1CG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| F7 | C2 | sing | 1.35Å | 1.35Å | |
| C6 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | N8 | sing | 1.40Å | 1.35Å | |
| C5 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| O10 | S9 | doub | 1.42Å | 1.46Å | |
| C3 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| N8 | S9 | sing | 1.66Å | 1.60Å | |
| S9 | O11 | doub | 1.42Å | 1.44Å | |
| S9 | C12 | sing | 1.81Å | 1.65Å | |
| C12 | C14 | sing | 1.53Å | 1.54Å | |
| C12 | C13 | sing | 1.51Å | 1.47Å | |
| C14 | C15 | sing | 1.51Å | 1.52Å | |
| C16 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | O30 | sing | 1.34Å | 1.35Å | Aromatic |
| C13 | N27 | doub | 1.30Å | 1.35Å | Aromatic |
| C15 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| O30 | C29 | sing | 1.35Å | 1.40Å | Aromatic |
| N27 | C28 | sing | 1.36Å | 1.35Å | Aromatic |
| C17 | C18 | doub | 1.39Å | 1.37Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C29 | C28 | doub | 1.40Å | 1.35Å | Aromatic |
| C29 | C34 | sing | 1.39Å | 1.37Å | Aromatic |
| C28 | C31 | sing | 1.40Å | 1.37Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.38Å | Aromatic |
| C18 | N21 | sing | 1.40Å | 1.35Å | |
| C34 | C33 | doub | 1.38Å | 1.38Å | Aromatic |
| C31 | C32 | doub | 1.38Å | 1.37Å | Aromatic |
| N21 | C22 | sing | 1.35Å | 1.33Å | |
| C33 | C32 | sing | 1.39Å | 1.37Å | Aromatic |
| C22 | C23 | sing | 1.49Å | 1.44Å | |
| C22 | O24 | doub | 1.21Å | 1.19Å | |
| O25 | C23 | doub | 1.21Å | 1.30Å | |
| C23 | O26 | sing | 1.35Å | 1.20Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C17 | H3 | sing | 1.08Å | 1.08Å | |
| C20 | H4 | sing | 1.08Å | 1.08Å | |
| O26 | H5 | sing | 0.97Å | 0.95Å | |
| N21 | H6 | sing | 0.97Å | 1.00Å | |
| C16 | H7 | sing | 1.08Å | 1.08Å | |
| C19 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| N8 | H12 | sing | 0.97Å | 1.00Å | |
| C3 | H13 | sing | 1.08Å | 1.08Å | |
| C1 | H14 | sing | 1.08Å | 1.08Å | |
| C34 | H15 | sing | 1.08Å | 1.08Å | |
| C33 | H16 | sing | 1.08Å | 1.08Å | |
| C32 | H17 | sing | 1.08Å | 1.08Å | |
| C31 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C1 | C2 | 120.9° | 120.0° |
| C1 | C6 | C5 | 121.7° | 120.0° |
| C1 | C6 | H2 | 119.2° | 120.0° |
| C6 | C1 | H14 | 119.5° | 120.0° |
| C1 | C2 | F7 | 120.6° | 119.9° |
| C1 | C2 | C3 | 117.8° | 120.1° |
| C2 | C1 | H14 | 119.6° | 120.0° |
| F7 | C2 | C3 | 121.6° | 120.0° |
| C6 | C5 | N8 | 118.6° | 120.1° |
| C6 | C5 | C4 | 117.6° | 119.9° |
| C5 | C6 | H2 | 119.1° | 120.0° |
| C2 | C3 | C4 | 121.4° | 120.1° |
| C2 | C3 | H13 | 119.3° | 119.9° |
| N8 | C5 | C4 | 123.8° | 120.0° |
| C5 | N8 | S9 | 127.2° | 120.0° |
| C5 | N8 | H12 | 104.9° | 120.0° |
| C5 | C4 | C3 | 120.6° | 119.9° |
| C5 | C4 | H1 | 119.7° | 120.0° |
| O10 | S9 | N8 | 112.9° | 104.3° |
| O10 | S9 | O11 | 104.1° | 121.0° |
| O10 | S9 | C12 | 113.3° | 110.6° |
| C3 | C4 | H1 | 119.7° | 120.0° |
| C4 | C3 | H13 | 119.3° | 120.0° |
| N8 | S9 | O11 | 113.0° | 104.3° |
| N8 | S9 | C12 | 107.3° | 104.4° |
| S9 | N8 | H12 | 104.8° | 120.0° |
| O11 | S9 | C12 | 106.1° | 110.5° |
| S9 | C12 | C14 | 112.5° | 109.5° |
| S9 | C12 | C13 | 102.8° | 109.5° |
| S9 | C12 | H11 | 109.7° | 109.5° |
| C14 | C12 | C13 | 108.1° | 109.4° |
| C12 | C14 | C15 | 120.5° | 109.5° |
| C12 | C14 | H9 | 106.6° | 109.5° |
| C12 | C14 | H10 | 106.6° | 109.5° |
| C14 | C12 | H11 | 111.2° | 109.4° |
| C12 | C13 | O30 | 117.8° | 124.8° |
| C12 | C13 | N27 | 132.6° | 124.9° |
| C13 | C12 | H11 | 112.3° | 109.5° |
| C14 | C15 | C16 | 118.0° | 119.9° |
| C14 | C15 | C20 | 125.6° | 120.0° |
| C15 | C14 | H9 | 106.6° | 109.4° |
| C15 | C14 | H10 | 106.7° | 109.4° |
| C15 | C16 | C17 | 123.1° | 120.1° |
| C16 | C15 | C20 | 116.3° | 120.1° |
| C15 | C16 | H7 | 118.5° | 119.9° |
| C16 | C17 | C18 | 120.4° | 119.9° |
| C16 | C17 | H3 | 119.8° | 120.0° |
| C17 | C16 | H7 | 118.5° | 120.0° |
| O30 | C13 | N27 | 109.6° | 110.3° |
| C13 | O30 | C29 | 103.9° | 108.1° |
| C13 | N27 | C28 | 110.2° | 108.8° |
| C15 | C20 | C19 | 121.1° | 120.1° |
| C15 | C20 | H4 | 119.5° | 120.0° |
| O30 | C29 | C28 | 111.2° | 106.2° |
| O30 | C29 | C34 | 126.5° | 133.9° |
| N27 | C28 | C29 | 105.0° | 106.5° |
| N27 | C28 | C31 | 134.7° | 133.8° |
| C17 | C18 | C19 | 117.6° | 119.9° |
| C17 | C18 | N21 | 117.2° | 120.1° |
| C18 | C17 | H3 | 119.8° | 120.1° |
| C20 | C19 | C18 | 121.5° | 119.9° |
| C19 | C20 | H4 | 119.5° | 119.9° |
| C20 | C19 | H8 | 119.3° | 120.0° |
| C28 | C29 | C34 | 122.2° | 119.8° |
| C29 | C28 | C31 | 120.3° | 119.6° |
| C29 | C34 | C33 | 117.6° | 119.9° |
| C29 | C34 | H15 | 121.2° | 120.1° |
| C28 | C31 | C32 | 118.8° | 119.7° |
| C28 | C31 | H18 | 120.6° | 120.1° |
| C19 | C18 | N21 | 125.2° | 120.0° |
| C18 | C19 | H8 | 119.3° | 120.1° |
| C18 | N21 | C22 | 130.2° | 120.0° |
| C18 | N21 | H6 | 114.9° | 120.0° |
| C34 | C33 | C32 | 120.6° | 120.5° |
| C33 | C34 | H15 | 121.2° | 120.0° |
| C34 | C33 | H16 | 119.7° | 119.8° |
| C31 | C32 | C33 | 120.4° | 120.4° |
| C31 | C32 | H17 | 119.8° | 119.8° |
| C32 | C31 | H18 | 120.6° | 120.2° |
| N21 | C22 | C23 | 119.0° | 120.0° |
| N21 | C22 | O24 | 124.8° | 120.0° |
| C22 | N21 | H6 | 114.9° | 120.0° |
| C32 | C33 | H16 | 119.7° | 119.8° |
| C33 | C32 | H17 | 119.8° | 119.8° |
| C23 | C22 | O24 | 116.2° | 120.0° |
| C22 | C23 | O25 | 122.0° | 120.0° |
| C22 | C23 | O26 | 119.1° | 120.0° |
| O25 | C23 | O26 | 118.9° | 120.0° |
| C23 | O26 | H5 | 109.5° | 117.0° |
| H9 | C14 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C1 | C2 | H14 | 180.0° | 179.7° |
| C6 | C1 | C2 | F7 | 179.7° | 179.8° |
| C1 | C6 | C5 | H2 | 180.0° | 179.9° |
| C6 | C1 | C2 | C3 | 0.1° | 0.3° |
| C1 | C6 | C5 | N8 | 179.7° | 180.0° |
| C1 | C6 | C5 | C4 | 0.6° | 0.0° |
| C1 | C2 | F7 | C3 | 179.6° | 179.9° |
| C2 | C1 | C6 | C5 | 0.3° | 0.3° |
| C1 | C2 | C3 | C4 | 0.2° | 0.0° |
| C2 | C1 | C6 | H2 | 179.8° | 179.7° |
| C1 | C2 | C3 | H13 | 179.9° | 180.0° |
| F7 | C2 | C3 | C4 | 179.7° | 179.9° |
| F7 | C2 | C3 | H13 | 0.3° | 0.1° |
| F7 | C2 | C1 | H14 | 0.3° | 0.0° |
| C6 | C5 | N8 | C4 | 179.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.6° | 0.3° |
| C6 | C5 | N8 | S9 | 179.5° | 46.3° |
| C6 | C5 | C4 | H1 | 179.4° | 180.0° |
| C6 | C5 | N8 | H12 | 57.1° | 133.7° |
| C5 | C6 | C1 | H14 | 179.7° | 180.0° |
| C2 | C3 | C4 | C5 | 0.2° | 0.3° |
| C2 | C3 | C4 | H13 | 180.0° | 179.9° |
| C2 | C3 | C4 | H1 | 179.8° | 180.0° |
| C3 | C2 | C1 | H14 | 179.9° | 179.9° |
| C5 | N8 | S9 | O10 | 115.8° | 177.9° |
| N8 | C5 | C4 | C3 | 179.6° | 179.7° |
| C5 | N8 | S9 | H12 | 122.3° | 180.0° |
| C5 | N8 | S9 | O11 | 2.0° | 54.3° |
| C5 | N8 | S9 | C12 | 118.5° | 61.8° |
| N8 | C5 | C4 | H1 | 0.4° | 0.0° |
| N8 | C5 | C6 | H2 | 0.3° | 0.0° |
| C5 | C4 | C3 | H1 | 180.0° | 179.7° |
| C4 | C5 | N8 | S9 | 1.5° | 133.8° |
| C4 | C5 | C6 | H2 | 179.4° | 180.0° |
| C4 | C5 | N8 | H12 | 123.8° | 46.3° |
| C5 | C4 | C3 | H13 | 179.8° | 179.7° |
| O10 | S9 | N8 | O11 | 117.8° | 127.9° |
| O10 | S9 | N8 | C12 | 125.6° | 116.1° |
| O10 | S9 | O11 | C12 | 119.9° | 131.5° |
| O10 | S9 | C12 | C14 | 17.7° | 62.3° |
| O10 | S9 | C12 | C13 | 133.7° | 57.6° |
| O10 | S9 | C12 | H11 | 106.6° | 177.7° |
| O10 | S9 | N8 | H12 | 121.8° | 2.1° |
| N8 | S9 | O11 | C12 | 117.3° | 111.7° |
| N8 | S9 | C12 | C14 | 143.0° | 174.0° |
| N8 | S9 | C12 | C13 | 100.9° | 54.0° |
| N8 | S9 | C12 | H11 | 18.7° | 66.0° |
| O11 | S9 | C12 | C14 | 96.0° | 74.4° |
| O11 | S9 | C12 | C13 | 20.1° | 165.6° |
| O11 | S9 | C12 | H11 | 139.7° | 45.5° |
| O11 | S9 | N8 | H12 | 120.3° | 125.7° |
| S9 | C12 | C14 | C13 | 112.8° | 120.0° |
| S9 | C12 | C14 | H11 | 123.5° | 120.0° |
| S9 | C12 | C13 | H11 | 117.8° | 120.1° |
| S9 | C12 | C14 | C15 | 169.0° | 65.0° |
| S9 | C12 | C13 | O30 | 110.8° | 138.5° |
| S9 | C12 | C13 | N27 | 69.8° | 41.8° |
| S9 | C12 | C14 | H9 | 47.5° | 175.0° |
| S9 | C12 | C14 | H10 | 69.5° | 55.0° |
| C12 | S9 | N8 | H12 | 3.8° | 118.3° |
| C14 | C12 | C13 | H11 | 123.0° | 119.9° |
| C12 | C14 | C15 | H9 | 121.5° | 120.0° |
| C12 | C14 | C15 | H10 | 121.5° | 120.0° |
| C12 | C14 | C15 | C16 | 132.5° | 90.2° |
| C14 | C12 | C13 | O30 | 130.0° | 101.6° |
| C14 | C12 | C13 | N27 | 49.3° | 78.2° |
| C12 | C14 | C15 | C20 | 49.4° | 90.0° |
| C12 | C14 | H9 | H10 | 115.0° | 120.1° |
| C13 | C12 | C14 | C15 | 78.2° | 175.0° |
| C12 | C13 | O30 | N27 | 179.5° | 179.8° |
| C12 | C13 | O30 | C29 | 178.9° | 179.8° |
| C12 | C13 | N27 | C28 | 178.2° | 179.8° |
| C13 | C12 | C14 | H9 | 160.3° | 55.0° |
| C13 | C12 | C14 | H10 | 43.4° | 65.0° |
| C14 | C15 | C16 | C20 | 178.3° | 179.8° |
| C14 | C15 | C16 | C17 | 180.0° | 179.7° |
| C14 | C15 | C20 | C19 | 179.7° | 179.8° |
| C14 | C15 | C20 | H4 | 0.3° | 0.3° |
| C14 | C15 | C16 | H7 | 0.0° | 0.1° |
| C15 | C14 | H9 | H10 | 115.1° | 119.9° |
| C15 | C14 | C12 | H11 | 45.5° | 55.0° |
| C15 | C16 | C17 | H7 | 180.0° | 179.8° |
| C15 | C16 | C17 | C18 | 1.2° | 0.1° |
| C16 | C15 | C20 | C19 | 1.6° | 0.0° |
| C15 | C16 | C17 | H3 | 178.8° | 180.0° |
| C16 | C15 | C20 | H4 | 178.4° | 179.9° |
| C16 | C15 | C14 | H9 | 11.0° | 29.8° |
| C16 | C15 | C14 | H10 | 106.0° | 149.8° |
| C17 | C16 | C15 | C20 | 1.7° | 0.1° |
| C16 | C17 | C18 | H3 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 0.6° | 0.1° |
| C16 | C17 | C18 | N21 | 179.3° | 180.0° |
| O30 | C13 | N27 | C28 | 1.2° | 0.0° |
| C13 | O30 | C29 | C28 | 0.2° | 0.0° |
| C13 | O30 | C29 | C34 | 179.8° | 180.0° |
| O30 | C13 | C12 | H11 | 7.0° | 18.4° |
| N27 | C13 | O30 | C29 | 0.6° | 0.0° |
| C13 | N27 | C28 | C29 | 1.3° | 0.0° |
| C13 | N27 | C28 | C31 | 179.0° | 180.0° |
| N27 | C13 | C12 | H11 | 172.3° | 161.9° |
| C15 | C20 | C19 | H4 | 180.0° | 180.0° |
| C15 | C20 | C19 | C18 | 1.1° | 0.0° |
| C20 | C15 | C16 | H7 | 178.3° | 179.9° |
| C15 | C20 | C19 | H8 | 178.9° | 180.0° |
| C20 | C15 | C14 | H9 | 170.9° | 150.0° |
| C20 | C15 | C14 | H10 | 72.1° | 30.1° |
| O30 | C29 | C28 | N27 | 0.9° | 0.0° |
| O30 | C29 | C28 | C34 | 179.6° | 179.9° |
| O30 | C29 | C28 | C31 | 179.3° | 180.0° |
| O30 | C29 | C34 | C33 | 178.9° | 180.0° |
| O30 | C29 | C34 | H15 | 1.1° | 0.1° |
| N27 | C28 | C29 | C31 | 179.8° | 180.0° |
| N27 | C28 | C29 | C34 | 179.5° | 180.0° |
| N27 | C28 | C31 | C32 | 180.0° | 180.0° |
| N27 | C28 | C31 | H18 | 0.0° | 0.1° |
| C17 | C18 | C19 | C20 | 0.5° | 0.0° |
| C17 | C18 | C19 | N21 | 179.9° | 180.0° |
| C17 | C18 | N21 | C22 | 179.8° | 33.4° |
| C17 | C18 | N21 | H6 | 0.2° | 146.6° |
| C18 | C17 | C16 | H7 | 178.8° | 179.9° |
| C17 | C18 | C19 | H8 | 179.5° | 180.0° |
| C20 | C19 | C18 | H8 | 180.0° | 180.0° |
| C20 | C19 | C18 | N21 | 179.4° | 180.0° |
| C28 | C29 | C34 | C33 | 0.6° | 0.0° |
| C29 | C28 | C31 | C32 | 0.2° | 0.0° |
| C28 | C29 | C34 | H15 | 179.4° | 180.0° |
| C29 | C28 | C31 | H18 | 179.8° | 179.9° |
| C34 | C29 | C28 | C31 | 0.3° | 0.0° |
| C29 | C34 | C33 | H15 | 180.0° | 180.0° |
| C29 | C34 | C33 | C32 | 0.4° | 0.0° |
| C29 | C34 | C33 | H16 | 179.6° | 180.0° |
| C28 | C31 | C32 | H18 | 180.0° | 180.0° |
| C28 | C31 | C32 | C33 | 0.5° | 0.0° |
| C28 | C31 | C32 | H17 | 179.6° | 179.9° |
| C19 | C18 | N21 | C22 | 0.0° | 146.6° |
| C19 | C18 | C17 | H3 | 179.4° | 180.0° |
| C18 | C19 | C20 | H4 | 178.9° | 180.0° |
| C19 | C18 | N21 | H6 | 180.0° | 33.4° |
| C18 | N21 | C22 | H6 | 180.0° | 180.0° |
| C18 | N21 | C22 | C23 | 178.8° | 174.8° |
| C18 | N21 | C22 | O24 | 0.2° | 5.2° |
| N21 | C18 | C17 | H3 | 0.7° | 0.0° |
| N21 | C18 | C19 | H8 | 0.6° | 0.0° |
| C34 | C33 | C32 | C31 | 0.1° | 0.0° |
| C34 | C33 | C32 | H16 | 180.0° | 180.0° |
| C34 | C33 | C32 | H17 | 179.9° | 179.9° |
| C31 | C32 | C33 | H17 | 180.0° | 179.9° |
| C31 | C32 | C33 | H16 | 179.9° | 180.0° |
| N21 | C22 | C23 | O24 | 178.7° | 180.0° |
| N21 | C22 | C23 | O25 | 51.9° | 0.0° |
| N21 | C22 | C23 | O26 | 126.2° | 179.9° |
| C32 | C33 | C34 | H15 | 179.6° | 180.0° |
| C33 | C32 | C31 | H18 | 179.6° | 179.9° |
| C22 | C23 | O25 | O26 | 178.1° | 180.0° |
| C22 | C23 | O26 | H5 | 178.1° | 180.0° |
| C23 | C22 | N21 | H6 | 1.2° | 5.2° |
| O24 | C22 | C23 | O25 | 129.4° | 180.0° |
| O24 | C22 | C23 | O26 | 52.5° | 0.0° |
| O24 | C22 | N21 | H6 | 179.8° | 174.8° |
| O25 | C23 | O26 | H5 | 0.0° | 0.1° |
| H1 | C4 | C3 | H13 | 0.3° | 0.0° |
| H2 | C6 | C1 | H14 | 0.2° | 0.0° |
| H3 | C17 | C16 | H7 | 1.2° | 0.1° |
| H4 | C20 | C19 | H8 | 1.1° | 0.0° |
| H9 | C14 | C12 | H11 | 76.0° | 65.0° |
| H10 | C14 | C12 | H11 | 167.0° | 175.0° |
| H15 | C34 | C33 | H16 | 0.4° | 0.0° |
| H16 | C33 | C32 | H17 | 0.1° | 0.1° |
| H17 | C32 | C31 | H18 | 0.4° | 0.0° |
