BDL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | C15 | doub | 1.21Å | 1.20Å | |
| C15 | O3 | sing | 1.34Å | 1.31Å | |
| C15 | C17 | sing | 1.51Å | 1.48Å | |
| C17 | C16 | sing | 1.53Å | 1.52Å | |
| C17 | N1 | sing | 1.46Å | 1.43Å | |
| C16 | C14 | sing | 1.53Å | 1.53Å | |
| C14 | C18 | sing | 1.53Å | 1.53Å | |
| C14 | C13 | sing | 1.53Å | 1.53Å | |
| N1 | S1 | sing | 1.66Å | 1.63Å | |
| S1 | O1 | doub | 1.42Å | 1.45Å | |
| S1 | O2 | doub | 1.42Å | 1.44Å | |
| S1 | C7 | sing | 1.76Å | 1.61Å | |
| C7 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C1 | sing | 1.39Å | 1.40Å | Aromatic |
| C1 | C2 | sing | 1.48Å | 1.48Å | Aromatic |
| C2 | C9 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C18 | H18B | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C13 | H13B | sing | 1.09Å | 1.10Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | C15 | O3 | 120.2° | 120.0° |
| O4 | C15 | C17 | 118.0° | 120.0° |
| O3 | C15 | C17 | 121.7° | 120.0° |
| C15 | O3 | HO3 | 109.5° | 117.0° |
| C15 | C17 | C16 | 110.2° | 109.5° |
| C15 | C17 | N1 | 112.9° | 109.5° |
| C15 | C17 | H17 | 106.6° | 109.5° |
| C16 | C17 | N1 | 109.5° | 109.5° |
| C17 | C16 | C14 | 108.4° | 109.5° |
| C16 | C17 | H17 | 110.2° | 109.4° |
| C17 | C16 | H16 | 109.9° | 109.5° |
| C17 | C16 | H16A | 110.1° | 109.5° |
| C17 | N1 | S1 | 136.8° | 120.0° |
| N1 | C17 | H17 | 107.4° | 109.5° |
| C17 | N1 | HN1 | 101.2° | 120.0° |
| C16 | C14 | C18 | 114.2° | 109.5° |
| C16 | C14 | C13 | 110.8° | 109.5° |
| C14 | C16 | H16 | 109.8° | 109.4° |
| C14 | C16 | H16A | 110.1° | 109.5° |
| C16 | C14 | H14 | 105.1° | 109.4° |
| C18 | C14 | C13 | 109.0° | 109.5° |
| C18 | C14 | H14 | 107.0° | 109.5° |
| C14 | C18 | H18 | 109.5° | 109.5° |
| C14 | C18 | H18A | 109.4° | 109.5° |
| C14 | C18 | H18B | 109.5° | 109.5° |
| C13 | C14 | H14 | 110.7° | 109.4° |
| C14 | C13 | H13 | 109.5° | 109.5° |
| C14 | C13 | H13A | 109.5° | 109.5° |
| C14 | C13 | H13B | 109.5° | 109.5° |
| N1 | S1 | O1 | 108.3° | 106.4° |
| N1 | S1 | O2 | 94.7° | 106.4° |
| N1 | S1 | C7 | 123.4° | 107.2° |
| S1 | N1 | HN1 | 101.2° | 120.0° |
| O1 | S1 | O2 | 115.1° | 123.2° |
| O1 | S1 | C7 | 109.8° | 106.4° |
| O2 | S1 | C7 | 104.9° | 106.4° |
| S1 | C7 | C5 | 121.8° | 119.9° |
| S1 | C7 | C6 | 118.5° | 119.9° |
| C5 | C7 | C6 | 119.6° | 120.2° |
| C7 | C5 | C3 | 120.8° | 120.1° |
| C7 | C5 | H5 | 119.6° | 119.9° |
| C7 | C6 | C4 | 119.5° | 120.1° |
| C7 | C6 | H6 | 120.3° | 120.0° |
| C5 | C3 | C1 | 120.2° | 119.9° |
| C3 | C5 | H5 | 119.6° | 120.0° |
| C5 | C3 | H3 | 119.9° | 120.0° |
| C3 | C1 | C4 | 118.5° | 119.7° |
| C3 | C1 | C2 | 120.8° | 120.2° |
| C1 | C3 | H3 | 119.9° | 120.1° |
| C6 | C4 | C1 | 121.3° | 119.9° |
| C4 | C6 | H6 | 120.2° | 120.0° |
| C6 | C4 | H4 | 119.4° | 120.0° |
| C4 | C1 | C2 | 120.5° | 120.1° |
| C1 | C4 | H4 | 119.3° | 120.0° |
| C1 | C2 | C9 | 119.6° | 120.1° |
| C1 | C2 | C8 | 121.3° | 120.1° |
| C9 | C2 | C8 | 118.8° | 119.8° |
| C2 | C9 | C12 | 120.3° | 119.9° |
| C2 | C9 | H9 | 119.9° | 120.0° |
| C2 | C8 | C10 | 121.3° | 119.8° |
| C2 | C8 | H8 | 119.3° | 120.1° |
| C9 | C12 | C11 | 119.9° | 120.2° |
| C12 | C9 | H9 | 119.8° | 120.1° |
| C9 | C12 | H12 | 120.0° | 119.9° |
| C12 | C11 | C10 | 120.6° | 120.2° |
| C11 | C12 | H12 | 120.1° | 119.9° |
| C12 | C11 | H11 | 119.7° | 119.9° |
| C11 | C10 | C8 | 118.9° | 120.1° |
| C10 | C11 | H11 | 119.7° | 119.9° |
| C11 | C10 | H10 | 120.5° | 120.0° |
| C8 | C10 | H10 | 120.5° | 119.9° |
| C10 | C8 | H8 | 119.3° | 120.1° |
| H16 | C16 | H16A | 108.6° | 109.5° |
| H18 | C18 | H18A | 109.5° | 109.4° |
| H18 | C18 | H18B | 109.5° | 109.4° |
| H18A | C18 | H18B | 109.5° | 109.5° |
| H13 | C13 | H13A | 109.4° | 109.5° |
| H13 | C13 | H13B | 109.4° | 109.5° |
| H13A | C13 | H13B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | C15 | O3 | C17 | 178.1° | 179.7° |
| O4 | C15 | C17 | C16 | 125.1° | 120.0° |
| O4 | C15 | C17 | N1 | 112.1° | 0.0° |
| O4 | C15 | C17 | H17 | 5.5° | 120.0° |
| O4 | C15 | O3 | HO3 | 0.0° | 0.0° |
| O3 | C15 | C17 | C16 | 53.1° | 59.7° |
| O3 | C15 | C17 | N1 | 69.7° | 179.7° |
| O3 | C15 | C17 | H17 | 172.7° | 60.3° |
| C15 | C17 | C16 | N1 | 124.7° | 120.0° |
| C15 | C17 | C16 | H17 | 117.4° | 120.0° |
| C15 | C17 | N1 | H17 | 117.2° | 120.1° |
| C15 | C17 | C16 | C14 | 176.2° | 174.4° |
| C15 | C17 | N1 | S1 | 49.8° | 95.0° |
| C15 | C17 | C16 | H16 | 63.8° | 54.5° |
| C15 | C17 | C16 | H16A | 55.7° | 65.6° |
| C15 | C17 | N1 | HN1 | 169.8° | 85.0° |
| C17 | C15 | O3 | HO3 | 178.1° | 179.7° |
| C16 | C17 | N1 | H17 | 119.6° | 120.0° |
| C17 | C16 | C14 | H16 | 120.0° | 120.0° |
| C17 | C16 | C14 | H16A | 120.4° | 120.0° |
| C17 | C16 | C14 | C18 | 114.5° | 66.2° |
| C17 | C16 | C14 | C13 | 122.0° | 173.7° |
| C16 | C17 | N1 | S1 | 173.0° | 145.0° |
| C17 | C16 | H16 | H16A | 120.4° | 120.0° |
| C17 | C16 | C14 | H14 | 2.4° | 53.8° |
| C16 | C17 | N1 | HN1 | 67.0° | 35.0° |
| N1 | C17 | C16 | C14 | 51.4° | 65.6° |
| C17 | N1 | S1 | HN1 | 120.0° | 180.0° |
| C17 | N1 | S1 | O1 | 87.9° | 178.5° |
| C17 | N1 | S1 | O2 | 153.7° | 48.5° |
| C17 | N1 | S1 | C7 | 42.4° | 65.0° |
| N1 | C17 | C16 | H16 | 171.4° | 174.5° |
| N1 | C17 | C16 | H16A | 69.0° | 54.4° |
| C16 | C14 | C18 | C13 | 124.5° | 120.0° |
| C16 | C14 | C18 | H14 | 115.8° | 120.0° |
| C16 | C14 | C13 | H14 | 116.1° | 120.0° |
| C14 | C16 | C17 | H17 | 66.5° | 54.4° |
| C14 | C16 | H16 | H16A | 120.5° | 120.0° |
| C16 | C14 | C18 | H18 | 106.3° | 60.0° |
| C16 | C14 | C18 | H18A | 133.7° | 180.0° |
| C16 | C14 | C18 | H18B | 13.7° | 59.9° |
| C16 | C14 | C13 | H13 | 101.0° | 60.9° |
| C16 | C14 | C13 | H13A | 139.0° | 179.1° |
| C16 | C14 | C13 | H13B | 19.0° | 59.1° |
| C18 | C14 | C13 | H14 | 117.4° | 120.0° |
| C18 | C14 | C16 | H16 | 5.5° | 53.7° |
| C18 | C14 | C16 | H16A | 125.1° | 173.8° |
| C14 | C18 | H18 | H18A | 120.0° | 120.0° |
| C14 | C18 | H18 | H18B | 120.0° | 120.0° |
| C14 | C18 | H18A | H18B | 120.0° | 120.1° |
| C18 | C14 | C13 | H13 | 132.5° | 179.1° |
| C18 | C14 | C13 | H13A | 12.5° | 59.1° |
| C18 | C14 | C13 | H13B | 107.5° | 60.9° |
| C13 | C14 | C16 | H16 | 118.0° | 66.3° |
| C13 | C14 | C16 | H16A | 1.5° | 53.7° |
| C13 | C14 | C18 | H18 | 18.2° | 60.0° |
| C13 | C14 | C18 | H18A | 101.9° | 59.9° |
| C13 | C14 | C18 | H18B | 138.2° | 180.0° |
| C14 | C13 | H13 | H13A | 120.0° | 120.0° |
| C14 | C13 | H13 | H13B | 120.0° | 120.0° |
| C14 | C13 | H13A | H13B | 120.0° | 120.0° |
| N1 | S1 | O1 | O2 | 104.5° | 123.0° |
| N1 | S1 | O1 | C7 | 137.4° | 114.1° |
| N1 | S1 | O2 | C7 | 126.4° | 114.0° |
| N1 | S1 | C7 | C5 | 110.9° | 90.0° |
| N1 | S1 | C7 | C6 | 73.9° | 90.3° |
| S1 | N1 | C17 | H17 | 67.3° | 25.1° |
| O1 | S1 | O2 | C7 | 120.8° | 122.9° |
| O1 | S1 | C7 | C5 | 18.8° | 23.5° |
| O1 | S1 | C7 | C6 | 156.4° | 156.2° |
| O1 | S1 | N1 | HN1 | 32.1° | 1.5° |
| O2 | S1 | C7 | C5 | 143.0° | 156.5° |
| O2 | S1 | C7 | C6 | 32.2° | 23.2° |
| O2 | S1 | N1 | HN1 | 86.3° | 131.5° |
| S1 | C7 | C5 | C6 | 175.1° | 179.7° |
| S1 | C7 | C5 | C3 | 175.5° | 180.0° |
| S1 | C7 | C6 | C4 | 177.3° | 180.0° |
| C7 | S1 | N1 | HN1 | 162.3° | 115.0° |
| S1 | C7 | C5 | H5 | 4.5° | 0.1° |
| S1 | C7 | C6 | H6 | 2.7° | 0.1° |
| C7 | C5 | C3 | H5 | 180.0° | 180.0° |
| C7 | C5 | C3 | C1 | 1.8° | 0.0° |
| C5 | C7 | C6 | C4 | 1.9° | 0.3° |
| C7 | C5 | C3 | H3 | 178.2° | 180.0° |
| C5 | C7 | C6 | H6 | 178.1° | 179.8° |
| C6 | C7 | C5 | C3 | 0.4° | 0.3° |
| C7 | C6 | C4 | H6 | 180.0° | 179.9° |
| C7 | C6 | C4 | C1 | 1.5° | 0.0° |
| C6 | C7 | C5 | H5 | 179.7° | 179.7° |
| C7 | C6 | C4 | H4 | 178.5° | 180.0° |
| C5 | C3 | C1 | H3 | 180.0° | 180.0° |
| C5 | C3 | C1 | C4 | 2.2° | 0.2° |
| C5 | C3 | C1 | C2 | 177.8° | 180.0° |
| C3 | C1 | C4 | C6 | 0.6° | 0.2° |
| C3 | C1 | C4 | C2 | 175.7° | 179.7° |
| C3 | C1 | C2 | C9 | 175.0° | 180.0° |
| C3 | C1 | C2 | C8 | 2.2° | 0.3° |
| C1 | C3 | C5 | H5 | 178.2° | 180.0° |
| C3 | C1 | C4 | H4 | 179.4° | 179.7° |
| C6 | C4 | C1 | H4 | 180.0° | 179.9° |
| C6 | C4 | C1 | C2 | 176.3° | 180.0° |
| C4 | C1 | C2 | C9 | 0.5° | 0.3° |
| C4 | C1 | C2 | C8 | 173.4° | 180.0° |
| C4 | C1 | C3 | H3 | 177.8° | 179.7° |
| C1 | C4 | C6 | H6 | 178.5° | 180.0° |
| C1 | C2 | C9 | C8 | 173.0° | 179.7° |
| C1 | C2 | C9 | C12 | 177.7° | 180.0° |
| C1 | C2 | C8 | C10 | 177.2° | 179.8° |
| C2 | C1 | C3 | H3 | 2.1° | 0.0° |
| C2 | C1 | C4 | H4 | 3.7° | 0.0° |
| C1 | C2 | C9 | H9 | 2.3° | 0.1° |
| C1 | C2 | C8 | H8 | 2.8° | 0.0° |
| C2 | C9 | C12 | H9 | 180.0° | 180.0° |
| C2 | C9 | C12 | C11 | 2.9° | 0.0° |
| C9 | C2 | C8 | C10 | 4.3° | 0.5° |
| C2 | C9 | C12 | H12 | 177.0° | 180.0° |
| C9 | C2 | C8 | H8 | 175.7° | 179.7° |
| C8 | C2 | C9 | C12 | 4.7° | 0.3° |
| C2 | C8 | C10 | C11 | 2.1° | 0.5° |
| C2 | C8 | C10 | H8 | 180.0° | 179.8° |
| C8 | C2 | C9 | H9 | 175.3° | 179.8° |
| C2 | C8 | C10 | H10 | 177.9° | 179.7° |
| C9 | C12 | C11 | H12 | 180.0° | 180.0° |
| C9 | C12 | C11 | C10 | 0.7° | 0.1° |
| C9 | C12 | C11 | H11 | 179.3° | 180.0° |
| C12 | C11 | C10 | H11 | 180.0° | 179.9° |
| C12 | C11 | C10 | C8 | 0.2° | 0.3° |
| C11 | C12 | C9 | H9 | 177.1° | 180.0° |
| C12 | C11 | C10 | H10 | 179.7° | 179.9° |
| C11 | C10 | C8 | H10 | 180.0° | 179.8° |
| C10 | C11 | C12 | H12 | 179.3° | 179.9° |
| C11 | C10 | C8 | H8 | 177.9° | 179.7° |
| C8 | C10 | C11 | H11 | 179.8° | 179.8° |
| H17 | C17 | C16 | H16 | 53.5° | 65.5° |
| H17 | C17 | C16 | H16A | 173.1° | 174.4° |
| H17 | C17 | N1 | HN1 | 52.6° | 155.0° |
| H16 | C16 | C14 | H14 | 122.4° | 173.7° |
| H16A | C16 | C14 | H14 | 118.0° | 66.2° |
| H14 | C14 | C18 | H18 | 137.9° | 180.0° |
| H14 | C14 | C18 | H18A | 17.9° | 60.0° |
| H14 | C14 | C18 | H18B | 102.1° | 60.0° |
| H14 | C14 | C13 | H13 | 15.1° | 59.1° |
| H14 | C14 | C13 | H13A | 104.8° | 60.9° |
| H14 | C14 | C13 | H13B | 135.1° | 179.1° |
| H18 | C18 | H18A | H18B | 120.0° | 120.0° |
| H13 | C13 | H13A | H13B | 119.9° | 120.0° |
| H5 | C5 | C3 | H3 | 1.8° | 0.0° |
| H6 | C6 | C4 | H4 | 1.5° | 0.1° |
| H9 | C9 | C12 | H12 | 3.0° | 0.0° |
| H12 | C12 | C11 | H11 | 0.7° | 0.0° |
| H11 | C11 | C10 | H10 | 0.3° | 0.0° |
| H10 | C10 | C8 | H8 | 2.1° | 0.1° |
