41R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O10 | S8 | doub | 1.42Å | 1.44Å | |
| C4 | C6 | sing | 1.53Å | 1.52Å | |
| O9 | S8 | doub | 1.42Å | 1.44Å | |
| C3 | C6 | sing | 1.53Å | 1.53Å | |
| S8 | C18 | sing | 1.76Å | 1.61Å | |
| S8 | N7 | sing | 1.66Å | 1.52Å | |
| C6 | C2 | sing | 1.53Å | 1.53Å | |
| C18 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C18 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| C23 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | N7 | sing | 1.46Å | 1.47Å | |
| C2 | C1 | sing | 1.51Å | 1.51Å | |
| C20 | C25 | sing | 1.51Å | 1.51Å | |
| C20 | C21 | doub | 1.39Å | 1.38Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| N7 | C11 | sing | 1.47Å | 1.47Å | |
| C21 | F24 | sing | 1.35Å | 1.35Å | |
| N3 | C1 | sing | 1.35Å | 1.33Å | |
| N3 | O5 | sing | 1.42Å | 1.39Å | |
| C1 | O4 | doub | 1.21Å | 1.22Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| C12 | C17 | sing | 1.53Å | 1.53Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| O5 | H5 | sing | 0.97Å | 0.95Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C19 | H12 | sing | 1.08Å | 1.08Å | |
| C22 | H13 | sing | 1.08Å | 1.08Å | |
| N3 | H14 | sing | 0.97Å | 1.00Å | |
| C6 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å | |
| C23 | H19 | sing | 1.08Å | 1.08Å | |
| C25 | H20 | sing | 1.09Å | 1.10Å | |
| C25 | H21 | sing | 1.09Å | 1.10Å | |
| C25 | H22 | sing | 1.09Å | 1.10Å | |
| C4 | H23 | sing | 1.09Å | 1.10Å | |
| C4 | H24 | sing | 1.09Å | 1.10Å | |
| C4 | H25 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O10 | S8 | O9 | 108.7° | 123.2° |
| O10 | S8 | C18 | 107.4° | 106.4° |
| O10 | S8 | N7 | 106.5° | 106.4° |
| C4 | C6 | C3 | 110.6° | 109.5° |
| C4 | C6 | C2 | 114.6° | 109.5° |
| C4 | C6 | H15 | 107.3° | 109.5° |
| C6 | C4 | H23 | 109.5° | 109.5° |
| C6 | C4 | H24 | 109.5° | 109.4° |
| C6 | C4 | H25 | 109.5° | 109.5° |
| O9 | S8 | C18 | 109.1° | 106.4° |
| O9 | S8 | N7 | 109.8° | 106.4° |
| C3 | C6 | C2 | 109.6° | 109.5° |
| C6 | C3 | H2 | 109.5° | 109.4° |
| C6 | C3 | H3 | 109.5° | 109.5° |
| C6 | C3 | H4 | 109.5° | 109.5° |
| C3 | C6 | H15 | 107.2° | 109.4° |
| C18 | S8 | N7 | 115.2° | 107.2° |
| S8 | C18 | C19 | 121.8° | 120.0° |
| S8 | C18 | C23 | 119.2° | 120.0° |
| S8 | N7 | C2 | 117.6° | 120.0° |
| S8 | N7 | C11 | 125.8° | 120.0° |
| C6 | C2 | N7 | 109.6° | 109.5° |
| C6 | C2 | C1 | 107.4° | 109.5° |
| C6 | C2 | H1 | 107.9° | 109.5° |
| C2 | C6 | H15 | 107.2° | 109.5° |
| C19 | C18 | C23 | 119.0° | 120.0° |
| C18 | C19 | C20 | 119.9° | 120.0° |
| C18 | C19 | H12 | 120.1° | 120.0° |
| C18 | C23 | C22 | 121.1° | 120.0° |
| C18 | C23 | H19 | 119.5° | 120.0° |
| C19 | C20 | C25 | 121.6° | 120.0° |
| C19 | C20 | C21 | 120.6° | 120.0° |
| C20 | C19 | H12 | 120.1° | 120.0° |
| C23 | C22 | C21 | 119.6° | 120.0° |
| C23 | C22 | H13 | 120.2° | 120.0° |
| C22 | C23 | H19 | 119.4° | 120.0° |
| N7 | C2 | C1 | 114.9° | 109.5° |
| C2 | N7 | C11 | 116.5° | 120.0° |
| N7 | C2 | H1 | 108.6° | 109.5° |
| C2 | C1 | N3 | 116.0° | 120.0° |
| C2 | C1 | O4 | 121.5° | 120.0° |
| C1 | C2 | H1 | 108.2° | 109.4° |
| C25 | C20 | C21 | 117.8° | 120.0° |
| C20 | C25 | H20 | 109.5° | 109.5° |
| C20 | C25 | H21 | 109.5° | 109.5° |
| C20 | C25 | H22 | 109.5° | 109.5° |
| C20 | C21 | C22 | 119.8° | 119.9° |
| C20 | C21 | F24 | 119.3° | 120.0° |
| C22 | C21 | F24 | 120.9° | 120.1° |
| C21 | C22 | H13 | 120.2° | 120.0° |
| N7 | C11 | C12 | 112.2° | 109.5° |
| N7 | C11 | H6 | 108.8° | 109.5° |
| N7 | C11 | H7 | 108.8° | 109.5° |
| C1 | N3 | O5 | 120.1° | 120.0° |
| N3 | C1 | O4 | 122.5° | 120.0° |
| C1 | N3 | H14 | 120.0° | 119.9° |
| N3 | O5 | H5 | 109.5° | 114.0° |
| O5 | N3 | H14 | 119.9° | 120.0° |
| C11 | C12 | C13 | 112.3° | 109.4° |
| C11 | C12 | C17 | 111.5° | 109.4° |
| C12 | C11 | H6 | 108.8° | 109.5° |
| C12 | C11 | H7 | 108.8° | 109.5° |
| C11 | C12 | H8 | 107.5° | 109.5° |
| C13 | C12 | C17 | 110.4° | 109.5° |
| C13 | C12 | H8 | 107.5° | 109.5° |
| C12 | C13 | H9 | 109.5° | 109.5° |
| C12 | C13 | H10 | 109.5° | 109.5° |
| C12 | C13 | H11 | 109.4° | 109.5° |
| C17 | C12 | H8 | 107.5° | 109.5° |
| C12 | C17 | H16 | 109.5° | 109.5° |
| C12 | C17 | H17 | 109.5° | 109.5° |
| C12 | C17 | H18 | 109.5° | 109.5° |
| H2 | C3 | H3 | 109.4° | 109.5° |
| H2 | C3 | H4 | 109.5° | 109.5° |
| H3 | C3 | H4 | 109.4° | 109.5° |
| H6 | C11 | H7 | 109.5° | 109.4° |
| H9 | C13 | H10 | 109.4° | 109.4° |
| H9 | C13 | H11 | 109.5° | 109.4° |
| H10 | C13 | H11 | 109.5° | 109.4° |
| H16 | C17 | H17 | 109.5° | 109.5° |
| H16 | C17 | H18 | 109.5° | 109.4° |
| H17 | C17 | H18 | 109.5° | 109.5° |
| H20 | C25 | H21 | 109.5° | 109.5° |
| H20 | C25 | H22 | 109.5° | 109.4° |
| H21 | C25 | H22 | 109.5° | 109.5° |
| H23 | C4 | H24 | 109.5° | 109.5° |
| H23 | C4 | H25 | 109.5° | 109.5° |
| H24 | C4 | H25 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O10 | S8 | O9 | C18 | 116.8° | 123.0° |
| O10 | S8 | O9 | N7 | 116.1° | 123.0° |
| O10 | S8 | C18 | N7 | 118.4° | 113.5° |
| O10 | S8 | C18 | C19 | 120.7° | 156.4° |
| O10 | S8 | C18 | C23 | 57.9° | 24.1° |
| O10 | S8 | N7 | C2 | 6.3° | 17.1° |
| O10 | S8 | N7 | C11 | 168.6° | 162.9° |
| C4 | C6 | C3 | C2 | 127.3° | 120.0° |
| C4 | C6 | C3 | H15 | 116.7° | 120.0° |
| C4 | C6 | C2 | H15 | 118.9° | 120.0° |
| C4 | C6 | C2 | N7 | 47.1° | 177.0° |
| C4 | C6 | C2 | C1 | 172.6° | 63.0° |
| C4 | C6 | C2 | H1 | 71.0° | 57.0° |
| C4 | C6 | C3 | H2 | 180.0° | 60.1° |
| C4 | C6 | C3 | H3 | 60.0° | 60.0° |
| C4 | C6 | C3 | H4 | 60.0° | 180.0° |
| C6 | C4 | H23 | H24 | 120.0° | 120.0° |
| C6 | C4 | H23 | H25 | 120.0° | 120.0° |
| C6 | C4 | H24 | H25 | 120.0° | 120.0° |
| O9 | S8 | C18 | N7 | 124.0° | 113.5° |
| O9 | S8 | C18 | C19 | 3.0° | 23.5° |
| O9 | S8 | C18 | C23 | 175.5° | 157.0° |
| O9 | S8 | N7 | C2 | 123.8° | 150.0° |
| O9 | S8 | N7 | C11 | 51.2° | 30.0° |
| C3 | C6 | C2 | H15 | 116.0° | 120.0° |
| C3 | C6 | C2 | N7 | 172.2° | 57.0° |
| C3 | C6 | C2 | C1 | 62.4° | 177.0° |
| C3 | C6 | C2 | H1 | 54.1° | 63.0° |
| C6 | C3 | H2 | H3 | 120.0° | 120.0° |
| C6 | C3 | H2 | H4 | 120.0° | 119.9° |
| C6 | C3 | H3 | H4 | 120.0° | 120.0° |
| C3 | C6 | C4 | H23 | 180.0° | 65.3° |
| C3 | C6 | C4 | H24 | 60.0° | 174.8° |
| C3 | C6 | C4 | H25 | 60.0° | 54.8° |
| S8 | C18 | C19 | C23 | 178.6° | 179.5° |
| S8 | C18 | C19 | C20 | 179.0° | 180.0° |
| S8 | C18 | C23 | C22 | 178.8° | 180.0° |
| C18 | S8 | N7 | C2 | 112.6° | 96.4° |
| C18 | S8 | N7 | C11 | 72.4° | 83.6° |
| S8 | C18 | C19 | H12 | 0.9° | 0.2° |
| S8 | C18 | C23 | H19 | 1.2° | 0.0° |
| S8 | N7 | C2 | C6 | 104.6° | 116.4° |
| N7 | S8 | C18 | C19 | 120.9° | 90.0° |
| N7 | S8 | C18 | C23 | 60.5° | 89.4° |
| S8 | N7 | C2 | C11 | 175.4° | 180.0° |
| S8 | N7 | C2 | C1 | 134.4° | 123.6° |
| S8 | N7 | C11 | C12 | 43.9° | 66.2° |
| S8 | N7 | C2 | H1 | 13.0° | 3.6° |
| S8 | N7 | C11 | H6 | 76.5° | 173.8° |
| S8 | N7 | C11 | H7 | 164.3° | 53.9° |
| C6 | C2 | N7 | C1 | 121.0° | 120.0° |
| C6 | C2 | N7 | H1 | 117.6° | 120.0° |
| C6 | C2 | C1 | H1 | 116.2° | 120.0° |
| C6 | C2 | N7 | C11 | 70.8° | 63.6° |
| C6 | C2 | C1 | N3 | 135.5° | 116.2° |
| C6 | C2 | C1 | O4 | 43.8° | 63.5° |
| C2 | C6 | C3 | H2 | 52.7° | 60.0° |
| C2 | C6 | C3 | H3 | 172.7° | 180.0° |
| C2 | C6 | C3 | H4 | 67.3° | 60.0° |
| C2 | C6 | C4 | H23 | 55.5° | 54.8° |
| C2 | C6 | C4 | H24 | 64.5° | 65.2° |
| C2 | C6 | C4 | H25 | 175.5° | 174.8° |
| C18 | C19 | C20 | H12 | 180.0° | 179.8° |
| C19 | C18 | C23 | C22 | 0.3° | 0.5° |
| C18 | C19 | C20 | C25 | 179.4° | 179.8° |
| C18 | C19 | C20 | C21 | 0.6° | 0.2° |
| C19 | C18 | C23 | H19 | 179.8° | 179.5° |
| C23 | C18 | C19 | C20 | 0.5° | 0.5° |
| C18 | C23 | C22 | H19 | 180.0° | 180.0° |
| C18 | C23 | C22 | C21 | 0.2° | 0.3° |
| C23 | C18 | C19 | H12 | 179.5° | 179.7° |
| C18 | C23 | C22 | H13 | 179.8° | 179.8° |
| C19 | C20 | C25 | C21 | 178.9° | 180.0° |
| C19 | C20 | C21 | C22 | 0.5° | 0.0° |
| C19 | C20 | C21 | F24 | 179.6° | 180.0° |
| C19 | C20 | C25 | H20 | 90.6° | 90.0° |
| C19 | C20 | C25 | H21 | 149.4° | 150.0° |
| C19 | C20 | C25 | H22 | 29.4° | 30.0° |
| C23 | C22 | C21 | C20 | 0.3° | 0.0° |
| C23 | C22 | C21 | H13 | 180.0° | 180.0° |
| C23 | C22 | C21 | F24 | 179.8° | 180.0° |
| N7 | C2 | C1 | H1 | 121.6° | 120.0° |
| N7 | C2 | C1 | N3 | 102.3° | 123.8° |
| N7 | C2 | C1 | O4 | 78.4° | 56.5° |
| C2 | N7 | C11 | C12 | 141.1° | 113.8° |
| C2 | N7 | C11 | H6 | 98.5° | 6.2° |
| C2 | N7 | C11 | H7 | 20.7° | 126.2° |
| N7 | C2 | C6 | H15 | 71.8° | 63.0° |
| C1 | C2 | N7 | C11 | 50.2° | 56.4° |
| C2 | C1 | N3 | O4 | 179.2° | 179.7° |
| C2 | C1 | N3 | O5 | 161.8° | 174.8° |
| C2 | C1 | N3 | H14 | 18.2° | 5.2° |
| C1 | C2 | C6 | H15 | 53.7° | 57.1° |
| C25 | C20 | C21 | C22 | 179.4° | 180.0° |
| C25 | C20 | C21 | F24 | 0.7° | 0.0° |
| C25 | C20 | C19 | H12 | 0.5° | 0.0° |
| C20 | C25 | H20 | H21 | 120.0° | 120.0° |
| C20 | C25 | H20 | H22 | 120.0° | 120.0° |
| C20 | C25 | H21 | H22 | 120.0° | 120.0° |
| C20 | C21 | C22 | F24 | 179.9° | 180.0° |
| C21 | C20 | C19 | H12 | 179.4° | 180.0° |
| C20 | C21 | C22 | H13 | 179.7° | 180.0° |
| C21 | C20 | C25 | H20 | 90.5° | 90.0° |
| C21 | C20 | C25 | H21 | 29.5° | 30.0° |
| C21 | C20 | C25 | H22 | 149.5° | 150.0° |
| C21 | C22 | C23 | H19 | 179.9° | 179.7° |
| N7 | C11 | C12 | H6 | 120.4° | 120.0° |
| N7 | C11 | C12 | H7 | 120.4° | 120.0° |
| N7 | C11 | C12 | C13 | 76.9° | 177.8° |
| N7 | C11 | C12 | C17 | 158.7° | 57.8° |
| C11 | N7 | C2 | H1 | 171.5° | 176.4° |
| N7 | C11 | H6 | H7 | 118.7° | 120.0° |
| N7 | C11 | C12 | H8 | 41.2° | 62.2° |
| F24 | C21 | C22 | H13 | 0.2° | 0.0° |
| C1 | N3 | O5 | H14 | 180.0° | 180.0° |
| N3 | C1 | C2 | H1 | 19.3° | 3.8° |
| C1 | N3 | O5 | H5 | 8.0° | 179.9° |
| O5 | N3 | C1 | O4 | 17.5° | 5.0° |
| O4 | C1 | C2 | H1 | 160.0° | 176.5° |
| O4 | C1 | N3 | H14 | 162.5° | 175.0° |
| C11 | C12 | C13 | C17 | 125.0° | 119.9° |
| C11 | C12 | C13 | H8 | 118.0° | 120.0° |
| C11 | C12 | C17 | H8 | 117.5° | 120.0° |
| C12 | C11 | H6 | H7 | 118.8° | 120.0° |
| C11 | C12 | C13 | H9 | 180.0° | 60.0° |
| C11 | C12 | C13 | H10 | 60.0° | 180.0° |
| C11 | C12 | C13 | H11 | 60.0° | 60.0° |
| C11 | C12 | C17 | H16 | 180.0° | 68.0° |
| C11 | C12 | C17 | H17 | 60.0° | 52.0° |
| C11 | C12 | C17 | H18 | 60.0° | 172.0° |
| C13 | C12 | C17 | H8 | 117.0° | 120.1° |
| C13 | C12 | C11 | H6 | 162.7° | 57.8° |
| C13 | C12 | C11 | H7 | 43.6° | 62.2° |
| C12 | C13 | H9 | H10 | 120.0° | 120.0° |
| C12 | C13 | H9 | H11 | 120.0° | 120.0° |
| C12 | C13 | H10 | H11 | 120.0° | 120.0° |
| C13 | C12 | C17 | H16 | 54.5° | 51.9° |
| C13 | C12 | C17 | H17 | 174.6° | 171.9° |
| C13 | C12 | C17 | H18 | 65.5° | 68.1° |
| C17 | C12 | C11 | H6 | 38.3° | 62.2° |
| C17 | C12 | C11 | H7 | 80.8° | 177.8° |
| C17 | C12 | C13 | H9 | 55.0° | 59.9° |
| C17 | C12 | C13 | H10 | 65.0° | 60.0° |
| C17 | C12 | C13 | H11 | 175.0° | 180.0° |
| C12 | C17 | H16 | H17 | 120.0° | 120.0° |
| C12 | C17 | H16 | H18 | 120.0° | 120.0° |
| C12 | C17 | H17 | H18 | 120.0° | 120.0° |
| H1 | C2 | C6 | H15 | 170.1° | 177.0° |
| H2 | C3 | H3 | H4 | 120.0° | 120.0° |
| H2 | C3 | C6 | H15 | 63.3° | 180.0° |
| H3 | C3 | C6 | H15 | 56.7° | 60.0° |
| H4 | C3 | C6 | H15 | 176.6° | 60.0° |
| H5 | O5 | N3 | H14 | 172.0° | 0.0° |
| H6 | C11 | C12 | H8 | 79.2° | 177.8° |
| H7 | C11 | C12 | H8 | 161.6° | 57.8° |
| H8 | C12 | C13 | H9 | 62.0° | 180.0° |
| H8 | C12 | C13 | H10 | 178.0° | 60.0° |
| H8 | C12 | C13 | H11 | 58.0° | 60.0° |
| H8 | C12 | C17 | H16 | 62.5° | 171.9° |
| H8 | C12 | C17 | H17 | 57.6° | 68.0° |
| H8 | C12 | C17 | H18 | 177.5° | 52.0° |
| H9 | C13 | H10 | H11 | 120.0° | 119.9° |
| H13 | C22 | C23 | H19 | 0.1° | 0.2° |
| H15 | C6 | C4 | H23 | 63.4° | 174.8° |
| H15 | C6 | C4 | H24 | 176.7° | 54.8° |
| H15 | C6 | C4 | H25 | 56.6° | 65.1° |
| H16 | C17 | H17 | H18 | 120.0° | 120.0° |
| H20 | C25 | H21 | H22 | 120.0° | 120.0° |
| H23 | C4 | H24 | H25 | 120.0° | 120.1° |
