X0B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C19 | sing | 1.35Å | 1.25Å | |
| C19 | O | doub | 1.22Å | 1.24Å | |
| C19 | C18 | sing | 1.47Å | 1.48Å | |
| C18 | N3 | sing | 1.33Å | 1.35Å | Aromatic |
| C18 | C20 | doub | 1.36Å | 1.39Å | Aromatic |
| N3 | C17 | doub | 1.30Å | 1.34Å | Aromatic |
| C20 | C21 | sing | 1.51Å | 1.51Å | |
| C20 | S1 | sing | 1.71Å | 1.74Å | Aromatic |
| C21 | C22 | sing | 1.53Å | 1.53Å | |
| C22 | C23 | sing | 1.53Å | 1.52Å | |
| C23 | O24 | sing | 1.43Å | 1.43Å | |
| O24 | C25 | sing | 1.36Å | 1.37Å | |
| C25 | C30 | sing | 1.39Å | 1.39Å | Aromatic |
| C25 | C26 | doub | 1.39Å | 1.39Å | Aromatic |
| C30 | C29 | doub | 1.38Å | 1.39Å | Aromatic |
| C29 | C28 | sing | 1.38Å | 1.39Å | Aromatic |
| C28 | C31 | sing | 1.51Å | 1.51Å | |
| C28 | C27 | doub | 1.38Å | 1.40Å | Aromatic |
| C31 | N4 | sing | 1.47Å | 1.45Å | |
| C27 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| S1 | C17 | sing | 1.76Å | 1.75Å | Aromatic |
| C17 | C14 | sing | 1.48Å | 1.39Å | |
| C14 | C15 | sing | 1.40Å | 1.39Å | Aromatic |
| C14 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.51Å | 1.51Å | |
| C11 | C12 | doub | 1.40Å | 1.38Å | Aromatic |
| C10 | C9 | sing | 1.53Å | 1.52Å | |
| C9 | C8 | sing | 1.53Å | 1.53Å | |
| C8 | C7 | sing | 1.51Å | 1.51Å | |
| C13 | C12 | sing | 1.39Å | 1.38Å | Aromatic |
| C12 | C7 | sing | 1.48Å | 1.50Å | |
| C7 | N2 | doub | 1.30Å | 1.27Å | |
| N2 | N1 | sing | 1.40Å | 1.32Å | |
| N1 | C6 | sing | 1.38Å | 1.35Å | |
| C6 | S | sing | 1.76Å | 1.74Å | Aromatic |
| C6 | N | doub | 1.29Å | 1.35Å | Aromatic |
| S | C3 | sing | 1.76Å | 1.70Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C | sing | 1.39Å | 1.40Å | Aromatic |
| N | C4 | sing | 1.35Å | 1.36Å | Aromatic |
| C4 | C5 | sing | 1.41Å | 1.39Å | Aromatic |
| C5 | C | doub | 1.37Å | 1.39Å | Aromatic |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| 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 | |
| C30 | H30 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C29 | H29 | sing | 1.08Å | 1.08Å | |
| C31 | H311 | sing | 1.09Å | 1.10Å | |
| C31 | H312 | sing | 1.09Å | 1.10Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| N4 | H41N | sing | 1.01Å | 1.00Å | |
| N4 | H42N | sing | 1.01Å | 1.00Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| 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 | |
| C8 | H81C | sing | 1.09Å | 1.10Å | |
| C8 | H82C | sing | 1.09Å | 1.10Å | |
| N1 | HA | sing | 0.97Å | 1.00Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C1 | HB | sing | 1.08Å | 1.08Å | |
| C | H | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C19 | O | 122.7° | 120.0° |
| O1 | C19 | C18 | 115.4° | 120.0° |
| C19 | O1 | H1 | 109.5° | 117.0° |
| O | C19 | C18 | 121.9° | 120.0° |
| C19 | C18 | N3 | 122.0° | 122.6° |
| C19 | C18 | C20 | 124.6° | 122.5° |
| N3 | C18 | C20 | 113.4° | 114.9° |
| C18 | N3 | C17 | 113.1° | 115.9° |
| C18 | C20 | C21 | 134.4° | 125.5° |
| C18 | C20 | S1 | 111.7° | 109.0° |
| N3 | C17 | S1 | 113.8° | 109.6° |
| N3 | C17 | C14 | 126.7° | 125.2° |
| C21 | C20 | S1 | 113.8° | 125.5° |
| C20 | C21 | C22 | 109.0° | 109.5° |
| C20 | C21 | H211 | 109.6° | 109.4° |
| C20 | C21 | H212 | 109.6° | 109.5° |
| C20 | S1 | C17 | 88.1° | 90.6° |
| C21 | C22 | C23 | 110.7° | 109.5° |
| C22 | C21 | H211 | 109.6° | 109.4° |
| C22 | C21 | H212 | 109.6° | 109.5° |
| C21 | C22 | H221 | 109.2° | 109.5° |
| C21 | C22 | H222 | 109.1° | 109.5° |
| C22 | C23 | O24 | 109.6° | 109.5° |
| C23 | C22 | H221 | 109.1° | 109.5° |
| C23 | C22 | H222 | 109.2° | 109.5° |
| C22 | C23 | H231 | 109.4° | 109.5° |
| C22 | C23 | H232 | 109.4° | 109.4° |
| C23 | O24 | C25 | 122.5° | 117.0° |
| O24 | C23 | H231 | 109.4° | 109.5° |
| O24 | C23 | H232 | 109.5° | 109.5° |
| O24 | C25 | C30 | 119.3° | 120.1° |
| O24 | C25 | C26 | 120.7° | 120.0° |
| C30 | C25 | C26 | 120.0° | 119.9° |
| C25 | C30 | C29 | 120.4° | 120.0° |
| C25 | C30 | H30 | 119.8° | 120.0° |
| C25 | C26 | C27 | 119.4° | 120.0° |
| C25 | C26 | H26 | 120.3° | 120.0° |
| C30 | C29 | C28 | 119.8° | 120.0° |
| C29 | C30 | H30 | 119.8° | 120.1° |
| C30 | C29 | H29 | 120.1° | 120.0° |
| C29 | C28 | C31 | 119.8° | 119.9° |
| C29 | C28 | C27 | 119.8° | 120.1° |
| C28 | C29 | H29 | 120.1° | 119.9° |
| C31 | C28 | C27 | 120.4° | 120.0° |
| C28 | C31 | N4 | 110.4° | 109.5° |
| C28 | C31 | H311 | 109.3° | 109.5° |
| C28 | C31 | H312 | 109.3° | 109.5° |
| C28 | C27 | C26 | 120.6° | 120.0° |
| C28 | C27 | H27 | 119.7° | 120.0° |
| N4 | C31 | H311 | 109.2° | 109.4° |
| N4 | C31 | H312 | 109.2° | 109.5° |
| C31 | N4 | H41N | 109.5° | 111.0° |
| C31 | N4 | H42N | 109.5° | 111.0° |
| C27 | C26 | H26 | 120.3° | 120.0° |
| C26 | C27 | H27 | 119.7° | 120.0° |
| S1 | C17 | C14 | 119.5° | 125.2° |
| C17 | C14 | C15 | 116.3° | 120.2° |
| C17 | C14 | C13 | 123.6° | 120.2° |
| C15 | C14 | C13 | 120.1° | 119.6° |
| C14 | C15 | C16 | 120.9° | 120.3° |
| C14 | C15 | H15 | 119.6° | 119.9° |
| C14 | C13 | C12 | 119.0° | 119.7° |
| C14 | C13 | H13 | 120.5° | 120.1° |
| C15 | C16 | C11 | 118.9° | 120.6° |
| C16 | C15 | H15 | 119.6° | 119.8° |
| C15 | C16 | H16 | 120.6° | 119.7° |
| C16 | C11 | C10 | 119.6° | 119.0° |
| C16 | C11 | C12 | 120.5° | 119.5° |
| C11 | C16 | H16 | 120.5° | 119.7° |
| C10 | C11 | C12 | 120.0° | 121.5° |
| C11 | C10 | C9 | 108.7° | 111.3° |
| C11 | C10 | H101 | 109.7° | 109.0° |
| C11 | C10 | H102 | 109.7° | 109.1° |
| C11 | C12 | C13 | 120.7° | 120.3° |
| C11 | C12 | C7 | 119.7° | 120.1° |
| C10 | C9 | C8 | 112.2° | 109.4° |
| C9 | C10 | H101 | 109.6° | 109.1° |
| C9 | C10 | H102 | 109.6° | 109.2° |
| C10 | C9 | H91C | 108.8° | 109.4° |
| C10 | C9 | H92C | 108.8° | 109.5° |
| C9 | C8 | C7 | 110.1° | 107.4° |
| C8 | C9 | H91C | 108.8° | 109.5° |
| C8 | C9 | H92C | 108.8° | 109.5° |
| C9 | C8 | H81C | 109.3° | 109.9° |
| C9 | C8 | H82C | 109.3° | 109.9° |
| C8 | C7 | C12 | 120.4° | 117.6° |
| C8 | C7 | N2 | 119.0° | 121.2° |
| C7 | C8 | H81C | 109.3° | 109.9° |
| C7 | C8 | H82C | 109.3° | 109.9° |
| C13 | C12 | C7 | 119.5° | 119.6° |
| C12 | C13 | H13 | 120.5° | 120.1° |
| C12 | C7 | N2 | 120.6° | 121.2° |
| C7 | N2 | N1 | 120.9° | 120.0° |
| N2 | N1 | C6 | 118.7° | 120.0° |
| N2 | N1 | HA | 120.7° | 120.0° |
| N1 | C6 | S | 120.1° | 124.9° |
| N1 | C6 | N | 121.5° | 124.8° |
| C6 | N1 | HA | 120.7° | 120.0° |
| S | C6 | N | 118.4° | 110.3° |
| C6 | S | C3 | 83.5° | 90.5° |
| C6 | N | C4 | 110.4° | 117.9° |
| S | C3 | C2 | 120.6° | 131.2° |
| S | C3 | C4 | 118.7° | 108.4° |
| C2 | C3 | C4 | 120.7° | 120.4° |
| C3 | C2 | C1 | 119.0° | 120.2° |
| C3 | C2 | H2 | 120.5° | 120.0° |
| C3 | C4 | N | 109.1° | 112.9° |
| C3 | C4 | C5 | 120.1° | 118.4° |
| C2 | C1 | C | 120.5° | 120.0° |
| C1 | C2 | H2 | 120.5° | 119.8° |
| C2 | C1 | HB | 119.8° | 120.0° |
| C1 | C | C5 | 120.0° | 120.6° |
| C | C1 | HB | 119.8° | 120.0° |
| C1 | C | H | 120.0° | 119.7° |
| N | C4 | C5 | 130.8° | 128.7° |
| C4 | C5 | C | 119.7° | 120.5° |
| C4 | C5 | H5 | 120.2° | 119.8° |
| C5 | C | H | 120.0° | 119.7° |
| C | C5 | H5 | 120.1° | 119.7° |
| H211 | C21 | H212 | 109.5° | 109.5° |
| H221 | C22 | H222 | 109.5° | 109.4° |
| H231 | C23 | H232 | 109.5° | 109.5° |
| H311 | C31 | H312 | 109.5° | 109.5° |
| H41N | N4 | H42N | 109.5° | 111.0° |
| H101 | C10 | H102 | 109.5° | 109.1° |
| H91C | C9 | H92C | 109.5° | 109.5° |
| H81C | C8 | H82C | 109.5° | 109.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C19 | O | C18 | 179.8° | 179.9° |
| O1 | C19 | C18 | N3 | 14.0° | 0.1° |
| O1 | C19 | C18 | C20 | 164.4° | 179.8° |
| O | C19 | C18 | N3 | 166.2° | 180.0° |
| O | C19 | C18 | C20 | 15.5° | 0.2° |
| O | C19 | O1 | H1 | 0.0° | 0.0° |
| C19 | C18 | N3 | C20 | 178.5° | 179.8° |
| C19 | C18 | N3 | C17 | 179.4° | 179.9° |
| C19 | C18 | C20 | C21 | 2.4° | 0.1° |
| C19 | C18 | C20 | S1 | 178.9° | 180.0° |
| C18 | C19 | O1 | H1 | 179.8° | 179.9° |
| N3 | C18 | C20 | C21 | 179.2° | 179.8° |
| N3 | C18 | C20 | S1 | 0.4° | 0.2° |
| C18 | N3 | C17 | S1 | 0.9° | 0.1° |
| C18 | N3 | C17 | C14 | 179.3° | 180.0° |
| C20 | C18 | N3 | C17 | 0.8° | 0.2° |
| C18 | C20 | C21 | S1 | 178.7° | 180.0° |
| C18 | C20 | C21 | C22 | 78.2° | 90.1° |
| C18 | C20 | S1 | C17 | 0.0° | 0.1° |
| C18 | C20 | C21 | H211 | 161.8° | 150.0° |
| C18 | C20 | C21 | H212 | 41.7° | 30.0° |
| N3 | C17 | S1 | C20 | 0.5° | 0.0° |
| N3 | C17 | S1 | C14 | 178.5° | 179.9° |
| N3 | C17 | C14 | C15 | 13.3° | 180.0° |
| N3 | C17 | C14 | C13 | 166.6° | 0.3° |
| C20 | C21 | C22 | H211 | 119.9° | 119.9° |
| C20 | C21 | C22 | H212 | 119.9° | 120.1° |
| C20 | C21 | C22 | C23 | 150.4° | 180.0° |
| C21 | C20 | S1 | C17 | 179.0° | 179.9° |
| C20 | C21 | H211 | H212 | 120.2° | 120.1° |
| C20 | C21 | C22 | H221 | 30.3° | 60.0° |
| C20 | C21 | C22 | H222 | 89.4° | 59.9° |
| S1 | C20 | C21 | C22 | 100.5° | 90.0° |
| C20 | S1 | C17 | C14 | 179.1° | 179.9° |
| S1 | C20 | C21 | H211 | 19.4° | 30.0° |
| S1 | C20 | C21 | H212 | 139.6° | 150.0° |
| C21 | C22 | C23 | H221 | 120.2° | 120.0° |
| C21 | C22 | C23 | H222 | 120.2° | 120.0° |
| C21 | C22 | C23 | O24 | 53.0° | 180.0° |
| C22 | C21 | H211 | H212 | 120.2° | 120.0° |
| C21 | C22 | H221 | H222 | 119.4° | 119.9° |
| C21 | C22 | C23 | H231 | 67.1° | 60.0° |
| C21 | C22 | C23 | H232 | 173.0° | 60.0° |
| C22 | C23 | O24 | H231 | 120.0° | 120.0° |
| C22 | C23 | O24 | H232 | 120.0° | 120.0° |
| C22 | C23 | O24 | C25 | 175.9° | 180.0° |
| C23 | C22 | C21 | H211 | 89.7° | 60.0° |
| C23 | C22 | C21 | H212 | 30.5° | 60.0° |
| C23 | C22 | H221 | H222 | 119.4° | 120.0° |
| C22 | C23 | H231 | H232 | 119.9° | 120.0° |
| C23 | O24 | C25 | C30 | 169.9° | 180.0° |
| C23 | O24 | C25 | C26 | 10.0° | 0.2° |
| O24 | C23 | C22 | H221 | 173.2° | 60.0° |
| O24 | C23 | C22 | H222 | 67.2° | 60.0° |
| O24 | C23 | H231 | H232 | 119.9° | 120.0° |
| O24 | C25 | C30 | C26 | 179.8° | 179.8° |
| O24 | C25 | C30 | C29 | 179.9° | 180.0° |
| O24 | C25 | C26 | C27 | 179.9° | 179.7° |
| C25 | O24 | C23 | H231 | 64.0° | 60.0° |
| C25 | O24 | C23 | H232 | 55.9° | 60.0° |
| O24 | C25 | C30 | H30 | 0.1° | 0.1° |
| O24 | C25 | C26 | H26 | 0.1° | 0.0° |
| C25 | C30 | C29 | H30 | 180.0° | 179.9° |
| C25 | C30 | C29 | C28 | 0.0° | 0.1° |
| C30 | C25 | C26 | C27 | 0.1° | 0.5° |
| C30 | C25 | C26 | H26 | 179.9° | 179.7° |
| C25 | C30 | C29 | H29 | 180.0° | 180.0° |
| C26 | C25 | C30 | C29 | 0.1° | 0.2° |
| C25 | C26 | C27 | C28 | 0.0° | 0.5° |
| C25 | C26 | C27 | H26 | 180.0° | 179.8° |
| C26 | C25 | C30 | H30 | 179.9° | 179.7° |
| C25 | C26 | C27 | H27 | 180.0° | 179.7° |
| C30 | C29 | C28 | H29 | 180.0° | 180.0° |
| C30 | C29 | C28 | C31 | 179.8° | 180.0° |
| C30 | C29 | C28 | C27 | 0.1° | 0.1° |
| C29 | C28 | C31 | C27 | 179.9° | 179.9° |
| C29 | C28 | C31 | N4 | 152.5° | 90.0° |
| C29 | C28 | C27 | C26 | 0.1° | 0.2° |
| C28 | C29 | C30 | H30 | 180.0° | 180.0° |
| C29 | C28 | C31 | H311 | 32.4° | 150.1° |
| C29 | C28 | C31 | H312 | 87.4° | 30.0° |
| C29 | C28 | C27 | H27 | 179.9° | 180.0° |
| C28 | C31 | N4 | H311 | 120.1° | 120.0° |
| C28 | C31 | N4 | H312 | 120.2° | 120.1° |
| C31 | C28 | C27 | C26 | 179.9° | 179.7° |
| C31 | C28 | C29 | H29 | 0.2° | 0.0° |
| C28 | C31 | H311 | H312 | 119.6° | 120.1° |
| C31 | C28 | C27 | H27 | 0.1° | 0.1° |
| C28 | C31 | N4 | H41N | 180.0° | 180.0° |
| C28 | C31 | N4 | H42N | 60.0° | 56.1° |
| C27 | C28 | C31 | N4 | 27.6° | 89.9° |
| C28 | C27 | C26 | H27 | 180.0° | 179.8° |
| C28 | C27 | C26 | H26 | 180.0° | 179.8° |
| C27 | C28 | C29 | H29 | 179.9° | 179.9° |
| C27 | C28 | C31 | H311 | 147.7° | 30.0° |
| C27 | C28 | C31 | H312 | 92.6° | 150.1° |
| N4 | C31 | H311 | H312 | 119.6° | 120.0° |
| C31 | N4 | H41N | H42N | 120.0° | 123.9° |
| S1 | C17 | C14 | C15 | 165.1° | 0.1° |
| S1 | C17 | C14 | C13 | 15.1° | 179.9° |
| C17 | C14 | C15 | C13 | 179.9° | 179.7° |
| C17 | C14 | C15 | C16 | 179.9° | 179.9° |
| C17 | C14 | C13 | C12 | 179.7° | 179.7° |
| C17 | C14 | C15 | H15 | 0.0° | 0.1° |
| C17 | C14 | C13 | H13 | 0.3° | 0.1° |
| C14 | C15 | C16 | H15 | 180.0° | 179.9° |
| C14 | C15 | C16 | C11 | 0.3° | 0.0° |
| C15 | C14 | C13 | C12 | 0.1° | 0.5° |
| C15 | C14 | C13 | H13 | 179.9° | 179.8° |
| C14 | C15 | C16 | H16 | 179.7° | 179.9° |
| C13 | C14 | C15 | C16 | 0.2° | 0.3° |
| C14 | C13 | C12 | C11 | 0.4° | 0.4° |
| C14 | C13 | C12 | H13 | 180.0° | 179.7° |
| C14 | C13 | C12 | C7 | 179.0° | 179.8° |
| C13 | C14 | C15 | H15 | 179.8° | 179.6° |
| C15 | C16 | C11 | H16 | 180.0° | 179.9° |
| C15 | C16 | C11 | C10 | 179.9° | 179.7° |
| C15 | C16 | C11 | C12 | 0.0° | 0.2° |
| C16 | C11 | C10 | C12 | 179.9° | 179.9° |
| C16 | C11 | C10 | C9 | 144.8° | 157.3° |
| C16 | C11 | C12 | C13 | 0.3° | 0.0° |
| C16 | C11 | C12 | C7 | 179.0° | 179.4° |
| C11 | C16 | C15 | H15 | 179.8° | 180.0° |
| C16 | C11 | C10 | H101 | 24.9° | 82.3° |
| C16 | C11 | C10 | H102 | 95.4° | 36.8° |
| C11 | C10 | C9 | H101 | 119.9° | 120.4° |
| C11 | C10 | C9 | H102 | 119.9° | 120.5° |
| C11 | C10 | C9 | C8 | 61.7° | 54.8° |
| C10 | C11 | C12 | C13 | 179.7° | 179.9° |
| C10 | C11 | C12 | C7 | 1.1° | 0.7° |
| C10 | C11 | C16 | H16 | 0.1° | 0.2° |
| C11 | C10 | H101 | H102 | 120.4° | 119.1° |
| C11 | C10 | C9 | H91C | 58.6° | 174.8° |
| C11 | C10 | C9 | H92C | 177.8° | 65.2° |
| C12 | C11 | C10 | C9 | 35.2° | 22.9° |
| C11 | C12 | C7 | C8 | 13.4° | 11.4° |
| C11 | C12 | C13 | C7 | 178.6° | 179.4° |
| C11 | C12 | C7 | N2 | 164.6° | 168.5° |
| C11 | C12 | C13 | H13 | 179.6° | 180.0° |
| C12 | C11 | C16 | H16 | 180.0° | 179.9° |
| C12 | C11 | C10 | H101 | 155.0° | 97.6° |
| C12 | C11 | C10 | H102 | 84.7° | 143.4° |
| C10 | C9 | C8 | H91C | 120.4° | 119.9° |
| C10 | C9 | C8 | H92C | 120.4° | 120.0° |
| C10 | C9 | C8 | C7 | 50.0° | 64.0° |
| C9 | C10 | H101 | H102 | 120.3° | 119.2° |
| C10 | C9 | H91C | H92C | 118.7° | 120.0° |
| C10 | C9 | C8 | H81C | 170.2° | 55.5° |
| C10 | C9 | C8 | H82C | 70.0° | 176.5° |
| C9 | C8 | C7 | H81C | 120.1° | 119.5° |
| C9 | C8 | C7 | H82C | 120.1° | 119.5° |
| C9 | C8 | C7 | C12 | 12.6° | 42.5° |
| C9 | C8 | C7 | N2 | 169.4° | 137.5° |
| C8 | C9 | C10 | H101 | 178.4° | 65.6° |
| C8 | C9 | C10 | H102 | 58.1° | 175.3° |
| C8 | C9 | H91C | H92C | 118.7° | 120.1° |
| C9 | C8 | H81C | H82C | 119.7° | 121.0° |
| C8 | C7 | C12 | C13 | 167.9° | 169.1° |
| C8 | C7 | C12 | N2 | 178.0° | 180.0° |
| C8 | C7 | N2 | N1 | 1.1° | 0.0° |
| C7 | C8 | C9 | H91C | 70.4° | 176.1° |
| C7 | C8 | C9 | H92C | 170.5° | 56.0° |
| C7 | C8 | H81C | H82C | 119.7° | 121.0° |
| C13 | C12 | C7 | N2 | 14.1° | 10.9° |
| C12 | C7 | N2 | N1 | 179.1° | 180.0° |
| C7 | C12 | C13 | H13 | 1.0° | 0.5° |
| C12 | C7 | C8 | H81C | 132.7° | 77.1° |
| C12 | C7 | C8 | H82C | 107.5° | 161.9° |
| C7 | N2 | N1 | C6 | 161.6° | 180.0° |
| N2 | C7 | C8 | H81C | 49.3° | 103.0° |
| N2 | C7 | C8 | H82C | 70.5° | 18.0° |
| C7 | N2 | N1 | HA | 18.4° | 0.0° |
| N2 | N1 | C6 | HA | 180.0° | 180.0° |
| N2 | N1 | C6 | S | 3.6° | 180.0° |
| N2 | N1 | C6 | N | 176.7° | 0.3° |
| N1 | C6 | S | N | 179.8° | 179.7° |
| N1 | C6 | S | C3 | 179.7° | 180.0° |
| N1 | C6 | N | C4 | 180.0° | 179.8° |
| C6 | S | C3 | C2 | 179.9° | 180.0° |
| C6 | S | C3 | C4 | 0.4° | 0.0° |
| S | C6 | N | C4 | 0.2° | 0.5° |
| S | C6 | N1 | HA | 176.4° | 0.0° |
| N | C6 | S | C3 | 0.1° | 0.3° |
| C6 | N | C4 | C3 | 0.5° | 0.5° |
| C6 | N | C4 | C5 | 179.9° | 179.8° |
| N | C6 | N1 | HA | 3.3° | 179.7° |
| S | C3 | C2 | C4 | 179.5° | 180.0° |
| S | C3 | C2 | C1 | 179.8° | 180.0° |
| S | C3 | C4 | N | 0.6° | 0.3° |
| S | C3 | C4 | C5 | 179.7° | 179.9° |
| S | C3 | C2 | H2 | 0.2° | 0.0° |
| C3 | C2 | C1 | H2 | 180.0° | 179.9° |
| C3 | C2 | C1 | C | 0.4° | 0.1° |
| C2 | C3 | C4 | N | 179.9° | 179.8° |
| C2 | C3 | C4 | C5 | 0.3° | 0.1° |
| C3 | C2 | C1 | HB | 179.6° | 179.9° |
| C4 | C3 | C2 | C1 | 0.4° | 0.0° |
| C3 | C4 | N | C5 | 179.6° | 179.7° |
| C3 | C4 | C5 | C | 0.2° | 0.1° |
| C4 | C3 | C2 | H2 | 179.7° | 180.0° |
| C3 | C4 | C5 | H5 | 179.8° | 179.9° |
| C2 | C1 | C | HB | 180.0° | 179.9° |
| C2 | C1 | C | C5 | 0.4° | 0.1° |
| C2 | C1 | C | H | 179.6° | 180.0° |
| C1 | C | C5 | C4 | 0.3° | 0.1° |
| C1 | C | C5 | H | 180.0° | 179.9° |
| C | C1 | C2 | H2 | 179.6° | 180.0° |
| C1 | C | C5 | H5 | 179.7° | 179.9° |
| N | C4 | C5 | C | 179.8° | 179.8° |
| N | C4 | C5 | H5 | 0.2° | 0.3° |
| C4 | C5 | C | H5 | 180.0° | 180.0° |
| C4 | C5 | C | H | 179.7° | 180.0° |
| C5 | C | C1 | HB | 179.6° | 180.0° |
| H211 | C21 | C22 | H221 | 150.2° | 179.9° |
| H211 | C21 | C22 | H222 | 30.6° | 60.0° |
| H212 | C21 | C22 | H221 | 89.7° | 60.1° |
| H212 | C21 | C22 | H222 | 150.7° | NaN° |
| H221 | C22 | C23 | H231 | 53.1° | 180.0° |
| H221 | C22 | C23 | H232 | 66.8° | 60.0° |
| H222 | C22 | C23 | H231 | 172.7° | 60.0° |
| H222 | C22 | C23 | H232 | 52.8° | 180.0° |
| H30 | C30 | C29 | H29 | 0.0° | 0.0° |
| H26 | C26 | C27 | H27 | 0.0° | 0.1° |
| H311 | C31 | N4 | H41N | 59.8° | 60.0° |
| H311 | C31 | N4 | H42N | 179.9° | 176.0° |
| H312 | C31 | N4 | H41N | 59.9° | 59.9° |
| H312 | C31 | N4 | H42N | 60.2° | 64.0° |
| H15 | C15 | C16 | H16 | 0.3° | 0.1° |
| H101 | C10 | C9 | H91C | 61.2° | 54.4° |
| H101 | C10 | C9 | H92C | 57.9° | 174.4° |
| H102 | C10 | C9 | H91C | 178.5° | 64.8° |
| H102 | C10 | C9 | H92C | 62.3° | 55.3° |
| H91C | C9 | C8 | H81C | 49.7° | 64.4° |
| H91C | C9 | C8 | H82C | 169.6° | 56.6° |
| H92C | C9 | C8 | H81C | 69.4° | 175.4° |
| H92C | C9 | C8 | H82C | 50.4° | 63.5° |
| H2 | C2 | C1 | HB | 0.4° | 0.1° |
| HB | C1 | C | H | 0.4° | 0.1° |
| H | C | C5 | H5 | 0.3° | 0.0° |
