3G4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL7 | C1 | sing | 1.74Å | 1.75Å | |
| C1 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.35Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.41Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.42Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | C8 | sing | 1.51Å | 1.50Å | |
| C6 | C5 | doub | 1.38Å | 1.41Å | Aromatic |
| C5 | S9 | sing | 1.76Å | 1.66Å | |
| S9 | O11 | doub | 1.42Å | 1.45Å | |
| S9 | O12 | doub | 1.42Å | 1.46Å | |
| S9 | N10 | sing | 1.66Å | 1.53Å | |
| N10 | C13 | sing | 1.39Å | 1.35Å | |
| C13 | N14 | doub | 1.32Å | 1.33Å | Aromatic |
| C13 | C18 | sing | 1.39Å | 1.42Å | Aromatic |
| N14 | C15 | sing | 1.32Å | 1.34Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C16 | sing | 1.39Å | 1.38Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.42Å | Aromatic |
| C15 | C19 | sing | 1.51Å | 1.51Å | |
| C19 | C20 | sing | 1.51Å | 1.42Å | |
| C20 | O22 | doub | 1.21Å | 1.25Å | |
| C20 | N21 | sing | 1.35Å | 1.34Å | |
| N21 | C23 | sing | 1.47Å | 1.50Å | |
| N21 | C24 | sing | 1.47Å | 1.45Å | |
| C23 | C26 | sing | 1.53Å | 1.54Å | |
| C24 | C25 | sing | 1.53Å | 1.52Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C8 | H8B | sing | 1.09Å | 1.10Å | |
| N10 | HN10 | sing | 0.97Å | 1.00Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H23A | sing | 1.09Å | 1.10Å | |
| C26 | H26 | sing | 1.09Å | 1.10Å | |
| C26 | H26A | sing | 1.09Å | 1.10Å | |
| C26 | H26B | sing | 1.09Å | 1.10Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C24 | H24A | sing | 1.09Å | 1.10Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C25 | H25A | sing | 1.09Å | 1.10Å | |
| C25 | H25B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL7 | C1 | C2 | 120.8° | 120.0° |
| CL7 | C1 | C6 | 117.9° | 120.0° |
| C2 | C1 | C6 | 121.2° | 119.9° |
| C1 | C2 | C3 | 119.2° | 120.0° |
| C1 | C2 | H2 | 120.4° | 120.0° |
| C1 | C6 | C8 | 118.0° | 120.0° |
| C1 | C6 | C5 | 121.1° | 120.0° |
| C2 | C3 | C4 | 119.7° | 120.1° |
| C3 | C2 | H2 | 120.4° | 120.0° |
| C2 | C3 | H3 | 120.2° | 120.0° |
| C3 | C4 | C5 | 119.5° | 120.0° |
| C4 | C3 | H3 | 120.2° | 120.0° |
| C3 | C4 | H4 | 120.3° | 120.0° |
| C4 | C5 | C6 | 119.3° | 120.0° |
| C4 | C5 | S9 | 120.1° | 120.0° |
| C5 | C4 | H4 | 120.2° | 120.0° |
| C8 | C6 | C5 | 121.0° | 120.0° |
| C6 | C8 | H8 | 109.5° | 109.4° |
| C6 | C8 | H8A | 109.5° | 109.5° |
| C6 | C8 | H8B | 109.5° | 109.4° |
| C6 | C5 | S9 | 120.6° | 120.0° |
| C5 | S9 | O11 | 109.8° | 106.4° |
| C5 | S9 | O12 | 109.4° | 106.4° |
| C5 | S9 | N10 | 109.7° | 107.2° |
| O11 | S9 | O12 | 109.3° | 123.1° |
| O11 | S9 | N10 | 109.8° | 106.4° |
| O12 | S9 | N10 | 108.9° | 106.4° |
| S9 | N10 | C13 | 121.3° | 120.0° |
| S9 | N10 | HN10 | 105.7° | 120.0° |
| N10 | C13 | N14 | 116.8° | 119.7° |
| N10 | C13 | C18 | 122.9° | 119.7° |
| C13 | N10 | HN10 | 105.7° | 120.1° |
| N14 | C13 | C18 | 120.2° | 120.6° |
| C13 | N14 | C15 | 121.9° | 121.7° |
| C13 | C18 | C17 | 119.2° | 119.1° |
| C13 | C18 | H18 | 120.4° | 120.5° |
| N14 | C15 | C16 | 120.3° | 120.8° |
| N14 | C15 | C19 | 118.0° | 119.6° |
| C18 | C17 | C16 | 118.8° | 118.5° |
| C17 | C18 | H18 | 120.4° | 120.5° |
| C18 | C17 | H17 | 120.6° | 120.7° |
| C17 | C16 | C15 | 119.4° | 119.4° |
| C16 | C17 | H17 | 120.6° | 120.8° |
| C17 | C16 | H16 | 120.3° | 120.3° |
| C16 | C15 | C19 | 121.7° | 119.6° |
| C15 | C16 | H16 | 120.3° | 120.3° |
| C15 | C19 | C20 | 118.0° | 109.4° |
| C15 | C19 | H19 | 106.7° | 109.5° |
| C15 | C19 | H19A | 104.7° | 109.5° |
| C19 | C20 | O22 | 125.9° | 120.0° |
| C19 | C20 | N21 | 115.6° | 120.0° |
| C20 | C19 | H19 | 106.7° | 109.5° |
| C20 | C19 | H19A | 104.7° | 109.4° |
| O22 | C20 | N21 | 113.1° | 120.0° |
| C20 | N21 | C23 | 122.5° | 120.0° |
| C20 | N21 | C24 | 122.2° | 120.0° |
| C23 | N21 | C24 | 115.2° | 120.0° |
| N21 | C23 | C26 | 111.5° | 109.5° |
| N21 | C23 | H23 | 108.8° | 109.5° |
| N21 | C23 | H23A | 108.3° | 109.4° |
| N21 | C24 | C25 | 110.6° | 109.5° |
| N21 | C24 | H24 | 109.1° | 109.5° |
| N21 | C24 | H24A | 108.8° | 109.5° |
| C26 | C23 | H23 | 108.8° | 109.5° |
| C26 | C23 | H23A | 108.4° | 109.5° |
| C23 | C26 | H26 | 109.5° | 109.5° |
| C23 | C26 | H26A | 109.4° | 109.5° |
| C23 | C26 | H26B | 109.5° | 109.5° |
| C25 | C24 | H24 | 109.1° | 109.5° |
| C25 | C24 | H24A | 108.9° | 109.5° |
| C24 | C25 | H25 | 109.5° | 109.5° |
| C24 | C25 | H25A | 109.4° | 109.5° |
| C24 | C25 | H25B | 109.4° | 109.5° |
| H8 | C8 | H8A | 109.5° | 109.5° |
| H8 | C8 | H8B | 109.4° | 109.5° |
| H8A | C8 | H8B | 109.5° | 109.5° |
| H19 | C19 | H19A | 116.4° | 109.5° |
| H23 | C23 | H23A | 111.1° | 109.5° |
| H26 | C26 | H26A | 109.5° | 109.5° |
| H26 | C26 | H26B | 109.4° | 109.5° |
| H26A | C26 | H26B | 109.5° | 109.5° |
| H24 | C24 | H24A | 110.3° | 109.4° |
| H25 | C25 | H25A | 109.5° | 109.4° |
| H25 | C25 | H25B | 109.5° | 109.5° |
| H25A | C25 | H25B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL7 | C1 | C2 | C6 | 178.2° | 179.7° |
| CL7 | C1 | C2 | C3 | 179.0° | 180.0° |
| CL7 | C1 | C6 | C8 | 0.6° | 0.1° |
| CL7 | C1 | C6 | C5 | 178.2° | 179.7° |
| CL7 | C1 | C2 | H2 | 1.0° | 0.1° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 1.4° | 0.0° |
| C2 | C1 | C6 | C8 | 178.8° | 179.7° |
| C2 | C1 | C6 | C5 | 0.0° | 0.6° |
| C1 | C2 | C3 | H3 | 178.6° | 180.0° |
| C6 | C1 | C2 | C3 | 0.9° | 0.3° |
| C1 | C6 | C5 | C4 | 0.3° | 0.6° |
| C1 | C6 | C8 | C5 | 178.8° | 179.7° |
| C1 | C6 | C5 | S9 | 179.0° | 179.7° |
| C6 | C1 | C2 | H2 | 179.1° | 179.8° |
| C1 | C6 | C8 | H8 | 93.4° | 85.5° |
| C1 | C6 | C8 | H8A | 146.6° | 154.5° |
| C1 | C6 | C8 | H8B | 26.6° | 34.4° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 1.1° | 0.0° |
| C2 | C3 | C4 | H4 | 178.9° | 180.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.3° | 0.3° |
| C3 | C4 | C5 | S9 | 178.5° | 180.0° |
| C4 | C3 | C2 | H2 | 178.6° | 179.9° |
| C4 | C5 | C6 | C8 | 179.0° | 179.7° |
| C4 | C5 | C6 | S9 | 178.7° | 179.7° |
| C4 | C5 | S9 | O11 | 157.0° | 131.0° |
| C4 | C5 | S9 | O12 | 83.0° | 1.8° |
| C4 | C5 | S9 | N10 | 36.3° | 115.4° |
| C5 | C4 | C3 | H3 | 178.9° | 180.0° |
| C8 | C6 | C5 | S9 | 2.2° | 0.0° |
| C6 | C8 | H8 | H8A | 120.0° | 120.0° |
| C6 | C8 | H8 | H8B | 120.0° | 119.9° |
| C6 | C8 | H8A | H8B | 120.0° | 120.0° |
| C6 | C5 | S9 | O11 | 24.3° | 49.3° |
| C6 | C5 | S9 | O12 | 95.7° | 177.9° |
| C6 | C5 | S9 | N10 | 145.0° | 64.3° |
| C6 | C5 | C4 | H4 | 179.8° | 179.7° |
| C5 | C6 | C8 | H8 | 87.8° | 94.2° |
| C5 | C6 | C8 | H8A | 32.2° | 25.8° |
| C5 | C6 | C8 | H8B | 152.2° | 145.9° |
| C5 | S9 | O11 | O12 | 120.0° | 122.9° |
| C5 | S9 | O11 | N10 | 120.6° | 114.1° |
| C5 | S9 | O12 | N10 | 119.8° | 114.1° |
| C5 | S9 | N10 | C13 | 50.7° | 63.3° |
| S9 | C5 | C4 | H4 | 1.5° | 0.0° |
| C5 | S9 | N10 | HN10 | 170.7° | 116.6° |
| O11 | S9 | O12 | N10 | 119.9° | 123.0° |
| O11 | S9 | N10 | C13 | 70.0° | 176.9° |
| O11 | S9 | N10 | HN10 | 50.0° | 3.1° |
| O12 | S9 | N10 | C13 | 170.4° | 50.2° |
| O12 | S9 | N10 | HN10 | 69.6° | 129.8° |
| S9 | N10 | C13 | HN10 | 120.0° | 180.0° |
| S9 | N10 | C13 | N14 | 179.2° | 5.2° |
| S9 | N10 | C13 | C18 | 2.4° | 174.5° |
| N10 | C13 | N14 | C18 | 178.5° | 179.7° |
| N10 | C13 | N14 | C15 | 179.7° | 180.0° |
| N10 | C13 | C18 | C17 | 179.4° | 180.0° |
| N10 | C13 | C18 | H18 | 0.6° | 0.0° |
| N14 | C13 | C18 | C17 | 1.0° | 0.3° |
| C13 | N14 | C15 | C16 | 0.0° | 0.1° |
| C13 | N14 | C15 | C19 | 179.1° | 180.0° |
| N14 | C13 | N10 | HN10 | 60.8° | 174.9° |
| N14 | C13 | C18 | H18 | 179.0° | 179.7° |
| C18 | C13 | N14 | C15 | 1.2° | 0.3° |
| C13 | C18 | C17 | H18 | 180.0° | 180.0° |
| C13 | C18 | C17 | C16 | 0.4° | 0.0° |
| C18 | C13 | N10 | HN10 | 117.6° | 5.4° |
| C13 | C18 | C17 | H17 | 179.6° | 180.0° |
| N14 | C15 | C16 | C17 | 1.4° | 0.2° |
| N14 | C15 | C16 | C19 | 179.1° | 180.0° |
| N14 | C15 | C19 | C20 | 171.1° | 57.1° |
| N14 | C15 | C16 | H16 | 178.6° | 180.0° |
| N14 | C15 | C19 | H19 | 68.9° | 62.9° |
| N14 | C15 | C19 | H19A | 55.1° | 177.0° |
| C18 | C17 | C16 | H17 | 180.0° | 180.0° |
| C18 | C17 | C16 | C15 | 1.5° | 0.2° |
| C18 | C17 | C16 | H16 | 178.5° | 180.0° |
| C17 | C16 | C15 | H16 | 180.0° | 179.7° |
| C17 | C16 | C15 | C19 | 177.7° | 179.7° |
| C16 | C17 | C18 | H18 | 179.6° | 179.9° |
| C16 | C15 | C19 | C20 | 9.8° | 122.9° |
| C15 | C16 | C17 | H17 | 178.5° | 179.7° |
| C16 | C15 | C19 | H19 | 110.2° | 117.1° |
| C16 | C15 | C19 | H19A | 125.8° | 3.0° |
| C15 | C19 | C20 | H19 | 120.0° | 120.0° |
| C15 | C19 | C20 | H19A | 116.0° | 119.9° |
| C15 | C19 | C20 | O22 | 74.7° | 4.6° |
| C15 | C19 | C20 | N21 | 77.4° | 175.4° |
| C19 | C15 | C16 | H16 | 2.3° | 0.0° |
| C15 | C19 | H19 | H19A | 116.5° | 120.0° |
| C19 | C20 | O22 | N21 | 152.7° | 179.9° |
| C19 | C20 | N21 | C23 | 22.6° | 5.0° |
| C19 | C20 | N21 | C24 | 160.8° | 175.1° |
| C20 | C19 | H19 | H19A | 116.5° | 120.0° |
| O22 | C20 | N21 | C23 | 178.3° | 175.1° |
| O22 | C20 | N21 | C24 | 5.1° | 4.9° |
| O22 | C20 | C19 | H19 | 45.3° | 115.4° |
| O22 | C20 | C19 | H19A | 169.4° | 124.6° |
| C20 | N21 | C23 | C24 | 176.9° | 180.0° |
| C20 | N21 | C23 | C26 | 89.2° | 90.0° |
| C20 | N21 | C24 | C25 | 147.4° | 94.7° |
| N21 | C20 | C19 | H19 | 162.6° | 64.5° |
| N21 | C20 | C19 | H19A | 38.6° | 55.5° |
| C20 | N21 | C23 | H23 | 150.8° | 150.0° |
| C20 | N21 | C23 | H23A | 29.9° | 30.0° |
| C20 | N21 | C24 | H24 | 27.4° | 145.2° |
| C20 | N21 | C24 | H24A | 93.0° | 25.3° |
| N21 | C23 | C26 | H23 | 120.0° | 120.0° |
| N21 | C23 | C26 | H23A | 119.1° | 120.0° |
| C23 | N21 | C24 | C25 | 35.7° | 85.3° |
| N21 | C23 | H23 | H23A | 119.1° | 120.0° |
| N21 | C23 | C26 | H26 | 45.1° | 180.0° |
| N21 | C23 | C26 | H26A | 165.1° | 60.0° |
| N21 | C23 | C26 | H26B | 74.8° | 60.0° |
| C23 | N21 | C24 | H24 | 155.7° | 34.8° |
| C23 | N21 | C24 | H24A | 83.8° | 154.7° |
| C24 | N21 | C23 | C26 | 93.9° | 90.0° |
| N21 | C24 | C25 | H24 | 120.0° | 120.1° |
| N21 | C24 | C25 | H24A | 119.5° | 120.0° |
| C24 | N21 | C23 | H23 | 26.1° | 30.0° |
| C24 | N21 | C23 | H23A | 146.9° | 150.0° |
| N21 | C24 | H24 | H24A | 119.5° | 120.0° |
| N21 | C24 | C25 | H25 | 168.0° | 59.9° |
| N21 | C24 | C25 | H25A | 72.0° | 60.0° |
| N21 | C24 | C25 | H25B | 48.0° | 180.0° |
| C26 | C23 | H23 | H23A | 119.2° | 120.0° |
| C23 | C26 | H26 | H26A | 120.0° | 120.0° |
| C23 | C26 | H26 | H26B | 120.0° | 120.0° |
| C23 | C26 | H26A | H26B | 120.0° | 120.0° |
| C25 | C24 | H24 | H24A | 119.6° | 120.0° |
| C24 | C25 | H25 | H25A | 120.0° | 120.0° |
| C24 | C25 | H25 | H25B | 120.0° | 120.1° |
| C24 | C25 | H25A | H25B | 120.0° | 120.1° |
| H2 | C2 | C3 | H3 | 1.4° | 0.1° |
| H3 | C3 | C4 | H4 | 1.1° | 0.0° |
| H8 | C8 | H8A | H8B | 120.0° | 120.0° |
| H18 | C18 | C17 | H17 | 0.4° | 0.0° |
| H17 | C17 | C16 | H16 | 1.5° | 0.0° |
| H23 | C23 | C26 | H26 | 74.9° | 60.0° |
| H23 | C23 | C26 | H26A | 45.1° | 180.0° |
| H23 | C23 | C26 | H26B | 165.1° | 60.0° |
| H23A | C23 | C26 | H26 | 164.3° | 60.0° |
| H23A | C23 | C26 | H26A | 75.8° | 60.0° |
| H23A | C23 | C26 | H26B | 44.3° | 180.0° |
| H26 | C26 | H26A | H26B | 120.0° | 120.0° |
| H24 | C24 | C25 | H25 | 48.0° | 180.0° |
| H24 | C24 | C25 | H25A | 168.0° | 60.1° |
| H24 | C24 | C25 | H25B | 72.0° | 60.0° |
| H24A | C24 | C25 | H25 | 72.4° | 60.1° |
| H24A | C24 | C25 | H25A | 47.6° | 180.0° |
| H24A | C24 | C25 | H25B | 167.6° | 60.0° |
| H25 | C25 | H25A | H25B | 120.0° | 119.9° |
