83S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C03 | C02 | sing | 1.53Å | 1.62Å | |
| C11 | C10 | sing | 1.47Å | 1.52Å | |
| C11 | O12 | doub | 1.21Å | 1.27Å | |
| C09 | C10 | sing | 1.40Å | 1.41Å | Aromatic |
| C09 | C07 | doub | 1.39Å | 1.39Å | Aromatic |
| O08 | C07 | sing | 1.36Å | 1.36Å | |
| C10 | C04 | doub | 1.40Å | 1.44Å | Aromatic |
| C07 | C06 | sing | 1.40Å | 1.42Å | Aromatic |
| O14 | C13 | doub | 1.22Å | 1.25Å | |
| C04 | C02 | sing | 1.51Å | 1.52Å | |
| C04 | C05 | sing | 1.38Å | 1.35Å | Aromatic |
| C06 | C05 | doub | 1.40Å | 1.41Å | Aromatic |
| C06 | C13 | sing | 1.48Å | 1.51Å | |
| C02 | C01 | sing | 1.53Å | 1.48Å | |
| C13 | N15 | sing | 1.35Å | 1.38Å | |
| N15 | C16 | sing | 1.47Å | 1.43Å | |
| N15 | C23 | sing | 1.47Å | 1.44Å | |
| C16 | C17 | sing | 1.51Å | 1.49Å | |
| C23 | C22 | sing | 1.51Å | 1.48Å | |
| C17 | C22 | sing | 1.38Å | 1.41Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.37Å | Aromatic |
| C22 | C21 | doub | 1.38Å | 1.37Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.41Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.42Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C23 | H1 | sing | 1.09Å | 1.10Å | |
| C23 | H2 | sing | 1.09Å | 1.10Å | |
| C20 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| C18 | H5 | sing | 1.08Å | 1.08Å | |
| C19 | H6 | sing | 1.08Å | 1.08Å | |
| C21 | H7 | sing | 1.08Å | 1.08Å | |
| C01 | H8 | sing | 1.09Å | 1.10Å | |
| C01 | H9 | sing | 1.09Å | 1.10Å | |
| C01 | H10 | sing | 1.09Å | 1.10Å | |
| C02 | H11 | sing | 1.09Å | 1.10Å | |
| C03 | H12 | sing | 1.09Å | 1.10Å | |
| C03 | H13 | sing | 1.09Å | 1.10Å | |
| C03 | H14 | sing | 1.09Å | 1.10Å | |
| C05 | H15 | sing | 1.08Å | 1.08Å | |
| O08 | H16 | sing | 0.97Å | 0.95Å | |
| C09 | H17 | sing | 1.08Å | 1.08Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C03 | C02 | C04 | 107.8° | 109.5° |
| C03 | C02 | C01 | 112.6° | 109.5° |
| C03 | C02 | H11 | 106.8° | 109.5° |
| C02 | C03 | H12 | 109.5° | 109.5° |
| C02 | C03 | H13 | 109.5° | 109.5° |
| C02 | C03 | H14 | 109.4° | 109.5° |
| C10 | C11 | O12 | 119.0° | 120.0° |
| C11 | C10 | C09 | 118.0° | 120.0° |
| C11 | C10 | C04 | 121.2° | 120.0° |
| C10 | C11 | H4 | 120.5° | 120.0° |
| O12 | C11 | H4 | 120.5° | 120.0° |
| C10 | C09 | C07 | 119.0° | 119.9° |
| C09 | C10 | C04 | 120.7° | 120.0° |
| C10 | C09 | H17 | 120.5° | 120.1° |
| C09 | C07 | O08 | 122.8° | 120.0° |
| C09 | C07 | C06 | 119.5° | 119.9° |
| C07 | C09 | H17 | 120.5° | 120.1° |
| O08 | C07 | C06 | 117.7° | 120.1° |
| C07 | O08 | H16 | 109.5° | 114.0° |
| C10 | C04 | C02 | 125.4° | 119.9° |
| C10 | C04 | C05 | 119.3° | 120.1° |
| C07 | C06 | C05 | 121.2° | 120.0° |
| C07 | C06 | C13 | 119.0° | 120.0° |
| O14 | C13 | C06 | 120.5° | 120.1° |
| O14 | C13 | N15 | 118.7° | 119.9° |
| C02 | C04 | C05 | 115.1° | 120.0° |
| C04 | C02 | C01 | 112.9° | 109.5° |
| C04 | C02 | H11 | 107.9° | 109.5° |
| C04 | C05 | C06 | 120.2° | 120.1° |
| C04 | C05 | H15 | 119.9° | 119.9° |
| C05 | C06 | C13 | 119.8° | 120.0° |
| C06 | C05 | H15 | 119.9° | 120.0° |
| C06 | C13 | N15 | 119.9° | 120.0° |
| C02 | C01 | H8 | 109.5° | 109.4° |
| C02 | C01 | H9 | 109.4° | 109.4° |
| C02 | C01 | H10 | 109.5° | 109.5° |
| C01 | C02 | H11 | 108.5° | 109.4° |
| C13 | N15 | C16 | 124.2° | 126.6° |
| C13 | N15 | C23 | 125.9° | 126.6° |
| C16 | N15 | C23 | 109.8° | 106.8° |
| N15 | C16 | C17 | 105.4° | 107.7° |
| N15 | C16 | H18 | 110.5° | 109.7° |
| N15 | C16 | H19 | 110.5° | 109.8° |
| N15 | C23 | C22 | 105.2° | 107.7° |
| N15 | C23 | H1 | 110.5° | 109.8° |
| N15 | C23 | H2 | 110.6° | 109.8° |
| C16 | C17 | C22 | 108.5° | 108.9° |
| C16 | C17 | C18 | 130.9° | 131.2° |
| C17 | C16 | H18 | 110.5° | 109.8° |
| C17 | C16 | H19 | 110.5° | 109.8° |
| C23 | C22 | C17 | 108.5° | 108.9° |
| C23 | C22 | C21 | 131.3° | 131.2° |
| C22 | C23 | H1 | 110.5° | 109.8° |
| C22 | C23 | H2 | 110.5° | 109.9° |
| C22 | C17 | C18 | 120.6° | 119.9° |
| C17 | C22 | C21 | 120.2° | 120.0° |
| C17 | C18 | C19 | 119.7° | 120.1° |
| C17 | C18 | H5 | 120.1° | 120.0° |
| C22 | C21 | C20 | 119.4° | 120.0° |
| C22 | C21 | H7 | 120.3° | 119.9° |
| C18 | C19 | C20 | 119.5° | 120.0° |
| C19 | C18 | H5 | 120.1° | 120.0° |
| C18 | C19 | H6 | 120.2° | 120.0° |
| C21 | C20 | C19 | 120.5° | 120.0° |
| C21 | C20 | H3 | 119.7° | 120.0° |
| C20 | C21 | H7 | 120.3° | 120.0° |
| C19 | C20 | H3 | 119.8° | 120.0° |
| C20 | C19 | H6 | 120.3° | 120.0° |
| H1 | C23 | H2 | 109.5° | 109.8° |
| H8 | C01 | H9 | 109.5° | 109.5° |
| H8 | C01 | H10 | 109.5° | 109.5° |
| H9 | C01 | H10 | 109.5° | 109.5° |
| H12 | C03 | H13 | 109.4° | 109.5° |
| H12 | C03 | H14 | 109.5° | 109.5° |
| H13 | C03 | H14 | 109.5° | 109.5° |
| H18 | C16 | H19 | 109.5° | 109.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C03 | C02 | C04 | C10 | 94.1° | 115.2° |
| C03 | C02 | C04 | C01 | 125.0° | 120.0° |
| C03 | C02 | C04 | H11 | 115.1° | 120.0° |
| C03 | C02 | C04 | C05 | 81.1° | 65.1° |
| C03 | C02 | C01 | H11 | 118.0° | 120.0° |
| C03 | C02 | C01 | H8 | 180.0° | 60.0° |
| C03 | C02 | C01 | H9 | 60.0° | 180.0° |
| C03 | C02 | C01 | H10 | 60.0° | 60.0° |
| C02 | C03 | H12 | H13 | 120.0° | 120.0° |
| C02 | C03 | H12 | H14 | 120.0° | 120.0° |
| C02 | C03 | H13 | H14 | 120.0° | 120.0° |
| C10 | C11 | O12 | H4 | 180.0° | 179.9° |
| C11 | C10 | C09 | C04 | 177.4° | 179.5° |
| C11 | C10 | C09 | C07 | 177.6° | 179.9° |
| C11 | C10 | C04 | C02 | 7.0° | 0.3° |
| C11 | C10 | C04 | C05 | 178.0° | 179.9° |
| C11 | C10 | C09 | H17 | 2.4° | 0.5° |
| O12 | C11 | C10 | C09 | 143.2° | 5.3° |
| O12 | C11 | C10 | C04 | 34.2° | 174.2° |
| C10 | C09 | C07 | H17 | 180.0° | 179.5° |
| C10 | C09 | C07 | O08 | 179.4° | 179.8° |
| C10 | C09 | C07 | C06 | 0.3° | 0.3° |
| C09 | C10 | C04 | C02 | 175.7° | 179.8° |
| C09 | C10 | C04 | C05 | 0.7° | 0.6° |
| C09 | C10 | C11 | H4 | 36.8° | 174.8° |
| C09 | C07 | O08 | C06 | 179.7° | 179.9° |
| C07 | C09 | C10 | C04 | 0.2° | 0.5° |
| C09 | C07 | C06 | C05 | 0.7° | 0.0° |
| C09 | C07 | C06 | C13 | 177.9° | 179.9° |
| C09 | C07 | O08 | H16 | 162.1° | 90.0° |
| O08 | C07 | C06 | C05 | 179.0° | 180.0° |
| O08 | C07 | C06 | C13 | 2.4° | 0.0° |
| O08 | C07 | C09 | H17 | 0.6° | 0.3° |
| C10 | C04 | C02 | C05 | 175.2° | 179.7° |
| C10 | C04 | C05 | C06 | 1.1° | 0.3° |
| C10 | C04 | C02 | C01 | 140.8° | 124.8° |
| C04 | C10 | C11 | H4 | 145.8° | 5.7° |
| C10 | C04 | C02 | H11 | 20.9° | 4.8° |
| C10 | C04 | C05 | H15 | 178.9° | 179.8° |
| C04 | C10 | C09 | H17 | 179.8° | 180.0° |
| C07 | C06 | C13 | O14 | 65.6° | 46.4° |
| C07 | C06 | C05 | C04 | 1.2° | 0.0° |
| C07 | C06 | C05 | C13 | 178.6° | 180.0° |
| C07 | C06 | C13 | N15 | 103.3° | 133.6° |
| C07 | C06 | C05 | H15 | 178.8° | 179.9° |
| C06 | C07 | O08 | H16 | 17.6° | 90.0° |
| C06 | C07 | C09 | H17 | 179.8° | 179.8° |
| O14 | C13 | C06 | C05 | 115.7° | 133.5° |
| O14 | C13 | C06 | N15 | 168.9° | 180.0° |
| O14 | C13 | N15 | C16 | 12.0° | 4.9° |
| O14 | C13 | N15 | C23 | 172.6° | 175.1° |
| C02 | C04 | C05 | C06 | 176.7° | 180.0° |
| C04 | C02 | C01 | H11 | 119.6° | 120.0° |
| C04 | C02 | C01 | H8 | 57.6° | 180.0° |
| C04 | C02 | C01 | H9 | 177.6° | 60.0° |
| C04 | C02 | C01 | H10 | 62.4° | 60.0° |
| C04 | C02 | C03 | H12 | 180.0° | 60.0° |
| C04 | C02 | C03 | H13 | 60.0° | 60.0° |
| C04 | C02 | C03 | H14 | 60.0° | 180.0° |
| C02 | C04 | C05 | H15 | 3.3° | 0.1° |
| C04 | C05 | C06 | H15 | 180.0° | 179.9° |
| C04 | C05 | C06 | C13 | 177.5° | 179.9° |
| C05 | C04 | C02 | C01 | 44.0° | 54.9° |
| C05 | C04 | C02 | H11 | 163.9° | 174.9° |
| C05 | C06 | C13 | N15 | 75.4° | 46.4° |
| C06 | C13 | N15 | C16 | 178.9° | 175.1° |
| C06 | C13 | N15 | C23 | 3.4° | 4.9° |
| C13 | C06 | C05 | H15 | 2.5° | 0.0° |
| C02 | C01 | H8 | H9 | 120.0° | 120.0° |
| C02 | C01 | H8 | H10 | 120.0° | 120.0° |
| C02 | C01 | H9 | H10 | 120.0° | 120.0° |
| C01 | C02 | C03 | H12 | 54.8° | 60.0° |
| C01 | C02 | C03 | H13 | 174.8° | 180.0° |
| C01 | C02 | C03 | H14 | 65.2° | 60.0° |
| C13 | N15 | C16 | C23 | 176.1° | 180.0° |
| C13 | N15 | C16 | C17 | 168.2° | 180.0° |
| C13 | N15 | C23 | C22 | 167.7° | 180.0° |
| C13 | N15 | C23 | H1 | 48.4° | 60.4° |
| C13 | N15 | C23 | H2 | 72.9° | 60.4° |
| C13 | N15 | C16 | H18 | 72.5° | 60.4° |
| C13 | N15 | C16 | H19 | 48.8° | 60.4° |
| N15 | C16 | C17 | H18 | 119.4° | 119.5° |
| N15 | C16 | C17 | H19 | 119.3° | 119.5° |
| C16 | N15 | C23 | C22 | 16.3° | 0.0° |
| N15 | C16 | C17 | C22 | 8.9° | 0.0° |
| N15 | C16 | C17 | C18 | 170.2° | 180.0° |
| C16 | N15 | C23 | H1 | 135.6° | 119.6° |
| C16 | N15 | C23 | H2 | 103.0° | 119.6° |
| N15 | C16 | H18 | H19 | 121.9° | 120.8° |
| C23 | N15 | C16 | C17 | 15.8° | 0.0° |
| N15 | C23 | C22 | H1 | 119.3° | 119.5° |
| N15 | C23 | C22 | H2 | 119.3° | 119.6° |
| N15 | C23 | C22 | C17 | 10.3° | 0.0° |
| N15 | C23 | C22 | C21 | 170.2° | 180.0° |
| N15 | C23 | H1 | H2 | 122.0° | 120.8° |
| C23 | N15 | C16 | H18 | 103.6° | 119.6° |
| C23 | N15 | C16 | H19 | 135.1° | 119.6° |
| C16 | C17 | C22 | C23 | 0.9° | 0.0° |
| C16 | C17 | C22 | C18 | 179.3° | 180.0° |
| C16 | C17 | C22 | C21 | 179.5° | 180.0° |
| C16 | C17 | C18 | C19 | 179.6° | 180.0° |
| C16 | C17 | C18 | H5 | 0.4° | 0.1° |
| C17 | C16 | H18 | H19 | 121.9° | 120.9° |
| C23 | C22 | C17 | C21 | 179.6° | 180.0° |
| C23 | C22 | C17 | C18 | 179.8° | 180.0° |
| C23 | C22 | C21 | C20 | 179.1° | 179.9° |
| C22 | C23 | H1 | H2 | 122.0° | 120.9° |
| C23 | C22 | C21 | H7 | 0.9° | 0.0° |
| C22 | C17 | C18 | C19 | 0.6° | 0.0° |
| C17 | C22 | C21 | C20 | 0.4° | 0.0° |
| C17 | C22 | C23 | H1 | 129.6° | 119.6° |
| C17 | C22 | C23 | H2 | 109.0° | 119.6° |
| C22 | C17 | C18 | H5 | 179.4° | 180.0° |
| C17 | C22 | C21 | H7 | 179.6° | 180.0° |
| C22 | C17 | C16 | H18 | 110.4° | 119.5° |
| C22 | C17 | C16 | H19 | 128.3° | 119.5° |
| C18 | C17 | C22 | C21 | 0.3° | 0.0° |
| C17 | C18 | C19 | H5 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.2° | 0.0° |
| C17 | C18 | C19 | H6 | 179.8° | 180.0° |
| C18 | C17 | C16 | H18 | 70.4° | 60.5° |
| C18 | C17 | C16 | H19 | 50.9° | 60.4° |
| C22 | C21 | C20 | H7 | 180.0° | 180.0° |
| C22 | C21 | C20 | C19 | 0.8° | 0.0° |
| C21 | C22 | C23 | H1 | 50.9° | 60.5° |
| C21 | C22 | C23 | H2 | 70.5° | 60.4° |
| C22 | C21 | C20 | H3 | 179.2° | 180.0° |
| C18 | C19 | C20 | C21 | 0.5° | 0.0° |
| C18 | C19 | C20 | H6 | 180.0° | 180.0° |
| C18 | C19 | C20 | H3 | 179.5° | 180.0° |
| C21 | C20 | C19 | H3 | 180.0° | 180.0° |
| C21 | C20 | C19 | H6 | 179.5° | 180.0° |
| C20 | C19 | C18 | H5 | 179.8° | 180.0° |
| C19 | C20 | C21 | H7 | 179.2° | 180.0° |
| H3 | C20 | C19 | H6 | 0.5° | 0.0° |
| H3 | C20 | C21 | H7 | 0.8° | 0.0° |
| H5 | C18 | C19 | H6 | 0.2° | 0.0° |
| H8 | C01 | H9 | H10 | 120.0° | 120.1° |
| H8 | C01 | C02 | H11 | 62.0° | 60.0° |
| H9 | C01 | C02 | H11 | 58.0° | 60.0° |
| H10 | C01 | C02 | H11 | 178.0° | 180.0° |
| H11 | C02 | C03 | H12 | 64.2° | 179.9° |
| H11 | C02 | C03 | H13 | 55.8° | 60.0° |
| H11 | C02 | C03 | H14 | 175.8° | 60.0° |
| H12 | C03 | H13 | H14 | 120.0° | 120.0° |
