NR2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1 | N24 | sing | 1.66Å | 1.49Å | |
| S1 | O23 | doub | 1.42Å | 1.46Å | |
| S1 | O22 | doub | 1.42Å | 1.45Å | |
| S1 | C2 | sing | 1.76Å | 1.78Å | |
| N24 | H241 | sing | 0.97Å | 1.00Å | |
| N24 | H242 | sing | 0.97Å | 1.00Å | |
| C2 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C6 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | N8 | sing | 1.40Å | 1.42Å | |
| C5 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| N8 | C9 | sing | 1.35Å | 1.34Å | |
| N8 | HN8 | sing | 0.97Å | 1.00Å | |
| C9 | O13 | doub | 1.22Å | 1.23Å | |
| C9 | N10 | sing | 1.35Å | 1.34Å | |
| N10 | S11 | sing | 1.66Å | 1.51Å | |
| N10 | H10 | sing | 0.97Å | 1.00Å | |
| S11 | O15 | doub | 1.42Å | 1.45Å | |
| S11 | O14 | doub | 1.42Å | 1.45Å | |
| S11 | C12 | sing | 1.76Å | 1.77Å | |
| C12 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C19 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C18 | C21 | sing | 1.51Å | 1.53Å | |
| C18 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C21 | H213 | sing | 1.09Å | 1.10Å | |
| C17 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C4 | C3 | sing | 1.38Å | 1.41Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N24 | S1 | O23 | 110.7° | 105.8° |
| N24 | S1 | O22 | 110.9° | 105.8° |
| N24 | S1 | C2 | 100.0° | 107.4° |
| S1 | N24 | H241 | 109.4° | 120.0° |
| S1 | N24 | H242 | 109.5° | 120.0° |
| O23 | S1 | O22 | 120.1° | 125.3° |
| O23 | S1 | C2 | 104.4° | 105.8° |
| O22 | S1 | C2 | 108.6° | 105.8° |
| S1 | C2 | C7 | 114.6° | 119.9° |
| S1 | C2 | C3 | 122.2° | 120.0° |
| H241 | N24 | H242 | 109.5° | 120.0° |
| C7 | C2 | C3 | 123.2° | 120.1° |
| C2 | C7 | C6 | 118.9° | 120.1° |
| C2 | C7 | H7 | 120.6° | 119.9° |
| C2 | C3 | C4 | 117.2° | 120.1° |
| C2 | C3 | H3 | 121.4° | 120.0° |
| C6 | C7 | H7 | 120.6° | 120.0° |
| C7 | C6 | C5 | 118.9° | 119.9° |
| C7 | C6 | H6 | 120.6° | 120.0° |
| C5 | C6 | H6 | 120.6° | 120.0° |
| C6 | C5 | N8 | 118.0° | 120.1° |
| C6 | C5 | C4 | 121.3° | 119.9° |
| N8 | C5 | C4 | 120.6° | 120.1° |
| C5 | N8 | C9 | 128.7° | 120.0° |
| C5 | N8 | HN8 | 115.6° | 120.0° |
| C5 | C4 | C3 | 120.5° | 119.9° |
| C5 | C4 | H4 | 119.7° | 120.0° |
| C9 | N8 | HN8 | 115.7° | 120.0° |
| N8 | C9 | O13 | 124.2° | 120.0° |
| N8 | C9 | N10 | 113.6° | 120.0° |
| O13 | C9 | N10 | 122.2° | 120.0° |
| C9 | N10 | S11 | 126.2° | 120.0° |
| C9 | N10 | H10 | 116.9° | 120.0° |
| S11 | N10 | H10 | 116.9° | 120.0° |
| N10 | S11 | O15 | 106.6° | 105.8° |
| N10 | S11 | O14 | 110.4° | 105.8° |
| N10 | S11 | C12 | 96.4° | 107.4° |
| O15 | S11 | O14 | 121.3° | 125.4° |
| O15 | S11 | C12 | 108.0° | 105.7° |
| O14 | S11 | C12 | 111.2° | 105.8° |
| S11 | C12 | C20 | 121.3° | 120.0° |
| S11 | C12 | C16 | 118.2° | 120.0° |
| C20 | C12 | C16 | 120.5° | 120.0° |
| C12 | C20 | C19 | 119.3° | 120.0° |
| C12 | C20 | H20 | 120.3° | 120.0° |
| C12 | C16 | C17 | 120.3° | 120.0° |
| C12 | C16 | H16 | 119.8° | 119.9° |
| C19 | C20 | H20 | 120.4° | 120.0° |
| C20 | C19 | C18 | 120.2° | 119.9° |
| C20 | C19 | H19 | 119.9° | 120.0° |
| C18 | C19 | H19 | 119.9° | 120.0° |
| C19 | C18 | C21 | 119.9° | 120.0° |
| C19 | C18 | C17 | 120.5° | 120.0° |
| C21 | C18 | C17 | 119.6° | 120.0° |
| C18 | C21 | H211 | 109.4° | 109.5° |
| C18 | C21 | H212 | 109.5° | 109.5° |
| C18 | C21 | H213 | 109.5° | 109.5° |
| C18 | C17 | C16 | 119.2° | 120.0° |
| C18 | C17 | H17 | 120.4° | 120.0° |
| H211 | C21 | H212 | 109.5° | 109.5° |
| H211 | C21 | H213 | 109.5° | 109.5° |
| H212 | C21 | H213 | 109.5° | 109.4° |
| C16 | C17 | H17 | 120.4° | 120.0° |
| C17 | C16 | H16 | 119.8° | 120.0° |
| C3 | C4 | H4 | 119.8° | 120.1° |
| C4 | C3 | H3 | 121.4° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N24 | S1 | O23 | O22 | 131.4° | 123.1° |
| N24 | S1 | O23 | C2 | 106.7° | 113.7° |
| N24 | S1 | O22 | C2 | 108.9° | 113.7° |
| S1 | N24 | H241 | H242 | 120.0° | 180.0° |
| N24 | S1 | C2 | C7 | 139.2° | 90.0° |
| N24 | S1 | C2 | C3 | 40.5° | 90.0° |
| O23 | S1 | O22 | C2 | 119.8° | 123.2° |
| O23 | S1 | N24 | H241 | 174.0° | 112.6° |
| O23 | S1 | N24 | H242 | 66.0° | 67.4° |
| O23 | S1 | C2 | C7 | 24.7° | 22.6° |
| O23 | S1 | C2 | C3 | 155.1° | 157.4° |
| O22 | S1 | N24 | H241 | 38.0° | 112.6° |
| O22 | S1 | N24 | H242 | 158.0° | 67.4° |
| O22 | S1 | C2 | C7 | 104.6° | 157.4° |
| O22 | S1 | C2 | C3 | 75.7° | 22.6° |
| C2 | S1 | N24 | H241 | 76.4° | 0.0° |
| C2 | S1 | N24 | H242 | 43.6° | 180.0° |
| S1 | C2 | C7 | C3 | 179.7° | 180.0° |
| S1 | C2 | C7 | C6 | 179.7° | 179.8° |
| S1 | C2 | C7 | H7 | 0.3° | 0.0° |
| S1 | C2 | C3 | C4 | 179.9° | 180.0° |
| S1 | C2 | C3 | H3 | 0.1° | 0.0° |
| C2 | C7 | C6 | H7 | 180.0° | 179.7° |
| C2 | C7 | C6 | C5 | 0.6° | 0.5° |
| C2 | C7 | C6 | H6 | 179.4° | 180.0° |
| C7 | C2 | C3 | C4 | 0.4° | 0.0° |
| C7 | C2 | C3 | H3 | 179.7° | 180.0° |
| C3 | C2 | C7 | C6 | 0.6° | 0.2° |
| C3 | C2 | C7 | H7 | 179.4° | 180.0° |
| C2 | C3 | C4 | C5 | 0.2° | 0.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | H4 | 179.8° | 179.9° |
| C7 | C6 | C5 | H6 | 180.0° | 179.5° |
| C7 | C6 | C5 | N8 | 179.8° | 179.7° |
| C7 | C6 | C5 | C4 | 0.5° | 0.6° |
| H7 | C7 | C6 | C5 | 179.4° | 179.7° |
| H7 | C7 | C6 | H6 | 0.6° | 0.3° |
| C6 | C5 | N8 | C4 | 179.7° | 179.7° |
| C6 | C5 | N8 | C9 | 180.0° | 142.9° |
| C6 | C5 | N8 | HN8 | 0.0° | 37.1° |
| C6 | C5 | C4 | C3 | 0.3° | 0.3° |
| C6 | C5 | C4 | H4 | 179.7° | 179.8° |
| H6 | C6 | C5 | N8 | 0.2° | 0.3° |
| H6 | C6 | C5 | C4 | 179.5° | 180.0° |
| C5 | N8 | C9 | HN8 | 180.0° | 179.9° |
| C5 | N8 | C9 | O13 | 0.0° | 5.8° |
| C5 | N8 | C9 | N10 | 180.0° | 174.2° |
| N8 | C5 | C4 | C3 | 180.0° | 180.0° |
| N8 | C5 | C4 | H4 | 0.0° | 0.1° |
| C4 | C5 | N8 | C9 | 0.3° | 37.3° |
| C4 | C5 | N8 | HN8 | 179.7° | 142.6° |
| C5 | C4 | C3 | H4 | 180.0° | 179.9° |
| C5 | C4 | C3 | H3 | 179.8° | 180.0° |
| N8 | C9 | O13 | N10 | 180.0° | 180.0° |
| N8 | C9 | N10 | S11 | 171.5° | 180.0° |
| N8 | C9 | N10 | H10 | 8.5° | 0.0° |
| HN8 | N8 | C9 | O13 | 180.0° | 174.2° |
| HN8 | N8 | C9 | N10 | 0.0° | 5.7° |
| O13 | C9 | N10 | S11 | 8.5° | 0.0° |
| O13 | C9 | N10 | H10 | 171.5° | 180.0° |
| C9 | N10 | S11 | H10 | 180.0° | 180.0° |
| C9 | N10 | S11 | O15 | 175.7° | 177.6° |
| C9 | N10 | S11 | O14 | 42.1° | 47.6° |
| C9 | N10 | S11 | C12 | 73.3° | 65.0° |
| N10 | S11 | O15 | O14 | 127.4° | 123.2° |
| N10 | S11 | O15 | C12 | 102.7° | 113.7° |
| N10 | S11 | O14 | C12 | 105.7° | 113.7° |
| N10 | S11 | C12 | C20 | 84.5° | 90.0° |
| N10 | S11 | C12 | C16 | 95.6° | 90.0° |
| H10 | N10 | S11 | O15 | 4.3° | 2.4° |
| H10 | N10 | S11 | O14 | 137.9° | 132.4° |
| H10 | N10 | S11 | C12 | 106.7° | 115.0° |
| O15 | S11 | O14 | C12 | 128.6° | 123.1° |
| O15 | S11 | C12 | C20 | 165.6° | 157.4° |
| O15 | S11 | C12 | C16 | 14.3° | 22.6° |
| O14 | S11 | C12 | C20 | 30.3° | 22.6° |
| O14 | S11 | C12 | C16 | 149.6° | 157.4° |
| S11 | C12 | C20 | C16 | 179.9° | 180.0° |
| S11 | C12 | C20 | C19 | 180.0° | 179.9° |
| S11 | C12 | C20 | H20 | 0.0° | 0.0° |
| S11 | C12 | C16 | C17 | 180.0° | 180.0° |
| S11 | C12 | C16 | H16 | 0.0° | 0.0° |
| C12 | C20 | C19 | H20 | 180.0° | 179.9° |
| C12 | C20 | C19 | C18 | 0.1° | 0.4° |
| C12 | C20 | C19 | H19 | 180.0° | 180.0° |
| C20 | C12 | C16 | C17 | 0.1° | 0.0° |
| C20 | C12 | C16 | H16 | 179.9° | 180.0° |
| C16 | C12 | C20 | C19 | 0.1° | 0.1° |
| C16 | C12 | C20 | H20 | 179.9° | 180.0° |
| C12 | C16 | C17 | C18 | 0.1° | 0.0° |
| C12 | C16 | C17 | H16 | 180.0° | 179.9° |
| C12 | C16 | C17 | H17 | 179.9° | 180.0° |
| C20 | C19 | C18 | H19 | 180.0° | 179.6° |
| C20 | C19 | C18 | C21 | 180.0° | 179.8° |
| C20 | C19 | C18 | C17 | 0.1° | 0.5° |
| H20 | C20 | C19 | C18 | 179.9° | 179.7° |
| H20 | C20 | C19 | H19 | 0.1° | 0.1° |
| C19 | C18 | C21 | C17 | 180.0° | 179.7° |
| C19 | C18 | C21 | H211 | 76.4° | 90.2° |
| C19 | C18 | C21 | H212 | 43.6° | 29.8° |
| C19 | C18 | C21 | H213 | 163.6° | 149.7° |
| C19 | C18 | C17 | C16 | 0.1° | 0.3° |
| C19 | C18 | C17 | H17 | 179.9° | 179.8° |
| H19 | C19 | C18 | C21 | 0.0° | 0.2° |
| H19 | C19 | C18 | C17 | 180.0° | 179.9° |
| C18 | C21 | H211 | H212 | 120.0° | 120.0° |
| C18 | C21 | H211 | H213 | 120.0° | 120.0° |
| C18 | C21 | H212 | H213 | 120.0° | 120.0° |
| C21 | C18 | C17 | C16 | 180.0° | 180.0° |
| C21 | C18 | C17 | H17 | 0.1° | 0.1° |
| C17 | C18 | C21 | H211 | 103.6° | 90.0° |
| C17 | C18 | C21 | H212 | 136.5° | 149.9° |
| C17 | C18 | C21 | H213 | 16.5° | 30.0° |
| C18 | C17 | C16 | H17 | 180.0° | 179.9° |
| C18 | C17 | C16 | H16 | 179.9° | 179.9° |
| H211 | C21 | H212 | H213 | 120.0° | 120.0° |
| H17 | C17 | C16 | H16 | 0.1° | 0.0° |
| H4 | C4 | C3 | H3 | 0.2° | 0.0° |
