3S1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | doub | 1.38Å | 1.41Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | C5 | sing | 1.38Å | 1.42Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | C9 | doub | 1.36Å | 1.41Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | sing | 1.38Å | 1.42Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C16 | C8 | doub | 1.39Å | 1.43Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C8 | C9 | sing | 1.40Å | 1.44Å | Aromatic |
| C8 | C7 | sing | 1.48Å | 1.49Å | |
| C7 | C6 | doub | 1.39Å | 1.45Å | Aromatic |
| C11 | C10 | sing | 1.40Å | 1.42Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.42Å | Aromatic |
| C15 | C11 | doub | 1.41Å | 1.44Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.44Å | Aromatic |
| C2 | C7 | sing | 1.39Å | 1.46Å | Aromatic |
| C14 | C15 | sing | 1.46Å | 1.49Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C13 | C14 | doub | 1.34Å | 1.35Å | |
| C13 | N1 | sing | 1.37Å | 1.39Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | C11 | sing | 1.47Å | 1.50Å | |
| C12 | O2 | doub | 1.22Å | 1.22Å | |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| C1 | O1 | sing | 1.43Å | 1.42Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| N1 | C12 | sing | 1.35Å | 1.41Å | |
| N1 | H141 | sing | 0.97Å | 1.00Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| H5 | C5 | C4 | 120.2° | 119.9° |
| H5 | C5 | C6 | 120.1° | 119.9° |
| C5 | C4 | H4 | 119.8° | 119.9° |
| C4 | C5 | C6 | 119.7° | 120.1° |
| C5 | C4 | C3 | 120.3° | 120.2° |
| H4 | C4 | C3 | 119.8° | 119.9° |
| C5 | C6 | H6 | 119.0° | 120.1° |
| C5 | C6 | C7 | 121.8° | 119.9° |
| H6 | C6 | C7 | 119.1° | 120.0° |
| H9 | C9 | C10 | 119.3° | 119.6° |
| H9 | C9 | C8 | 119.3° | 119.6° |
| C9 | C10 | H10 | 120.3° | 120.1° |
| C10 | C9 | C8 | 121.4° | 120.8° |
| C9 | C10 | C11 | 119.5° | 119.8° |
| H10 | C10 | C11 | 120.3° | 120.1° |
| C4 | C3 | H3 | 119.3° | 120.0° |
| C4 | C3 | C2 | 121.5° | 120.1° |
| H3 | C3 | C2 | 119.3° | 119.9° |
| C8 | C16 | H16 | 119.3° | 120.3° |
| C16 | C8 | C9 | 118.3° | 120.5° |
| C16 | C8 | C7 | 119.7° | 119.8° |
| C8 | C16 | C15 | 121.3° | 119.3° |
| H16 | C16 | C15 | 119.3° | 120.4° |
| C9 | C8 | C7 | 122.1° | 119.8° |
| C8 | C7 | C6 | 117.2° | 120.1° |
| C8 | C7 | C2 | 124.9° | 120.1° |
| C6 | C7 | C2 | 117.8° | 119.8° |
| C10 | C11 | C15 | 120.6° | 119.9° |
| C10 | C11 | C12 | 120.9° | 121.8° |
| C16 | C15 | C11 | 119.0° | 119.8° |
| C16 | C15 | C14 | 120.7° | 121.9° |
| C11 | C15 | C14 | 120.3° | 118.4° |
| C15 | C11 | C12 | 118.5° | 118.3° |
| C3 | C2 | C7 | 118.8° | 119.9° |
| C3 | C2 | C1 | 116.2° | 120.1° |
| C7 | C2 | C1 | 124.9° | 120.1° |
| C15 | C14 | H14 | 120.7° | 120.3° |
| C15 | C14 | C13 | 118.6° | 119.4° |
| H14 | C14 | C13 | 120.7° | 120.3° |
| C14 | C13 | N1 | 121.7° | 122.4° |
| C14 | C13 | H13 | 119.1° | 118.8° |
| N1 | C13 | H13 | 119.1° | 118.8° |
| C13 | N1 | C12 | 125.2° | 122.3° |
| C13 | N1 | H141 | 117.4° | 118.9° |
| C11 | C12 | O2 | 121.0° | 120.4° |
| C11 | C12 | N1 | 115.6° | 119.2° |
| O2 | C12 | N1 | 123.4° | 120.4° |
| C2 | C1 | O1 | 109.7° | 109.5° |
| C2 | C1 | H1 | 109.4° | 109.5° |
| C2 | C1 | H1A | 109.4° | 109.5° |
| O1 | C1 | H1 | 109.4° | 109.4° |
| O1 | C1 | H1A | 109.4° | 109.5° |
| C1 | O1 | HO1 | 109.5° | 114.0° |
| H1 | C1 | H1A | 109.6° | 109.4° |
| C12 | N1 | H141 | 117.4° | 118.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| H5 | C5 | C4 | C6 | 180.0° | 179.7° |
| H5 | C5 | C4 | H4 | 0.1° | 0.0° |
| H5 | C5 | C6 | H6 | 0.1° | 0.0° |
| H5 | C5 | C4 | C3 | 179.9° | 179.9° |
| H5 | C5 | C6 | C7 | 179.9° | 179.9° |
| C5 | C4 | H4 | C3 | 180.0° | 180.0° |
| C4 | C5 | C6 | H6 | 180.0° | 179.7° |
| C5 | C4 | C3 | H3 | 179.9° | 180.0° |
| C4 | C5 | C6 | C7 | 0.0° | 0.3° |
| C5 | C4 | C3 | C2 | 0.1° | 0.0° |
| H4 | C4 | C5 | C6 | 179.9° | 179.7° |
| H4 | C4 | C3 | H3 | 0.1° | 0.1° |
| H4 | C4 | C3 | C2 | 179.9° | 180.0° |
| C5 | C6 | H6 | C7 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.1° | 0.3° |
| C5 | C6 | C7 | C8 | 179.9° | 180.0° |
| C5 | C6 | C7 | C2 | 0.2° | 0.0° |
| H6 | C6 | C7 | C8 | 0.1° | 0.1° |
| H6 | C6 | C7 | C2 | 179.8° | 180.0° |
| H9 | C9 | C10 | C8 | 180.0° | 179.7° |
| H9 | C9 | C10 | H10 | 0.1° | 0.0° |
| H9 | C9 | C8 | C16 | 179.9° | 180.0° |
| H9 | C9 | C8 | C7 | 0.0° | 0.0° |
| H9 | C9 | C10 | C11 | 179.9° | 180.0° |
| C9 | C10 | H10 | C11 | 180.0° | 180.0° |
| C10 | C9 | C8 | C16 | 0.1° | 0.3° |
| C10 | C9 | C8 | C7 | 180.0° | 179.7° |
| C9 | C10 | C11 | C15 | 0.1° | 0.0° |
| C9 | C10 | C11 | C12 | 179.8° | 180.0° |
| H10 | C10 | C9 | C8 | 179.9° | 179.8° |
| H10 | C10 | C11 | C15 | 179.9° | 180.0° |
| H10 | C10 | C11 | C12 | 0.2° | 0.1° |
| C4 | C3 | H3 | C2 | 180.0° | 179.9° |
| C4 | C3 | C2 | C7 | 0.3° | 0.3° |
| C4 | C3 | C2 | C1 | 179.6° | 180.0° |
| H3 | C3 | C2 | C7 | 179.7° | 179.8° |
| H3 | C3 | C2 | C1 | 0.4° | 0.0° |
| C8 | C16 | H16 | C15 | 180.0° | 179.9° |
| C16 | C8 | C9 | C7 | 179.9° | 180.0° |
| C16 | C8 | C7 | C6 | 63.1° | 50.0° |
| C8 | C16 | C15 | C11 | 0.3° | 0.2° |
| C16 | C8 | C7 | C2 | 116.7° | 130.0° |
| C8 | C16 | C15 | C14 | 179.9° | 179.9° |
| H16 | C16 | C8 | C9 | 180.0° | 179.9° |
| H16 | C16 | C8 | C7 | 0.2° | 0.1° |
| H16 | C16 | C15 | C11 | 179.8° | 179.6° |
| H16 | C16 | C15 | C14 | 0.1° | 0.0° |
| C9 | C8 | C7 | C6 | 116.8° | 130.0° |
| C8 | C9 | C10 | C11 | 0.1° | 0.3° |
| C9 | C8 | C16 | C15 | 0.0° | 0.0° |
| C9 | C8 | C7 | C2 | 63.5° | 50.0° |
| C8 | C7 | C6 | C2 | 179.8° | 180.0° |
| C7 | C8 | C16 | C15 | 179.8° | 180.0° |
| C8 | C7 | C2 | C3 | 180.0° | 179.7° |
| C8 | C7 | C2 | C1 | 0.1° | 0.0° |
| C6 | C7 | C2 | C3 | 0.3° | 0.3° |
| C6 | C7 | C2 | C1 | 179.6° | 180.0° |
| C10 | C11 | C15 | C16 | 0.3° | 0.3° |
| C10 | C11 | C15 | C12 | 179.7° | 180.0° |
| C10 | C11 | C15 | C14 | 179.8° | 179.9° |
| C10 | C11 | C12 | O2 | 0.3° | 0.0° |
| C10 | C11 | C12 | N1 | 179.7° | 179.5° |
| C16 | C15 | C11 | C14 | 179.9° | 179.7° |
| C16 | C15 | C14 | H14 | 0.1° | 0.0° |
| C16 | C15 | C14 | C13 | 179.9° | 180.0° |
| C16 | C15 | C11 | C12 | 180.0° | 179.7° |
| C11 | C15 | C14 | H14 | 179.8° | 179.7° |
| C11 | C15 | C14 | C13 | 0.2° | 0.4° |
| C15 | C11 | C12 | O2 | 180.0° | 180.0° |
| C15 | C11 | C12 | N1 | 0.1° | 0.5° |
| C3 | C2 | C7 | C1 | 179.9° | 179.8° |
| C3 | C2 | C1 | O1 | 105.3° | 0.0° |
| C3 | C2 | C1 | H1 | 134.7° | 120.0° |
| C3 | C2 | C1 | H1A | 14.7° | 120.0° |
| C7 | C2 | C1 | O1 | 74.8° | 179.7° |
| C7 | C2 | C1 | H1 | 45.2° | 59.8° |
| C7 | C2 | C1 | H1A | 165.2° | 60.2° |
| C15 | C14 | H14 | C13 | 180.0° | 179.9° |
| C15 | C14 | C13 | N1 | 0.1° | 0.1° |
| C15 | C14 | C13 | H13 | 179.9° | 180.0° |
| C14 | C15 | C11 | C12 | 0.2° | 0.0° |
| H14 | C14 | C13 | N1 | 179.9° | 179.9° |
| H14 | C14 | C13 | H13 | 0.1° | 0.1° |
| C14 | C13 | N1 | H13 | 180.0° | 179.9° |
| C14 | C13 | N1 | C12 | 0.0° | 0.5° |
| C14 | C13 | N1 | H141 | 180.0° | 180.0° |
| C13 | N1 | C12 | C11 | 0.0° | 0.8° |
| C13 | N1 | C12 | O2 | 180.0° | 179.8° |
| C13 | N1 | C12 | H141 | 180.0° | 179.5° |
| H13 | C13 | N1 | C12 | 179.9° | 179.4° |
| H13 | C13 | N1 | H141 | 0.0° | 0.1° |
| C11 | C12 | O2 | N1 | 180.0° | 179.4° |
| C11 | C12 | N1 | H141 | 180.0° | 179.7° |
| O2 | C12 | N1 | H141 | 0.0° | 0.3° |
| C2 | C1 | O1 | H1 | 120.0° | 120.0° |
| C2 | C1 | O1 | H1A | 120.0° | 120.1° |
| C2 | C1 | H1 | H1A | 119.9° | 120.1° |
| C2 | C1 | O1 | HO1 | 180.0° | 180.0° |
| O1 | C1 | H1 | H1A | 119.9° | 119.9° |
| H1 | C1 | O1 | HO1 | 60.0° | 60.0° |
| H1A | C1 | O1 | HO1 | 60.0° | 60.0° |
