3C9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C22 | C21 | sing | 1.53Å | 1.53Å | |
| C22 | C23 | sing | 1.53Å | 1.54Å | |
| C21 | N2 | sing | 1.47Å | 1.48Å | |
| C23 | C18 | sing | 1.53Å | 1.55Å | |
| C26 | C24 | sing | 1.53Å | 1.54Å | |
| C20 | C24 | sing | 1.53Å | 1.53Å | |
| C20 | S1 | sing | 1.81Å | 1.82Å | |
| N2 | S1 | sing | 1.66Å | 1.66Å | |
| N2 | C10 | sing | 1.47Å | 1.49Å | |
| O14 | S1 | doub | 1.42Å | 1.44Å | |
| C24 | C25 | sing | 1.53Å | 1.52Å | |
| C18 | C10 | sing | 1.53Å | 1.53Å | |
| C18 | N13 | sing | 1.47Å | 1.47Å | |
| S1 | O15 | doub | 1.42Å | 1.41Å | |
| N13 | C3 | sing | 1.35Å | 1.35Å | |
| O17 | C3 | doub | 1.22Å | 1.22Å | |
| C3 | N4 | sing | 1.35Å | 1.36Å | |
| C12 | C16 | doub | 1.34Å | 1.35Å | Aromatic |
| C12 | C8 | sing | 1.46Å | 1.47Å | Aromatic |
| N5 | C8 | doub | 1.33Å | 1.35Å | Aromatic |
| N5 | C7 | sing | 1.32Å | 1.34Å | Aromatic |
| C16 | N11 | sing | 1.37Å | 1.38Å | Aromatic |
| C8 | C6 | sing | 1.41Å | 1.43Å | Aromatic |
| N4 | C7 | sing | 1.40Å | 1.40Å | |
| C7 | C19 | doub | 1.40Å | 1.41Å | Aromatic |
| N11 | C6 | sing | 1.38Å | 1.37Å | Aromatic |
| C6 | N9 | doub | 1.33Å | 1.34Å | Aromatic |
| C19 | N9 | sing | 1.32Å | 1.34Å | Aromatic |
| N4 | H1 | sing | 0.97Å | 1.00Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| N11 | H4 | sing | 0.97Å | 1.00Å | |
| C12 | H5 | sing | 1.08Å | 1.08Å | |
| N13 | H6 | sing | 0.97Å | 1.00Å | |
| C16 | H7 | sing | 1.08Å | 1.08Å | |
| C18 | H8 | sing | 1.09Å | 1.10Å | |
| C19 | H9 | sing | 1.08Å | 1.08Å | |
| C20 | H10 | sing | 1.09Å | 1.10Å | |
| C20 | H11 | sing | 1.09Å | 1.10Å | |
| C21 | H12 | sing | 1.09Å | 1.10Å | |
| C21 | H13 | sing | 1.09Å | 1.10Å | |
| C22 | H14 | sing | 1.09Å | 1.10Å | |
| C22 | H15 | sing | 1.09Å | 1.10Å | |
| C23 | H16 | sing | 1.09Å | 1.10Å | |
| C23 | H17 | sing | 1.09Å | 1.10Å | |
| C24 | H18 | sing | 1.09Å | 1.10Å | |
| C25 | H19 | sing | 1.09Å | 1.10Å | |
| C25 | H20 | sing | 1.09Å | 1.10Å | |
| C25 | H21 | sing | 1.09Å | 1.10Å | |
| C26 | H22 | sing | 1.09Å | 1.10Å | |
| C26 | H23 | sing | 1.09Å | 1.10Å | |
| C26 | H24 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | C22 | C23 | 108.3° | 109.3° |
| C22 | C21 | N2 | 111.4° | 108.8° |
| C22 | C21 | H12 | 109.0° | 109.6° |
| C22 | C21 | H13 | 109.0° | 109.7° |
| C21 | C22 | H14 | 109.7° | 109.5° |
| C21 | C22 | H15 | 109.7° | 109.5° |
| C22 | C23 | C18 | 111.4° | 109.6° |
| C23 | C22 | H14 | 109.7° | 109.6° |
| C23 | C22 | H15 | 109.8° | 109.4° |
| C22 | C23 | H16 | 109.0° | 109.5° |
| C22 | C23 | H17 | 109.0° | 109.5° |
| C21 | N2 | S1 | 118.1° | 120.6° |
| C21 | N2 | C10 | 124.0° | 118.8° |
| N2 | C21 | H12 | 109.0° | 109.5° |
| N2 | C21 | H13 | 109.0° | 109.6° |
| C23 | C18 | C10 | 110.2° | 109.3° |
| C23 | C18 | N13 | 103.8° | 109.4° |
| C23 | C18 | H8 | 109.3° | 109.5° |
| C18 | C23 | H16 | 109.0° | 109.6° |
| C18 | C23 | H17 | 109.0° | 109.2° |
| C26 | C24 | C20 | 108.3° | 109.5° |
| C26 | C24 | C25 | 107.8° | 109.4° |
| C26 | C24 | H18 | 110.8° | 109.5° |
| C24 | C26 | H22 | 109.5° | 109.5° |
| C24 | C26 | H23 | 109.5° | 109.5° |
| C24 | C26 | H24 | 109.5° | 109.5° |
| C24 | C20 | S1 | 110.5° | 109.5° |
| C20 | C24 | C25 | 107.7° | 109.5° |
| C24 | C20 | H10 | 109.2° | 109.5° |
| C24 | C20 | H11 | 109.2° | 109.5° |
| C20 | C24 | H18 | 111.0° | 109.5° |
| C20 | S1 | N2 | 99.3° | 104.4° |
| C20 | S1 | O14 | 114.7° | 110.6° |
| C20 | S1 | O15 | 111.2° | 110.5° |
| S1 | C20 | H10 | 109.2° | 109.5° |
| S1 | C20 | H11 | 109.2° | 109.5° |
| S1 | N2 | C10 | 117.9° | 120.6° |
| N2 | S1 | O14 | 104.1° | 104.3° |
| N2 | S1 | O15 | 104.8° | 104.3° |
| N2 | C10 | C18 | 112.3° | 108.7° |
| N2 | C10 | H2 | 108.8° | 109.6° |
| N2 | C10 | H3 | 108.7° | 109.6° |
| O14 | S1 | O15 | 119.7° | 121.1° |
| C25 | C24 | H18 | 111.1° | 109.5° |
| C24 | C25 | H19 | 109.5° | 109.5° |
| C24 | C25 | H20 | 109.5° | 109.5° |
| C24 | C25 | H21 | 109.5° | 109.5° |
| C10 | C18 | N13 | 113.5° | 109.5° |
| C18 | C10 | H2 | 108.7° | 109.6° |
| C18 | C10 | H3 | 108.7° | 109.7° |
| C10 | C18 | H8 | 109.5° | 109.5° |
| C18 | N13 | C3 | 118.6° | 120.0° |
| C18 | N13 | H6 | 120.7° | 120.0° |
| N13 | C18 | H8 | 110.4° | 109.5° |
| N13 | C3 | O17 | 117.6° | 120.0° |
| N13 | C3 | N4 | 122.4° | 120.0° |
| C3 | N13 | H6 | 120.7° | 120.0° |
| O17 | C3 | N4 | 120.0° | 120.0° |
| C3 | N4 | C7 | 121.2° | 120.0° |
| C3 | N4 | H1 | 119.4° | 120.0° |
| C16 | C12 | C8 | 105.8° | 107.0° |
| C12 | C16 | N11 | 112.0° | 110.0° |
| C16 | C12 | H5 | 127.1° | 126.6° |
| C12 | C16 | H7 | 124.0° | 125.0° |
| C12 | C8 | N5 | 133.6° | 134.0° |
| C12 | C8 | C6 | 106.1° | 106.0° |
| C8 | C12 | H5 | 127.1° | 126.5° |
| C8 | N5 | C7 | 119.5° | 119.6° |
| N5 | C8 | C6 | 120.3° | 120.0° |
| N5 | C7 | N4 | 121.7° | 119.9° |
| N5 | C7 | C19 | 119.8° | 120.2° |
| C16 | N11 | C6 | 108.2° | 109.9° |
| C16 | N11 | H4 | 125.9° | 125.0° |
| N11 | C16 | H7 | 124.0° | 125.1° |
| C8 | C6 | N11 | 108.0° | 107.1° |
| C8 | C6 | N9 | 119.5° | 119.6° |
| N4 | C7 | C19 | 118.4° | 119.9° |
| C7 | N4 | H1 | 119.4° | 120.0° |
| C7 | C19 | N9 | 121.7° | 120.5° |
| C7 | C19 | H9 | 119.1° | 119.7° |
| N11 | C6 | N9 | 132.5° | 133.3° |
| C6 | N11 | H4 | 125.9° | 125.1° |
| C6 | N9 | C19 | 119.2° | 120.0° |
| N9 | C19 | H9 | 119.1° | 119.7° |
| H2 | C10 | H3 | 109.5° | 109.6° |
| H10 | C20 | H11 | 109.5° | 109.5° |
| H12 | C21 | H13 | 109.5° | 109.6° |
| H14 | C22 | H15 | 109.5° | 109.5° |
| H16 | C23 | H17 | 109.5° | 109.5° |
| H19 | C25 | H20 | 109.5° | 109.5° |
| H19 | C25 | H21 | 109.4° | 109.4° |
| H20 | C25 | H21 | 109.5° | 109.5° |
| H22 | C26 | H23 | 109.4° | 109.4° |
| H22 | C26 | H24 | 109.5° | 109.5° |
| H23 | C26 | H24 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C21 | C22 | C23 | H14 | 119.8° | 120.0° |
| C21 | C22 | C23 | H15 | 119.8° | 119.9° |
| C22 | C21 | N2 | H12 | 120.3° | 119.8° |
| C22 | C21 | N2 | H13 | 120.3° | 120.0° |
| C21 | C22 | C23 | C18 | 63.7° | 61.1° |
| C22 | C21 | N2 | S1 | 145.1° | 126.4° |
| C22 | C21 | N2 | C10 | 37.7° | 53.9° |
| C22 | C21 | H12 | H13 | 119.1° | 120.5° |
| C21 | C22 | H14 | H15 | 120.5° | 120.1° |
| C21 | C22 | C23 | H16 | 176.0° | 178.6° |
| C21 | C22 | C23 | H17 | 56.6° | 58.6° |
| C23 | C22 | C21 | N2 | 49.3° | 54.5° |
| C22 | C23 | C18 | H16 | 120.3° | 120.2° |
| C22 | C23 | C18 | H17 | 120.3° | 119.9° |
| C22 | C23 | C18 | C10 | 60.3° | 61.2° |
| C22 | C23 | C18 | N13 | 61.5° | 178.9° |
| C22 | C23 | C18 | H8 | 179.3° | 58.9° |
| C23 | C22 | C21 | H12 | 70.9° | 65.2° |
| C23 | C22 | C21 | H13 | 169.6° | 174.4° |
| C23 | C22 | H14 | H15 | 120.5° | 120.1° |
| C22 | C23 | H16 | H17 | 119.1° | 120.0° |
| C21 | N2 | S1 | C20 | 90.7° | 90.3° |
| C21 | N2 | S1 | C10 | 177.3° | 179.7° |
| C21 | N2 | S1 | O14 | 27.8° | 25.8° |
| C21 | N2 | C10 | C18 | 33.9° | 53.9° |
| C21 | N2 | S1 | O15 | 154.3° | 153.7° |
| C21 | N2 | C10 | H2 | 86.5° | 173.6° |
| C21 | N2 | C10 | H3 | 154.3° | 66.1° |
| N2 | C21 | H12 | H13 | 119.2° | 120.2° |
| N2 | C21 | C22 | H14 | 70.5° | 174.6° |
| N2 | C21 | C22 | H15 | 169.2° | 65.3° |
| C23 | C18 | C10 | N2 | 42.3° | 54.7° |
| C23 | C18 | C10 | N13 | 115.9° | 119.9° |
| C23 | C18 | C10 | H8 | 120.3° | 120.0° |
| C23 | C18 | N13 | H8 | 117.0° | 120.1° |
| C23 | C18 | N13 | C3 | 97.2° | 85.2° |
| C23 | C18 | C10 | H2 | 78.1° | 174.4° |
| C23 | C18 | C10 | H3 | 162.7° | 65.2° |
| C23 | C18 | N13 | H6 | 82.8° | 94.9° |
| C18 | C23 | C22 | H14 | 56.1° | 178.9° |
| C18 | C23 | C22 | H15 | 176.5° | 58.8° |
| C18 | C23 | H16 | H17 | 119.1° | 119.7° |
| C26 | C24 | C20 | C25 | 116.3° | 120.0° |
| C26 | C24 | C20 | H18 | 121.9° | 120.0° |
| C26 | C24 | C20 | S1 | 174.1° | 65.0° |
| C26 | C24 | C25 | H18 | 121.5° | 120.0° |
| C26 | C24 | C20 | H10 | 53.9° | 175.0° |
| C26 | C24 | C20 | H11 | 65.8° | 55.0° |
| C26 | C24 | C25 | H19 | 180.0° | 60.0° |
| C26 | C24 | C25 | H20 | 60.0° | 60.0° |
| C26 | C24 | C25 | H21 | 60.0° | 180.0° |
| C24 | C26 | H22 | H23 | 120.0° | 120.0° |
| C24 | C26 | H22 | H24 | 120.0° | 120.0° |
| C24 | C26 | H23 | H24 | 120.0° | 120.0° |
| C24 | C20 | S1 | H10 | 120.1° | 120.0° |
| C24 | C20 | S1 | H11 | 120.2° | 120.0° |
| C24 | C20 | S1 | N2 | 174.2° | 180.0° |
| C24 | C20 | S1 | O14 | 63.9° | 68.4° |
| C20 | C24 | C25 | H18 | 121.8° | 120.0° |
| C24 | C20 | S1 | O15 | 75.8° | 68.4° |
| C24 | C20 | H10 | H11 | 119.5° | 120.0° |
| C20 | C24 | C25 | H19 | 63.3° | 60.0° |
| C20 | C24 | C25 | H20 | 56.7° | 180.0° |
| C20 | C24 | C25 | H21 | 176.7° | 60.0° |
| C20 | C24 | C26 | H22 | 180.0° | 59.9° |
| C20 | C24 | C26 | H23 | 60.0° | 60.0° |
| C20 | C24 | C26 | H24 | 60.0° | 180.0° |
| C20 | S1 | N2 | O14 | 118.5° | 116.1° |
| C20 | S1 | N2 | O15 | 115.0° | 116.0° |
| C20 | S1 | N2 | C10 | 86.6° | 90.0° |
| C20 | S1 | O14 | O15 | 136.1° | 131.5° |
| S1 | C20 | C24 | C25 | 69.6° | 175.0° |
| S1 | C20 | H10 | H11 | 119.6° | 120.0° |
| S1 | C20 | C24 | H18 | 52.2° | 55.0° |
| N2 | S1 | O14 | O15 | 116.5° | 116.8° |
| S1 | N2 | C10 | C18 | 148.9° | 126.4° |
| S1 | N2 | C10 | H2 | 90.7° | 6.6° |
| S1 | N2 | C10 | H3 | 28.5° | 113.7° |
| N2 | S1 | C20 | H10 | 54.1° | 60.0° |
| N2 | S1 | C20 | H11 | 65.6° | 60.0° |
| S1 | N2 | C21 | H12 | 94.6° | 113.8° |
| S1 | N2 | C21 | H13 | 24.9° | 6.4° |
| C10 | N2 | S1 | O14 | 154.9° | 153.9° |
| N2 | C10 | C18 | H2 | 120.4° | 119.8° |
| N2 | C10 | C18 | H3 | 120.4° | 119.8° |
| N2 | C10 | C18 | N13 | 73.6° | 174.6° |
| C10 | N2 | S1 | O15 | 28.4° | 26.0° |
| N2 | C10 | H2 | H3 | 118.7° | 120.3° |
| N2 | C10 | C18 | H8 | 162.6° | 65.3° |
| C10 | N2 | C21 | H12 | 82.5° | 65.9° |
| C10 | N2 | C21 | H13 | 158.0° | 173.8° |
| O14 | S1 | C20 | H10 | 56.2° | 171.6° |
| O14 | S1 | C20 | H11 | 176.0° | 51.6° |
| C25 | C24 | C20 | H10 | 170.3° | 55.0° |
| C25 | C24 | C20 | H11 | 50.6° | 65.0° |
| C24 | C25 | H19 | H20 | 120.0° | 120.0° |
| C24 | C25 | H19 | H21 | 120.0° | 120.0° |
| C24 | C25 | H20 | H21 | 120.0° | 120.0° |
| C25 | C24 | C26 | H22 | 63.7° | 60.1° |
| C25 | C24 | C26 | H23 | 56.3° | 180.0° |
| C25 | C24 | C26 | H24 | 176.3° | 60.0° |
| C10 | C18 | N13 | H8 | 123.3° | 120.1° |
| C10 | C18 | N13 | C3 | 143.1° | 155.0° |
| C18 | C10 | H2 | H3 | 118.7° | 120.5° |
| C10 | C18 | N13 | H6 | 36.9° | 24.9° |
| C10 | C18 | C23 | H16 | 179.4° | 178.7° |
| C10 | C18 | C23 | H17 | 60.0° | 58.7° |
| C18 | N13 | C3 | H6 | 180.0° | 179.9° |
| C18 | N13 | C3 | O17 | 3.5° | 0.0° |
| C18 | N13 | C3 | N4 | 177.0° | 180.0° |
| N13 | C18 | C10 | H2 | 165.9° | 65.7° |
| N13 | C18 | C10 | H3 | 46.8° | 54.7° |
| N13 | C18 | C23 | H16 | 58.7° | 58.7° |
| N13 | C18 | C23 | H17 | 178.2° | 61.2° |
| O15 | S1 | C20 | H10 | 164.0° | 51.6° |
| O15 | S1 | C20 | H11 | 44.3° | 171.6° |
| N13 | C3 | O17 | N4 | 179.5° | 180.0° |
| N13 | C3 | N4 | C7 | 3.6° | 174.9° |
| N13 | C3 | N4 | H1 | 176.4° | 5.1° |
| C3 | N13 | C18 | H8 | 19.8° | 34.9° |
| O17 | C3 | N4 | C7 | 177.0° | 5.1° |
| O17 | C3 | N4 | H1 | 3.0° | 174.9° |
| O17 | C3 | N13 | H6 | 176.5° | 179.9° |
| C3 | N4 | C7 | N5 | 8.4° | 5.1° |
| C3 | N4 | C7 | H1 | 180.0° | 180.0° |
| C3 | N4 | C7 | C19 | 168.1° | 174.9° |
| N4 | C3 | N13 | H6 | 3.0° | 0.1° |
| C16 | C12 | C8 | H5 | 180.0° | 180.0° |
| C16 | C12 | C8 | N5 | 180.0° | 180.0° |
| C12 | C16 | N11 | H7 | 180.0° | 180.0° |
| C16 | C12 | C8 | C6 | 0.6° | 0.0° |
| C12 | C16 | N11 | C6 | 0.9° | 0.0° |
| C12 | C16 | N11 | H4 | 179.1° | 180.0° |
| C12 | C8 | N5 | C6 | 179.3° | 180.0° |
| C12 | C8 | N5 | C7 | 179.3° | 179.9° |
| C8 | C12 | C16 | N11 | 0.9° | 0.0° |
| C12 | C8 | C6 | N11 | 0.1° | 0.0° |
| C12 | C8 | C6 | N9 | 179.6° | 180.0° |
| C8 | C12 | C16 | H7 | 179.1° | 180.0° |
| C8 | N5 | C7 | N4 | 176.7° | 180.0° |
| C8 | N5 | C7 | C19 | 0.3° | 0.1° |
| N5 | C8 | C6 | N11 | 179.6° | 180.0° |
| N5 | C8 | C6 | N9 | 0.1° | 0.0° |
| N5 | C8 | C12 | H5 | 0.0° | 0.0° |
| C7 | N5 | C8 | C6 | 0.0° | 0.0° |
| N5 | C7 | N4 | C19 | 176.4° | 179.9° |
| N5 | C7 | C19 | N9 | 0.5° | 0.1° |
| N5 | C7 | N4 | H1 | 171.6° | 174.8° |
| N5 | C7 | C19 | H9 | 179.5° | 180.0° |
| C16 | N11 | C6 | C8 | 0.4° | 0.0° |
| C16 | N11 | C6 | H4 | 180.0° | 180.0° |
| C16 | N11 | C6 | N9 | 179.9° | 180.0° |
| N11 | C16 | C12 | H5 | 179.1° | 180.0° |
| C8 | C6 | N11 | N9 | 179.7° | 180.0° |
| C8 | C6 | N9 | C19 | 0.0° | 0.0° |
| C8 | C6 | N11 | H4 | 179.6° | 180.0° |
| C6 | C8 | C12 | H5 | 179.4° | 179.9° |
| N4 | C7 | C19 | N9 | 177.0° | 180.0° |
| N4 | C7 | C19 | H9 | 3.0° | 0.0° |
| C7 | C19 | N9 | C6 | 0.3° | 0.0° |
| C7 | C19 | N9 | H9 | 180.0° | 180.0° |
| C19 | C7 | N4 | H1 | 11.9° | 5.1° |
| N11 | C6 | N9 | C19 | 179.7° | 180.0° |
| C6 | N11 | C16 | H7 | 179.1° | 180.0° |
| N9 | C6 | N11 | H4 | 0.1° | 0.0° |
| C6 | N9 | C19 | H9 | 179.7° | 180.0° |
| H2 | C10 | C18 | H8 | 42.1° | 54.4° |
| H3 | C10 | C18 | H8 | 77.0° | 174.8° |
| H4 | N11 | C16 | H7 | 0.8° | 0.0° |
| H5 | C12 | C16 | H7 | 0.9° | 0.1° |
| H6 | N13 | C18 | H8 | 160.2° | 145.0° |
| H8 | C18 | C23 | H16 | 59.0° | 61.3° |
| H8 | C18 | C23 | H17 | 60.4° | 178.8° |
| H10 | C20 | C24 | H18 | 67.9° | 65.0° |
| H11 | C20 | C24 | H18 | 172.4° | 175.0° |
| H12 | C21 | C22 | H14 | 169.3° | 54.8° |
| H12 | C21 | C22 | H15 | 48.9° | 174.9° |
| H13 | C21 | C22 | H14 | 49.8° | 65.5° |
| H13 | C21 | C22 | H15 | 70.5° | 54.5° |
| H14 | C22 | C23 | H16 | 64.2° | 58.6° |
| H14 | C22 | C23 | H17 | 176.4° | 61.4° |
| H15 | C22 | C23 | H16 | 56.2° | 61.5° |
| H15 | C22 | C23 | H17 | 63.2° | 178.5° |
| H18 | C24 | C25 | H19 | 58.5° | 180.0° |
| H18 | C24 | C25 | H20 | 178.5° | 60.0° |
| H18 | C24 | C25 | H21 | 61.5° | 60.0° |
| H18 | C24 | C26 | H22 | 58.0° | 179.9° |
| H18 | C24 | C26 | H23 | 178.0° | 60.0° |
| H18 | C24 | C26 | H24 | 62.0° | 60.0° |
| H19 | C25 | H20 | H21 | 119.9° | 120.0° |
| H22 | C26 | H23 | H24 | 120.0° | 120.0° |
