X8U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C20 | sing | 1.35Å | 1.27Å | |
| C20 | O1 | doub | 1.22Å | 1.25Å | |
| C20 | C19 | sing | 1.47Å | 1.51Å | |
| C19 | N4 | sing | 1.33Å | 1.37Å | Aromatic |
| C19 | C21 | doub | 1.36Å | 1.41Å | Aromatic |
| N4 | C18 | doub | 1.30Å | 1.36Å | Aromatic |
| C21 | C22 | sing | 1.51Å | 1.50Å | |
| C21 | S2 | sing | 1.71Å | 1.74Å | Aromatic |
| C22 | C23 | sing | 1.53Å | 1.53Å | |
| C23 | C24 | sing | 1.53Å | 1.52Å | |
| C24 | C25 | sing | 1.53Å | 1.52Å | |
| C25 | C26 | sing | 1.51Å | 1.52Å | |
| C26 | C31 | sing | 1.38Å | 1.39Å | Aromatic |
| C26 | C27 | doub | 1.38Å | 1.40Å | Aromatic |
| C31 | C30 | doub | 1.38Å | 1.40Å | Aromatic |
| C30 | C29 | sing | 1.38Å | 1.39Å | Aromatic |
| C29 | C28 | doub | 1.38Å | 1.39Å | Aromatic |
| C28 | C27 | sing | 1.38Å | 1.40Å | Aromatic |
| S2 | C18 | sing | 1.76Å | 1.74Å | Aromatic |
| C18 | C15 | sing | 1.48Å | 1.43Å | |
| C15 | C16 | sing | 1.40Å | 1.38Å | Aromatic |
| C15 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.50Å | 1.52Å | |
| C12 | C13 | doub | 1.40Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| C10 | C9 | sing | 1.53Å | 1.52Å | |
| C9 | C8 | sing | 1.51Å | 1.52Å | |
| C14 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C13 | C8 | sing | 1.48Å | 1.50Å | |
| C8 | N3 | doub | 1.30Å | 1.26Å | |
| N3 | N2 | sing | 1.40Å | 1.32Å | |
| N2 | C7 | sing | 1.38Å | 1.35Å | |
| C7 | S1 | sing | 1.76Å | 1.75Å | Aromatic |
| C7 | N1 | doub | 1.29Å | 1.27Å | Aromatic |
| S1 | C4 | sing | 1.76Å | 1.69Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.40Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.40Å | Aromatic |
| N1 | C5 | sing | 1.35Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.41Å | 1.40Å | Aromatic |
| C6 | C1 | doub | 1.37Å | 1.39Å | Aromatic |
| O2 | H2 | sing | 0.97Å | 0.95Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| C31 | H31 | sing | 1.08Å | 1.08Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C30 | H30 | sing | 1.08Å | 1.08Å | |
| C29 | H29 | sing | 1.08Å | 1.08Å | |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C9 | H91C | sing | 1.09Å | 1.10Å | |
| C9 | H92C | sing | 1.09Å | 1.10Å | |
| N2 | HA | sing | 0.97Å | 1.00Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C2 | HB | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C20 | O1 | 119.8° | 120.0° |
| O2 | C20 | C19 | 125.4° | 120.0° |
| C20 | O2 | H2 | 109.5° | 117.0° |
| O1 | C20 | C19 | 114.8° | 120.0° |
| C20 | C19 | N4 | 122.9° | 122.5° |
| C20 | C19 | C21 | 123.2° | 122.5° |
| N4 | C19 | C21 | 113.9° | 114.9° |
| C19 | N4 | C18 | 113.1° | 115.9° |
| C19 | C21 | C22 | 128.8° | 125.5° |
| C19 | C21 | S2 | 110.1° | 109.0° |
| N4 | C18 | S2 | 112.6° | 109.6° |
| N4 | C18 | C15 | 127.6° | 125.2° |
| C22 | C21 | S2 | 121.2° | 125.5° |
| C21 | C22 | C23 | 108.4° | 109.5° |
| C21 | C22 | H221 | 109.7° | 109.5° |
| C21 | C22 | H222 | 109.7° | 109.4° |
| C21 | S2 | C18 | 90.3° | 90.6° |
| C22 | C23 | C24 | 109.0° | 109.5° |
| C23 | C22 | H221 | 109.7° | 109.5° |
| C23 | C22 | H222 | 109.8° | 109.4° |
| C22 | C23 | H231 | 109.6° | 109.5° |
| C22 | C23 | H232 | 109.6° | 109.5° |
| C23 | C24 | C25 | 108.6° | 109.5° |
| C24 | C23 | H231 | 109.6° | 109.5° |
| C24 | C23 | H232 | 109.6° | 109.5° |
| C23 | C24 | H241 | 109.7° | 109.5° |
| C23 | C24 | H242 | 109.7° | 109.5° |
| C24 | C25 | C26 | 113.4° | 109.5° |
| C25 | C24 | H241 | 109.7° | 109.4° |
| C25 | C24 | H242 | 109.7° | 109.5° |
| C24 | C25 | H251 | 108.5° | 109.5° |
| C24 | C25 | H252 | 108.5° | 109.5° |
| C25 | C26 | C31 | 120.3° | 120.0° |
| C25 | C26 | C27 | 119.7° | 120.0° |
| C26 | C25 | H251 | 108.5° | 109.4° |
| C26 | C25 | H252 | 108.5° | 109.4° |
| C31 | C26 | C27 | 120.0° | 119.9° |
| C26 | C31 | C30 | 119.3° | 120.0° |
| C26 | C31 | H31 | 120.3° | 119.9° |
| C26 | C27 | C28 | 120.6° | 120.0° |
| C26 | C27 | H27 | 119.7° | 119.9° |
| C31 | C30 | C29 | 120.6° | 120.0° |
| C30 | C31 | H31 | 120.4° | 120.0° |
| C31 | C30 | H30 | 119.7° | 120.0° |
| C30 | C29 | C28 | 120.1° | 120.0° |
| C29 | C30 | H30 | 119.7° | 120.0° |
| C30 | C29 | H29 | 119.9° | 120.0° |
| C29 | C28 | C27 | 119.3° | 120.0° |
| C28 | C29 | H29 | 119.9° | 120.0° |
| C29 | C28 | H28 | 120.3° | 120.0° |
| C28 | C27 | H27 | 119.7° | 120.0° |
| C27 | C28 | H28 | 120.3° | 120.0° |
| S2 | C18 | C15 | 119.1° | 125.2° |
| C18 | C15 | C16 | 118.6° | 120.2° |
| C18 | C15 | C14 | 121.9° | 120.2° |
| C16 | C15 | C14 | 119.5° | 119.6° |
| C15 | C16 | C17 | 120.1° | 120.3° |
| C15 | C16 | H16 | 120.0° | 119.8° |
| C15 | C14 | C13 | 120.3° | 119.7° |
| C15 | C14 | H14 | 119.8° | 120.1° |
| C16 | C17 | C12 | 120.8° | 120.6° |
| C17 | C16 | H16 | 119.9° | 119.9° |
| C16 | C17 | H17 | 119.6° | 119.7° |
| C17 | C12 | C11 | 118.9° | 118.9° |
| C17 | C12 | C13 | 119.7° | 119.5° |
| C12 | C17 | H17 | 119.6° | 119.7° |
| C11 | C12 | C13 | 121.4° | 121.6° |
| C12 | C11 | C10 | 112.1° | 111.3° |
| C12 | C11 | H111 | 108.8° | 109.2° |
| C12 | C11 | H112 | 108.8° | 109.1° |
| C12 | C13 | C14 | 119.5° | 120.3° |
| C12 | C13 | C8 | 117.6° | 120.1° |
| C11 | C10 | C9 | 112.8° | 109.4° |
| C10 | C11 | H111 | 108.8° | 109.1° |
| C10 | C11 | H112 | 108.8° | 109.1° |
| C11 | C10 | H101 | 108.6° | 109.4° |
| C11 | C10 | H102 | 108.7° | 109.5° |
| C10 | C9 | C8 | 114.6° | 107.3° |
| C9 | C10 | H101 | 108.6° | 109.5° |
| C9 | C10 | H102 | 108.6° | 109.5° |
| C10 | C9 | H91C | 108.2° | 109.9° |
| C10 | C9 | H92C | 108.2° | 109.9° |
| C9 | C8 | C13 | 121.0° | 117.6° |
| C9 | C8 | N3 | 118.6° | 121.2° |
| C8 | C9 | H91C | 108.2° | 109.8° |
| C8 | C9 | H92C | 108.2° | 109.9° |
| C14 | C13 | C8 | 122.8° | 119.6° |
| C13 | C14 | H14 | 119.9° | 120.2° |
| C13 | C8 | N3 | 120.3° | 121.2° |
| C8 | N3 | N2 | 122.6° | 120.0° |
| N3 | N2 | C7 | 118.4° | 120.0° |
| N3 | N2 | HA | 120.8° | 120.0° |
| N2 | C7 | S1 | 123.0° | 124.8° |
| N2 | C7 | N1 | 120.0° | 124.8° |
| C7 | N2 | HA | 120.8° | 120.0° |
| S1 | C7 | N1 | 116.9° | 110.4° |
| C7 | S1 | C4 | 88.2° | 90.4° |
| C7 | N1 | C5 | 110.1° | 117.9° |
| S1 | C4 | C3 | 127.8° | 131.1° |
| S1 | C4 | C5 | 110.8° | 108.4° |
| C3 | C4 | C5 | 121.4° | 120.4° |
| C4 | C3 | C2 | 118.1° | 120.2° |
| C4 | C3 | H3 | 121.0° | 119.9° |
| C4 | C5 | N1 | 113.9° | 112.9° |
| C4 | C5 | C6 | 119.7° | 118.4° |
| C3 | C2 | C1 | 121.2° | 120.0° |
| C2 | C3 | H3 | 120.9° | 119.9° |
| C3 | C2 | HB | 119.4° | 119.9° |
| C2 | C1 | C6 | 120.1° | 120.6° |
| C1 | C2 | HB | 119.4° | 120.1° |
| C2 | C1 | H1 | 119.9° | 119.7° |
| N1 | C5 | C6 | 126.4° | 128.7° |
| C5 | C6 | C1 | 119.5° | 120.4° |
| C5 | C6 | H6 | 120.3° | 119.8° |
| C6 | C1 | H1 | 119.9° | 119.7° |
| C1 | C6 | H6 | 120.3° | 119.8° |
| H221 | C22 | H222 | 109.5° | 109.5° |
| H231 | C23 | H232 | 109.5° | 109.4° |
| H241 | C24 | H242 | 109.5° | 109.5° |
| H251 | C25 | H252 | 109.5° | 109.5° |
| H111 | C11 | H112 | 109.5° | 109.1° |
| H101 | C10 | H102 | 109.5° | 109.5° |
| H91C | C9 | H92C | 109.5° | 110.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C20 | O1 | C19 | 179.9° | 179.9° |
| O2 | C20 | C19 | N4 | 177.1° | 0.0° |
| O2 | C20 | C19 | C21 | 3.3° | 179.8° |
| O1 | C20 | C19 | N4 | 3.0° | 180.0° |
| O1 | C20 | C19 | C21 | 176.6° | 0.2° |
| O1 | C20 | O2 | H2 | 0.0° | 0.0° |
| C20 | C19 | N4 | C21 | 179.7° | 179.8° |
| C20 | C19 | N4 | C18 | 179.8° | 180.0° |
| C20 | C19 | C21 | C22 | 1.0° | 0.0° |
| C20 | C19 | C21 | S2 | 180.0° | 179.9° |
| C19 | C20 | O2 | H2 | 179.9° | 180.0° |
| N4 | C19 | C21 | C22 | 179.4° | 179.8° |
| N4 | C19 | C21 | S2 | 0.3° | 0.3° |
| C19 | N4 | C18 | S2 | 0.6° | 0.1° |
| C19 | N4 | C18 | C15 | 171.0° | 180.0° |
| C21 | C19 | N4 | C18 | 0.6° | 0.2° |
| C19 | C21 | C22 | S2 | 178.9° | 180.0° |
| C19 | C21 | C22 | C23 | 106.8° | 90.0° |
| C19 | C21 | S2 | C18 | 0.0° | 0.2° |
| C19 | C21 | C22 | H221 | 133.4° | 150.0° |
| C19 | C21 | C22 | H222 | 13.0° | 30.0° |
| N4 | C18 | S2 | C21 | 0.3° | 0.0° |
| N4 | C18 | S2 | C15 | 171.3° | 179.9° |
| N4 | C18 | C15 | C16 | 15.5° | 180.0° |
| N4 | C18 | C15 | C14 | 165.1° | 0.3° |
| C21 | C22 | C23 | H221 | 119.8° | 120.0° |
| C21 | C22 | C23 | H222 | 119.8° | 119.9° |
| C21 | C22 | C23 | C24 | 167.4° | 180.0° |
| C22 | C21 | S2 | C18 | 179.1° | 179.9° |
| C21 | C22 | H221 | H222 | 120.5° | 120.0° |
| C21 | C22 | C23 | H231 | 47.5° | 59.9° |
| C21 | C22 | C23 | H232 | 72.6° | 60.0° |
| S2 | C21 | C22 | C23 | 72.1° | 90.0° |
| C21 | S2 | C18 | C15 | 171.6° | 179.9° |
| S2 | C21 | C22 | H221 | 47.7° | 30.1° |
| S2 | C21 | C22 | H222 | 168.0° | 150.1° |
| C22 | C23 | C24 | H231 | 119.9° | 120.0° |
| C22 | C23 | C24 | H232 | 119.9° | 120.0° |
| C22 | C23 | C24 | C25 | 57.1° | 180.0° |
| C23 | C22 | H221 | H222 | 120.5° | 120.0° |
| C22 | C23 | H231 | H232 | 120.2° | 119.9° |
| C22 | C23 | C24 | H241 | 62.8° | 60.0° |
| C22 | C23 | C24 | H242 | 176.9° | 60.0° |
| C23 | C24 | C25 | H241 | 119.9° | 120.0° |
| C23 | C24 | C25 | H242 | 119.9° | 120.0° |
| C23 | C24 | C25 | C26 | 171.8° | 180.0° |
| C24 | C23 | C22 | H221 | 72.7° | 60.0° |
| C24 | C23 | C22 | H222 | 47.6° | 60.0° |
| C24 | C23 | H231 | H232 | 120.3° | 120.0° |
| C23 | C24 | H241 | H242 | 120.4° | 120.0° |
| C23 | C24 | C25 | H251 | 51.2° | 60.0° |
| C23 | C24 | C25 | H252 | 67.6° | 60.0° |
| C24 | C25 | C26 | H251 | 120.6° | 120.0° |
| C24 | C25 | C26 | H252 | 120.6° | 120.0° |
| C24 | C25 | C26 | C31 | 70.8° | 90.0° |
| C24 | C25 | C26 | C27 | 109.8° | 90.3° |
| C25 | C24 | C23 | H231 | 177.0° | 60.0° |
| C25 | C24 | C23 | H232 | 62.9° | 60.0° |
| C25 | C24 | H241 | H242 | 120.4° | 120.0° |
| C24 | C25 | H251 | H252 | 118.2° | 120.1° |
| C25 | C26 | C31 | C27 | 179.4° | 179.7° |
| C25 | C26 | C31 | C30 | 180.0° | 180.0° |
| C25 | C26 | C27 | C28 | 179.7° | 179.8° |
| C26 | C25 | C24 | H241 | 68.3° | 60.0° |
| C26 | C25 | C24 | H242 | 51.9° | 60.0° |
| C26 | C25 | H251 | H252 | 118.3° | 119.9° |
| C25 | C26 | C31 | H31 | 0.0° | 0.0° |
| C25 | C26 | C27 | H27 | 0.3° | 0.0° |
| C26 | C31 | C30 | H31 | 180.0° | 180.0° |
| C26 | C31 | C30 | C29 | 0.7° | 0.0° |
| C31 | C26 | C27 | C28 | 0.3° | 0.5° |
| C31 | C26 | C25 | H251 | 49.8° | 30.0° |
| C31 | C26 | C25 | H252 | 168.6° | 150.0° |
| C31 | C26 | C27 | H27 | 179.7° | 179.7° |
| C26 | C31 | C30 | H30 | 179.3° | 179.9° |
| C27 | C26 | C31 | C30 | 0.6° | 0.3° |
| C26 | C27 | C28 | C29 | 0.1° | 0.4° |
| C26 | C27 | C28 | H27 | 180.0° | 179.8° |
| C27 | C26 | C25 | H251 | 129.7° | 149.7° |
| C27 | C26 | C25 | H252 | 10.8° | 29.8° |
| C27 | C26 | C31 | H31 | 179.4° | 179.7° |
| C26 | C27 | C28 | H28 | 179.9° | 179.7° |
| C31 | C30 | C29 | H30 | 180.0° | 179.9° |
| C31 | C30 | C29 | C28 | 0.6° | 0.1° |
| C31 | C30 | C29 | H29 | 179.5° | 179.9° |
| C30 | C29 | C28 | H29 | 180.0° | 180.0° |
| C30 | C29 | C28 | C27 | 0.2° | 0.1° |
| C29 | C30 | C31 | H31 | 179.3° | 180.0° |
| C30 | C29 | C28 | H28 | 179.8° | 180.0° |
| C29 | C28 | C27 | H28 | 180.0° | 179.9° |
| C29 | C28 | C27 | H27 | 179.9° | 179.8° |
| C28 | C29 | C30 | H30 | 179.5° | 180.0° |
| C27 | C28 | C29 | H29 | 179.8° | 179.9° |
| S2 | C18 | C15 | C16 | 154.4° | 0.1° |
| S2 | C18 | C15 | C14 | 25.0° | 179.8° |
| C18 | C15 | C16 | C14 | 179.5° | 179.7° |
| C18 | C15 | C16 | C17 | 179.7° | 179.9° |
| C18 | C15 | C14 | C13 | 179.4° | 179.7° |
| C18 | C15 | C16 | H16 | 0.3° | 0.1° |
| C18 | C15 | C14 | H14 | 0.6° | 0.1° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | C12 | 0.7° | 0.0° |
| C16 | C15 | C14 | C13 | 1.2° | 0.6° |
| C16 | C15 | C14 | H14 | 178.9° | 179.8° |
| C15 | C16 | C17 | H17 | 179.3° | 179.9° |
| C14 | C15 | C16 | C17 | 0.8° | 0.4° |
| C15 | C14 | C13 | C12 | 1.3° | 0.4° |
| C15 | C14 | C13 | H14 | 180.0° | 179.7° |
| C15 | C14 | C13 | C8 | 178.2° | 179.8° |
| C14 | C15 | C16 | H16 | 179.2° | 179.6° |
| C16 | C17 | C12 | H17 | 180.0° | 179.9° |
| C16 | C17 | C12 | C11 | 179.3° | 179.6° |
| C16 | C17 | C12 | C13 | 0.8° | 0.2° |
| C17 | C12 | C11 | C13 | 179.9° | 179.8° |
| C17 | C12 | C11 | C10 | 146.1° | 157.3° |
| C17 | C12 | C13 | C14 | 1.2° | 0.0° |
| C17 | C12 | C13 | C8 | 178.2° | 179.4° |
| C12 | C17 | C16 | H16 | 179.4° | 180.0° |
| C17 | C12 | C11 | H111 | 25.7° | 82.3° |
| C17 | C12 | C11 | H112 | 93.4° | 36.8° |
| C12 | C11 | C10 | H111 | 120.4° | 120.5° |
| C12 | C11 | C10 | H112 | 120.4° | 120.4° |
| C12 | C11 | C10 | C9 | 52.0° | 54.8° |
| C11 | C12 | C13 | C14 | 178.9° | 179.8° |
| C11 | C12 | C13 | C8 | 1.9° | 0.7° |
| C11 | C12 | C17 | H17 | 0.7° | 0.3° |
| C12 | C11 | H111 | H112 | 118.8° | 119.1° |
| C12 | C11 | C10 | H101 | 68.5° | 174.8° |
| C12 | C11 | C10 | H102 | 172.4° | 65.2° |
| C13 | C12 | C11 | C10 | 33.7° | 22.9° |
| C12 | C13 | C8 | C9 | 19.6° | 11.4° |
| C12 | C13 | C14 | C8 | 176.9° | 179.5° |
| C12 | C13 | C8 | N3 | 157.2° | 168.6° |
| C12 | C13 | C14 | H14 | 178.7° | 180.0° |
| C13 | C12 | C17 | H17 | 179.2° | 179.9° |
| C13 | C12 | C11 | H111 | 154.1° | 97.6° |
| C13 | C12 | C11 | H112 | 86.7° | 143.3° |
| C11 | C10 | C9 | H101 | 120.5° | 119.9° |
| C11 | C10 | C9 | H102 | 120.5° | 120.0° |
| C11 | C10 | C9 | C8 | 35.7° | 64.0° |
| C10 | C11 | H111 | H112 | 118.8° | 119.1° |
| C11 | C10 | H101 | H102 | 118.5° | 120.1° |
| C11 | C10 | C9 | H91C | 156.5° | 55.4° |
| C11 | C10 | C9 | H92C | 85.0° | 176.5° |
| C10 | C9 | C8 | H91C | 120.8° | 119.4° |
| C10 | C9 | C8 | H92C | 120.7° | 119.5° |
| C10 | C9 | C8 | C13 | 0.3° | 42.5° |
| C10 | C9 | C8 | N3 | 177.1° | 137.5° |
| C9 | C10 | C11 | H111 | 172.4° | 65.7° |
| C9 | C10 | C11 | H112 | 68.4° | 175.2° |
| C9 | C10 | H101 | H102 | 118.5° | 120.1° |
| C10 | C9 | H91C | H92C | 117.7° | 121.1° |
| C9 | C8 | C13 | C14 | 163.5° | 169.1° |
| C9 | C8 | C13 | N3 | 176.8° | 180.0° |
| C9 | C8 | N3 | N2 | 1.0° | 0.0° |
| C8 | C9 | C10 | H101 | 84.7° | 176.1° |
| C8 | C9 | C10 | H102 | 156.3° | 55.9° |
| C8 | C9 | H91C | H92C | 117.7° | 121.1° |
| C14 | C13 | C8 | N3 | 19.7° | 10.9° |
| C13 | C8 | N3 | N2 | 177.9° | 180.0° |
| C8 | C13 | C14 | H14 | 1.8° | 0.5° |
| C13 | C8 | C9 | H91C | 121.1° | 77.0° |
| C13 | C8 | C9 | H92C | 120.4° | 161.9° |
| C8 | N3 | N2 | C7 | 163.2° | 180.0° |
| N3 | C8 | C9 | H91C | 62.1° | 103.0° |
| N3 | C8 | C9 | H92C | 56.4° | 18.1° |
| C8 | N3 | N2 | HA | 16.8° | 0.0° |
| N3 | N2 | C7 | HA | 180.0° | 180.0° |
| N3 | N2 | C7 | S1 | 6.0° | 180.0° |
| N3 | N2 | C7 | N1 | 173.5° | 0.3° |
| N2 | C7 | S1 | N1 | 179.6° | 179.7° |
| N2 | C7 | S1 | C4 | 179.9° | 180.0° |
| N2 | C7 | N1 | C5 | 179.6° | 179.8° |
| C7 | S1 | C4 | C3 | 179.7° | 180.0° |
| C7 | S1 | C4 | C5 | 0.5° | 0.0° |
| S1 | C7 | N1 | C5 | 0.0° | 0.4° |
| S1 | C7 | N2 | HA | 174.0° | 0.0° |
| N1 | C7 | S1 | C4 | 0.3° | 0.3° |
| C7 | N1 | C5 | C4 | 0.3° | 0.4° |
| C7 | N1 | C5 | C6 | 179.7° | 179.8° |
| N1 | C7 | N2 | HA | 6.4° | 179.7° |
| S1 | C4 | C3 | C5 | 179.1° | 179.9° |
| S1 | C4 | C3 | C2 | 179.4° | 180.0° |
| S1 | C4 | C5 | N1 | 0.6° | 0.2° |
| S1 | C4 | C5 | C6 | 179.4° | 180.0° |
| S1 | C4 | C3 | H3 | 0.6° | 0.1° |
| C4 | C3 | C2 | H3 | 180.0° | 179.9° |
| C4 | C3 | C2 | C1 | 0.1° | 0.0° |
| C3 | C4 | C5 | N1 | 179.8° | 179.8° |
| C3 | C4 | C5 | C6 | 0.2° | 0.0° |
| C4 | C3 | C2 | HB | 179.9° | 179.9° |
| C5 | C4 | C3 | C2 | 0.3° | 0.1° |
| C4 | C5 | N1 | C6 | 180.0° | 179.8° |
| C4 | C5 | C6 | C1 | 0.1° | 0.1° |
| C5 | C4 | C3 | H3 | 179.7° | 180.0° |
| C4 | C5 | C6 | H6 | 179.9° | 180.0° |
| C3 | C2 | C1 | HB | 180.0° | 179.9° |
| C3 | C2 | C1 | C6 | 0.1° | 0.1° |
| C3 | C2 | C1 | H1 | 179.9° | 179.9° |
| C2 | C1 | C6 | C5 | 0.2° | 0.1° |
| C2 | C1 | C6 | H1 | 180.0° | 179.9° |
| C1 | C2 | C3 | H3 | 179.9° | 179.9° |
| C2 | C1 | C6 | H6 | 179.8° | 179.9° |
| N1 | C5 | C6 | C1 | 179.9° | 179.8° |
| N1 | C5 | C6 | H6 | 0.1° | 0.2° |
| C5 | C6 | C1 | H6 | 180.0° | 179.9° |
| C5 | C6 | C1 | H1 | 179.8° | 180.0° |
| C6 | C1 | C2 | HB | 179.9° | 180.0° |
| H221 | C22 | C23 | H231 | 167.3° | 179.9° |
| H221 | C22 | C23 | H232 | 47.2° | 60.0° |
| H222 | C22 | C23 | H231 | 72.3° | 60.0° |
| H222 | C22 | C23 | H232 | 167.5° | 179.9° |
| H231 | C23 | C24 | H241 | 57.1° | 179.9° |
| H231 | C23 | C24 | H242 | 63.2° | 60.0° |
| H232 | C23 | C24 | H241 | 177.3° | 60.0° |
| H232 | C23 | C24 | H242 | 57.0° | 180.0° |
| H241 | C24 | C25 | H251 | 171.1° | 180.0° |
| H241 | C24 | C25 | H252 | 52.3° | 60.0° |
| H242 | C24 | C25 | H251 | 68.7° | 60.0° |
| H242 | C24 | C25 | H252 | 172.5° | 180.0° |
| H31 | C31 | C30 | H30 | 0.7° | 0.1° |
| H27 | C27 | C28 | H28 | 0.1° | 0.1° |
| H30 | C30 | C29 | H29 | 0.5° | 0.0° |
| H29 | C29 | C28 | H28 | 0.2° | 0.0° |
| H16 | C16 | C17 | H17 | 0.7° | 0.1° |
| H111 | C11 | C10 | H101 | 51.9° | 54.3° |
| H111 | C11 | C10 | H102 | 67.2° | 174.3° |
| H112 | C11 | C10 | H101 | 171.1° | 64.8° |
| H112 | C11 | C10 | H102 | 52.1° | 55.3° |
| H101 | C10 | C9 | H91C | 36.0° | 64.5° |
| H101 | C10 | C9 | H92C | 154.5° | 56.6° |
| H102 | C10 | C9 | H91C | 83.0° | 175.4° |
| H102 | C10 | C9 | H92C | 35.5° | 63.5° |
| H3 | C3 | C2 | HB | 0.1° | 0.0° |
| HB | C2 | C1 | H1 | 0.1° | 0.1° |
| H1 | C1 | C6 | H6 | 0.2° | 0.1° |
