CID
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | C18 | sing | 1.51Å | 1.51Å | |
| C20 | C21 | sing | 1.38Å | 1.44Å | Aromatic |
| C20 | C22 | doub | 1.38Å | 1.44Å | Aromatic |
| C18 | O16 | sing | 1.43Å | 1.43Å | |
| C18 | H181 | sing | 1.09Å | 1.11Å | |
| C18 | H182 | sing | 1.09Å | 1.11Å | |
| O16 | N11 | sing | 1.42Å | 1.31Å | |
| N11 | C10 | doub | 1.30Å | 1.26Å | |
| C10 | C2 | sing | 1.42Å | 1.51Å | |
| C10 | H10 | sing | 1.08Å | 1.10Å | |
| C21 | C23 | doub | 1.38Å | 1.44Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.10Å | |
| C23 | CL26 | sing | 1.74Å | 1.76Å | |
| C23 | C25 | sing | 1.38Å | 1.44Å | Aromatic |
| C25 | CL27 | sing | 1.74Å | 1.76Å | |
| C25 | C24 | doub | 1.38Å | 1.43Å | Aromatic |
| C24 | C22 | sing | 1.38Å | 1.43Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.10Å | |
| C22 | H22 | sing | 1.08Å | 1.10Å | |
| N5 | C9 | sing | 1.37Å | 1.35Å | Aromatic |
| N5 | C2 | sing | 1.40Å | 1.37Å | Aromatic |
| N5 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C9 | N4 | doub | 1.31Å | 1.35Å | Aromatic |
| C9 | S14 | sing | 1.78Å | 1.71Å | Aromatic |
| N4 | C1 | sing | 1.34Å | 1.36Å | Aromatic |
| C1 | C2 | doub | 1.39Å | 1.45Å | Aromatic |
| C1 | C3 | sing | 1.48Å | 1.45Å | Aromatic |
| C3 | C8 | sing | 1.39Å | 1.45Å | Aromatic |
| C3 | C7 | doub | 1.39Å | 1.44Å | Aromatic |
| C8 | C13 | doub | 1.38Å | 1.44Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| C13 | C17 | sing | 1.38Å | 1.43Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.10Å | |
| C17 | CL19 | sing | 1.74Å | 1.76Å | |
| C17 | C12 | doub | 1.38Å | 1.44Å | Aromatic |
| C12 | C7 | sing | 1.38Å | 1.44Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| C11 | C15 | doub | 1.33Å | 1.36Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.10Å | |
| S14 | C15 | sing | 1.79Å | 1.81Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | C20 | C21 | 120.8° | 119.9° |
| C18 | C20 | C22 | 120.3° | 120.0° |
| C20 | C18 | O16 | 112.3° | 109.5° |
| C20 | C18 | H181 | 111.1° | 109.4° |
| C20 | C18 | H182 | 111.2° | 109.5° |
| C21 | C20 | C22 | 118.9° | 120.1° |
| C20 | C21 | C23 | 120.8° | 120.0° |
| C20 | C21 | H21 | 119.6° | 120.0° |
| C20 | C22 | C24 | 120.7° | 120.0° |
| C20 | C22 | H22 | 119.9° | 120.0° |
| O16 | C18 | H181 | 111.2° | 109.5° |
| O16 | C18 | H182 | 111.2° | 109.5° |
| C18 | O16 | N11 | 122.2° | 106.8° |
| H181 | C18 | H182 | 99.2° | 109.5° |
| O16 | N11 | C10 | 121.3° | 120.0° |
| N11 | C10 | C2 | 123.5° | 120.0° |
| N11 | C10 | H10 | 108.6° | 120.0° |
| C2 | C10 | H10 | 128.0° | 120.0° |
| C10 | C2 | N5 | 123.0° | 126.5° |
| C10 | C2 | C1 | 131.9° | 126.5° |
| C23 | C21 | H21 | 119.6° | 120.0° |
| C21 | C23 | CL26 | 119.6° | 120.0° |
| C21 | C23 | C25 | 119.6° | 120.0° |
| CL26 | C23 | C25 | 120.8° | 120.0° |
| C23 | C25 | CL27 | 121.1° | 120.0° |
| C23 | C25 | C24 | 119.8° | 120.0° |
| CL27 | C25 | C24 | 119.1° | 120.0° |
| C25 | C24 | C22 | 120.2° | 120.0° |
| C25 | C24 | H24 | 120.0° | 120.0° |
| C22 | C24 | H24 | 119.8° | 120.0° |
| C24 | C22 | H22 | 119.4° | 120.0° |
| C9 | N5 | C2 | 107.8° | 104.9° |
| C9 | N5 | C11 | 114.4° | 117.1° |
| N5 | C9 | N4 | 112.6° | 111.0° |
| N5 | C9 | S14 | 114.2° | 102.7° |
| C2 | N5 | C11 | 137.5° | 138.0° |
| N5 | C2 | C1 | 104.9° | 106.9° |
| N5 | C11 | C15 | 110.9° | 120.8° |
| N5 | C11 | H11 | 125.7° | 119.6° |
| N4 | C9 | S14 | 133.2° | 146.3° |
| C9 | N4 | C1 | 105.8° | 109.4° |
| C9 | S14 | C15 | 88.3° | 97.6° |
| N4 | C1 | C2 | 108.8° | 107.7° |
| N4 | C1 | C3 | 117.5° | 126.1° |
| C2 | C1 | C3 | 133.5° | 126.2° |
| C1 | C3 | C8 | 118.2° | 120.1° |
| C1 | C3 | C7 | 123.9° | 120.1° |
| C8 | C3 | C7 | 117.9° | 119.7° |
| C3 | C8 | C13 | 121.0° | 119.9° |
| C3 | C8 | H8 | 119.8° | 120.1° |
| C3 | C7 | C12 | 120.8° | 119.9° |
| C3 | C7 | H7 | 119.8° | 120.1° |
| C13 | C8 | H8 | 119.2° | 120.0° |
| C8 | C13 | C17 | 120.2° | 120.1° |
| C8 | C13 | H13 | 120.1° | 120.0° |
| C17 | C13 | H13 | 119.8° | 119.9° |
| C13 | C17 | CL19 | 120.4° | 119.9° |
| C13 | C17 | C12 | 119.2° | 120.2° |
| CL19 | C17 | C12 | 120.4° | 119.9° |
| C17 | C12 | C7 | 120.6° | 120.1° |
| C17 | C12 | H12 | 119.6° | 119.9° |
| C7 | C12 | H12 | 119.8° | 120.0° |
| C12 | C7 | H7 | 119.3° | 120.0° |
| C15 | C11 | H11 | 123.4° | 119.5° |
| C11 | C15 | S14 | 112.2° | 101.9° |
| C11 | C15 | H15 | 112.2° | 129.1° |
| S14 | C15 | H15 | 135.6° | 129.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | C20 | C21 | C22 | 178.5° | 179.7° |
| C20 | C18 | O16 | H181 | 125.3° | 119.9° |
| C20 | C18 | O16 | H182 | 125.3° | 120.0° |
| C20 | C18 | H181 | H182 | 117.0° | 119.9° |
| C20 | C18 | O16 | N11 | 57.2° | 180.0° |
| C18 | C20 | C21 | C23 | 177.5° | 179.8° |
| C18 | C20 | C21 | H21 | 2.5° | 0.2° |
| C18 | C20 | C22 | C24 | 177.9° | 180.0° |
| C18 | C20 | C22 | H22 | 2.1° | 0.0° |
| C21 | C20 | C18 | O16 | 132.7° | 90.3° |
| C21 | C20 | C18 | H181 | 7.4° | 149.7° |
| C21 | C20 | C18 | H182 | 102.1° | 29.8° |
| C20 | C21 | C23 | H21 | 180.0° | 179.6° |
| C20 | C21 | C23 | CL26 | 179.3° | 179.7° |
| C20 | C21 | C23 | C25 | 0.5° | 0.4° |
| C21 | C20 | C22 | C24 | 0.6° | 0.3° |
| C21 | C20 | C22 | H22 | 179.4° | 179.7° |
| C22 | C20 | C18 | O16 | 45.9° | 90.0° |
| C22 | C20 | C18 | H181 | 171.1° | 30.0° |
| C22 | C20 | C18 | H182 | 79.4° | 149.9° |
| C22 | C20 | C21 | C23 | 1.0° | 0.5° |
| C22 | C20 | C21 | H21 | 179.0° | 180.0° |
| C20 | C22 | C24 | C25 | 0.4° | 0.0° |
| C20 | C22 | C24 | H22 | 180.0° | 180.0° |
| C20 | C22 | C24 | H24 | 179.6° | 180.0° |
| O16 | C18 | H181 | H182 | 117.1° | 120.1° |
| C18 | O16 | N11 | C10 | 165.2° | 180.0° |
| H181 | C18 | O16 | N11 | 68.1° | 60.1° |
| H182 | C18 | O16 | N11 | 177.6° | 60.0° |
| O16 | N11 | C10 | C2 | 179.1° | 180.0° |
| O16 | N11 | C10 | H10 | 0.9° | 0.0° |
| N11 | C10 | C2 | H10 | 180.0° | 180.0° |
| N11 | C10 | C2 | N5 | 151.4° | 0.0° |
| N11 | C10 | C2 | C1 | 35.2° | 179.9° |
| C10 | C2 | N5 | C9 | 171.9° | 179.7° |
| C10 | C2 | N5 | C1 | 174.9° | 179.9° |
| C10 | C2 | N5 | C11 | 0.9° | 0.0° |
| C10 | C2 | C1 | N4 | 170.4° | 179.7° |
| C10 | C2 | C1 | C3 | 4.8° | 0.0° |
| H10 | C10 | C2 | N5 | 28.6° | 180.0° |
| H10 | C10 | C2 | C1 | 144.8° | 0.1° |
| C21 | C23 | CL26 | C25 | 179.8° | 179.8° |
| C21 | C23 | C25 | CL27 | 179.3° | 179.8° |
| C21 | C23 | C25 | C24 | 0.5° | 0.2° |
| H21 | C21 | C23 | CL26 | 0.7° | 0.2° |
| H21 | C21 | C23 | C25 | 179.5° | 180.0° |
| CL26 | C23 | C25 | CL27 | 0.5° | 0.1° |
| CL26 | C23 | C25 | C24 | 179.7° | 180.0° |
| C23 | C25 | CL27 | C24 | 179.8° | 179.9° |
| C23 | C25 | C24 | C22 | 0.9° | 0.0° |
| C23 | C25 | C24 | H24 | 179.1° | 180.0° |
| CL27 | C25 | C24 | C22 | 178.9° | 180.0° |
| CL27 | C25 | C24 | H24 | 1.1° | 0.0° |
| C25 | C24 | C22 | H24 | 180.0° | 180.0° |
| C25 | C24 | C22 | H22 | 179.6° | 180.0° |
| H24 | C24 | C22 | H22 | 0.4° | 0.0° |
| C9 | N5 | C2 | C11 | 172.8° | 179.7° |
| N5 | C9 | N4 | S14 | 178.0° | 179.9° |
| N5 | C9 | N4 | C1 | 1.4° | 0.0° |
| C9 | N5 | C2 | C1 | 3.0° | 0.4° |
| C9 | N5 | C11 | C15 | 1.7° | 0.0° |
| C9 | N5 | C11 | H11 | 178.3° | 180.0° |
| N5 | C9 | S14 | C15 | 2.0° | 0.0° |
| C2 | N5 | C9 | N4 | 1.2° | 0.3° |
| C2 | N5 | C9 | S14 | 177.3° | 179.7° |
| N5 | C2 | C1 | N4 | 3.9° | 0.4° |
| N5 | C2 | C1 | C3 | 179.1° | 179.8° |
| C2 | N5 | C11 | C15 | 174.2° | 179.6° |
| C2 | N5 | C11 | H11 | 5.8° | 0.4° |
| C11 | N5 | C9 | N4 | 175.8° | 179.9° |
| C11 | N5 | C9 | S14 | 2.6° | 0.0° |
| C11 | N5 | C2 | C1 | 175.8° | 179.9° |
| N5 | C11 | C15 | H11 | 180.0° | 180.0° |
| N5 | C11 | C15 | S14 | 0.1° | 0.0° |
| N5 | C11 | C15 | H15 | 179.9° | 180.0° |
| C9 | N4 | C1 | C2 | 3.2° | 0.2° |
| C9 | N4 | C1 | C3 | 179.3° | 180.0° |
| N4 | C9 | S14 | C15 | 176.0° | 179.9° |
| S14 | C9 | N4 | C1 | 179.4° | 180.0° |
| C9 | S14 | C15 | C11 | 1.1° | 0.0° |
| C9 | S14 | C15 | H15 | 178.9° | 180.0° |
| N4 | C1 | C2 | C3 | 175.2° | 179.7° |
| N4 | C1 | C3 | C8 | 27.0° | 140.0° |
| N4 | C1 | C3 | C7 | 154.9° | 40.0° |
| C2 | C1 | C3 | C8 | 147.8° | 40.3° |
| C2 | C1 | C3 | C7 | 30.2° | 139.7° |
| C1 | C3 | C8 | C7 | 178.2° | 180.0° |
| C1 | C3 | C8 | C13 | 172.7° | 179.8° |
| C1 | C3 | C8 | H8 | 7.3° | 0.0° |
| C1 | C3 | C7 | C12 | 175.6° | 180.0° |
| C1 | C3 | C7 | H7 | 4.4° | 0.0° |
| C3 | C8 | C13 | H8 | 180.0° | 179.8° |
| C3 | C8 | C13 | C17 | 4.0° | 0.5° |
| C3 | C8 | C13 | H13 | 175.9° | 180.0° |
| C8 | C3 | C7 | C12 | 2.5° | 0.0° |
| C8 | C3 | C7 | H7 | 177.5° | 180.0° |
| C7 | C3 | C8 | C13 | 5.5° | 0.2° |
| C7 | C3 | C8 | H8 | 174.5° | 180.0° |
| C3 | C7 | C12 | C17 | 2.0° | 0.1° |
| C3 | C7 | C12 | H7 | 180.0° | 180.0° |
| C3 | C7 | C12 | H12 | 178.0° | 180.0° |
| C8 | C13 | C17 | H13 | 180.0° | 179.5° |
| C8 | C13 | C17 | CL19 | 179.8° | 179.8° |
| C8 | C13 | C17 | C12 | 0.5° | 0.5° |
| H8 | C8 | C13 | C17 | 175.9° | 179.7° |
| H8 | C8 | C13 | H13 | 4.1° | 0.2° |
| C13 | C17 | CL19 | C12 | 179.7° | 179.7° |
| C13 | C17 | C12 | C7 | 3.5° | 0.3° |
| C13 | C17 | C12 | H12 | 176.5° | 179.8° |
| H13 | C13 | C17 | CL19 | 0.2° | 0.3° |
| H13 | C13 | C17 | C12 | 179.5° | 180.0° |
| CL19 | C17 | C12 | C7 | 176.8° | 180.0° |
| CL19 | C17 | C12 | H12 | 3.2° | 0.1° |
| C17 | C12 | C7 | H12 | 180.0° | 179.9° |
| C17 | C12 | C7 | H7 | 178.0° | 180.0° |
| H12 | C12 | C7 | H7 | 2.0° | 0.1° |
| C11 | C15 | S14 | H15 | 179.9° | 180.0° |
| H11 | C11 | C15 | S14 | 179.9° | 180.0° |
| H11 | C11 | C15 | H15 | 0.1° | 0.1° |
