208
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C30 | C28 | sing | 1.53Å | 1.53Å | |
| C30 | H301 | sing | 1.09Å | 1.10Å | |
| C30 | H302 | sing | 1.09Å | 1.10Å | |
| C30 | H303 | sing | 1.09Å | 1.10Å | |
| C28 | O25 | sing | 1.43Å | 1.42Å | |
| C28 | H281 | sing | 1.09Å | 1.10Å | |
| C28 | H282 | sing | 1.09Å | 1.10Å | |
| O25 | C15 | sing | 1.43Å | 1.43Å | |
| C15 | C13 | sing | 1.51Å | 1.50Å | |
| C15 | C19 | sing | 1.53Å | 1.53Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | O22 | sing | 1.34Å | 1.27Å | |
| C13 | O20 | doub | 1.21Å | 1.27Å | |
| O22 | HO22 | sing | 0.97Å | 0.95Å | |
| C19 | C18 | sing | 1.51Å | 1.50Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C18 | C21 | sing | 1.39Å | 1.41Å | Aromatic |
| C18 | C17 | doub | 1.37Å | 1.39Å | Aromatic |
| C21 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C17 | C11 | sing | 1.40Å | 1.41Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C11 | C12 | sing | 1.47Å | 1.43Å | Aromatic |
| C11 | C8 | doub | 1.41Å | 1.39Å | Aromatic |
| C12 | C10 | doub | 1.34Å | 1.36Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C10 | N4 | sing | 1.37Å | 1.42Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C8 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| C8 | N4 | sing | 1.38Å | 1.42Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| N4 | C9 | sing | 1.47Å | 1.47Å | |
| C9 | C3 | sing | 1.51Å | 1.50Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| C3 | C7 | doub | 1.35Å | 1.34Å | Aromatic |
| C3 | N2 | sing | 1.34Å | 1.41Å | Aromatic |
| C7 | C26 | sing | 1.51Å | 1.50Å | |
| C7 | O5 | sing | 1.35Å | 1.38Å | Aromatic |
| C26 | H261 | sing | 1.09Å | 1.10Å | |
| C26 | H262 | sing | 1.09Å | 1.10Å | |
| C26 | H263 | sing | 1.09Å | 1.10Å | |
| O5 | C1 | sing | 1.34Å | 1.35Å | Aromatic |
| N2 | C1 | doub | 1.31Å | 1.38Å | Aromatic |
| C1 | C6 | sing | 1.48Å | 1.45Å | Aromatic |
| C6 | C16 | doub | 1.40Å | 1.41Å | Aromatic |
| C6 | C24 | sing | 1.39Å | 1.40Å | Aromatic |
| C16 | CL23 | sing | 1.74Å | 1.75Å | |
| C16 | C27 | sing | 1.38Å | 1.40Å | Aromatic |
| C27 | C31 | doub | 1.38Å | 1.39Å | Aromatic |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C31 | C29 | sing | 1.38Å | 1.40Å | Aromatic |
| C31 | H31 | sing | 1.08Å | 1.08Å | |
| C29 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C29 | H29 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C28 | C30 | H301 | 109.5° | 109.5° |
| C28 | C30 | H302 | 109.5° | 109.4° |
| C28 | C30 | H303 | 109.5° | 109.4° |
| C30 | C28 | O25 | 110.2° | 109.5° |
| C30 | C28 | H281 | 109.1° | 109.5° |
| C30 | C28 | H282 | 109.2° | 109.5° |
| H301 | C30 | H302 | 109.5° | 109.5° |
| H301 | C30 | H303 | 109.5° | 109.5° |
| H302 | C30 | H303 | 109.5° | 109.5° |
| O25 | C28 | H281 | 109.0° | 109.5° |
| O25 | C28 | H282 | 109.2° | 109.4° |
| C28 | O25 | C15 | 111.9° | 106.8° |
| H281 | C28 | H282 | 110.0° | 109.4° |
| O25 | C15 | C13 | 110.8° | 109.5° |
| O25 | C15 | C19 | 110.6° | 109.5° |
| O25 | C15 | H15 | 107.8° | 109.5° |
| C13 | C15 | C19 | 109.5° | 109.5° |
| C13 | C15 | H15 | 108.9° | 109.4° |
| C15 | C13 | O22 | 118.1° | 120.0° |
| C15 | C13 | O20 | 118.8° | 120.0° |
| C19 | C15 | H15 | 109.2° | 109.5° |
| C15 | C19 | C18 | 111.7° | 109.5° |
| C15 | C19 | H191 | 108.2° | 109.5° |
| C15 | C19 | H192 | 108.7° | 109.5° |
| O22 | C13 | O20 | 123.0° | 120.0° |
| C13 | O22 | HO22 | 109.5° | 120.0° |
| C18 | C19 | H191 | 108.2° | 109.5° |
| C18 | C19 | H192 | 108.7° | 109.5° |
| C19 | C18 | C21 | 120.2° | 119.7° |
| C19 | C18 | C17 | 119.0° | 119.7° |
| H191 | C19 | H192 | 111.2° | 109.4° |
| C21 | C18 | C17 | 120.8° | 120.5° |
| C18 | C21 | C14 | 121.1° | 120.7° |
| C18 | C21 | H21 | 119.4° | 119.7° |
| C18 | C17 | C11 | 118.8° | 119.7° |
| C18 | C17 | H17 | 120.6° | 120.1° |
| C14 | C21 | H21 | 119.5° | 119.6° |
| C21 | C14 | C8 | 116.9° | 119.8° |
| C21 | C14 | H14 | 121.5° | 120.1° |
| C11 | C17 | H17 | 120.6° | 120.2° |
| C17 | C11 | C12 | 132.1° | 134.0° |
| C17 | C11 | C8 | 119.3° | 120.0° |
| C12 | C11 | C8 | 108.7° | 106.0° |
| C11 | C12 | C10 | 107.2° | 107.0° |
| C11 | C12 | H12 | 126.4° | 126.5° |
| C11 | C8 | C14 | 123.2° | 119.3° |
| C11 | C8 | N4 | 107.7° | 107.2° |
| C10 | C12 | H12 | 126.4° | 126.5° |
| C12 | C10 | N4 | 109.9° | 110.0° |
| C12 | C10 | H10 | 125.0° | 125.0° |
| N4 | C10 | H10 | 125.1° | 125.0° |
| C10 | N4 | C8 | 106.5° | 109.9° |
| C10 | N4 | C9 | 126.6° | 125.1° |
| C14 | C8 | N4 | 129.2° | 133.5° |
| C8 | C14 | H14 | 121.6° | 120.1° |
| C8 | N4 | C9 | 126.8° | 125.0° |
| N4 | C9 | C3 | 110.2° | 109.4° |
| N4 | C9 | H91 | 109.1° | 109.4° |
| N4 | C9 | H92 | 109.2° | 109.5° |
| C3 | C9 | H91 | 109.1° | 109.5° |
| C3 | C9 | H92 | 109.2° | 109.5° |
| C9 | C3 | C7 | 131.7° | 126.1° |
| C9 | C3 | N2 | 122.1° | 126.1° |
| H91 | C9 | H92 | 110.0° | 109.5° |
| C7 | C3 | N2 | 106.1° | 107.8° |
| C3 | C7 | C26 | 130.3° | 126.4° |
| C3 | C7 | O5 | 110.0° | 107.3° |
| C3 | N2 | C1 | 107.8° | 108.7° |
| C26 | C7 | O5 | 119.7° | 126.4° |
| C7 | C26 | H261 | 109.5° | 109.5° |
| C7 | C26 | H262 | 109.4° | 109.5° |
| C7 | C26 | H263 | 109.5° | 109.5° |
| C7 | O5 | C1 | 107.8° | 107.7° |
| H261 | C26 | H262 | 109.5° | 109.5° |
| H261 | C26 | H263 | 109.5° | 109.4° |
| H262 | C26 | H263 | 109.4° | 109.5° |
| O5 | C1 | N2 | 108.3° | 108.5° |
| O5 | C1 | C6 | 126.8° | 125.7° |
| N2 | C1 | C6 | 125.0° | 125.7° |
| C1 | C6 | C16 | 122.4° | 120.1° |
| C1 | C6 | C24 | 118.9° | 120.1° |
| C16 | C6 | C24 | 118.7° | 119.7° |
| C6 | C16 | CL23 | 121.3° | 120.1° |
| C6 | C16 | C27 | 120.3° | 119.8° |
| C6 | C24 | C29 | 120.7° | 119.9° |
| C6 | C24 | H24 | 119.6° | 120.1° |
| CL23 | C16 | C27 | 118.4° | 120.1° |
| C16 | C27 | C31 | 120.1° | 120.1° |
| C16 | C27 | H27 | 120.0° | 119.9° |
| C31 | C27 | H27 | 120.0° | 120.0° |
| C27 | C31 | C29 | 120.1° | 120.3° |
| C27 | C31 | H31 | 119.9° | 119.8° |
| C29 | C31 | H31 | 119.9° | 119.9° |
| C31 | C29 | C24 | 120.1° | 120.2° |
| C31 | C29 | H29 | 119.9° | 119.9° |
| C24 | C29 | H29 | 120.0° | 119.9° |
| C29 | C24 | H24 | 119.7° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C28 | C30 | H301 | H302 | 120.0° | 120.0° |
| C28 | C30 | H301 | H303 | 120.0° | 120.0° |
| C28 | C30 | H302 | H303 | 120.0° | 120.0° |
| C30 | C28 | O25 | H281 | 119.7° | 120.0° |
| C30 | C28 | O25 | H282 | 120.0° | 120.0° |
| C30 | C28 | H281 | H282 | 119.8° | 120.0° |
| C30 | C28 | O25 | C15 | 177.1° | 180.0° |
| H301 | C30 | H302 | H303 | 120.0° | 120.0° |
| H301 | C30 | C28 | O25 | 150.5° | 180.0° |
| H301 | C30 | C28 | H281 | 89.8° | 60.0° |
| H301 | C30 | C28 | H282 | 30.5° | 60.0° |
| H302 | C30 | C28 | O25 | 89.5° | 60.0° |
| H302 | C30 | C28 | H281 | 30.1° | 60.0° |
| H302 | C30 | C28 | H282 | 150.4° | 180.0° |
| H303 | C30 | C28 | O25 | 30.5° | 60.0° |
| H303 | C30 | C28 | H281 | 150.2° | 180.0° |
| H303 | C30 | C28 | H282 | 89.6° | 60.0° |
| O25 | C28 | H281 | H282 | 119.8° | 119.9° |
| C28 | O25 | C15 | C13 | 84.0° | 90.0° |
| C28 | O25 | C15 | C19 | 154.4° | 150.0° |
| C28 | O25 | C15 | H15 | 35.1° | 30.0° |
| H281 | C28 | O25 | C15 | 63.2° | 60.0° |
| H282 | C28 | O25 | C15 | 57.1° | 60.0° |
| O25 | C15 | C13 | C19 | 122.2° | 120.0° |
| O25 | C15 | C13 | H15 | 118.4° | 120.0° |
| O25 | C15 | C19 | H15 | 118.5° | 120.0° |
| O25 | C15 | C13 | O22 | 152.0° | 180.0° |
| O25 | C15 | C13 | O20 | 30.8° | 0.0° |
| O25 | C15 | C19 | C18 | 75.5° | 65.0° |
| O25 | C15 | C19 | H191 | 165.5° | 55.0° |
| O25 | C15 | C19 | H192 | 44.5° | 175.0° |
| C13 | C15 | C19 | H15 | 119.2° | 120.0° |
| C15 | C13 | O22 | O20 | 177.1° | 180.0° |
| C15 | C13 | O22 | HO22 | 177.1° | 179.9° |
| C13 | C15 | C19 | C18 | 162.2° | 175.0° |
| C13 | C15 | C19 | H191 | 43.1° | 65.0° |
| C13 | C15 | C19 | H192 | 77.8° | 55.0° |
| C19 | C15 | C13 | O22 | 85.8° | 60.0° |
| C19 | C15 | C13 | O20 | 91.4° | 120.0° |
| C15 | C19 | C18 | H191 | 119.1° | 120.0° |
| C15 | C19 | C18 | H192 | 120.0° | 120.0° |
| C15 | C19 | H191 | H192 | 119.4° | 120.0° |
| C15 | C19 | C18 | C21 | 83.5° | 90.0° |
| C15 | C19 | C18 | C17 | 97.4° | 90.3° |
| H15 | C15 | C13 | O22 | 33.6° | 60.0° |
| H15 | C15 | C13 | O20 | 149.2° | 120.0° |
| H15 | C15 | C19 | C18 | 43.0° | 55.0° |
| H15 | C15 | C19 | H191 | 76.1° | 175.0° |
| H15 | C15 | C19 | H192 | 163.0° | 65.0° |
| O20 | C13 | O22 | HO22 | 0.0° | 0.0° |
| C18 | C19 | H191 | H192 | 119.4° | 120.0° |
| C19 | C18 | C21 | C17 | 179.1° | 179.7° |
| C19 | C18 | C21 | C14 | 178.2° | 180.0° |
| C19 | C18 | C21 | H21 | 1.8° | 0.1° |
| C19 | C18 | C17 | C11 | 178.2° | 179.8° |
| C19 | C18 | C17 | H17 | 1.8° | 0.0° |
| H191 | C19 | C18 | C21 | 157.5° | 30.0° |
| H191 | C19 | C18 | C17 | 21.7° | 149.7° |
| H192 | C19 | C18 | C21 | 36.5° | 149.9° |
| H192 | C19 | C18 | C17 | 142.6° | 29.7° |
| C18 | C21 | C14 | H21 | 180.0° | 179.9° |
| C21 | C18 | C17 | C11 | 0.9° | 0.5° |
| C21 | C18 | C17 | H17 | 179.1° | 179.6° |
| C18 | C21 | C14 | C8 | 0.1° | 0.0° |
| C18 | C21 | C14 | H14 | 179.9° | 179.9° |
| C17 | C18 | C21 | C14 | 0.9° | 0.3° |
| C17 | C18 | C21 | H21 | 179.0° | 179.7° |
| C18 | C17 | C11 | H17 | 180.0° | 179.8° |
| C18 | C17 | C11 | C12 | 178.8° | 179.8° |
| C18 | C17 | C11 | C8 | 0.2° | 0.5° |
| C21 | C14 | C8 | C11 | 1.3° | 0.0° |
| C21 | C14 | C8 | H14 | 180.0° | 180.0° |
| C21 | C14 | C8 | N4 | 177.5° | 180.0° |
| H21 | C21 | C14 | C8 | 179.9° | 180.0° |
| H21 | C21 | C14 | H14 | 0.1° | 0.0° |
| C17 | C11 | C12 | C8 | 178.7° | 179.7° |
| C17 | C11 | C12 | C10 | 177.9° | 179.8° |
| C17 | C11 | C12 | H12 | 2.1° | 0.3° |
| C17 | C11 | C8 | C14 | 1.3° | 0.2° |
| C17 | C11 | C8 | N4 | 177.7° | 179.8° |
| H17 | C17 | C11 | C12 | 1.2° | 0.0° |
| H17 | C17 | C11 | C8 | 179.8° | 179.7° |
| C11 | C12 | C10 | H12 | 180.0° | 180.0° |
| C11 | C12 | C10 | N4 | 0.1° | 0.0° |
| C11 | C12 | C10 | H10 | 179.9° | 180.0° |
| C12 | C11 | C8 | C14 | 179.8° | 180.0° |
| C12 | C11 | C8 | N4 | 1.2° | 0.0° |
| C8 | C11 | C12 | C10 | 0.8° | 0.0° |
| C8 | C11 | C12 | H12 | 179.2° | 180.0° |
| C11 | C8 | N4 | C10 | 1.1° | 0.0° |
| C11 | C8 | C14 | N4 | 178.8° | 180.0° |
| C11 | C8 | C14 | H14 | 178.7° | 180.0° |
| C11 | C8 | N4 | C9 | 178.0° | 180.0° |
| C12 | C10 | N4 | H10 | 180.0° | 180.0° |
| C12 | C10 | N4 | C8 | 0.6° | 0.0° |
| C12 | C10 | N4 | C9 | 178.4° | 180.0° |
| H12 | C12 | C10 | N4 | 179.9° | 180.0° |
| H12 | C12 | C10 | H10 | 0.1° | 0.0° |
| C10 | N4 | C8 | C14 | 179.9° | 180.0° |
| C10 | N4 | C8 | C9 | 179.1° | 180.0° |
| C10 | N4 | C9 | C3 | 94.6° | 94.7° |
| C10 | N4 | C9 | H91 | 25.1° | 25.3° |
| C10 | N4 | C9 | H92 | 145.4° | 145.3° |
| H10 | C10 | N4 | C8 | 179.3° | 180.0° |
| H10 | C10 | N4 | C9 | 1.6° | 0.0° |
| C14 | C8 | N4 | C9 | 1.0° | 0.0° |
| N4 | C8 | C14 | H14 | 2.5° | 0.0° |
| C8 | N4 | C9 | C3 | 86.5° | 85.3° |
| C8 | N4 | C9 | H91 | 153.8° | 154.7° |
| C8 | N4 | C9 | H92 | 33.5° | 34.7° |
| N4 | C9 | C3 | H91 | 119.7° | 120.0° |
| N4 | C9 | C3 | H92 | 120.0° | 120.0° |
| N4 | C9 | H91 | H92 | 119.8° | 120.0° |
| N4 | C9 | C3 | C7 | 124.1° | 94.0° |
| N4 | C9 | C3 | N2 | 55.8° | 85.7° |
| C3 | C9 | H91 | H92 | 119.8° | 120.0° |
| C9 | C3 | C7 | N2 | 179.9° | 179.8° |
| C9 | C3 | C7 | C26 | 0.3° | 0.2° |
| C9 | C3 | C7 | O5 | 179.9° | 179.8° |
| C9 | C3 | N2 | C1 | 179.9° | 180.0° |
| H91 | C9 | C3 | C7 | 116.2° | 26.0° |
| H91 | C9 | C3 | N2 | 63.9° | 154.3° |
| H92 | C9 | C3 | C7 | 4.1° | 146.0° |
| H92 | C9 | C3 | N2 | 175.8° | 34.2° |
| C3 | C7 | C26 | O5 | 179.8° | 179.5° |
| C3 | C7 | C26 | H261 | 119.5° | 175.7° |
| C3 | C7 | C26 | H262 | 120.4° | 55.7° |
| C3 | C7 | C26 | H263 | 0.5° | 64.3° |
| C3 | C7 | O5 | C1 | 0.1° | 0.4° |
| C7 | C3 | N2 | C1 | 0.2° | 0.2° |
| N2 | C3 | C7 | C26 | 179.7° | 180.0° |
| N2 | C3 | C7 | O5 | 0.2° | 0.4° |
| C3 | N2 | C1 | O5 | 0.1° | 0.0° |
| C3 | N2 | C1 | C6 | 179.8° | 180.0° |
| C7 | C26 | H261 | H262 | 120.0° | 120.1° |
| C7 | C26 | H261 | H263 | 120.0° | 120.0° |
| C7 | C26 | H262 | H263 | 120.0° | 120.0° |
| C26 | C7 | O5 | C1 | 179.7° | 180.0° |
| O5 | C7 | C26 | H261 | 60.3° | 4.7° |
| O5 | C7 | C26 | H262 | 59.7° | 124.8° |
| O5 | C7 | C26 | H263 | 179.7° | 115.2° |
| C7 | O5 | C1 | N2 | 0.0° | 0.2° |
| C7 | O5 | C1 | C6 | 180.0° | 179.8° |
| H261 | C26 | H262 | H263 | 120.0° | 119.9° |
| O5 | C1 | N2 | C6 | 180.0° | 180.0° |
| O5 | C1 | C6 | C16 | 6.7° | 179.7° |
| O5 | C1 | C6 | C24 | 173.7° | 0.0° |
| N2 | C1 | C6 | C16 | 173.2° | 0.3° |
| N2 | C1 | C6 | C24 | 6.3° | 180.0° |
| C1 | C6 | C16 | C24 | 179.6° | 179.7° |
| C1 | C6 | C16 | CL23 | 0.4° | 0.3° |
| C1 | C6 | C16 | C27 | 179.2° | 179.7° |
| C1 | C6 | C24 | C29 | 179.3° | 180.0° |
| C1 | C6 | C24 | H24 | 0.7° | 0.1° |
| C6 | C16 | CL23 | C27 | 179.6° | 179.4° |
| C6 | C16 | C27 | C31 | 0.2° | 0.6° |
| C6 | C16 | C27 | H27 | 179.8° | 179.7° |
| C16 | C6 | C24 | C29 | 0.3° | 0.3° |
| C16 | C6 | C24 | H24 | 179.7° | 179.7° |
| C24 | C6 | C16 | CL23 | 180.0° | 180.0° |
| C24 | C6 | C16 | C27 | 0.3° | 0.6° |
| C6 | C24 | C29 | C31 | 0.0° | 0.0° |
| C6 | C24 | C29 | H24 | 180.0° | 179.9° |
| C6 | C24 | C29 | H29 | 180.0° | 180.0° |
| CL23 | C16 | C27 | C31 | 179.9° | 180.0° |
| CL23 | C16 | C27 | H27 | 0.1° | 0.3° |
| C16 | C27 | C31 | H27 | 180.0° | 179.7° |
| C16 | C27 | C31 | C29 | 0.0° | 0.3° |
| C16 | C27 | C31 | H31 | 180.0° | 179.7° |
| C27 | C31 | C29 | H31 | 180.0° | 179.9° |
| C27 | C31 | C29 | C24 | 0.1° | 0.0° |
| C27 | C31 | C29 | H29 | 179.9° | 180.0° |
| H27 | C27 | C31 | C29 | 180.0° | 180.0° |
| H27 | C27 | C31 | H31 | 0.0° | 0.0° |
| C31 | C29 | C24 | H29 | 180.0° | 179.9° |
| C31 | C29 | C24 | H24 | 180.0° | 180.0° |
| H31 | C31 | C29 | C24 | 179.9° | 180.0° |
| H31 | C31 | C29 | H29 | 0.1° | 0.1° |
| H29 | C29 | C24 | H24 | 0.0° | 0.1° |
