | N2 | C12 | 71.9° | 145.4° |
| C27 | C10 | N2 | C11 | 109.4° | 34.6° |
| C10 | C27 | H271 | H272 | 138.3° | 145.7° |
| C9 | C10 | N2 | C12 | 130.4° | 76.7° |
| C9 | C10 | N2 | C11 | 50.8° | 103.2° |
| C10 | C9 | H91 | H92 | 138.1° | 145.7° |
| C10 | N2 | C12 | O2 | 0.2° | 5.5° |
| C10 | N2 | C12 | C11 | 178.7° | 180.0° |
| C10 | N2 | C12 | N3 | 179.4° | 174.5° |
| C10 | N2 | C11 | C8 | 96.3° | 95.7° |
| N2 | C10 | C9 | H91 | 34.1° | 145.0° |
| N2 | C10 | C9 | H92 | 147.3° | 0.0° |
| C10 | N2 | C11 | H111 | 23.6° | 24.3° |
| C10 | N2 | C11 | H112 | 146.1° | 144.2° |
| N2 | C10 | C27 | H271 | 127.7° | 145.0° |
| N2 | C10 | C27 | H272 | 14.5° | 0.0° |
| O2 | C12 | N2 | N3 | 179.6° | 180.0° |
| O2 | C12 | N2 | C11 | 178.9° | 174.6° |
| O2 | C12 | N3 | C2 | 0.4° | 5.4° |
| O2 | C12 | N3 | HN3 | 179.6° | 174.6° |
| C12 | N2 | C11 | C8 | 84.9° | 84.2° |
| N2 | C12 | N3 | C2 | 179.2° | 174.6° |
| C12 | N2 | C11 | H111 | 155.1° | 155.8° |
| C12 | N2 | C11 | H112 | 32.6° | 35.8° |
| N2 | C12 | N3 | HN3 | 0.8° | 5.4° |
| C11 | N2 | C12 | N3 | 0.6° | 5.5° |
| N2 | C11 | C8 | H111 | 120.0° | 120.0° |
| N2 | C11 | C8 | H112 | 117.6° | 120.0° |
| N2 | C11 | C8 | C26 | 178.7° | 180.0° |
| N2 | C11 | C8 | H81 | 61.3° | 60.0° |
| N2 | C11 | C8 | H82 | 59.7° | 60.0° |
| N2 | C11 | H111 | H112 | 117.8° | 120.0° |
| C12 | N3 | C2 | C3 | 30.1° | 144.4° |
| C12 | N3 | C2 | HN3 | 180.0° | 180.0° |
| C12 | N3 | C2 | C7 | 148.9° | 35.8° |
| C11 | C8 | C26 | H81 | 120.0° | 120.0° |
| C11 | C8 | C26 | H82 | 119.0° | 120.0° |
| C11 | C8 | C26 | C13 | 81.2° | 180.0° |
| C11 | C8 | H81 | H82 | 119.1° | 119.9° |
| C8 | C11 | H111 | H112 | 117.8° | 120.0° |
| C11 | C8 | C26 | H261 | 38.8° | 60.0° |
| C11 | C8 | C26 | H262 | 160.1° | 60.0° |
| C4 | C3 | C2 | H3 | 180.0° | 180.0° |
| C4 | C3 | C2 | N3 | 178.6° | 179.8° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C4 | C3 | C2 | C7 | 0.4° | 0.0° |
| C3 | C4 | C5 | CL1 | 179.1° | 180.0° |
| C3 | C4 | C5 | C6 | 0.5° | 0.0° |
| C3 | C2 | N3 | C7 | 179.1° | 179.8° |
| C2 | C3 | C4 | C5 | 0.0° | 0.0° |
| C3 | C2 | C7 | C6 | 0.3° | 0.1° |
| C2 | C3 | C4 | H4 | 180.0° | 180.0° |
| C3 | C2 | C7 | H7 | 179.7° | 180.0° |
| C3 | C2 | N3 | HN3 | 149.9° | 35.6° |
| N3 | C2 | C7 | C6 | 178.8° | 179.7° |
| N3 | C2 | C3 | H3 | 1.4° | 0.3° |
| N3 | C2 | C7 | H7 | 1.2° | 0.2° |
| C4 | C5 | CL1 | C6 | 179.6° | 180.0° |
| C4 | C5 | C6 | C7 | 0.6° | 0.1° |
| C5 | C4 | C3 | H3 | 180.0° | 179.9° |
| C4 | C5 | C6 | H6 | 179.4° | 180.0° |
| C8 | C26 | C13 | H261 | 120.0° | 119.9° |
| C8 | C26 | C13 | H262 | 118.7° | 120.0° |
| C26 | C8 | H81 | H82 | 119.1° | 120.0° |
| C26 | C8 | C11 | H111 | 58.7° | 60.0° |
| C26 | C8 | C11 | H112 | 63.7° | 60.0° |
| C8 | C26 | C13 | H131 | 173.3° | 60.0° |
| C8 | C26 | C13 | H132 | 53.3° | 60.0° |
| C8 | C26 | C13 | H133 | 66.7° | 180.0° |
| C8 | C26 | H261 | H262 | 118.7° | 120.0° |
| C2 | C7 | C6 | C5 | 0.2° | 0.1° |
| C2 | C7 | C6 | H7 | 180.0° | 179.9° |
| C7 | C2 | C3 | H3 | 179.6° | 179.9° |
| C2 | C7 | C6 | H6 | 179.8° | 180.0° |
| C7 | C2 | N3 | HN3 | 31.1° | 144.2° |
| C13 | C26 | C8 | H81 | 158.8° | 60.0° |
| C13 | C26 | C8 | H82 | 37.8° | 60.0° |
| C26 | C13 | H131 | H132 | 120.0° | 120.0° |
| C26 | C13 | H131 | H133 | 120.0° | 120.0° |
| C26 | C13 | H132 | H133 | 120.0° | 120.0° |
| C13 | C26 | H261 | H262 | 118.8° | 120.1° |
| CL1 | C5 | C6 | C7 | 179.0° | 179.9° |
| CL1 | C5 | C4 | H4 | 0.9° | 0.0° |
| CL1 | C5 | C6 | H6 | 1.0° | 0.0° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C6 | C5 | C4 | H4 | 179.5° | 180.0° |
| C5 | C6 | C7 | H7 | 179.8° | 180.0° |
| H3 | C3 | C4 | H4 | 0.0° | 0.0° |
| H6 | C6 | C7 | H7 | 0.2° | 0.0° |
| H81 | C8 | C11 | H111 | 178.7° | 60.1° |
| H81 | C8 | C11 | H112 | 56.3° | NaN° |
| H81 | C8 | C26 | H261 | 81.2° | 180.0° |
| H81 | C8 | C26 | H262 | 40.1° | 60.0° |
| H82 | C8 | C11 | H111 | 60.3° | 180.0° |
| H82 | C8 | C11 | H112 | 177.2° | 60.1° |
| H82 | C8 | C26 | H261 | 157.8° | 60.0° |
| H82 | C8 | C26 | H262 | 80.9° | 180.0° |
| H91 | C9 | C27 | H271 | 120.0° | 0.0° |
| H91 | C9 | C27 | H272 | 6.8° | 145.0° |
| H92 | C9 | C27 | H271 | 6.8° | 145.1° |
| H92 | C9 | C27 | H272 | 106.4° | 0.0° |
| H131 | C13 | H132 | H133 | 120.0° | 120.0° |
| H131 | C13 | C26 | H261 | 66.7° | 179.9° |
| H131 | C13 | C26 | H262 | 54.6° | 60.0° |
| H132 | C13 | C26 | H261 | 173.3° | 59.9° |
| H132 | C13 | C26 | H262 | 65.4° | 179.9° |
| H133 | C13 | C26 | H261 | 53.3° | 60.1° |
| H133 | C13 | C26 | H262 | 174.6° | 60.0° |
| H14 | C14 | C19 | H19 | 0.1° | 0.3° |
| H20 | C20 | C24 | H24 | 0.1° | 0.2° |
| H25 | C25 | C23 | H23 | 0.0° | 0.2° |
| H23 | C23 | C24 | H24 | 0.1° | 0.1° |
| H291 | C29 | H292 | H293 | 120.0° | 119.9° |
