1N1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.37Å | 1.33Å | Aromatic |
| C1 | N1 | sing | 1.31Å | 1.47Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | C3 | sing | 1.46Å | 1.49Å | |
| C2 | S | sing | 1.76Å | 1.71Å | Aromatic |
| C3 | N2 | sing | 1.35Å | 1.33Å | |
| C3 | O | doub | 1.22Å | 1.23Å | |
| N6 | C20 | sing | 1.47Å | 1.47Å | |
| N6 | C17 | sing | 1.47Å | 1.48Å | |
| N6 | C18 | sing | 1.47Å | 1.47Å | |
| C7 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | C10 | sing | 1.51Å | 1.50Å | |
| C9 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H103 | sing | 1.09Å | 1.10Å | |
| C11 | C12 | sing | 1.39Å | 1.41Å | Aromatic |
| C11 | N | sing | 1.39Å | 1.37Å | |
| C11 | N4 | doub | 1.33Å | 1.35Å | Aromatic |
| C12 | C13 | doub | 1.39Å | 1.41Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | N3 | sing | 1.33Å | 1.37Å | Aromatic |
| C13 | N5 | sing | 1.39Å | 1.45Å | |
| C14 | C15 | sing | 1.51Å | 1.50Å | |
| C14 | N3 | doub | 1.32Å | 1.35Å | Aromatic |
| C14 | N4 | sing | 1.32Å | 1.33Å | Aromatic |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C15 | H153 | sing | 1.09Å | 1.10Å | |
| C16 | N5 | sing | 1.47Å | 1.48Å | |
| C16 | C17 | sing | 1.53Å | 1.55Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C19 | N5 | sing | 1.47Å | 1.47Å | |
| C19 | C18 | sing | 1.53Å | 1.53Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C20 | C21 | sing | 1.53Å | 1.55Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C21 | O1 | sing | 1.43Å | 1.42Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| N | C | sing | 1.38Å | 1.37Å | |
| N | HN | sing | 0.97Å | 1.00Å | |
| C | N1 | doub | 1.30Å | 1.35Å | Aromatic |
| C | S | sing | 1.71Å | 1.76Å | Aromatic |
| N2 | C4 | sing | 1.40Å | 1.36Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| C4 | C5 | sing | 1.39Å | 1.41Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | CL | sing | 1.74Å | 1.72Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | N1 | 110.6° | 114.0° |
| C2 | C1 | H1 | 124.7° | 123.0° |
| C1 | C2 | C3 | 128.5° | 126.1° |
| C1 | C2 | S | 113.6° | 107.8° |
| N1 | C1 | H1 | 124.7° | 123.0° |
| C1 | N1 | C | 114.4° | 117.3° |
| C3 | C2 | S | 117.9° | 126.1° |
| C2 | C3 | N2 | 122.7° | 120.0° |
| C2 | C3 | O | 113.8° | 120.0° |
| C2 | S | C | 92.2° | 90.4° |
| N2 | C3 | O | 123.5° | 120.0° |
| C3 | N2 | C4 | 121.7° | 119.9° |
| C3 | N2 | HN2 | 119.1° | 120.0° |
| C20 | N6 | C17 | 110.5° | 111.0° |
| C20 | N6 | C18 | 107.8° | 111.0° |
| N6 | C20 | C21 | 116.0° | 109.4° |
| N6 | C20 | H201 | 107.4° | 109.4° |
| N6 | C20 | H202 | 107.3° | 109.5° |
| C17 | N6 | C18 | 114.3° | 110.8° |
| N6 | C17 | C16 | 114.1° | 109.4° |
| N6 | C17 | H171 | 108.0° | 109.5° |
| N6 | C17 | H172 | 107.9° | 109.5° |
| N6 | C18 | C19 | 109.7° | 109.4° |
| N6 | C18 | H181 | 109.4° | 109.5° |
| N6 | C18 | H182 | 109.4° | 109.4° |
| C8 | C7 | C6 | 120.7° | 120.2° |
| C8 | C7 | H7 | 119.6° | 119.9° |
| C7 | C8 | C9 | 120.7° | 120.1° |
| C7 | C8 | H8 | 119.6° | 119.9° |
| C6 | C7 | H7 | 119.6° | 119.9° |
| C7 | C6 | C5 | 117.9° | 120.0° |
| C7 | C6 | H6 | 121.1° | 120.0° |
| C9 | C8 | H8 | 119.6° | 120.0° |
| C8 | C9 | C10 | 119.1° | 120.0° |
| C8 | C9 | C4 | 119.7° | 119.9° |
| C10 | C9 | C4 | 121.1° | 120.1° |
| C9 | C10 | H101 | 109.5° | 109.5° |
| C9 | C10 | H102 | 109.5° | 109.5° |
| C9 | C10 | H103 | 109.5° | 109.5° |
| C9 | C4 | N2 | 119.7° | 120.0° |
| C9 | C4 | C5 | 118.6° | 119.8° |
| H101 | C10 | H102 | 109.4° | 109.5° |
| H101 | C10 | H103 | 109.5° | 109.5° |
| H102 | C10 | H103 | 109.4° | 109.5° |
| C12 | C11 | N | 118.5° | 120.5° |
| C12 | C11 | N4 | 121.2° | 119.0° |
| C11 | C12 | C13 | 116.5° | 118.3° |
| C11 | C12 | H12 | 121.8° | 120.8° |
| N | C11 | N4 | 120.3° | 120.5° |
| C11 | N | C | 129.3° | 120.0° |
| C11 | N | HN | 115.4° | 120.0° |
| C11 | N4 | C14 | 119.9° | 120.9° |
| C13 | C12 | H12 | 121.7° | 120.9° |
| C12 | C13 | N3 | 120.4° | 119.0° |
| C12 | C13 | N5 | 121.0° | 120.5° |
| N3 | C13 | N5 | 118.6° | 120.5° |
| C13 | N3 | C14 | 119.1° | 120.8° |
| C13 | N5 | C16 | 121.8° | 111.0° |
| C13 | N5 | C19 | 122.9° | 111.0° |
| C15 | C14 | N3 | 120.1° | 119.0° |
| C15 | C14 | N4 | 116.9° | 119.1° |
| C14 | C15 | H151 | 109.5° | 109.4° |
| C14 | C15 | H152 | 109.5° | 109.4° |
| C14 | C15 | H153 | 109.5° | 109.5° |
| N3 | C14 | N4 | 122.9° | 121.9° |
| H151 | C15 | H152 | 109.4° | 109.5° |
| H151 | C15 | H153 | 109.5° | 109.5° |
| H152 | C15 | H153 | 109.5° | 109.5° |
| N5 | C16 | C17 | 110.8° | 109.3° |
| N5 | C16 | H161 | 109.0° | 109.5° |
| N5 | C16 | H162 | 109.0° | 109.6° |
| C16 | N5 | C19 | 115.3° | 110.9° |
| C17 | C16 | H161 | 109.0° | 109.5° |
| C17 | C16 | H162 | 109.0° | 109.5° |
| C16 | C17 | H171 | 108.0° | 109.5° |
| C16 | C17 | H172 | 108.0° | 109.5° |
| H161 | C16 | H162 | 109.9° | 109.5° |
| N5 | C19 | C18 | 109.6° | 109.3° |
| N5 | C19 | H191 | 109.4° | 109.5° |
| N5 | C19 | H192 | 109.4° | 109.5° |
| C18 | C19 | H191 | 109.5° | 109.5° |
| C18 | C19 | H192 | 109.4° | 109.5° |
| C19 | C18 | H181 | 109.4° | 109.5° |
| C19 | C18 | H182 | 109.4° | 109.5° |
| H191 | C19 | H192 | 109.5° | 109.5° |
| C21 | C20 | H201 | 107.4° | 109.5° |
| C21 | C20 | H202 | 107.4° | 109.5° |
| C20 | C21 | O1 | 113.4° | 109.5° |
| C20 | C21 | H211 | 108.2° | 109.5° |
| C20 | C21 | H212 | 108.2° | 109.5° |
| H201 | C20 | H202 | 111.5° | 109.5° |
| O1 | C21 | H211 | 108.2° | 109.4° |
| O1 | C21 | H212 | 108.2° | 109.5° |
| C21 | O1 | HO1 | 109.5° | 114.0° |
| H211 | C21 | H212 | 110.7° | 109.5° |
| C | N | HN | 115.3° | 120.0° |
| N | C | N1 | 124.1° | 124.8° |
| N | C | S | 126.8° | 124.7° |
| N1 | C | S | 109.0° | 110.5° |
| C4 | N2 | HN2 | 119.2° | 120.1° |
| N2 | C4 | C5 | 121.7° | 120.1° |
| C4 | C5 | C6 | 122.2° | 120.0° |
| C4 | C5 | CL | 121.1° | 120.0° |
| C6 | C5 | CL | 116.6° | 120.0° |
| C5 | C6 | H6 | 121.1° | 120.0° |
| H171 | C17 | H172 | 111.0° | 109.5° |
| H181 | C18 | H182 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | N1 | H1 | 180.0° | 179.8° |
| C1 | C2 | C3 | S | 178.9° | 179.9° |
| C1 | C2 | C3 | N2 | 7.2° | 179.9° |
| C1 | C2 | C3 | O | 172.7° | 0.0° |
| C2 | C1 | N1 | C | 3.8° | 0.0° |
| C1 | C2 | S | C | 4.3° | 0.0° |
| N1 | C1 | C2 | C3 | 175.8° | 180.0° |
| N1 | C1 | C2 | S | 5.2° | 0.0° |
| C1 | N1 | C | N | 177.7° | 180.0° |
| C1 | N1 | C | S | 0.7° | 0.0° |
| H1 | C1 | C2 | C3 | 4.2° | 0.2° |
| H1 | C1 | C2 | S | 174.8° | 179.8° |
| H1 | C1 | N1 | C | 176.2° | 179.8° |
| C2 | C3 | N2 | O | 179.8° | 179.9° |
| C3 | C2 | S | C | 176.7° | 180.0° |
| C2 | C3 | N2 | C4 | 171.9° | 174.5° |
| C2 | C3 | N2 | HN2 | 8.1° | 5.4° |
| S | C2 | C3 | N2 | 174.0° | 0.0° |
| S | C2 | C3 | O | 6.2° | 179.9° |
| C2 | S | C | N | 175.1° | 180.0° |
| C2 | S | C | N1 | 1.9° | 0.0° |
| C3 | N2 | C4 | C9 | 91.3° | 128.0° |
| C3 | N2 | C4 | HN2 | 180.0° | 180.0° |
| C3 | N2 | C4 | C5 | 91.8° | 52.0° |
| O | C3 | N2 | C4 | 7.9° | 5.5° |
| O | C3 | N2 | HN2 | 172.1° | 174.5° |
| C20 | N6 | C17 | C18 | 121.8° | 123.8° |
| C20 | N6 | C17 | C16 | 169.9° | 176.8° |
| C20 | N6 | C18 | C19 | 178.3° | 176.8° |
| N6 | C20 | C21 | H201 | 120.0° | 119.9° |
| N6 | C20 | C21 | H202 | 120.0° | 120.1° |
| N6 | C20 | H201 | H202 | 117.3° | 120.0° |
| N6 | C20 | C21 | O1 | 7.4° | 64.4° |
| N6 | C20 | C21 | H211 | 112.6° | 175.6° |
| N6 | C20 | C21 | H212 | 127.4° | 55.6° |
| C20 | N6 | C17 | H171 | 70.1° | 56.9° |
| C20 | N6 | C17 | H172 | 49.9° | 63.2° |
| C20 | N6 | C18 | H181 | 58.2° | 63.2° |
| C20 | N6 | C18 | H182 | 61.8° | 56.9° |
| N6 | C17 | C16 | N5 | 43.0° | 58.4° |
| N6 | C17 | C16 | H171 | 120.0° | 120.0° |
| N6 | C17 | C16 | H172 | 120.0° | 120.0° |
| N6 | C17 | C16 | H161 | 163.0° | 178.4° |
| N6 | C17 | C16 | H162 | 77.0° | 61.6° |
| C17 | N6 | C18 | C19 | 54.9° | 59.3° |
| C17 | N6 | C20 | C21 | 160.6° | 75.9° |
| C17 | N6 | C20 | H201 | 79.4° | 164.1° |
| C17 | N6 | C20 | H202 | 40.6° | 44.1° |
| N6 | C17 | H171 | H172 | 118.1° | 120.1° |
| C17 | N6 | C18 | H181 | 65.1° | 60.7° |
| C17 | N6 | C18 | H182 | 174.9° | 179.2° |
| C18 | N6 | C17 | C16 | 48.1° | 59.3° |
| N6 | C18 | C19 | N5 | 58.2° | 58.4° |
| N6 | C18 | C19 | H181 | 120.0° | 120.0° |
| N6 | C18 | C19 | H182 | 120.0° | 119.9° |
| N6 | C18 | C19 | H191 | 61.8° | 61.5° |
| N6 | C18 | C19 | H192 | 178.2° | 178.4° |
| C18 | N6 | C20 | C21 | 73.8° | 160.4° |
| C18 | N6 | C20 | H201 | 46.2° | 40.4° |
| C18 | N6 | C20 | H202 | 166.2° | 79.6° |
| C18 | N6 | C17 | H171 | 168.1° | 179.3° |
| C18 | N6 | C17 | H172 | 71.9° | 60.6° |
| N6 | C18 | H181 | H182 | 119.9° | 120.0° |
| C8 | C7 | C6 | H7 | 180.0° | 179.7° |
| C7 | C8 | C9 | H8 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 177.0° | 180.0° |
| C7 | C8 | C9 | C4 | 1.3° | 0.0° |
| C8 | C7 | C6 | C5 | 1.9° | 0.0° |
| C8 | C7 | C6 | H6 | 178.1° | 179.9° |
| C6 | C7 | C8 | C9 | 3.3° | 0.0° |
| C6 | C7 | C8 | H8 | 176.7° | 180.0° |
| C7 | C6 | C5 | C4 | 1.4° | 0.0° |
| C7 | C6 | C5 | H6 | 180.0° | 179.9° |
| C7 | C6 | C5 | CL | 177.4° | 180.0° |
| H7 | C7 | C8 | C9 | 176.7° | 179.7° |
| H7 | C7 | C8 | H8 | 3.3° | 0.4° |
| H7 | C7 | C6 | C5 | 178.1° | 179.7° |
| H7 | C7 | C6 | H6 | 1.9° | 0.3° |
| C8 | C9 | C10 | C4 | 178.3° | 180.0° |
| C8 | C9 | C10 | H101 | 90.8° | 90.0° |
| C8 | C9 | C10 | H102 | 149.2° | 150.0° |
| C8 | C9 | C10 | H103 | 29.2° | 30.0° |
| C8 | C9 | C4 | N2 | 175.1° | 180.0° |
| C8 | C9 | C4 | C5 | 1.9° | 0.0° |
| H8 | C8 | C9 | C10 | 3.0° | 0.0° |
| H8 | C8 | C9 | C4 | 178.7° | 180.0° |
| C9 | C10 | H101 | H102 | 120.0° | 120.0° |
| C9 | C10 | H101 | H103 | 120.0° | 120.0° |
| C9 | C10 | H102 | H103 | 120.0° | 120.0° |
| C10 | C9 | C4 | N2 | 3.3° | 0.1° |
| C10 | C9 | C4 | C5 | 179.8° | 180.0° |
| C4 | C9 | C10 | H101 | 90.8° | 90.0° |
| C4 | C9 | C10 | H102 | 29.2° | 30.0° |
| C4 | C9 | C10 | H103 | 149.1° | 150.0° |
| C9 | C4 | N2 | C5 | 176.8° | 180.0° |
| C9 | C4 | N2 | HN2 | 88.7° | 52.0° |
| C9 | C4 | C5 | C6 | 3.3° | 0.0° |
| C9 | C4 | C5 | CL | 175.5° | 180.0° |
| H101 | C10 | H102 | H103 | 120.0° | 120.0° |
| C12 | C11 | N | N4 | 179.8° | 179.8° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | N3 | 0.1° | 0.0° |
| C11 | C12 | C13 | N5 | 178.2° | 180.0° |
| C12 | C11 | N4 | C14 | 0.8° | 0.5° |
| C12 | C11 | N | C | 177.6° | 174.6° |
| C12 | C11 | N | HN | 2.4° | 5.4° |
| N | C11 | C12 | C13 | 180.0° | 180.0° |
| N | C11 | C12 | H12 | 0.0° | 0.1° |
| N | C11 | N4 | C14 | 179.4° | 179.7° |
| C11 | N | C | HN | 180.0° | 180.0° |
| C11 | N | C | N1 | 178.2° | 5.4° |
| C11 | N | C | S | 1.7° | 174.6° |
| N4 | C11 | C12 | C13 | 0.2° | 0.2° |
| N4 | C11 | C12 | H12 | 179.8° | 179.7° |
| C11 | N4 | C14 | C15 | 176.1° | 179.8° |
| C11 | N4 | C14 | N3 | 1.2° | 0.5° |
| N4 | C11 | N | C | 2.5° | 5.6° |
| N4 | C11 | N | HN | 177.4° | 174.4° |
| C12 | C13 | N3 | N5 | 178.2° | 180.0° |
| C12 | C13 | N3 | C14 | 0.3° | 0.0° |
| C12 | C13 | N5 | C16 | 179.5° | 180.0° |
| C12 | C13 | N5 | C19 | 0.5° | 56.2° |
| H12 | C12 | C13 | N3 | 179.9° | 180.0° |
| H12 | C12 | C13 | N5 | 1.8° | 0.1° |
| C13 | N3 | C14 | C15 | 176.3° | 180.0° |
| C13 | N3 | C14 | N4 | 0.9° | 0.3° |
| N3 | C13 | N5 | C16 | 1.3° | 0.0° |
| N3 | C13 | N5 | C19 | 178.7° | 123.8° |
| N5 | C13 | N3 | C14 | 177.9° | 180.0° |
| C13 | N5 | C16 | C19 | 180.0° | 123.8° |
| C13 | N5 | C16 | C17 | 130.6° | 176.8° |
| C13 | N5 | C16 | H161 | 10.7° | 56.9° |
| C13 | N5 | C16 | H162 | 109.4° | 63.2° |
| C13 | N5 | C19 | C18 | 122.3° | 176.8° |
| C13 | N5 | C19 | H191 | 117.7° | 63.2° |
| C13 | N5 | C19 | H192 | 2.2° | 56.9° |
| C15 | C14 | N3 | N4 | 177.2° | 179.7° |
| C14 | C15 | H151 | H152 | 120.0° | 120.0° |
| C14 | C15 | H151 | H153 | 120.0° | 120.0° |
| C14 | C15 | H152 | H153 | 120.0° | 120.0° |
| N3 | C14 | C15 | H151 | 0.0° | 90.0° |
| N3 | C14 | C15 | H152 | 120.0° | 150.0° |
| N3 | C14 | C15 | H153 | 120.0° | 30.0° |
| N4 | C14 | C15 | H151 | 177.4° | 90.3° |
| N4 | C14 | C15 | H152 | 62.7° | 29.7° |
| N4 | C14 | C15 | H153 | 57.3° | 149.7° |
| H151 | C15 | H152 | H153 | 120.0° | 120.1° |
| N5 | C16 | C17 | H161 | 120.0° | 119.9° |
| N5 | C16 | C17 | H162 | 120.0° | 120.0° |
| N5 | C16 | H161 | H162 | 119.5° | 120.1° |
| C16 | N5 | C19 | C18 | 57.7° | 59.4° |
| C16 | N5 | C19 | H191 | 62.3° | 60.6° |
| C16 | N5 | C19 | H192 | 177.7° | 179.3° |
| N5 | C16 | C17 | H171 | 163.0° | 178.4° |
| N5 | C16 | C17 | H172 | 77.0° | 61.5° |
| C17 | C16 | H161 | H162 | 119.5° | 120.0° |
| C17 | C16 | N5 | C19 | 49.3° | 59.4° |
| C16 | C17 | H171 | H172 | 118.1° | 120.0° |
| H161 | C16 | N5 | C19 | 169.3° | 179.3° |
| H161 | C16 | C17 | H171 | 77.0° | 61.7° |
| H161 | C16 | C17 | H172 | 43.0° | 58.4° |
| H162 | C16 | N5 | C19 | 70.7° | 60.6° |
| H162 | C16 | C17 | H171 | 43.0° | 58.4° |
| H162 | C16 | C17 | H172 | 163.0° | 178.4° |
| N5 | C19 | C18 | H191 | 120.0° | 120.0° |
| N5 | C19 | C18 | H192 | 120.0° | 120.0° |
| N5 | C19 | H191 | H192 | 119.9° | 120.1° |
| N5 | C19 | C18 | H181 | 61.8° | 61.5° |
| N5 | C19 | C18 | H182 | 178.2° | 178.3° |
| C18 | C19 | H191 | H192 | 119.9° | 120.0° |
| C19 | C18 | H181 | H182 | 119.9° | 120.1° |
| H191 | C19 | C18 | H181 | 178.2° | 178.5° |
| H191 | C19 | C18 | H182 | 58.2° | 58.4° |
| H192 | C19 | C18 | H181 | 58.2° | 58.5° |
| H192 | C19 | C18 | H182 | 61.8° | 61.7° |
| C21 | C20 | H201 | H202 | 117.3° | 120.0° |
| C20 | C21 | O1 | H211 | 120.0° | 120.0° |
| C20 | C21 | O1 | H212 | 120.0° | 120.0° |
| C20 | C21 | H211 | H212 | 118.4° | 120.0° |
| C20 | C21 | O1 | HO1 | 180.0° | 180.0° |
| H201 | C20 | C21 | O1 | 127.4° | 55.5° |
| H201 | C20 | C21 | H211 | 7.4° | 64.4° |
| H201 | C20 | C21 | H212 | 112.6° | 175.5° |
| H202 | C20 | C21 | O1 | 112.6° | 175.5° |
| H202 | C20 | C21 | H211 | 127.4° | 55.6° |
| H202 | C20 | C21 | H212 | 7.4° | 64.5° |
| O1 | C21 | H211 | H212 | 118.4° | 120.0° |
| H211 | C21 | O1 | HO1 | 60.0° | 60.1° |
| H212 | C21 | O1 | HO1 | 60.0° | 59.9° |
| N | C | N1 | S | 177.0° | 180.0° |
| HN | N | C | N1 | 1.8° | 174.6° |
| HN | N | C | S | 178.3° | 5.3° |
| N2 | C4 | C5 | C6 | 173.6° | 180.0° |
| N2 | C4 | C5 | CL | 7.6° | 0.0° |
| HN2 | N2 | C4 | C5 | 88.2° | 128.0° |
| C4 | C5 | C6 | CL | 178.8° | 180.0° |
| C4 | C5 | C6 | H6 | 178.6° | 179.9° |
| CL | C5 | C6 | H6 | 2.6° | 0.1° |
