3SG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C2 | sing | 1.35Å | 1.34Å | |
| C3 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | N4 | sing | 1.32Å | 1.33Å | Aromatic |
| C2 | C7 | sing | 1.40Å | 1.40Å | Aromatic |
| N4 | C5 | doub | 1.32Å | 1.33Å | Aromatic |
| C7 | N8 | sing | 1.40Å | 1.40Å | |
| C7 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| N8 | C9 | sing | 1.35Å | 1.36Å | |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.40Å | 1.40Å | Aromatic |
| C9 | C11 | sing | 1.48Å | 1.48Å | |
| C9 | O10 | doub | 1.22Å | 1.22Å | |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C18 | doub | 1.39Å | 1.40Å | Aromatic |
| C14 | C15 | sing | 1.51Å | 1.51Å | |
| C14 | C17 | doub | 1.39Å | 1.42Å | Aromatic |
| C18 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.39Å | 1.40Å | Aromatic |
| C15 | N16 | sing | 1.47Å | 1.47Å | |
| C17 | C19 | sing | 1.48Å | 1.50Å | |
| C21 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C24 | doub | 1.39Å | 1.40Å | Aromatic |
| C22 | C23 | doub | 1.40Å | 1.41Å | Aromatic |
| C24 | C23 | sing | 1.39Å | 1.41Å | Aromatic |
| C23 | C25 | sing | 1.48Å | 1.50Å | |
| C25 | O26 | doub | 1.22Å | 1.22Å | |
| C25 | N27 | sing | 1.35Å | 1.38Å | |
| N27 | C28 | sing | 1.40Å | 1.42Å | |
| C38 | O37 | sing | 1.45Å | 1.47Å | |
| C29 | C28 | doub | 1.38Å | 1.40Å | Aromatic |
| C29 | C30 | sing | 1.40Å | 1.42Å | Aromatic |
| C28 | C33 | sing | 1.39Å | 1.39Å | Aromatic |
| O37 | C35 | sing | 1.35Å | 1.35Å | |
| C30 | C35 | sing | 1.48Å | 1.48Å | |
| C30 | C31 | doub | 1.40Å | 1.40Å | Aromatic |
| C35 | O36 | doub | 1.21Å | 1.22Å | |
| C33 | F34 | sing | 1.35Å | 1.33Å | |
| C33 | C32 | doub | 1.38Å | 1.39Å | Aromatic |
| C31 | C32 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C12 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C18 | H7 | sing | 1.08Å | 1.08Å | |
| C21 | H8 | sing | 1.08Å | 1.08Å | |
| C24 | H9 | sing | 1.08Å | 1.08Å | |
| C31 | H10 | sing | 1.08Å | 1.08Å | |
| C32 | H11 | sing | 1.08Å | 1.08Å | |
| C38 | H12 | sing | 1.09Å | 1.10Å | |
| C38 | H13 | sing | 1.09Å | 1.10Å | |
| C38 | H14 | sing | 1.09Å | 1.10Å | |
| N8 | H15 | sing | 0.97Å | 1.00Å | |
| C13 | H16 | sing | 1.08Å | 1.08Å | |
| N16 | H17 | sing | 1.01Å | 1.00Å | |
| N16 | H18 | sing | 1.01Å | 1.00Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C22 | H21 | sing | 1.08Å | 1.08Å | |
| N27 | H22 | sing | 0.97Å | 1.00Å | |
| C29 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C2 | C3 | 120.5° | 120.5° |
| F1 | C2 | C7 | 119.6° | 120.5° |
| C2 | C3 | N4 | 120.3° | 120.7° |
| C3 | C2 | C7 | 119.9° | 119.1° |
| C2 | C3 | H1 | 119.8° | 119.7° |
| C3 | N4 | C5 | 121.8° | 121.9° |
| N4 | C3 | H1 | 119.8° | 119.6° |
| C2 | C7 | N8 | 118.3° | 120.9° |
| C2 | C7 | C6 | 117.9° | 118.3° |
| N4 | C5 | C6 | 121.2° | 120.9° |
| N4 | C5 | H2 | 119.4° | 119.6° |
| N8 | C7 | C6 | 123.7° | 120.8° |
| C7 | N8 | C9 | 126.2° | 120.0° |
| C7 | N8 | H15 | 116.9° | 120.0° |
| C7 | C6 | C5 | 118.9° | 119.1° |
| C7 | C6 | H3 | 120.6° | 120.5° |
| N8 | C9 | C11 | 118.5° | 120.0° |
| N8 | C9 | O10 | 122.8° | 120.0° |
| C9 | N8 | H15 | 116.9° | 120.0° |
| C6 | C5 | H2 | 119.4° | 119.6° |
| C5 | C6 | H3 | 120.6° | 120.4° |
| C13 | C12 | C11 | 120.1° | 120.1° |
| C12 | C13 | C14 | 121.4° | 120.3° |
| C13 | C12 | H4 | 119.9° | 119.9° |
| C12 | C13 | H16 | 119.3° | 119.9° |
| C12 | C11 | C9 | 120.4° | 120.1° |
| C12 | C11 | C18 | 119.2° | 119.8° |
| C11 | C12 | H4 | 120.0° | 120.0° |
| C11 | C9 | O10 | 118.7° | 120.0° |
| C9 | C11 | C18 | 120.4° | 120.1° |
| C13 | C14 | C15 | 114.6° | 119.9° |
| C13 | C14 | C17 | 119.7° | 120.2° |
| C14 | C13 | H16 | 119.3° | 119.9° |
| C11 | C18 | C17 | 121.5° | 119.7° |
| C11 | C18 | H7 | 119.3° | 120.1° |
| C15 | C14 | C17 | 125.7° | 119.9° |
| C14 | C15 | N16 | 107.7° | 109.5° |
| C14 | C15 | H5 | 109.9° | 109.5° |
| C14 | C15 | H6 | 109.9° | 109.5° |
| C14 | C17 | C18 | 118.1° | 119.9° |
| C14 | C17 | C19 | 124.7° | 120.0° |
| C18 | C17 | C19 | 117.1° | 120.0° |
| C17 | C18 | H7 | 119.3° | 120.2° |
| C21 | C20 | C19 | 120.0° | 120.2° |
| C20 | C21 | C22 | 120.8° | 120.2° |
| C20 | C21 | H8 | 119.6° | 119.9° |
| C21 | C20 | H20 | 120.0° | 119.9° |
| C20 | C19 | C17 | 120.7° | 120.1° |
| C20 | C19 | C24 | 119.0° | 119.9° |
| C19 | C20 | H20 | 120.0° | 119.9° |
| N16 | C15 | H5 | 109.9° | 109.5° |
| N16 | C15 | H6 | 109.9° | 109.5° |
| C15 | N16 | H17 | 109.5° | 111.0° |
| C15 | N16 | H18 | 109.5° | 111.0° |
| C17 | C19 | C24 | 120.2° | 120.1° |
| C21 | C22 | C23 | 120.8° | 120.1° |
| C22 | C21 | H8 | 119.6° | 119.9° |
| C21 | C22 | H21 | 119.6° | 119.9° |
| C19 | C24 | C23 | 121.9° | 119.7° |
| C19 | C24 | H9 | 119.1° | 120.1° |
| C22 | C23 | C24 | 117.5° | 119.8° |
| C22 | C23 | C25 | 120.2° | 120.1° |
| C23 | C22 | H21 | 119.6° | 120.0° |
| C24 | C23 | C25 | 122.3° | 120.1° |
| C23 | C24 | H9 | 119.1° | 120.1° |
| C23 | C25 | O26 | 116.7° | 120.0° |
| C23 | C25 | N27 | 124.1° | 120.0° |
| O26 | C25 | N27 | 119.2° | 120.0° |
| C25 | N27 | C28 | 124.3° | 120.0° |
| C25 | N27 | H22 | 117.9° | 120.0° |
| N27 | C28 | C29 | 121.4° | 120.0° |
| N27 | C28 | C33 | 120.5° | 120.0° |
| C28 | N27 | H22 | 117.9° | 119.9° |
| C38 | O37 | C35 | 117.1° | 117.0° |
| O37 | C38 | H12 | 109.5° | 109.4° |
| O37 | C38 | H13 | 109.5° | 109.4° |
| O37 | C38 | H14 | 109.5° | 109.4° |
| C28 | C29 | C30 | 120.2° | 119.8° |
| C29 | C28 | C33 | 118.1° | 120.0° |
| C28 | C29 | H23 | 119.9° | 120.1° |
| C29 | C30 | C35 | 122.4° | 120.1° |
| C29 | C30 | C31 | 119.9° | 119.8° |
| C30 | C29 | H23 | 119.9° | 120.1° |
| C28 | C33 | F34 | 118.1° | 119.8° |
| C28 | C33 | C32 | 122.2° | 120.2° |
| O37 | C35 | C30 | 119.6° | 120.0° |
| O37 | C35 | O36 | 120.0° | 120.0° |
| C35 | C30 | C31 | 117.7° | 120.1° |
| C30 | C35 | O36 | 120.4° | 120.0° |
| C30 | C31 | C32 | 119.6° | 120.0° |
| C30 | C31 | H10 | 120.2° | 120.0° |
| F34 | C33 | C32 | 119.7° | 119.9° |
| C33 | C32 | C31 | 120.0° | 120.2° |
| C33 | C32 | H11 | 120.0° | 119.9° |
| C32 | C31 | H10 | 120.2° | 120.0° |
| C31 | C32 | H11 | 120.0° | 119.9° |
| H5 | C15 | H6 | 109.5° | 109.5° |
| H12 | C38 | H13 | 109.5° | 109.5° |
| H12 | C38 | H14 | 109.5° | 109.5° |
| H13 | C38 | H14 | 109.5° | 109.5° |
| H17 | N16 | H18 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C2 | C3 | C7 | 179.3° | 179.7° |
| F1 | C2 | C3 | N4 | 179.8° | 179.7° |
| F1 | C2 | C7 | N8 | 2.7° | 0.3° |
| F1 | C2 | C7 | C6 | 178.7° | 179.7° |
| F1 | C2 | C3 | H1 | 0.2° | 0.3° |
| C2 | C3 | N4 | H1 | 180.0° | 180.0° |
| C2 | C3 | N4 | C5 | 0.1° | 0.0° |
| C3 | C2 | C7 | N8 | 178.0° | 180.0° |
| C3 | C2 | C7 | C6 | 2.0° | 0.0° |
| N4 | C3 | C2 | C7 | 0.9° | 0.0° |
| C3 | N4 | C5 | C6 | 0.0° | 0.0° |
| C3 | N4 | C5 | H2 | 180.0° | 180.0° |
| C2 | C7 | N8 | C6 | 175.8° | 180.0° |
| C2 | C7 | N8 | C9 | 146.8° | 155.8° |
| C2 | C7 | C6 | C5 | 2.2° | 0.0° |
| C7 | C2 | C3 | H1 | 179.1° | 180.0° |
| C2 | C7 | C6 | H3 | 177.9° | 180.0° |
| C2 | C7 | N8 | H15 | 33.2° | 24.1° |
| N4 | C5 | C6 | C7 | 1.2° | 0.0° |
| N4 | C5 | C6 | H2 | 180.0° | 180.0° |
| C5 | N4 | C3 | H1 | 179.9° | 180.0° |
| N4 | C5 | C6 | H3 | 178.8° | 180.0° |
| C7 | N8 | C9 | H15 | 180.0° | 179.9° |
| N8 | C7 | C6 | C5 | 177.9° | 180.0° |
| C7 | N8 | C9 | C11 | 178.2° | 175.7° |
| C7 | N8 | C9 | O10 | 1.9° | 4.3° |
| N8 | C7 | C6 | H3 | 2.1° | 0.1° |
| C6 | C7 | N8 | C9 | 37.4° | 24.2° |
| C7 | C6 | C5 | H3 | 180.0° | 179.9° |
| C7 | C6 | C5 | H2 | 178.8° | 180.0° |
| C6 | C7 | N8 | H15 | 142.6° | 155.9° |
| N8 | C9 | C11 | C12 | 42.5° | 0.2° |
| N8 | C9 | C11 | O10 | 179.8° | 180.0° |
| N8 | C9 | C11 | C18 | 138.7° | 180.0° |
| C13 | C12 | C11 | H4 | 180.0° | 179.9° |
| C13 | C12 | C11 | C9 | 179.7° | 179.7° |
| C12 | C13 | C14 | H16 | 180.0° | 179.9° |
| C13 | C12 | C11 | C18 | 0.8° | 0.1° |
| C12 | C13 | C14 | C15 | 179.9° | 179.9° |
| C12 | C13 | C14 | C17 | 0.3° | 0.1° |
| C12 | C11 | C9 | C18 | 178.8° | 179.8° |
| C12 | C11 | C9 | O10 | 137.7° | 179.8° |
| C11 | C12 | C13 | C14 | 0.3° | 0.1° |
| C12 | C11 | C18 | C17 | 0.7° | 0.0° |
| C12 | C11 | C18 | H7 | 179.3° | 180.0° |
| C11 | C12 | C13 | H16 | 179.7° | 180.0° |
| C9 | C11 | C18 | C17 | 179.6° | 179.7° |
| C9 | C11 | C12 | H4 | 0.3° | 0.2° |
| C9 | C11 | C18 | H7 | 0.5° | 0.2° |
| C11 | C9 | N8 | H15 | 1.8° | 4.2° |
| O10 | C9 | C11 | C18 | 41.1° | 0.0° |
| O10 | C9 | N8 | H15 | 178.1° | 175.7° |
| C13 | C14 | C15 | C17 | 179.6° | 180.0° |
| C13 | C14 | C17 | C18 | 0.4° | 0.1° |
| C13 | C14 | C15 | N16 | 76.2° | 105.9° |
| C13 | C14 | C17 | C19 | 179.2° | 180.0° |
| C14 | C13 | C12 | H4 | 179.7° | 180.0° |
| C13 | C14 | C15 | H5 | 164.1° | 14.2° |
| C13 | C14 | C15 | H6 | 43.6° | 134.2° |
| C11 | C18 | C17 | C14 | 0.1° | 0.0° |
| C11 | C18 | C17 | H7 | 180.0° | 179.9° |
| C11 | C18 | C17 | C19 | 179.8° | 180.0° |
| C18 | C11 | C12 | H4 | 179.2° | 180.0° |
| C15 | C14 | C17 | C18 | 179.9° | 180.0° |
| C14 | C15 | N16 | H5 | 119.7° | 120.0° |
| C14 | C15 | N16 | H6 | 119.7° | 120.0° |
| C15 | C14 | C17 | C19 | 0.3° | 0.0° |
| C14 | C15 | H5 | H6 | 120.8° | 120.0° |
| C15 | C14 | C13 | H16 | 0.1° | 0.1° |
| C14 | C15 | N16 | H17 | 180.0° | 56.1° |
| C14 | C15 | N16 | H18 | 60.0° | 180.0° |
| C14 | C17 | C18 | C19 | 179.7° | 180.0° |
| C14 | C17 | C19 | C20 | 132.8° | 122.4° |
| C17 | C14 | C15 | N16 | 103.4° | 74.2° |
| C14 | C17 | C19 | C24 | 48.9° | 57.9° |
| C17 | C14 | C15 | H5 | 16.3° | 165.8° |
| C17 | C14 | C15 | H6 | 136.9° | 45.8° |
| C14 | C17 | C18 | H7 | 179.9° | 179.9° |
| C17 | C14 | C13 | H16 | 179.7° | 180.0° |
| C18 | C17 | C19 | C20 | 47.5° | 57.6° |
| C18 | C17 | C19 | C24 | 130.8° | 122.1° |
| C21 | C20 | C19 | H20 | 180.0° | 180.0° |
| C21 | C20 | C19 | C17 | 179.7° | 180.0° |
| C20 | C21 | C22 | H8 | 180.0° | 179.8° |
| C21 | C20 | C19 | C24 | 1.3° | 0.3° |
| C20 | C21 | C22 | C23 | 0.4° | 0.2° |
| C20 | C21 | C22 | H21 | 179.6° | 179.8° |
| C20 | C19 | C17 | C24 | 178.3° | 179.7° |
| C19 | C20 | C21 | C22 | 0.4° | 0.0° |
| C20 | C19 | C24 | C23 | 1.5° | 0.3° |
| C19 | C20 | C21 | H8 | 179.6° | 179.8° |
| C20 | C19 | C24 | H9 | 178.6° | 179.8° |
| N16 | C15 | H5 | H6 | 120.8° | 120.0° |
| C15 | N16 | H17 | H18 | 120.0° | 124.0° |
| C17 | C19 | C24 | C23 | 179.8° | 180.0° |
| C19 | C17 | C18 | H7 | 0.2° | 0.1° |
| C17 | C19 | C24 | H9 | 0.2° | 0.1° |
| C17 | C19 | C20 | H20 | 0.3° | 0.0° |
| C21 | C22 | C23 | H21 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.3° | 0.2° |
| C21 | C22 | C23 | C25 | 179.0° | 179.7° |
| C22 | C21 | C20 | H20 | 179.6° | 180.0° |
| C19 | C24 | C23 | C22 | 0.6° | 0.1° |
| C19 | C24 | C23 | H9 | 180.0° | 179.9° |
| C19 | C24 | C23 | C25 | 178.1° | 180.0° |
| C24 | C19 | C20 | H20 | 178.7° | 179.7° |
| C22 | C23 | C24 | C25 | 178.7° | 179.9° |
| C22 | C23 | C25 | O26 | 2.9° | 179.9° |
| C22 | C23 | C25 | N27 | 178.8° | 0.1° |
| C23 | C22 | C21 | H8 | 179.5° | 180.0° |
| C22 | C23 | C24 | H9 | 179.4° | 180.0° |
| C24 | C23 | C25 | O26 | 175.8° | 0.0° |
| C24 | C23 | C25 | N27 | 2.6° | 180.0° |
| C24 | C23 | C22 | H21 | 179.7° | 179.8° |
| C23 | C25 | O26 | N27 | 178.4° | 180.0° |
| C23 | C25 | N27 | C28 | 178.8° | 174.3° |
| C25 | C23 | C24 | H9 | 1.9° | 0.1° |
| C25 | C23 | C22 | H21 | 1.0° | 0.3° |
| C23 | C25 | N27 | H22 | 1.2° | 5.6° |
| O26 | C25 | N27 | C28 | 0.5° | 5.7° |
| O26 | C25 | N27 | H22 | 179.5° | 174.4° |
| C25 | N27 | C28 | H22 | 180.0° | 180.0° |
| C25 | N27 | C28 | C29 | 125.9° | 19.5° |
| C25 | N27 | C28 | C33 | 55.0° | 160.3° |
| N27 | C28 | C29 | C33 | 179.0° | 179.8° |
| N27 | C28 | C29 | C30 | 179.7° | 179.8° |
| N27 | C28 | C33 | F34 | 1.0° | 0.1° |
| N27 | C28 | C33 | C32 | 179.9° | 180.0° |
| N27 | C28 | C29 | H23 | 0.3° | 0.1° |
| C38 | O37 | C35 | C30 | 87.1° | 180.0° |
| C38 | O37 | C35 | O36 | 94.1° | 0.0° |
| O37 | C38 | H12 | H13 | 120.0° | 120.0° |
| O37 | C38 | H12 | H14 | 120.0° | 120.0° |
| O37 | C38 | H13 | H14 | 120.0° | 120.0° |
| C28 | C29 | C30 | H23 | 180.0° | 179.8° |
| C28 | C29 | C30 | C35 | 179.6° | 179.8° |
| C28 | C29 | C30 | C31 | 0.1° | 0.5° |
| C29 | C28 | C33 | F34 | 180.0° | 179.7° |
| C29 | C28 | C33 | C32 | 0.9° | 0.2° |
| C29 | C28 | N27 | H22 | 54.0° | 160.5° |
| C30 | C29 | C28 | C33 | 0.7° | 0.5° |
| C29 | C30 | C35 | O37 | 91.4° | 179.7° |
| C29 | C30 | C35 | C31 | 179.8° | 179.7° |
| C29 | C30 | C35 | O36 | 89.9° | 0.2° |
| C29 | C30 | C31 | C32 | 0.2° | 0.2° |
| C29 | C30 | C31 | H10 | 179.8° | 179.8° |
| C28 | C33 | F34 | C32 | 179.1° | 179.9° |
| C28 | C33 | C32 | C31 | 0.5° | 0.0° |
| C28 | C33 | C32 | H11 | 179.5° | 179.9° |
| C33 | C28 | N27 | H22 | 125.0° | 19.8° |
| C33 | C28 | C29 | H23 | 179.3° | 179.7° |
| O37 | C35 | C30 | O36 | 178.7° | 180.0° |
| O37 | C35 | C30 | C31 | 88.4° | 0.0° |
| C35 | O37 | C38 | H12 | 180.0° | 180.0° |
| C35 | O37 | C38 | H13 | 60.0° | 60.0° |
| C35 | O37 | C38 | H14 | 60.0° | 60.0° |
| C35 | C30 | C31 | C32 | 180.0° | 180.0° |
| C35 | C30 | C31 | H10 | 0.0° | 0.0° |
| C35 | C30 | C29 | H23 | 0.4° | 0.1° |
| C31 | C30 | C35 | O36 | 90.3° | 180.0° |
| C30 | C31 | C32 | C33 | 0.0° | 0.0° |
| C30 | C31 | C32 | H10 | 180.0° | 180.0° |
| C30 | C31 | C32 | H11 | 180.0° | 179.9° |
| C31 | C30 | C29 | H23 | 179.8° | 179.7° |
| F34 | C33 | C32 | C31 | 179.6° | 179.9° |
| F34 | C33 | C32 | H11 | 0.4° | 0.1° |
| C33 | C32 | C31 | H11 | 180.0° | 179.9° |
| C33 | C32 | C31 | H10 | 180.0° | 180.0° |
| H2 | C5 | C6 | H3 | 1.2° | 0.0° |
| H4 | C12 | C13 | H16 | 0.3° | 0.1° |
| H5 | C15 | N16 | H17 | 60.3° | 64.0° |
| H5 | C15 | N16 | H18 | 179.7° | 60.0° |
| H6 | C15 | N16 | H17 | 60.3° | 176.0° |
| H6 | C15 | N16 | H18 | 59.8° | 60.0° |
| H8 | C21 | C20 | H20 | 0.4° | 0.2° |
| H8 | C21 | C22 | H21 | 0.4° | 0.0° |
| H10 | C31 | C32 | H11 | 0.0° | 0.0° |
| H12 | C38 | H13 | H14 | 120.0° | 120.1° |
