S1Q
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N3 | C18 | doub | 1.32Å | 1.36Å | Aromatic |
| N3 | C17 | sing | 1.32Å | 1.36Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C19 | C15 | doub | 1.40Å | 1.41Å | Aromatic |
| C16 | C15 | sing | 1.40Å | 1.41Å | Aromatic |
| C15 | C14 | sing | 1.47Å | 1.49Å | |
| C14 | C13 | doub | 1.35Å | 1.35Å | |
| C13 | C10 | sing | 1.46Å | 1.49Å | |
| C12 | N1 | sing | 1.46Å | 1.45Å | |
| C10 | N1 | sing | 1.38Å | 1.43Å | |
| C10 | N2 | doub | 1.31Å | 1.29Å | |
| N1 | C9 | sing | 1.35Å | 1.35Å | |
| N2 | C8 | sing | 1.36Å | 1.41Å | |
| C9 | C8 | sing | 1.47Å | 1.45Å | |
| C9 | O3 | doub | 1.22Å | 1.22Å | |
| C8 | C7 | doub | 1.38Å | 1.35Å | |
| C5 | C6 | doub | 1.36Å | 1.40Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.41Å | Aromatic |
| C6 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | C4 | sing | 1.42Å | 1.50Å | |
| C4 | C3 | doub | 1.41Å | 1.42Å | Aromatic |
| C1 | O1 | sing | 1.36Å | 1.35Å | |
| C1 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.41Å | Aromatic |
| C3 | O2 | sing | 1.36Å | 1.36Å | |
| O2 | C11 | sing | 1.43Å | 1.38Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| C2 | H21 | sing | 1.08Å | 1.08Å | |
| C6 | H22 | sing | 1.08Å | 1.08Å | |
| C7 | H45 | sing | 1.08Å | 1.08Å | |
| C12 | H83 | sing | 1.09Å | 1.10Å | |
| C12 | H81 | sing | 1.09Å | 1.10Å | |
| C12 | H82 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | H131 | sing | 1.08Å | 1.08Å | |
| C17 | H141 | sing | 1.08Å | 1.08Å | |
| C18 | H142 | sing | 1.08Å | 1.08Å | |
| C19 | H132 | sing | 1.08Å | 1.08Å | |
| C5 | H32 | sing | 1.08Å | 1.08Å | |
| C11 | H332 | sing | 1.09Å | 1.10Å | |
| C11 | H333 | sing | 1.09Å | 1.10Å | |
| C11 | H331 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | N3 | C17 | 121.5° | 122.1° |
| N3 | C18 | C19 | 120.3° | 121.0° |
| N3 | C18 | H142 | 119.9° | 119.5° |
| N3 | C17 | C16 | 120.2° | 120.9° |
| N3 | C17 | H141 | 119.9° | 119.6° |
| C18 | C19 | C15 | 119.7° | 118.9° |
| C19 | C18 | H142 | 119.8° | 119.5° |
| C18 | C19 | H132 | 120.2° | 120.6° |
| C17 | C16 | C15 | 120.1° | 119.0° |
| C17 | C16 | H131 | 119.9° | 120.5° |
| C16 | C17 | H141 | 119.9° | 119.5° |
| C19 | C15 | C16 | 118.2° | 118.1° |
| C19 | C15 | C14 | 123.6° | 121.0° |
| C15 | C19 | H132 | 120.1° | 120.5° |
| C16 | C15 | C14 | 118.1° | 120.9° |
| C15 | C16 | H131 | 120.0° | 120.5° |
| C15 | C14 | C13 | 124.7° | 120.0° |
| C15 | C14 | H11 | 117.7° | 120.0° |
| C14 | C13 | C10 | 126.7° | 120.0° |
| C14 | C13 | H10 | 116.7° | 119.9° |
| C13 | C14 | H11 | 117.6° | 120.0° |
| C13 | C10 | N1 | 128.8° | 124.6° |
| C13 | C10 | N2 | 119.2° | 124.6° |
| C10 | C13 | H10 | 116.7° | 120.1° |
| C12 | N1 | C10 | 129.3° | 125.9° |
| C12 | N1 | C9 | 124.9° | 125.9° |
| N1 | C12 | H83 | 109.5° | 109.5° |
| N1 | C12 | H81 | 109.5° | 109.5° |
| N1 | C12 | H82 | 109.5° | 109.5° |
| N1 | C10 | N2 | 111.9° | 110.8° |
| C10 | N1 | C9 | 105.8° | 108.1° |
| C10 | N2 | C8 | 108.2° | 109.3° |
| N1 | C9 | C8 | 108.1° | 105.5° |
| N1 | C9 | O3 | 125.0° | 127.2° |
| N2 | C8 | C9 | 105.9° | 106.2° |
| N2 | C8 | C7 | 127.8° | 126.9° |
| C8 | C9 | O3 | 126.8° | 127.3° |
| C9 | C8 | C7 | 126.4° | 126.9° |
| C8 | C7 | C4 | 128.0° | 120.0° |
| C8 | C7 | H45 | 116.0° | 120.0° |
| C6 | C5 | C4 | 121.0° | 120.0° |
| C5 | C6 | C1 | 120.5° | 120.5° |
| C5 | C6 | H22 | 119.8° | 119.8° |
| C6 | C5 | H32 | 119.5° | 120.0° |
| C5 | C4 | C7 | 123.1° | 120.2° |
| C5 | C4 | C3 | 118.4° | 119.6° |
| C4 | C5 | H32 | 119.5° | 120.0° |
| C6 | C1 | O1 | 119.5° | 119.8° |
| C6 | C1 | C2 | 119.6° | 120.4° |
| C1 | C6 | H22 | 119.7° | 119.8° |
| C7 | C4 | C3 | 118.5° | 120.2° |
| C4 | C7 | H45 | 116.0° | 120.0° |
| C4 | C3 | C2 | 119.7° | 119.6° |
| C4 | C3 | O2 | 119.1° | 120.2° |
| O1 | C1 | C2 | 120.9° | 119.8° |
| C1 | O1 | H1 | 109.5° | 114.0° |
| C1 | C2 | C3 | 120.7° | 119.9° |
| C1 | C2 | H21 | 119.6° | 120.1° |
| C2 | C3 | O2 | 121.2° | 120.2° |
| C3 | C2 | H21 | 119.6° | 120.0° |
| C3 | O2 | C11 | 126.4° | 117.0° |
| O2 | C11 | H332 | 109.5° | 109.5° |
| O2 | C11 | H333 | 109.5° | 109.5° |
| O2 | C11 | H331 | 109.5° | 109.5° |
| H83 | C12 | H81 | 109.5° | 109.4° |
| H83 | C12 | H82 | 109.5° | 109.5° |
| H81 | C12 | H82 | 109.5° | 109.5° |
| H332 | C11 | H333 | 109.4° | 109.5° |
| H332 | C11 | H331 | 109.5° | 109.4° |
| H333 | C11 | H331 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | C18 | C19 | H142 | 180.0° | 179.8° |
| C18 | N3 | C17 | C16 | 0.0° | 0.4° |
| N3 | C18 | C19 | C15 | 0.0° | 0.1° |
| C18 | N3 | C17 | H141 | 180.0° | 179.7° |
| N3 | C18 | C19 | H132 | 180.0° | 180.0° |
| C17 | N3 | C18 | C19 | 0.0° | 0.4° |
| N3 | C17 | C16 | H141 | 180.0° | 180.0° |
| N3 | C17 | C16 | C15 | 0.0° | 0.0° |
| N3 | C17 | C16 | H131 | 180.0° | 180.0° |
| C17 | N3 | C18 | H142 | 180.0° | 179.7° |
| C18 | C19 | C15 | H132 | 180.0° | 179.9° |
| C18 | C19 | C15 | C16 | 0.1° | 0.3° |
| C18 | C19 | C15 | C14 | 180.0° | 179.9° |
| C17 | C16 | C15 | C19 | 0.0° | 0.3° |
| C17 | C16 | C15 | H131 | 180.0° | 179.9° |
| C17 | C16 | C15 | C14 | 180.0° | 180.0° |
| C19 | C15 | C16 | C14 | 179.9° | 179.7° |
| C19 | C15 | C14 | C13 | 0.0° | 0.3° |
| C19 | C15 | C14 | H11 | 180.0° | 179.8° |
| C19 | C15 | C16 | H131 | 179.9° | 179.7° |
| C15 | C19 | C18 | H142 | 180.0° | 179.9° |
| C16 | C15 | C14 | C13 | 180.0° | 180.0° |
| C16 | C15 | C14 | H11 | 0.0° | 0.1° |
| C15 | C16 | C17 | H141 | 180.0° | 180.0° |
| C16 | C15 | C19 | H132 | 180.0° | 179.6° |
| C15 | C14 | C13 | H11 | 180.0° | 179.9° |
| C15 | C14 | C13 | C10 | 180.0° | 180.0° |
| C15 | C14 | C13 | H10 | 0.0° | 0.1° |
| C14 | C15 | C16 | H131 | 0.0° | 0.1° |
| C14 | C15 | C19 | H132 | 0.0° | 0.1° |
| C14 | C13 | C10 | H10 | 180.0° | 179.9° |
| C14 | C13 | C10 | N1 | 180.0° | 179.9° |
| C14 | C13 | C10 | N2 | 0.0° | 0.0° |
| C13 | C10 | N1 | C12 | 0.0° | 0.0° |
| C13 | C10 | N1 | N2 | 180.0° | 180.0° |
| C13 | C10 | N1 | C9 | 180.0° | 180.0° |
| C13 | C10 | N2 | C8 | 180.0° | 179.8° |
| C10 | C13 | C14 | H11 | 0.0° | 0.1° |
| C12 | N1 | C10 | C9 | 180.0° | 180.0° |
| C12 | N1 | C10 | N2 | 180.0° | 180.0° |
| C12 | N1 | C9 | C8 | 180.0° | 179.8° |
| C12 | N1 | C9 | O3 | 0.1° | 0.0° |
| N1 | C12 | H83 | H81 | 120.0° | 120.0° |
| N1 | C12 | H83 | H82 | 120.0° | 120.0° |
| N1 | C12 | H81 | H82 | 120.0° | 120.0° |
| N1 | C10 | N2 | C8 | 0.0° | 0.2° |
| C10 | N1 | C9 | C8 | 0.0° | 0.1° |
| C10 | N1 | C9 | O3 | 179.9° | 180.0° |
| C10 | N1 | C12 | H83 | 180.0° | 90.1° |
| C10 | N1 | C12 | H81 | 60.0° | 150.0° |
| C10 | N1 | C12 | H82 | 60.0° | 29.9° |
| N1 | C10 | C13 | H10 | 0.0° | 0.0° |
| N2 | C10 | N1 | C9 | 0.0° | 0.1° |
| C10 | N2 | C8 | C9 | 0.0° | 0.3° |
| C10 | N2 | C8 | C7 | 180.0° | 180.0° |
| N2 | C10 | C13 | H10 | 180.0° | 180.0° |
| N1 | C9 | C8 | N2 | 0.0° | 0.3° |
| N1 | C9 | C8 | O3 | 179.9° | 179.9° |
| N1 | C9 | C8 | C7 | 180.0° | 180.0° |
| C9 | N1 | C12 | H83 | 0.0° | 90.0° |
| C9 | N1 | C12 | H81 | 120.0° | 30.0° |
| C9 | N1 | C12 | H82 | 120.0° | 150.0° |
| N2 | C8 | C9 | C7 | 180.0° | 179.7° |
| N2 | C8 | C9 | O3 | 180.0° | 179.9° |
| N2 | C8 | C7 | C4 | 0.0° | 6.8° |
| N2 | C8 | C7 | H45 | 180.0° | 173.1° |
| C9 | C8 | C7 | C4 | 180.0° | 173.5° |
| C9 | C8 | C7 | H45 | 0.1° | 6.6° |
| O3 | C9 | C8 | C7 | 0.1° | 0.1° |
| C8 | C7 | C4 | C5 | 0.0° | 17.2° |
| C8 | C7 | C4 | H45 | 180.0° | 179.9° |
| C8 | C7 | C4 | C3 | 179.9° | 162.6° |
| C6 | C5 | C4 | H32 | 180.0° | 179.7° |
| C5 | C6 | C1 | H22 | 180.0° | 180.0° |
| C6 | C5 | C4 | C7 | 180.0° | 179.8° |
| C6 | C5 | C4 | C3 | 0.0° | 0.3° |
| C5 | C6 | C1 | O1 | 180.0° | 180.0° |
| C5 | C6 | C1 | C2 | 0.0° | 0.1° |
| C4 | C5 | C6 | C1 | 0.0° | 0.2° |
| C5 | C4 | C7 | C3 | 180.0° | 179.8° |
| C5 | C4 | C3 | C2 | 0.0° | 0.1° |
| C5 | C4 | C3 | O2 | 180.0° | 180.0° |
| C4 | C5 | C6 | H22 | 180.0° | 179.7° |
| C5 | C4 | C7 | H45 | 180.0° | 162.7° |
| C6 | C1 | O1 | C2 | 180.0° | 179.9° |
| C6 | C1 | C2 | C3 | 0.0° | 0.3° |
| C6 | C1 | O1 | H1 | 180.0° | 90.0° |
| C6 | C1 | C2 | H21 | 180.0° | 180.0° |
| C1 | C6 | C5 | H32 | 180.0° | 180.0° |
| C7 | C4 | C3 | C2 | 180.0° | 179.9° |
| C7 | C4 | C3 | O2 | 0.0° | 0.2° |
| C7 | C4 | C5 | H32 | 0.0° | 0.1° |
| C4 | C3 | C2 | C1 | 0.0° | 0.2° |
| C4 | C3 | C2 | O2 | 180.0° | 179.9° |
| C4 | C3 | O2 | C11 | 180.0° | 180.0° |
| C4 | C3 | C2 | H21 | 180.0° | 180.0° |
| C3 | C4 | C7 | H45 | 0.0° | 17.5° |
| C3 | C4 | C5 | H32 | 180.0° | 180.0° |
| O1 | C1 | C2 | C3 | 180.0° | 179.8° |
| O1 | C1 | C2 | H21 | 0.0° | 0.0° |
| O1 | C1 | C6 | H22 | 0.0° | 0.0° |
| C1 | C2 | C3 | H21 | 180.0° | 179.7° |
| C1 | C2 | C3 | O2 | 180.0° | 179.7° |
| C2 | C1 | O1 | H1 | 0.0° | 89.9° |
| C2 | C1 | C6 | H22 | 180.0° | 180.0° |
| C2 | C3 | O2 | C11 | 0.0° | 0.1° |
| O2 | C3 | C2 | H21 | 0.0° | 0.0° |
| C3 | O2 | C11 | H332 | 180.0° | 60.0° |
| C3 | O2 | C11 | H333 | 60.0° | 60.0° |
| C3 | O2 | C11 | H331 | 60.0° | 180.0° |
| O2 | C11 | H332 | H333 | 120.0° | 120.0° |
| O2 | C11 | H332 | H331 | 120.0° | 120.0° |
| O2 | C11 | H333 | H331 | 120.0° | 120.0° |
| H22 | C6 | C5 | H32 | 0.0° | 0.0° |
| H83 | C12 | H81 | H82 | 120.0° | 120.0° |
| H10 | C13 | C14 | H11 | 180.0° | 180.0° |
| H131 | C16 | C17 | H141 | 0.1° | 0.0° |
| H142 | C18 | C19 | H132 | 0.0° | 0.2° |
| H332 | C11 | H333 | H331 | 120.0° | 120.0° |
