S1W
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C13 | doub | 1.38Å | 1.52Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.28Å | Aromatic |
| C13 | C9 | sing | 1.39Å | 1.32Å | Aromatic |
| C18 | C16 | doub | 1.39Å | 1.50Å | Aromatic |
| C9 | N2 | sing | 1.40Å | 1.44Å | |
| C9 | C12 | doub | 1.39Å | 1.48Å | Aromatic |
| N2 | C11 | sing | 1.39Å | 1.44Å | |
| N3 | C11 | doub | 1.32Å | 1.28Å | Aromatic |
| N3 | C14 | sing | 1.32Å | 1.41Å | Aromatic |
| C11 | N4 | sing | 1.32Å | 1.48Å | Aromatic |
| C16 | C12 | sing | 1.39Å | 1.30Å | Aromatic |
| C16 | O2 | sing | 1.36Å | 1.35Å | |
| C14 | C10 | doub | 1.39Å | 1.27Å | Aromatic |
| N4 | C15 | doub | 1.32Å | 1.25Å | Aromatic |
| C10 | C15 | sing | 1.39Å | 1.50Å | Aromatic |
| C10 | O1 | sing | 1.36Å | 1.39Å | |
| C8 | N1 | sing | 1.47Å | 1.42Å | |
| O1 | C3 | sing | 1.36Å | 1.37Å | |
| C2 | C3 | doub | 1.39Å | 1.54Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.32Å | Aromatic |
| C3 | C5 | sing | 1.39Å | 1.30Å | Aromatic |
| N1 | C1 | sing | 1.40Å | 1.45Å | |
| N1 | C7 | sing | 1.47Å | 1.40Å | |
| C1 | C4 | doub | 1.39Å | 1.51Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.52Å | Aromatic |
| C4 | C6 | sing | 1.38Å | 1.29Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H15 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| N2 | H2 | sing | 0.97Å | 1.00Å | |
| O2 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C17 | C18 | 118.6° | 120.1° |
| C17 | C13 | C9 | 120.8° | 120.0° |
| C17 | C13 | H14 | 119.6° | 120.0° |
| C13 | C17 | H17 | 120.7° | 120.0° |
| C17 | C18 | C16 | 120.5° | 120.1° |
| C18 | C17 | H17 | 120.7° | 119.9° |
| C17 | C18 | H18 | 119.7° | 120.0° |
| C13 | C9 | N2 | 116.5° | 120.0° |
| C13 | C9 | C12 | 119.6° | 120.0° |
| C9 | C13 | H14 | 119.6° | 120.0° |
| C18 | C16 | C12 | 121.3° | 120.0° |
| C18 | C16 | O2 | 119.2° | 120.0° |
| C16 | C18 | H18 | 119.7° | 119.9° |
| N2 | C9 | C12 | 123.9° | 120.0° |
| C9 | N2 | C11 | 126.4° | 120.0° |
| C9 | N2 | H2 | 116.8° | 120.0° |
| C9 | C12 | C16 | 119.1° | 119.8° |
| C9 | C12 | H13 | 120.5° | 120.1° |
| N2 | C11 | N3 | 115.4° | 119.2° |
| N2 | C11 | N4 | 124.6° | 119.1° |
| C11 | N2 | H2 | 116.8° | 120.0° |
| C11 | N3 | C14 | 119.5° | 120.8° |
| N3 | C11 | N4 | 120.0° | 121.7° |
| N3 | C14 | C10 | 122.1° | 119.1° |
| N3 | C14 | H15 | 119.0° | 120.4° |
| C11 | N4 | C15 | 120.5° | 120.8° |
| C12 | C16 | O2 | 119.4° | 120.0° |
| C16 | C12 | H13 | 120.4° | 120.1° |
| C16 | O2 | H1 | 109.5° | 113.9° |
| C14 | C10 | C15 | 119.1° | 118.4° |
| C14 | C10 | O1 | 113.9° | 120.8° |
| C10 | C14 | H15 | 118.9° | 120.5° |
| N4 | C15 | C10 | 118.8° | 119.1° |
| N4 | C15 | H16 | 120.6° | 120.5° |
| C15 | C10 | O1 | 126.9° | 120.8° |
| C10 | C15 | H16 | 120.6° | 120.4° |
| C10 | O1 | C3 | 119.8° | 118.0° |
| C8 | N1 | C1 | 119.4° | 120.0° |
| C8 | N1 | C7 | 120.5° | 120.0° |
| N1 | C8 | H10 | 109.5° | 109.5° |
| N1 | C8 | H11 | 109.5° | 109.5° |
| N1 | C8 | H12 | 109.5° | 109.5° |
| O1 | C3 | C2 | 119.8° | 120.0° |
| O1 | C3 | C5 | 120.6° | 120.0° |
| C3 | C2 | C1 | 119.2° | 119.9° |
| C2 | C3 | C5 | 119.6° | 120.0° |
| C3 | C2 | H3 | 120.4° | 120.1° |
| C2 | C1 | N1 | 119.9° | 120.1° |
| C2 | C1 | C4 | 120.7° | 119.9° |
| C1 | C2 | H3 | 120.4° | 120.1° |
| C3 | C5 | C6 | 119.7° | 120.1° |
| C3 | C5 | H5 | 120.1° | 119.9° |
| C1 | N1 | C7 | 120.0° | 120.0° |
| N1 | C1 | C4 | 119.2° | 120.0° |
| N1 | C7 | H8 | 109.5° | 109.4° |
| N1 | C7 | H9 | 109.4° | 109.5° |
| N1 | C7 | H7 | 109.5° | 109.5° |
| C1 | C4 | C6 | 119.1° | 120.0° |
| C1 | C4 | H4 | 120.5° | 120.0° |
| C5 | C6 | C4 | 121.6° | 120.1° |
| C6 | C5 | H5 | 120.2° | 120.0° |
| C5 | C6 | H6 | 119.2° | 120.0° |
| C6 | C4 | H4 | 120.4° | 119.9° |
| C4 | C6 | H6 | 119.2° | 119.9° |
| H8 | C7 | H9 | 109.5° | 109.4° |
| H8 | C7 | H7 | 109.5° | 109.5° |
| H9 | C7 | H7 | 109.5° | 109.5° |
| H10 | C8 | H11 | 109.5° | 109.5° |
| H10 | C8 | H12 | 109.4° | 109.5° |
| H11 | C8 | H12 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C17 | C18 | H17 | 180.0° | 179.9° |
| C17 | C13 | C9 | H14 | 180.0° | 179.6° |
| C13 | C17 | C18 | C16 | 2.0° | 0.1° |
| C17 | C13 | C9 | N2 | 179.7° | 179.7° |
| C17 | C13 | C9 | C12 | 0.4° | 0.3° |
| C13 | C17 | C18 | H18 | 178.0° | 180.0° |
| C18 | C17 | C13 | C9 | 2.2° | 0.1° |
| C17 | C18 | C16 | H18 | 180.0° | 179.9° |
| C17 | C18 | C16 | C12 | 0.9° | 0.3° |
| C17 | C18 | C16 | O2 | 176.2° | 179.7° |
| C18 | C17 | C13 | H14 | 177.7° | 179.7° |
| C13 | C9 | N2 | C12 | 179.2° | 180.0° |
| C13 | C9 | N2 | C11 | 164.5° | 35.7° |
| C13 | C9 | C12 | C16 | 3.3° | 0.5° |
| C9 | C13 | C17 | H17 | 177.7° | 180.0° |
| C13 | C9 | C12 | H13 | 176.7° | 180.0° |
| C13 | C9 | N2 | H2 | 15.5° | 144.2° |
| C18 | C16 | C12 | C9 | 3.6° | 0.5° |
| C18 | C16 | C12 | O2 | 175.2° | 180.0° |
| C16 | C18 | C17 | H17 | 178.0° | 180.0° |
| C18 | C16 | C12 | H13 | 176.4° | 180.0° |
| C18 | C16 | O2 | H1 | 180.0° | 90.0° |
| C9 | N2 | C11 | H2 | 180.0° | 180.0° |
| C9 | N2 | C11 | N3 | 178.7° | 176.7° |
| C9 | N2 | C11 | N4 | 1.0° | 3.3° |
| N2 | C9 | C12 | C16 | 177.4° | 179.5° |
| N2 | C9 | C13 | H14 | 0.3° | 0.1° |
| N2 | C9 | C12 | H13 | 2.5° | 0.1° |
| C12 | C9 | N2 | C11 | 14.8° | 144.3° |
| C9 | C12 | C16 | H13 | 180.0° | 179.6° |
| C9 | C12 | C16 | O2 | 178.9° | 179.5° |
| C12 | C9 | C13 | H14 | 179.6° | 179.9° |
| C12 | C9 | N2 | H2 | 165.2° | 35.7° |
| N2 | C11 | N3 | N4 | 179.7° | 180.0° |
| N2 | C11 | N3 | C14 | 179.6° | 180.0° |
| N2 | C11 | N4 | C15 | 179.7° | 180.0° |
| C11 | N3 | C14 | C10 | 1.4° | 0.0° |
| N3 | C11 | N4 | C15 | 0.1° | 0.0° |
| C11 | N3 | C14 | H15 | 178.6° | 180.0° |
| N3 | C11 | N2 | H2 | 1.3° | 3.3° |
| C14 | N3 | C11 | N4 | 0.7° | 0.0° |
| N3 | C14 | C10 | H15 | 180.0° | 180.0° |
| N3 | C14 | C10 | C15 | 1.3° | 0.0° |
| N3 | C14 | C10 | O1 | 177.9° | 180.0° |
| C11 | N4 | C15 | C10 | 0.1° | 0.0° |
| C11 | N4 | C15 | H16 | 179.9° | 180.0° |
| N4 | C11 | N2 | H2 | 179.0° | 176.7° |
| C12 | C16 | C18 | H18 | 179.1° | 179.8° |
| C12 | C16 | O2 | H1 | 4.7° | 90.0° |
| O2 | C16 | C12 | H13 | 1.2° | 0.1° |
| O2 | C16 | C18 | H18 | 3.8° | 0.2° |
| C14 | C10 | C15 | N4 | 0.5° | 0.0° |
| C14 | C10 | C15 | O1 | 176.1° | 180.0° |
| C14 | C10 | O1 | C3 | 175.9° | 174.5° |
| C14 | C10 | C15 | H16 | 179.5° | 180.0° |
| N4 | C15 | C10 | H16 | 180.0° | 179.9° |
| N4 | C15 | C10 | O1 | 176.6° | 180.0° |
| C15 | C10 | O1 | C3 | 7.8° | 5.5° |
| C15 | C10 | C14 | H15 | 178.7° | 180.0° |
| C10 | O1 | C3 | C2 | 69.0° | 104.4° |
| C10 | O1 | C3 | C5 | 113.8° | 75.8° |
| O1 | C10 | C15 | H16 | 3.4° | 0.0° |
| O1 | C10 | C14 | H15 | 2.1° | 0.0° |
| C8 | N1 | C1 | C2 | 3.0° | 6.5° |
| C8 | N1 | C1 | C7 | 175.6° | 179.7° |
| C8 | N1 | C1 | C4 | 177.8° | 173.5° |
| C8 | N1 | C7 | H8 | 180.0° | 174.6° |
| C8 | N1 | C7 | H9 | 60.0° | 54.6° |
| C8 | N1 | C7 | H7 | 60.0° | 65.4° |
| N1 | C8 | H10 | H11 | 120.0° | 120.0° |
| N1 | C8 | H10 | H12 | 120.0° | 120.0° |
| N1 | C8 | H11 | H12 | 120.0° | 120.0° |
| O1 | C3 | C2 | C5 | 177.2° | 179.8° |
| O1 | C3 | C2 | C1 | 179.7° | 180.0° |
| O1 | C3 | C5 | C6 | 176.4° | 179.7° |
| O1 | C3 | C5 | H5 | 3.6° | 0.2° |
| O1 | C3 | C2 | H3 | 0.3° | 0.3° |
| C3 | C2 | C1 | H3 | 180.0° | 179.6° |
| C3 | C2 | C1 | N1 | 178.2° | 180.0° |
| C3 | C2 | C1 | C4 | 3.5° | 0.0° |
| C2 | C3 | C5 | C6 | 0.8° | 0.5° |
| C2 | C3 | C5 | H5 | 179.2° | 180.0° |
| C1 | C2 | C3 | C5 | 2.5° | 0.3° |
| C2 | C1 | N1 | C4 | 174.8° | 180.0° |
| C2 | C1 | N1 | C7 | 172.6° | 173.8° |
| C2 | C1 | C4 | C6 | 1.3° | 0.0° |
| C2 | C1 | C4 | H4 | 178.8° | 179.8° |
| C3 | C5 | C6 | H5 | 180.0° | 179.5° |
| C3 | C5 | C6 | C4 | 3.2° | 0.5° |
| C3 | C5 | C6 | H6 | 176.8° | 179.6° |
| C5 | C3 | C2 | H3 | 177.5° | 179.9° |
| N1 | C1 | C4 | C6 | 176.0° | 180.0° |
| N1 | C1 | C4 | H4 | 4.0° | 0.2° |
| C1 | N1 | C7 | H8 | 4.4° | 5.1° |
| C1 | N1 | C7 | H9 | 115.6° | 125.1° |
| C1 | N1 | C7 | H7 | 124.5° | 114.9° |
| C1 | N1 | C8 | H10 | 180.0° | 90.0° |
| C1 | N1 | C8 | H11 | 60.0° | 150.0° |
| C1 | N1 | C8 | H12 | 60.0° | 30.0° |
| N1 | C1 | C2 | H3 | 1.8° | 0.3° |
| C7 | N1 | C1 | C4 | 2.2° | 6.2° |
| N1 | C7 | H8 | H9 | 120.0° | 120.0° |
| N1 | C7 | H8 | H7 | 120.0° | 120.0° |
| N1 | C7 | H9 | H7 | 120.0° | 120.0° |
| C7 | N1 | C8 | H10 | 4.4° | 90.3° |
| C7 | N1 | C8 | H11 | 115.6° | 29.7° |
| C7 | N1 | C8 | H12 | 124.4° | 149.7° |
| C1 | C4 | C6 | C5 | 2.1° | 0.3° |
| C1 | C4 | C6 | H4 | 180.0° | 179.7° |
| C1 | C4 | C6 | H6 | 177.8° | 179.8° |
| C4 | C1 | C2 | H3 | 176.5° | 179.6° |
| C5 | C6 | C4 | H6 | 180.0° | 179.9° |
| C5 | C6 | C4 | H4 | 177.8° | 180.0° |
| C4 | C6 | C5 | H5 | 176.8° | 180.0° |
| H4 | C4 | C6 | H6 | 2.2° | 0.1° |
| H5 | C5 | C6 | H6 | 3.2° | 0.1° |
| H8 | C7 | H9 | H7 | 120.0° | 120.0° |
| H10 | C8 | H11 | H12 | 120.0° | 120.0° |
| H14 | C13 | C17 | H17 | 2.3° | 0.4° |
| H17 | C17 | C18 | H18 | 2.1° | 0.1° |
