S64
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | O02 | sing | 1.43Å | 1.42Å | |
| O02 | C03 | sing | 1.36Å | 1.39Å | |
| C03 | C04 | doub | 1.39Å | 1.41Å | Aromatic |
| C03 | C17 | sing | 1.39Å | 1.43Å | Aromatic |
| C04 | C05 | sing | 1.38Å | 1.37Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.36Å | Aromatic |
| C05 | C06 | doub | 1.40Å | 1.43Å | Aromatic |
| C16 | C06 | sing | 1.40Å | 1.40Å | Aromatic |
| C06 | C07 | sing | 1.47Å | 1.54Å | |
| C07 | N08 | doub | 1.29Å | 1.74Å | |
| C07 | C15 | sing | 1.48Å | 1.40Å | |
| N08 | C09 | sing | 1.45Å | 1.62Å | |
| C14 | C15 | sing | 1.51Å | 1.47Å | |
| C14 | C13 | sing | 1.56Å | 1.78Å | |
| C15 | C11 | sing | 1.55Å | 1.89Å | |
| C09 | C10 | sing | 1.54Å | 1.74Å | |
| C13 | S12 | sing | 1.84Å | 1.82Å | |
| C11 | C10 | sing | 1.52Å | 1.39Å | |
| C11 | S12 | sing | 1.82Å | 1.50Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C17 | H6 | sing | 1.08Å | 1.08Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| C01 | H8 | sing | 1.09Å | 1.10Å | |
| C01 | H9 | sing | 1.09Å | 1.10Å | |
| C04 | H10 | sing | 1.08Å | 1.08Å | |
| C05 | H11 | sing | 1.08Å | 1.08Å | |
| C09 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.08Å | 1.08Å | |
| C09 | H12 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | O02 | C03 | 119.0° | 117.0° |
| O02 | C01 | H7 | 109.5° | 109.4° |
| O02 | C01 | H8 | 109.5° | 109.5° |
| O02 | C01 | H9 | 109.5° | 109.5° |
| O02 | C03 | C04 | 124.3° | 119.9° |
| O02 | C03 | C17 | 116.3° | 119.9° |
| C04 | C03 | C17 | 119.5° | 120.2° |
| C03 | C04 | C05 | 120.7° | 120.1° |
| C03 | C04 | H10 | 119.7° | 120.0° |
| C03 | C17 | C16 | 120.2° | 120.1° |
| C03 | C17 | H6 | 119.9° | 120.0° |
| C04 | C05 | C06 | 118.9° | 119.9° |
| C05 | C04 | H10 | 119.7° | 120.0° |
| C04 | C05 | H11 | 120.6° | 120.0° |
| C17 | C16 | C06 | 120.3° | 119.9° |
| C16 | C17 | H6 | 119.9° | 119.9° |
| C17 | C16 | H17 | 119.9° | 120.0° |
| C05 | C06 | C16 | 120.5° | 119.8° |
| C05 | C06 | C07 | 119.8° | 120.1° |
| C06 | C05 | H11 | 120.5° | 120.1° |
| C16 | C06 | C07 | 119.7° | 120.1° |
| C06 | C16 | H17 | 119.9° | 120.1° |
| C06 | C07 | N08 | 118.5° | 120.3° |
| C06 | C07 | C15 | 120.6° | 120.3° |
| N08 | C07 | C15 | 116.5° | 119.4° |
| C07 | N08 | C09 | 116.9° | 126.7° |
| C07 | C15 | C14 | 120.0° | 120.1° |
| C07 | C15 | C11 | 111.1° | 108.4° |
| C07 | C15 | H5 | 108.5° | 106.6° |
| N08 | C09 | C10 | 116.4° | 113.3° |
| N08 | C09 | H13 | 107.7° | 108.7° |
| N08 | C09 | H12 | 107.7° | 108.7° |
| C15 | C14 | C13 | 103.5° | 107.3° |
| C14 | C15 | C11 | 104.8° | 107.2° |
| C14 | C15 | H5 | 107.6° | 107.1° |
| C15 | C14 | H15 | 110.9° | 109.8° |
| C15 | C14 | H16 | 110.9° | 109.8° |
| C14 | C13 | S12 | 103.3° | 104.6° |
| C14 | C13 | H3 | 111.0° | 110.4° |
| C14 | C13 | H4 | 111.0° | 110.5° |
| C13 | C14 | H15 | 111.0° | 109.9° |
| C13 | C14 | H16 | 111.0° | 109.9° |
| C15 | C11 | C10 | 112.1° | 105.2° |
| C15 | C11 | S12 | 105.3° | 100.8° |
| C11 | C15 | H5 | 103.6° | 106.6° |
| C15 | C11 | H14 | 103.5° | 112.3° |
| C09 | C10 | C11 | 118.5° | 106.9° |
| C09 | C10 | H1 | 107.2° | 110.0° |
| C09 | C10 | H2 | 107.2° | 110.0° |
| C10 | C09 | H13 | 107.7° | 108.7° |
| C10 | C09 | H12 | 107.7° | 108.7° |
| C13 | S12 | C11 | 106.7° | 97.0° |
| S12 | C13 | H3 | 111.0° | 110.4° |
| S12 | C13 | H4 | 111.0° | 110.4° |
| C10 | C11 | S12 | 119.0° | 113.6° |
| C11 | C10 | H1 | 107.1° | 110.0° |
| C11 | C10 | H2 | 107.1° | 110.0° |
| C10 | C11 | H14 | 108.6° | 111.9° |
| S12 | C11 | H14 | 107.2° | 112.4° |
| H1 | C10 | H2 | 109.5° | 109.9° |
| H3 | C13 | H4 | 109.4° | 110.4° |
| H7 | C01 | H8 | 109.5° | 109.5° |
| H7 | C01 | H9 | 109.5° | 109.5° |
| H8 | C01 | H9 | 109.5° | 109.5° |
| H13 | C09 | H12 | 109.5° | 108.6° |
| H15 | C14 | H16 | 109.5° | 110.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | O02 | C03 | C04 | 0.5° | 180.0° |
| C01 | O02 | C03 | C17 | 179.1° | 0.1° |
| O02 | C01 | H7 | H8 | 120.0° | 120.0° |
| O02 | C01 | H7 | H9 | 120.0° | 120.0° |
| O02 | C01 | H8 | H9 | 120.0° | 120.0° |
| O02 | C03 | C04 | C17 | 179.6° | 179.9° |
| O02 | C03 | C04 | C05 | 179.7° | 180.0° |
| O02 | C03 | C17 | C16 | 179.4° | 179.9° |
| O02 | C03 | C17 | H6 | 0.6° | 0.3° |
| C03 | O02 | C01 | H7 | 180.0° | 60.0° |
| C03 | O02 | C01 | H8 | 60.0° | 60.0° |
| C03 | O02 | C01 | H9 | 60.0° | 180.0° |
| O02 | C03 | C04 | H10 | 0.3° | 0.1° |
| C03 | C04 | C05 | H10 | 180.0° | 179.9° |
| C04 | C03 | C17 | C16 | 0.9° | 0.0° |
| C03 | C04 | C05 | C06 | 0.5° | 0.1° |
| C04 | C03 | C17 | H6 | 179.1° | 179.8° |
| C03 | C04 | C05 | H11 | 179.4° | 180.0° |
| C17 | C03 | C04 | C05 | 0.0° | 0.0° |
| C03 | C17 | C16 | H6 | 180.0° | 179.8° |
| C03 | C17 | C16 | C06 | 1.2° | 0.1° |
| C17 | C03 | C04 | H10 | 180.0° | 180.0° |
| C03 | C17 | C16 | H17 | 178.8° | 179.8° |
| C04 | C05 | C06 | H11 | 180.0° | 179.9° |
| C04 | C05 | C06 | C16 | 0.3° | 0.0° |
| C04 | C05 | C06 | C07 | 179.9° | 180.0° |
| C17 | C16 | C06 | C05 | 0.6° | 0.0° |
| C17 | C16 | C06 | H17 | 180.0° | 179.7° |
| C17 | C16 | C06 | C07 | 179.2° | 179.9° |
| C05 | C06 | C16 | C07 | 179.8° | 179.9° |
| C05 | C06 | C07 | N08 | 45.9° | 33.2° |
| C05 | C06 | C07 | C15 | 110.0° | 146.8° |
| C06 | C05 | C04 | H10 | 179.5° | 180.0° |
| C05 | C06 | C16 | H17 | 179.4° | 179.7° |
| C16 | C06 | C07 | N08 | 133.9° | 146.7° |
| C16 | C06 | C07 | C15 | 70.2° | 33.3° |
| C06 | C16 | C17 | H6 | 178.8° | 179.8° |
| C16 | C06 | C05 | H11 | 179.7° | 180.0° |
| C06 | C07 | N08 | C15 | 156.9° | 180.0° |
| C06 | C07 | N08 | C09 | 173.0° | 178.3° |
| C06 | C07 | C15 | C14 | 32.0° | 25.2° |
| C06 | C07 | C15 | C11 | 154.6° | 148.8° |
| C06 | C07 | C15 | H5 | 92.1° | 96.8° |
| C07 | C06 | C05 | H11 | 0.1° | 0.1° |
| C07 | C06 | C16 | H17 | 0.8° | 0.2° |
| N08 | C07 | C15 | C14 | 171.7° | 154.9° |
| N08 | C07 | C15 | C11 | 49.1° | 31.3° |
| C07 | N08 | C09 | C10 | 11.7° | 5.5° |
| N08 | C07 | C15 | H5 | 64.2° | 83.2° |
| C07 | N08 | C09 | H13 | 109.4° | 126.5° |
| C07 | N08 | C09 | H12 | 132.7° | 115.4° |
| C15 | C07 | N08 | C09 | 30.1° | 1.7° |
| C07 | C15 | C14 | C11 | 125.6° | 124.2° |
| C07 | C15 | C14 | H5 | 124.6° | 121.7° |
| C07 | C15 | C14 | C13 | 165.4° | 174.3° |
| C07 | C15 | C11 | H5 | 116.4° | 114.5° |
| C07 | C15 | C11 | C10 | 60.3° | 63.9° |
| C07 | C15 | C11 | S12 | 168.9° | 177.8° |
| C07 | C15 | C11 | H14 | 56.5° | 57.9° |
| C07 | C15 | C14 | H15 | 75.6° | 54.8° |
| C07 | C15 | C14 | H16 | 46.3° | 66.3° |
| N08 | C09 | C10 | H13 | 121.0° | 121.0° |
| N08 | C09 | C10 | H12 | 121.0° | 120.9° |
| N08 | C09 | C10 | C11 | 24.5° | 39.0° |
| N08 | C09 | C10 | H1 | 145.7° | 158.4° |
| N08 | C09 | C10 | H2 | 96.8° | 80.3° |
| N08 | C09 | H13 | H12 | 116.8° | 118.1° |
| C15 | C14 | C13 | H15 | 119.0° | 119.4° |
| C15 | C14 | C13 | H16 | 119.0° | 119.4° |
| C14 | C15 | C11 | H5 | 112.6° | 114.5° |
| C15 | C14 | C13 | S12 | 31.3° | 27.8° |
| C14 | C15 | C11 | C10 | 168.7° | 165.0° |
| C14 | C15 | C11 | S12 | 37.9° | 46.7° |
| C15 | C14 | C13 | H3 | 87.7° | 91.0° |
| C15 | C14 | C13 | H4 | 150.4° | 146.6° |
| C14 | C15 | C11 | H14 | 74.5° | 73.1° |
| C15 | C14 | H15 | H16 | 122.8° | 121.0° |
| C13 | C14 | C15 | C11 | 39.8° | 50.1° |
| C14 | C13 | S12 | H3 | 119.0° | 118.8° |
| C14 | C13 | S12 | H4 | 119.0° | 118.8° |
| C14 | C13 | S12 | C11 | 6.4° | 0.2° |
| C14 | C13 | H3 | H4 | 122.8° | 122.4° |
| C13 | C14 | C15 | H5 | 70.0° | 64.1° |
| C13 | C14 | H15 | H16 | 122.8° | 121.1° |
| C15 | C11 | C10 | C09 | 43.8° | 67.5° |
| C15 | C11 | S12 | C13 | 15.2° | 25.9° |
| C15 | C11 | C10 | S12 | 123.4° | 109.2° |
| C15 | C11 | C10 | H14 | 113.7° | 122.1° |
| C15 | C11 | S12 | H14 | 109.8° | 119.7° |
| C15 | C11 | C10 | H1 | 165.1° | 173.1° |
| C15 | C11 | C10 | H2 | 77.4° | 51.9° |
| C11 | C15 | C14 | H15 | 158.8° | 69.4° |
| C11 | C15 | C14 | H16 | 79.3° | 169.5° |
| C09 | C10 | C11 | H1 | 121.3° | 119.4° |
| C09 | C10 | C11 | H2 | 121.3° | 119.4° |
| C09 | C10 | C11 | S12 | 167.3° | 176.7° |
| C09 | C10 | H1 | H2 | 116.0° | 121.3° |
| C10 | C09 | H13 | H12 | 116.9° | 118.1° |
| C09 | C10 | C11 | H14 | 69.9° | 54.7° |
| C13 | S12 | C11 | C10 | 141.9° | 137.9° |
| S12 | C13 | H3 | H4 | 122.9° | 122.4° |
| C13 | S12 | C11 | H14 | 94.6° | 93.8° |
| S12 | C13 | C14 | H15 | 150.3° | 91.6° |
| S12 | C13 | C14 | H16 | 87.7° | 147.2° |
| C10 | C11 | S12 | H14 | 123.5° | 128.3° |
| C11 | C10 | H1 | H2 | 115.9° | 121.2° |
| C10 | C11 | C15 | H5 | 56.1° | 50.5° |
| C11 | C10 | C09 | H13 | 96.5° | 160.1° |
| C11 | C10 | C09 | H12 | 145.5° | 81.9° |
| S12 | C11 | C10 | H1 | 71.4° | 63.9° |
| S12 | C11 | C10 | H2 | 46.0° | 57.3° |
| C11 | S12 | C13 | H3 | 112.6° | 118.6° |
| C11 | S12 | C13 | H4 | 125.4° | 119.0° |
| S12 | C11 | C15 | H5 | 74.7° | 67.8° |
| H1 | C10 | C09 | H13 | 24.7° | 80.6° |
| H1 | C10 | C11 | H14 | 51.4° | 64.7° |
| H1 | C10 | C09 | H12 | 93.3° | 37.5° |
| H2 | C10 | C09 | H13 | 142.2° | 40.7° |
| H2 | C10 | C11 | H14 | 168.8° | 174.1° |
| H2 | C10 | C09 | H12 | 24.2° | 158.8° |
| H3 | C13 | C14 | H15 | 31.3° | 149.6° |
| H3 | C13 | C14 | H16 | 153.3° | 28.4° |
| H4 | C13 | C14 | H15 | 90.6° | 27.2° |
| H4 | C13 | C14 | H16 | 31.3° | 94.0° |
| H5 | C15 | C11 | H14 | 172.9° | 172.4° |
| H5 | C15 | C14 | H15 | 49.0° | 176.5° |
| H5 | C15 | C14 | H16 | 170.9° | 55.3° |
| H6 | C17 | C16 | H17 | 1.2° | 0.0° |
| H7 | C01 | H8 | H9 | 120.0° | 120.0° |
| H10 | C04 | C05 | H11 | 0.5° | 0.1° |
