6S7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | C1 | sing | 1.53Å | 1.51Å | |
| C3 | C19 | sing | 1.53Å | 1.53Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C19 | N20 | sing | 1.47Å | 1.44Å | |
| C1 | C21 | sing | 1.53Å | 1.52Å | |
| C1 | C6 | sing | 1.53Å | 1.52Å | |
| C21 | N20 | sing | 1.47Å | 1.46Å | |
| C4 | N5 | sing | 1.47Å | 1.46Å | |
| C6 | N5 | sing | 1.47Å | 1.46Å | |
| N5 | C7 | sing | 1.40Å | 1.39Å | |
| C7 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | N11 | sing | 1.32Å | 1.34Å | Aromatic |
| C8 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| N11 | C10 | doub | 1.32Å | 1.34Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | O13 | sing | 1.36Å | 1.37Å | |
| C14 | O13 | sing | 1.43Å | 1.43Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C18 | N16 | sing | 1.47Å | 1.46Å | |
| C15 | N16 | sing | 1.47Å | 1.45Å | |
| N16 | C17 | sing | 1.47Å | 1.45Å | |
| C17 | H1 | sing | 1.09Å | 1.10Å | |
| C17 | H2 | sing | 1.09Å | 1.10Å | |
| C17 | H3 | sing | 1.09Å | 1.10Å | |
| C21 | H5 | sing | 1.09Å | 1.10Å | |
| C21 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C8 | H11 | sing | 1.08Å | 1.08Å | |
| C3 | H12 | sing | 1.09Å | 1.10Å | |
| C4 | H13 | sing | 1.09Å | 1.10Å | |
| C4 | H14 | sing | 1.09Å | 1.10Å | |
| C2 | H15 | sing | 1.09Å | 1.10Å | |
| C2 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| C15 | H20 | sing | 1.09Å | 1.10Å | |
| C15 | H21 | sing | 1.09Å | 1.10Å | |
| C6 | H22 | sing | 1.09Å | 1.10Å | |
| C6 | H23 | sing | 1.09Å | 1.10Å | |
| C19 | H24 | sing | 1.09Å | 1.10Å | |
| C19 | H25 | sing | 1.09Å | 1.10Å | |
| N20 | H26 | sing | 1.01Å | 1.00Å | |
| C1 | H28 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C2 | C1 | 109.7° | 108.3° |
| C2 | C3 | C19 | 111.6° | 108.8° |
| C2 | C3 | C4 | 110.3° | 108.9° |
| C2 | C3 | H12 | 108.6° | 110.5° |
| C3 | C2 | H15 | 109.4° | 109.7° |
| C3 | C2 | H16 | 109.4° | 109.7° |
| C2 | C1 | C21 | 110.1° | 108.9° |
| C2 | C1 | C6 | 110.3° | 108.8° |
| C1 | C2 | H15 | 109.4° | 109.6° |
| C1 | C2 | H16 | 109.4° | 109.7° |
| C2 | C1 | H28 | 109.4° | 109.7° |
| C19 | C3 | C4 | 108.8° | 109.1° |
| C3 | C19 | N20 | 110.5° | 109.4° |
| C19 | C3 | H12 | 108.6° | 109.7° |
| C3 | C19 | H24 | 109.2° | 109.4° |
| C3 | C19 | H25 | 109.2° | 109.5° |
| C3 | C4 | N5 | 111.1° | 109.4° |
| C4 | C3 | H12 | 108.8° | 109.7° |
| C3 | C4 | H13 | 109.1° | 109.4° |
| C3 | C4 | H14 | 109.1° | 109.5° |
| C19 | N20 | C21 | 116.6° | 111.4° |
| N20 | C19 | H24 | 109.2° | 109.5° |
| N20 | C19 | H25 | 109.2° | 109.5° |
| C19 | N20 | H26 | 107.7° | 111.1° |
| C21 | C1 | C6 | 108.7° | 109.1° |
| C1 | C21 | N20 | 107.6° | 109.5° |
| C1 | C21 | H5 | 109.9° | 109.5° |
| C1 | C21 | H6 | 109.9° | 109.4° |
| C21 | C1 | H28 | 109.2° | 109.8° |
| C1 | C6 | N5 | 114.2° | 109.5° |
| C1 | C6 | H22 | 108.3° | 109.5° |
| C1 | C6 | H23 | 108.3° | 109.5° |
| C6 | C1 | H28 | 109.2° | 110.5° |
| N20 | C21 | H5 | 109.9° | 109.5° |
| N20 | C21 | H6 | 110.0° | 109.4° |
| C21 | N20 | H26 | 107.7° | 111.0° |
| C4 | N5 | C6 | 128.5° | 111.3° |
| C4 | N5 | C7 | 113.9° | 111.0° |
| N5 | C4 | H13 | 109.1° | 109.5° |
| N5 | C4 | H14 | 109.1° | 109.5° |
| C6 | N5 | C7 | 117.4° | 111.0° |
| N5 | C6 | H22 | 108.3° | 109.5° |
| N5 | C6 | H23 | 108.3° | 109.4° |
| N5 | C7 | C12 | 119.5° | 120.5° |
| N5 | C7 | C8 | 120.1° | 120.4° |
| C12 | C7 | C8 | 120.4° | 119.1° |
| C7 | C12 | N11 | 120.0° | 120.8° |
| C7 | C12 | H9 | 120.0° | 119.6° |
| C7 | C8 | C9 | 117.9° | 118.3° |
| C7 | C8 | H11 | 121.0° | 120.8° |
| C12 | N11 | C10 | 121.2° | 121.8° |
| N11 | C12 | H9 | 120.0° | 119.6° |
| C8 | C9 | C10 | 120.0° | 119.1° |
| C8 | C9 | O13 | 121.2° | 120.5° |
| C9 | C8 | H11 | 121.0° | 120.8° |
| N11 | C10 | C9 | 120.5° | 120.8° |
| N11 | C10 | H10 | 119.8° | 119.6° |
| C10 | C9 | O13 | 118.9° | 120.4° |
| C9 | C10 | H10 | 119.7° | 119.6° |
| C9 | O13 | C14 | 124.3° | 117.0° |
| O13 | C14 | C15 | 104.3° | 109.5° |
| O13 | C14 | H7 | 110.8° | 109.5° |
| O13 | C14 | H8 | 110.8° | 109.4° |
| C14 | C15 | N16 | 108.6° | 109.5° |
| C15 | C14 | H7 | 110.8° | 109.5° |
| C15 | C14 | H8 | 110.8° | 109.5° |
| C14 | C15 | H20 | 109.7° | 109.5° |
| C14 | C15 | H21 | 109.7° | 109.5° |
| C18 | N16 | C15 | 118.6° | 111.0° |
| C18 | N16 | C17 | 122.0° | 111.0° |
| N16 | C18 | H17 | 109.5° | 109.5° |
| N16 | C18 | H18 | 109.5° | 109.5° |
| N16 | C18 | H19 | 109.4° | 109.5° |
| C15 | N16 | C17 | 119.3° | 111.0° |
| N16 | C15 | H20 | 109.7° | 109.5° |
| N16 | C15 | H21 | 109.7° | 109.5° |
| N16 | C17 | H1 | 109.5° | 109.4° |
| N16 | C17 | H2 | 109.5° | 109.5° |
| N16 | C17 | H3 | 109.4° | 109.5° |
| H1 | C17 | H2 | 109.5° | 109.5° |
| H1 | C17 | H3 | 109.5° | 109.5° |
| H2 | C17 | H3 | 109.5° | 109.5° |
| H5 | C21 | H6 | 109.5° | 109.5° |
| H7 | C14 | H8 | 109.5° | 109.5° |
| H13 | C4 | H14 | 109.5° | 109.5° |
| H15 | C2 | H16 | 109.5° | 109.7° |
| H17 | C18 | H18 | 109.5° | 109.4° |
| H17 | C18 | H19 | 109.4° | 109.5° |
| H18 | C18 | H19 | 109.5° | 109.4° |
| H20 | C15 | H21 | 109.5° | 109.4° |
| H22 | C6 | H23 | 109.5° | 109.5° |
| H24 | C19 | H25 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C2 | C1 | H15 | 120.0° | 119.7° |
| C3 | C2 | C1 | H16 | 120.0° | 119.7° |
| C2 | C3 | C19 | C4 | 122.0° | 118.7° |
| C2 | C3 | C19 | H12 | 119.7° | 121.0° |
| C2 | C3 | C4 | H12 | 119.1° | 121.1° |
| C2 | C3 | C19 | N20 | 49.9° | 60.0° |
| C3 | C2 | C1 | C21 | 59.0° | 59.4° |
| C3 | C2 | C1 | C6 | 60.9° | 59.4° |
| C2 | C3 | C4 | N5 | 39.3° | 59.9° |
| C2 | C3 | C4 | H13 | 81.0° | 60.1° |
| C2 | C3 | C4 | H14 | 159.5° | 179.9° |
| C3 | C2 | H15 | H16 | 119.9° | 120.6° |
| C2 | C3 | C19 | H24 | 170.0° | 179.9° |
| C2 | C3 | C19 | H25 | 70.3° | 60.0° |
| C3 | C2 | C1 | H28 | 179.0° | 179.5° |
| C1 | C2 | C3 | C19 | 53.8° | 59.4° |
| C1 | C2 | C3 | C4 | 67.3° | 59.4° |
| C2 | C1 | C21 | C6 | 120.9° | 118.6° |
| C2 | C1 | C21 | H28 | 120.1° | 120.1° |
| C2 | C1 | C6 | H28 | 120.2° | 120.6° |
| C2 | C1 | C21 | N20 | 59.4° | 59.8° |
| C2 | C1 | C6 | N5 | 29.4° | 59.9° |
| C2 | C1 | C21 | H5 | 60.3° | 179.9° |
| C2 | C1 | C21 | H6 | 179.2° | 60.1° |
| C1 | C2 | C3 | H12 | 173.5° | 180.0° |
| C1 | C2 | H15 | H16 | 119.9° | 120.6° |
| C2 | C1 | C6 | H22 | 150.1° | 60.1° |
| C2 | C1 | C6 | H23 | 91.3° | 179.9° |
| C19 | C3 | C4 | H12 | 118.1° | 120.2° |
| C3 | C19 | N20 | H24 | 120.2° | 119.9° |
| C3 | C19 | N20 | H25 | 120.2° | 120.0° |
| C3 | C19 | N20 | C21 | 54.3° | 61.3° |
| C19 | C3 | C4 | N5 | 83.5° | 58.8° |
| C19 | C3 | C4 | H13 | 156.2° | 178.8° |
| C19 | C3 | C4 | H14 | 36.7° | 61.2° |
| C19 | C3 | C2 | H15 | 66.2° | 60.2° |
| C19 | C3 | C2 | H16 | 173.8° | 179.2° |
| C3 | C19 | H24 | H25 | 119.5° | 120.0° |
| C3 | C19 | N20 | H26 | 66.7° | 62.9° |
| C4 | C3 | C19 | N20 | 72.2° | 58.7° |
| C3 | C4 | N5 | H13 | 120.3° | 120.0° |
| C3 | C4 | N5 | H14 | 120.2° | 120.0° |
| C3 | C4 | N5 | C6 | 9.7° | 61.3° |
| C3 | C4 | N5 | C7 | 174.3° | 174.5° |
| C3 | C4 | H13 | H14 | 119.3° | 120.0° |
| C4 | C3 | C2 | H15 | 172.6° | 179.1° |
| C4 | C3 | C2 | H16 | 52.7° | 60.3° |
| C4 | C3 | C19 | H24 | 48.0° | 61.2° |
| C4 | C3 | C19 | H25 | 167.7° | 178.7° |
| C19 | N20 | C21 | C1 | 58.8° | 61.3° |
| C19 | N20 | C21 | H26 | 121.0° | 124.3° |
| C19 | N20 | C21 | H5 | 61.0° | 178.7° |
| C19 | N20 | C21 | H6 | 178.4° | 58.7° |
| N20 | C19 | C3 | H12 | 169.6° | 179.0° |
| N20 | C19 | H24 | H25 | 119.5° | 120.0° |
| C21 | C1 | C6 | H28 | 119.1° | 120.7° |
| C1 | C21 | N20 | H5 | 119.7° | 120.0° |
| C1 | C21 | N20 | H6 | 119.7° | 119.9° |
| C21 | C1 | C6 | N5 | 91.3° | 58.7° |
| C1 | C21 | H5 | H6 | 120.8° | 120.0° |
| C21 | C1 | C2 | H15 | 61.0° | 60.3° |
| C21 | C1 | C2 | H16 | 179.1° | 179.1° |
| C21 | C1 | C6 | H22 | 29.4° | 178.8° |
| C21 | C1 | C6 | H23 | 148.0° | 61.2° |
| C1 | C21 | N20 | H26 | 62.3° | 63.0° |
| C6 | C1 | C21 | N20 | 61.4° | 58.8° |
| C1 | C6 | N5 | C4 | 4.6° | 61.3° |
| C1 | C6 | N5 | H22 | 120.7° | 120.0° |
| C1 | C6 | N5 | H23 | 120.7° | 120.0° |
| C1 | C6 | N5 | C7 | 179.6° | 174.5° |
| C6 | C1 | C21 | H5 | 178.8° | 61.3° |
| C6 | C1 | C21 | H6 | 58.3° | 178.7° |
| C6 | C1 | C2 | H15 | 179.1° | 179.1° |
| C6 | C1 | C2 | H16 | 59.2° | 60.3° |
| C1 | C6 | H22 | H23 | 117.8° | 120.1° |
| N20 | C21 | H5 | H6 | 120.9° | 120.0° |
| C21 | N20 | C19 | H24 | 174.5° | 178.8° |
| C21 | N20 | C19 | H25 | 65.9° | 58.7° |
| N20 | C21 | C1 | H28 | 179.5° | 180.0° |
| C4 | N5 | C6 | C7 | 175.8° | 124.2° |
| C4 | N5 | C7 | C12 | 32.0° | 0.0° |
| C4 | N5 | C7 | C8 | 146.4° | 179.4° |
| N5 | C4 | C3 | H12 | 158.4° | 179.0° |
| N5 | C4 | H13 | H14 | 119.3° | 120.0° |
| C4 | N5 | C6 | H22 | 125.3° | 58.7° |
| C4 | N5 | C6 | H23 | 116.1° | 178.7° |
| C6 | N5 | C7 | C12 | 151.6° | 124.4° |
| C6 | N5 | C7 | C8 | 30.0° | 55.1° |
| C6 | N5 | C4 | H13 | 110.5° | 58.7° |
| C6 | N5 | C4 | H14 | 130.0° | 178.7° |
| N5 | C6 | H22 | H23 | 117.8° | 119.9° |
| N5 | C6 | C1 | H28 | 149.6° | 179.5° |
| N5 | C7 | C12 | C8 | 178.4° | 179.5° |
| N5 | C7 | C12 | N11 | 178.0° | 180.0° |
| N5 | C7 | C8 | C9 | 178.1° | 180.0° |
| N5 | C7 | C12 | H9 | 1.9° | 0.2° |
| N5 | C7 | C8 | H11 | 1.9° | 0.3° |
| C7 | N5 | C4 | H13 | 65.4° | 65.5° |
| C7 | N5 | C4 | H14 | 54.1° | 54.5° |
| C7 | N5 | C6 | H22 | 58.9° | 65.4° |
| C7 | N5 | C6 | H23 | 59.7° | 54.5° |
| C7 | C12 | N11 | H9 | 180.0° | 179.8° |
| C12 | C7 | C8 | C9 | 0.3° | 0.6° |
| C7 | C12 | N11 | C10 | 0.1° | 0.3° |
| C12 | C7 | C8 | H11 | 179.7° | 179.7° |
| C8 | C7 | C12 | N11 | 0.4° | 0.6° |
| C7 | C8 | C9 | H11 | 180.0° | 179.7° |
| C7 | C8 | C9 | C10 | 0.0° | 0.3° |
| C7 | C8 | C9 | O13 | 180.0° | 179.8° |
| C8 | C7 | C12 | H9 | 179.6° | 179.7° |
| C12 | N11 | C10 | C9 | 0.3° | 0.0° |
| C12 | N11 | C10 | H10 | 179.7° | 180.0° |
| C8 | C9 | C10 | N11 | 0.4° | 0.0° |
| C8 | C9 | C10 | O13 | 179.9° | 179.9° |
| C8 | C9 | O13 | C14 | 1.2° | 180.0° |
| C8 | C9 | C10 | H10 | 179.6° | 180.0° |
| N11 | C10 | C9 | H10 | 180.0° | 180.0° |
| N11 | C10 | C9 | O13 | 179.7° | 180.0° |
| C10 | N11 | C12 | H9 | 179.9° | 180.0° |
| C10 | C9 | O13 | C14 | 178.8° | 0.1° |
| C10 | C9 | C8 | H11 | 180.0° | 180.0° |
| C9 | O13 | C14 | C15 | 167.2° | 180.0° |
| C9 | O13 | C14 | H7 | 73.6° | 59.9° |
| C9 | O13 | C14 | H8 | 48.1° | 60.0° |
| O13 | C9 | C10 | H10 | 0.3° | 0.0° |
| O13 | C9 | C8 | H11 | 0.0° | 0.1° |
| O13 | C14 | C15 | H7 | 119.2° | 120.0° |
| O13 | C14 | C15 | H8 | 119.2° | 120.0° |
| O13 | C14 | C15 | N16 | 170.7° | 65.0° |
| O13 | C14 | H7 | H8 | 122.4° | 120.0° |
| O13 | C14 | C15 | H20 | 69.4° | 55.0° |
| O13 | C14 | C15 | H21 | 50.9° | 175.0° |
| C14 | C15 | N16 | C18 | 76.4° | 170.0° |
| C14 | C15 | N16 | H20 | 119.9° | 120.0° |
| C14 | C15 | N16 | H21 | 119.8° | 120.0° |
| C14 | C15 | N16 | C17 | 106.2° | 66.0° |
| C15 | C14 | H7 | H8 | 122.4° | 120.0° |
| C14 | C15 | H20 | H21 | 120.4° | 120.0° |
| C18 | N16 | C15 | C17 | 177.4° | 123.9° |
| C18 | N16 | C17 | H1 | 180.0° | 60.0° |
| C18 | N16 | C17 | H2 | 60.0° | 180.0° |
| C18 | N16 | C17 | H3 | 60.0° | 60.0° |
| N16 | C18 | H17 | H18 | 120.0° | 120.0° |
| N16 | C18 | H17 | H19 | 120.0° | 120.1° |
| N16 | C18 | H18 | H19 | 120.0° | 120.0° |
| C18 | N16 | C15 | H20 | 43.5° | 50.0° |
| C18 | N16 | C15 | H21 | 163.7° | 70.0° |
| C15 | N16 | C17 | H1 | 2.7° | 176.0° |
| C15 | N16 | C17 | H2 | 122.7° | 56.0° |
| C15 | N16 | C17 | H3 | 117.3° | 64.0° |
| N16 | C15 | C14 | H7 | 51.5° | 175.0° |
| N16 | C15 | C14 | H8 | 70.1° | 55.0° |
| C15 | N16 | C18 | H17 | 180.0° | 60.0° |
| C15 | N16 | C18 | H18 | 60.0° | 60.0° |
| C15 | N16 | C18 | H19 | 60.0° | 180.0° |
| N16 | C15 | H20 | H21 | 120.4° | 120.0° |
| N16 | C17 | H1 | H2 | 120.0° | 120.0° |
| N16 | C17 | H1 | H3 | 120.0° | 120.0° |
| N16 | C17 | H2 | H3 | 120.0° | 120.0° |
| C17 | N16 | C18 | H17 | 2.7° | 64.0° |
| C17 | N16 | C18 | H18 | 122.7° | 176.1° |
| C17 | N16 | C18 | H19 | 117.3° | 56.1° |
| C17 | N16 | C15 | H20 | 133.9° | 173.9° |
| C17 | N16 | C15 | H21 | 13.6° | 54.0° |
| H1 | C17 | H2 | H3 | 120.0° | 120.1° |
| H5 | C21 | N20 | H26 | 178.0° | 57.0° |
| H5 | C21 | C1 | H28 | 59.8° | 60.0° |
| H6 | C21 | N20 | H26 | 57.4° | 177.1° |
| H6 | C21 | C1 | H28 | 60.8° | 60.0° |
| H7 | C14 | C15 | H20 | 171.4° | 65.0° |
| H7 | C14 | C15 | H21 | 68.3° | 55.0° |
| H8 | C14 | C15 | H20 | 49.8° | 175.0° |
| H8 | C14 | C15 | H21 | 170.0° | 65.0° |
| H12 | C3 | C4 | H13 | 38.1° | 61.0° |
| H12 | C3 | C4 | H14 | 81.4° | 59.0° |
| H12 | C3 | C2 | H15 | 53.5° | 60.3° |
| H12 | C3 | C2 | H16 | 66.5° | 60.3° |
| H12 | C3 | C19 | H24 | 70.2° | 59.1° |
| H12 | C3 | C19 | H25 | 49.5° | 61.0° |
| H15 | C2 | C1 | H28 | 59.0° | 59.8° |
| H16 | C2 | C1 | H28 | 60.9° | 60.8° |
| H17 | C18 | H18 | H19 | 120.0° | 120.0° |
| H22 | C6 | C1 | H28 | 89.7° | 60.5° |
| H23 | C6 | C1 | H28 | 28.9° | 59.5° |
| H24 | C19 | N20 | H26 | 53.5° | 57.0° |
| H25 | C19 | N20 | H26 | 173.1° | 177.1° |
