S6D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C4 | sing | 1.54Å | 1.54Å | |
| C3 | C2 | sing | 1.54Å | 1.54Å | |
| C4 | N1 | sing | 1.47Å | 1.48Å | |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C2 | N1 | sing | 1.48Å | 1.49Å | |
| N1 | C5 | sing | 1.38Å | 1.42Å | |
| C5 | N3 | doub | 1.32Å | 1.35Å | Aromatic |
| C5 | N2 | sing | 1.33Å | 1.34Å | Aromatic |
| N3 | C8 | sing | 1.33Å | 1.34Å | Aromatic |
| N2 | C6 | doub | 1.32Å | 1.34Å | Aromatic |
| F1 | C16 | sing | 1.40Å | 1.34Å | |
| C12 | N4 | sing | 1.49Å | 1.46Å | |
| C12 | C11 | sing | 1.54Å | 1.53Å | |
| C8 | N4 | sing | 1.39Å | 1.38Å | |
| C8 | C7 | doub | 1.40Å | 1.40Å | Aromatic |
| C6 | C16 | sing | 1.51Å | 1.50Å | |
| C6 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
| N4 | C9 | sing | 1.49Å | 1.46Å | |
| C16 | F2 | sing | 1.40Å | 1.32Å | |
| C16 | F3 | sing | 1.40Å | 1.32Å | |
| C11 | C10 | sing | 1.54Å | 1.50Å | |
| C11 | C13 | sing | 1.53Å | 1.50Å | |
| O1 | C15 | doub | 1.21Å | 1.22Å | |
| C9 | C10 | sing | 1.54Å | 1.53Å | |
| C10 | C13 | sing | 1.53Å | 1.50Å | |
| C13 | C14 | sing | 1.53Å | 1.54Å | |
| C15 | C14 | sing | 1.51Å | 1.51Å | |
| C15 | O2 | sing | 1.34Å | 1.32Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| O2 | H19 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C3 | C2 | 88.4° | 83.6° |
| C3 | C4 | N1 | 88.2° | 88.0° |
| C3 | C4 | H1 | 114.5° | 113.5° |
| C3 | C4 | H2 | 114.5° | 113.5° |
| C4 | C3 | H11 | 114.5° | 114.1° |
| C4 | C3 | H12 | 114.4° | 114.2° |
| C3 | C2 | C1 | 117.4° | 113.5° |
| C3 | C2 | N1 | 87.7° | 87.9° |
| C3 | C2 | H10 | 112.8° | 113.5° |
| C2 | C3 | H11 | 114.4° | 114.2° |
| C2 | C3 | H12 | 114.5° | 114.1° |
| C4 | N1 | C2 | 92.7° | 87.8° |
| C4 | N1 | C5 | 125.7° | 111.0° |
| N1 | C4 | H1 | 114.5° | 113.5° |
| N1 | C4 | H2 | 114.5° | 113.5° |
| C1 | C2 | N1 | 109.6° | 113.5° |
| C2 | C1 | H7 | 109.5° | 109.5° |
| C2 | C1 | H8 | 109.5° | 109.5° |
| C2 | C1 | H9 | 109.5° | 109.4° |
| C1 | C2 | H10 | 113.1° | 112.8° |
| C2 | N1 | C5 | 123.1° | 111.0° |
| N1 | C2 | H10 | 113.7° | 113.5° |
| N1 | C5 | N3 | 116.8° | 119.2° |
| N1 | C5 | N2 | 117.2° | 119.2° |
| N3 | C5 | N2 | 125.9° | 121.6° |
| C5 | N3 | C8 | 117.9° | 120.6° |
| C5 | N2 | C6 | 114.5° | 120.9° |
| N3 | C8 | N4 | 115.9° | 120.5° |
| N3 | C8 | C7 | 121.8° | 119.0° |
| N2 | C6 | C16 | 114.2° | 120.3° |
| N2 | C6 | C7 | 125.3° | 119.3° |
| F1 | C16 | C6 | 112.3° | 109.4° |
| F1 | C16 | F2 | 106.2° | 109.5° |
| F1 | C16 | F3 | 106.9° | 109.5° |
| N4 | C12 | C11 | 105.6° | 104.6° |
| C12 | N4 | C8 | 120.8° | 111.0° |
| C12 | N4 | C9 | 112.6° | 104.2° |
| N4 | C12 | H15 | 110.5° | 110.4° |
| N4 | C12 | H16 | 110.4° | 110.4° |
| C12 | C11 | C10 | 107.8° | 105.1° |
| C12 | C11 | C13 | 112.8° | 118.1° |
| C12 | C11 | H14 | 120.1° | 118.2° |
| C11 | C12 | H15 | 110.4° | 110.4° |
| C11 | C12 | H16 | 110.5° | 110.4° |
| N4 | C8 | C7 | 122.4° | 120.5° |
| C8 | N4 | C9 | 126.6° | 111.0° |
| C8 | C7 | C6 | 114.5° | 118.5° |
| C8 | C7 | H3 | 122.7° | 120.8° |
| C16 | C6 | C7 | 120.6° | 120.4° |
| C6 | C16 | F2 | 112.2° | 109.5° |
| C6 | C16 | F3 | 112.8° | 109.4° |
| C6 | C7 | H3 | 122.8° | 120.7° |
| N4 | C9 | C10 | 105.3° | 104.6° |
| N4 | C9 | H4 | 110.5° | 110.4° |
| N4 | C9 | H5 | 110.5° | 110.5° |
| F2 | C16 | F3 | 105.9° | 109.5° |
| C10 | C11 | C13 | 60.1° | 59.7° |
| C11 | C10 | C9 | 107.7° | 105.0° |
| C11 | C10 | C13 | 60.0° | 59.7° |
| C11 | C10 | H13 | 119.1° | 123.1° |
| C10 | C11 | H14 | 120.7° | 121.8° |
| C11 | C13 | C10 | 59.9° | 60.5° |
| C11 | C13 | C14 | 120.5° | 117.4° |
| C11 | C13 | H6 | 114.7° | 117.4° |
| C13 | C11 | H14 | 120.7° | 119.5° |
| O1 | C15 | C14 | 123.2° | 119.9° |
| O1 | C15 | O2 | 123.0° | 120.0° |
| C9 | C10 | C13 | 118.1° | 118.1° |
| C10 | C9 | H4 | 110.5° | 110.4° |
| C10 | C9 | H5 | 110.5° | 110.4° |
| C9 | C10 | H13 | 118.5° | 117.6° |
| C10 | C13 | C14 | 122.5° | 117.4° |
| C10 | C13 | H6 | 114.7° | 117.4° |
| C13 | C10 | H13 | 119.0° | 119.5° |
| C13 | C14 | C15 | 113.2° | 109.5° |
| C14 | C13 | H6 | 114.1° | 115.6° |
| C13 | C14 | H17 | 108.5° | 109.5° |
| C13 | C14 | H18 | 108.5° | 109.5° |
| C14 | C15 | O2 | 113.8° | 120.0° |
| C15 | C14 | H17 | 108.5° | 109.4° |
| C15 | C14 | H18 | 108.5° | 109.4° |
| C15 | O2 | H19 | 109.5° | 117.0° |
| H1 | C4 | H2 | 109.5° | 112.7° |
| H4 | C9 | H5 | 109.5° | 110.3° |
| H7 | C1 | H8 | 109.4° | 109.5° |
| H7 | C1 | H9 | 109.4° | 109.5° |
| H8 | C1 | H9 | 109.5° | 109.5° |
| H11 | C3 | H12 | 109.5° | 113.4° |
| H15 | C12 | H16 | 109.4° | 110.5° |
| H17 | C14 | H18 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C3 | C2 | H11 | 116.3° | 113.6° |
| C4 | C3 | C2 | H12 | 116.2° | 113.6° |
| C3 | C4 | N1 | H1 | 116.2° | 114.8° |
| C3 | C4 | N1 | H2 | 116.2° | 114.8° |
| C4 | C3 | C2 | C1 | 123.8° | 140.8° |
| C4 | C3 | C2 | N1 | 12.8° | 26.0° |
| C3 | C4 | N1 | C5 | 148.3° | 138.7° |
| C3 | C4 | H1 | H2 | 130.1° | 130.8° |
| C4 | C3 | C2 | H10 | 101.9° | 88.7° |
| C4 | C3 | H11 | H12 | 130.0° | 133.1° |
| C3 | C2 | C1 | N1 | 97.8° | 98.3° |
| C3 | C2 | C1 | H10 | 134.2° | 130.8° |
| C3 | C2 | N1 | H10 | 114.0° | 114.8° |
| C3 | C2 | N1 | C5 | 150.0° | 138.7° |
| C2 | C3 | C4 | H1 | 103.3° | 88.8° |
| C2 | C3 | C4 | H2 | 129.1° | 140.9° |
| C3 | C2 | C1 | H7 | 180.0° | 38.4° |
| C3 | C2 | C1 | H8 | 60.0° | 81.6° |
| C3 | C2 | C1 | H9 | 60.0° | 158.4° |
| C2 | C3 | H11 | H12 | 130.0° | 133.1° |
| C4 | N1 | C2 | C1 | 131.7° | 141.8° |
| C4 | N1 | C2 | C5 | 136.7° | 111.6° |
| C4 | N1 | C5 | N3 | 144.2° | 81.6° |
| C4 | N1 | C5 | N2 | 34.9° | 98.5° |
| N1 | C4 | H1 | H2 | 130.1° | 130.8° |
| C4 | N1 | C2 | H10 | 100.6° | 87.8° |
| N1 | C4 | C3 | H11 | 103.3° | 87.6° |
| N1 | C4 | C3 | H12 | 129.2° | 139.6° |
| C1 | C2 | N1 | H10 | 127.7° | 130.5° |
| C1 | C2 | N1 | C5 | 91.6° | 106.6° |
| C2 | C1 | H7 | H8 | 120.0° | 120.0° |
| C2 | C1 | H7 | H9 | 120.0° | 120.0° |
| C2 | C1 | H8 | H9 | 120.0° | 120.0° |
| C1 | C2 | C3 | H11 | 7.5° | 27.2° |
| C1 | C2 | C3 | H12 | 120.0° | 105.6° |
| C2 | N1 | C5 | N3 | 21.7° | 177.5° |
| C2 | N1 | C5 | N2 | 157.4° | 2.6° |
| C2 | N1 | C4 | H1 | 102.8° | 87.8° |
| C2 | N1 | C4 | H2 | 129.6° | 141.9° |
| N1 | C2 | C1 | H7 | 82.1° | 59.9° |
| N1 | C2 | C1 | H8 | 37.8° | 180.0° |
| N1 | C2 | C1 | H9 | 157.9° | 60.0° |
| N1 | C2 | C3 | H11 | 103.4° | 87.6° |
| N1 | C2 | C3 | H12 | 129.0° | 139.7° |
| N1 | C5 | N3 | N2 | 179.0° | 179.9° |
| N1 | C5 | N3 | C8 | 178.7° | 180.0° |
| N1 | C5 | N2 | C6 | 177.8° | 180.0° |
| C5 | N1 | C4 | H1 | 32.1° | 23.9° |
| C5 | N1 | C4 | H2 | 95.5° | 106.5° |
| C5 | N1 | C2 | H10 | 36.1° | 23.9° |
| N3 | C5 | N2 | C6 | 1.3° | 0.1° |
| C5 | N3 | C8 | N4 | 178.6° | 179.9° |
| C5 | N3 | C8 | C7 | 1.1° | 0.0° |
| N2 | C5 | N3 | C8 | 0.3° | 0.1° |
| C5 | N2 | C6 | C16 | 179.1° | 180.0° |
| C5 | N2 | C6 | C7 | 1.0° | 0.0° |
| N3 | C8 | N4 | C12 | 1.9° | 115.4° |
| N3 | C8 | N4 | C7 | 179.7° | 180.0° |
| N3 | C8 | C7 | C6 | 1.3° | 0.0° |
| N3 | C8 | N4 | C9 | 176.9° | 0.0° |
| N3 | C8 | C7 | H3 | 178.7° | 180.0° |
| N2 | C6 | C16 | F1 | 57.1° | 115.0° |
| N2 | C6 | C7 | C8 | 0.2° | 0.0° |
| N2 | C6 | C16 | C7 | 180.0° | 180.0° |
| N2 | C6 | C16 | F2 | 62.4° | 5.0° |
| N2 | C6 | C16 | F3 | 178.0° | 125.0° |
| N2 | C6 | C7 | H3 | 179.7° | 180.0° |
| F1 | C16 | C6 | F2 | 119.5° | 120.0° |
| F1 | C16 | C6 | F3 | 120.9° | 120.0° |
| F1 | C16 | C6 | C7 | 123.0° | 65.0° |
| F1 | C16 | F2 | F3 | 113.4° | 120.0° |
| N4 | C12 | C11 | H15 | 119.4° | 118.8° |
| N4 | C12 | C11 | H16 | 119.4° | 118.8° |
| C12 | N4 | C8 | C9 | 178.8° | 115.4° |
| C12 | N4 | C8 | C7 | 177.8° | 64.6° |
| N4 | C12 | C11 | C10 | 0.2° | 23.8° |
| N4 | C12 | C11 | C13 | 64.2° | 87.2° |
| C12 | N4 | C9 | C10 | 10.6° | 39.5° |
| C12 | N4 | C9 | H4 | 108.8° | 158.3° |
| C12 | N4 | C9 | H5 | 129.9° | 79.4° |
| N4 | C12 | C11 | H14 | 143.7° | 115.9° |
| N4 | C12 | H15 | H16 | 121.8° | 122.4° |
| C11 | C12 | N4 | C8 | 174.1° | 159.0° |
| C11 | C12 | N4 | C9 | 6.9° | 39.5° |
| C12 | C11 | C10 | C13 | 106.6° | 114.1° |
| C12 | C11 | C10 | H14 | 143.3° | 137.9° |
| C12 | C11 | C13 | H14 | 151.9° | 156.6° |
| C12 | C11 | C10 | C9 | 6.1° | 0.0° |
| C12 | C11 | C13 | C14 | 149.7° | 160.7° |
| C12 | C11 | C13 | H6 | 7.3° | 16.0° |
| C12 | C11 | C10 | H13 | 144.8° | 138.4° |
| C11 | C12 | H15 | H16 | 121.8° | 122.4° |
| N4 | C8 | C7 | C6 | 178.4° | 180.0° |
| C8 | N4 | C9 | C10 | 170.5° | 159.1° |
| N4 | C8 | C7 | H3 | 1.6° | 0.1° |
| C8 | N4 | C9 | H4 | 70.2° | 82.1° |
| C8 | N4 | C9 | H5 | 51.2° | 40.2° |
| C8 | N4 | C12 | H15 | 54.7° | 40.3° |
| C8 | N4 | C12 | H16 | 66.4° | 82.2° |
| C8 | C7 | C6 | C16 | 179.7° | 180.0° |
| C8 | C7 | C6 | H3 | 180.0° | 179.9° |
| C7 | C8 | N4 | C9 | 3.3° | 180.0° |
| C6 | C16 | F2 | F3 | 123.5° | 120.0° |
| C16 | C6 | C7 | H3 | 0.3° | 0.0° |
| C7 | C6 | C16 | F2 | 117.5° | 175.0° |
| C7 | C6 | C16 | F3 | 2.1° | 55.0° |
| N4 | C9 | C10 | C11 | 10.0° | 23.9° |
| N4 | C9 | C10 | H4 | 119.3° | 118.8° |
| N4 | C9 | C10 | H5 | 119.3° | 118.9° |
| N4 | C9 | C10 | C13 | 54.9° | 87.2° |
| N4 | C9 | H4 | H5 | 121.9° | 122.4° |
| N4 | C9 | C10 | H13 | 148.9° | 117.3° |
| C9 | N4 | C12 | H15 | 126.3° | 79.3° |
| C9 | N4 | C12 | H16 | 112.5° | 158.2° |
| C10 | C11 | C13 | H14 | 110.1° | 111.7° |
| C11 | C10 | C9 | C13 | 64.8° | 63.4° |
| C11 | C10 | C9 | H13 | 138.9° | 141.1° |
| C11 | C10 | C13 | H13 | 108.8° | 113.3° |
| C10 | C11 | C13 | C14 | 112.3° | 107.6° |
| C11 | C10 | C9 | H4 | 109.4° | 142.7° |
| C11 | C10 | C9 | H5 | 129.3° | 95.0° |
| C10 | C11 | C13 | H6 | 105.3° | 107.6° |
| C10 | C11 | C12 | H15 | 119.6° | 95.0° |
| C10 | C11 | C12 | H16 | 119.2° | 142.6° |
| C11 | C13 | C14 | H6 | 142.6° | 145.4° |
| C11 | C13 | C14 | C15 | 93.9° | 116.0° |
| C13 | C11 | C12 | H15 | 55.2° | 31.6° |
| C13 | C11 | C12 | H16 | 176.4° | 154.0° |
| C11 | C13 | C14 | H17 | 26.7° | 4.1° |
| C11 | C13 | C14 | H18 | 145.5° | 124.1° |
| O1 | C15 | C14 | C13 | 24.0° | 0.0° |
| O1 | C15 | C14 | O2 | 179.8° | 180.0° |
| O1 | C15 | C14 | H17 | 96.5° | 120.0° |
| O1 | C15 | C14 | H18 | 144.6° | 120.0° |
| O1 | C15 | O2 | H19 | 0.0° | 0.0° |
| C9 | C10 | C13 | H13 | 156.1° | 155.0° |
| C9 | C10 | C13 | C14 | 155.9° | 160.7° |
| C10 | C9 | H4 | H5 | 121.9° | 122.4° |
| C9 | C10 | C13 | H6 | 10.3° | 15.9° |
| C9 | C10 | C11 | H14 | 137.2° | 137.9° |
| C10 | C13 | C14 | H6 | 145.8° | 145.4° |
| C10 | C13 | C14 | C15 | 165.5° | 174.8° |
| C13 | C10 | C9 | H4 | 174.2° | 154.0° |
| C13 | C10 | C9 | H5 | 64.5° | 31.7° |
| C10 | C13 | C14 | H17 | 44.9° | 65.1° |
| C10 | C13 | C14 | H18 | 73.9° | 54.9° |
| C13 | C14 | C15 | H17 | 120.6° | 120.1° |
| C13 | C14 | C15 | H18 | 120.6° | 120.0° |
| C13 | C14 | C15 | O2 | 155.8° | 180.0° |
| C14 | C13 | C10 | H13 | 0.2° | 5.7° |
| C14 | C13 | C11 | H14 | 2.2° | 4.1° |
| C13 | C14 | H17 | H18 | 118.3° | 120.0° |
| C15 | C14 | C13 | H6 | 48.7° | 29.4° |
| C15 | C14 | H17 | H18 | 118.3° | 119.9° |
| C14 | C15 | O2 | H19 | 179.8° | 180.0° |
| O2 | C15 | C14 | H17 | 83.6° | 59.9° |
| O2 | C15 | C14 | H18 | 35.2° | 60.0° |
| H1 | C4 | C3 | H11 | 140.5° | 157.6° |
| H1 | C4 | C3 | H12 | 13.0° | 24.8° |
| H2 | C4 | C3 | H11 | 12.9° | 27.2° |
| H2 | C4 | C3 | H12 | 114.6° | 105.6° |
| H4 | C9 | C10 | H13 | 29.6° | 1.5° |
| H5 | C9 | C10 | H13 | 91.8° | 123.8° |
| H6 | C13 | C10 | H13 | 145.8° | 139.1° |
| H6 | C13 | C11 | H14 | 144.6° | 140.6° |
| H6 | C13 | C14 | H17 | 169.3° | 149.4° |
| H6 | C13 | C14 | H18 | 71.8° | 90.6° |
| H7 | C1 | H8 | H9 | 120.0° | 120.0° |
| H7 | C1 | C2 | H10 | 45.8° | 169.2° |
| H8 | C1 | C2 | H10 | 165.8° | 49.2° |
| H9 | C1 | C2 | H10 | 74.1° | 70.8° |
| H10 | C2 | C3 | H11 | 141.8° | 157.6° |
| H10 | C2 | C3 | H12 | 14.3° | 24.9° |
| H13 | C10 | C11 | H14 | 1.4° | 0.5° |
| H14 | C11 | C12 | H15 | 96.8° | 125.3° |
| H14 | C11 | C12 | H16 | 24.4° | 2.9° |
