A1JGD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C12 | sing | 1.53Å | 1.54Å | |
| C12 | C11 | sing | 1.53Å | 1.65Å | |
| C16 | C17 | sing | 1.53Å | 1.49Å | |
| C16 | C15 | sing | 1.53Å | 1.48Å | |
| C11 | O2 | sing | 1.43Å | 1.48Å | |
| O2 | C10 | sing | 1.36Å | 1.34Å | |
| O3 | C15 | sing | 1.43Å | 1.52Å | |
| O3 | C14 | sing | 1.36Å | 1.42Å | |
| C10 | C14 | doub | 1.39Å | 1.38Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C8 | sing | 1.39Å | 1.40Å | Aromatic |
| C9 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | N2 | sing | 1.40Å | 1.41Å | |
| O4 | C5 | doub | 1.21Å | 1.24Å | |
| N2 | C5 | sing | 1.35Å | 1.36Å | |
| C5 | C4 | sing | 1.51Å | 1.52Å | |
| O1 | C1 | doub | 1.21Å | 1.21Å | |
| N1 | C1 | sing | 1.35Å | 1.32Å | |
| N1 | C2 | sing | 1.40Å | 1.39Å | |
| C1 | C18 | sing | 1.50Å | 1.51Å | |
| C4 | C3 | sing | 1.51Å | 1.52Å | |
| C4 | C18 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | doub | 1.39Å | 1.42Å | Aromatic |
| C2 | C22 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| C22 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å | |
| C17 | H19 | sing | 1.09Å | 1.10Å | |
| C17 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H24 | sing | 1.08Å | 1.08Å | |
| C21 | H25 | sing | 1.08Å | 1.08Å | |
| C22 | H26 | sing | 1.08Å | 1.08Å | |
| N2 | H3 | sing | 0.97Å | 1.00Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H21 | sing | 1.09Å | 1.10Å | |
| C18 | H22 | sing | 1.09Å | 1.10Å | |
| C19 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C12 | C11 | 108.8° | 109.5° |
| C12 | C13 | H11 | 109.5° | 109.4° |
| C12 | C13 | H12 | 109.5° | 109.5° |
| C12 | C13 | H13 | 109.5° | 109.5° |
| C13 | C12 | H10 | 109.6° | 109.5° |
| C13 | C12 | H9 | 109.6° | 109.5° |
| C12 | C11 | O2 | 106.3° | 109.5° |
| C12 | C11 | H8 | 110.3° | 109.4° |
| C12 | C11 | H7 | 110.3° | 109.5° |
| C11 | C12 | H10 | 109.6° | 109.4° |
| C11 | C12 | H9 | 109.6° | 109.4° |
| C17 | C16 | C15 | 110.1° | 109.5° |
| C16 | C17 | H18 | 109.5° | 109.5° |
| C16 | C17 | H19 | 109.5° | 109.4° |
| C16 | C17 | H20 | 109.4° | 109.5° |
| C17 | C16 | H17 | 109.3° | 109.4° |
| C17 | C16 | H16 | 109.3° | 109.5° |
| C16 | C15 | O3 | 103.7° | 109.5° |
| C16 | C15 | H15 | 110.9° | 109.5° |
| C16 | C15 | H14 | 110.9° | 109.5° |
| C15 | C16 | H17 | 109.3° | 109.5° |
| C15 | C16 | H16 | 109.3° | 109.5° |
| C11 | O2 | C10 | 115.3° | 117.0° |
| O2 | C11 | H8 | 110.2° | 109.5° |
| O2 | C11 | H7 | 110.3° | 109.5° |
| O2 | C10 | C14 | 113.8° | 120.1° |
| O2 | C10 | C9 | 127.2° | 120.0° |
| C15 | O3 | C14 | 113.8° | 117.0° |
| O3 | C15 | H15 | 110.9° | 109.5° |
| O3 | C15 | H14 | 110.9° | 109.4° |
| O3 | C14 | C10 | 114.6° | 120.0° |
| O3 | C14 | C8 | 125.7° | 120.0° |
| C14 | C10 | C9 | 118.9° | 119.9° |
| C10 | C14 | C8 | 119.4° | 120.0° |
| C10 | C9 | C6 | 121.5° | 119.9° |
| C10 | C9 | H6 | 119.3° | 120.0° |
| C14 | C8 | C7 | 121.8° | 120.1° |
| C14 | C8 | H5 | 119.1° | 120.0° |
| C9 | C6 | C7 | 120.3° | 120.0° |
| C9 | C6 | N2 | 124.3° | 120.0° |
| C6 | C9 | H6 | 119.3° | 120.0° |
| C8 | C7 | C6 | 117.7° | 120.0° |
| C8 | C7 | H4 | 121.1° | 120.0° |
| C7 | C8 | H5 | 119.1° | 119.9° |
| C7 | C6 | N2 | 114.8° | 119.9° |
| C6 | C7 | H4 | 121.1° | 120.0° |
| C6 | N2 | C5 | 126.9° | 120.0° |
| C6 | N2 | H3 | 116.5° | 119.9° |
| O4 | C5 | N2 | 123.3° | 120.1° |
| O4 | C5 | C4 | 123.4° | 120.0° |
| N2 | C5 | C4 | 113.3° | 120.0° |
| C5 | N2 | H3 | 116.5° | 120.0° |
| C5 | C4 | C3 | 110.1° | 109.4° |
| C5 | C4 | C18 | 107.1° | 109.5° |
| C5 | C4 | H2 | 109.9° | 109.4° |
| O1 | C1 | N1 | 122.0° | 119.6° |
| O1 | C1 | C18 | 121.4° | 119.6° |
| C1 | N1 | C2 | 125.9° | 120.5° |
| N1 | C1 | C18 | 116.5° | 120.7° |
| C1 | N1 | H1 | 117.1° | 119.7° |
| N1 | C2 | C3 | 118.6° | 119.9° |
| N1 | C2 | C22 | 121.7° | 120.2° |
| C2 | N1 | H1 | 117.1° | 119.8° |
| C1 | C18 | C4 | 114.0° | 109.9° |
| C1 | C18 | H21 | 108.3° | 109.4° |
| C1 | C18 | H22 | 108.3° | 109.4° |
| C3 | C4 | C18 | 110.1° | 109.5° |
| C4 | C3 | C2 | 120.0° | 119.8° |
| C4 | C3 | C19 | 121.6° | 120.2° |
| C3 | C4 | H2 | 109.8° | 109.4° |
| C18 | C4 | H2 | 109.7° | 109.5° |
| C4 | C18 | H21 | 108.3° | 109.4° |
| C4 | C18 | H22 | 108.3° | 109.4° |
| C3 | C2 | C22 | 119.4° | 119.9° |
| C2 | C3 | C19 | 118.4° | 120.0° |
| C2 | C22 | C21 | 121.2° | 119.9° |
| C2 | C22 | H26 | 119.4° | 120.0° |
| C3 | C19 | C20 | 121.9° | 120.0° |
| C3 | C19 | H23 | 119.0° | 120.0° |
| C22 | C21 | C20 | 120.2° | 120.1° |
| C22 | C21 | H25 | 119.9° | 120.0° |
| C21 | C22 | H26 | 119.4° | 120.1° |
| C19 | C20 | C21 | 118.9° | 120.2° |
| C19 | C20 | H24 | 120.5° | 119.9° |
| C20 | C19 | H23 | 119.1° | 120.0° |
| C21 | C20 | H24 | 120.6° | 119.9° |
| C20 | C21 | H25 | 119.8° | 119.9° |
| H11 | C13 | H12 | 109.5° | 109.4° |
| H11 | C13 | H13 | 109.4° | 109.5° |
| H12 | C13 | H13 | 109.4° | 109.5° |
| H15 | C15 | H14 | 109.5° | 109.4° |
| H18 | C17 | H19 | 109.4° | 109.5° |
| H18 | C17 | H20 | 109.5° | 109.5° |
| H19 | C17 | H20 | 109.5° | 109.4° |
| H8 | C11 | H7 | 109.5° | 109.4° |
| H10 | C12 | H9 | 109.5° | 109.5° |
| H17 | C16 | H16 | 109.4° | 109.4° |
| H21 | C18 | H22 | 109.5° | 109.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C12 | C11 | H10 | 119.9° | 120.0° |
| C13 | C12 | C11 | H9 | 119.9° | 120.0° |
| C13 | C12 | C11 | O2 | 62.4° | 180.0° |
| C12 | C13 | H11 | H12 | 120.0° | 120.0° |
| C12 | C13 | H11 | H13 | 120.0° | 120.1° |
| C12 | C13 | H12 | H13 | 120.0° | 120.1° |
| C13 | C12 | C11 | H8 | 178.1° | 60.0° |
| C13 | C12 | C11 | H7 | 57.1° | 59.9° |
| C13 | C12 | H10 | H9 | 120.3° | 120.1° |
| C12 | C11 | O2 | H8 | 119.5° | 120.0° |
| C12 | C11 | O2 | H7 | 119.5° | 120.0° |
| C12 | C11 | O2 | C10 | 174.4° | 180.0° |
| C11 | C12 | C13 | H11 | 180.0° | 180.0° |
| C11 | C12 | C13 | H12 | 60.0° | 60.1° |
| C11 | C12 | C13 | H13 | 60.0° | 60.0° |
| C12 | C11 | H8 | H7 | 121.5° | 120.0° |
| C11 | C12 | H10 | H9 | 120.3° | 119.9° |
| C17 | C16 | C15 | H17 | 120.1° | 120.0° |
| C17 | C16 | C15 | H16 | 120.1° | 120.0° |
| C17 | C16 | C15 | O3 | 162.6° | 180.0° |
| C17 | C16 | C15 | H15 | 78.4° | 60.0° |
| C17 | C16 | C15 | H14 | 43.5° | 60.0° |
| C16 | C17 | H18 | H19 | 120.0° | 120.0° |
| C16 | C17 | H18 | H20 | 120.0° | 120.0° |
| C16 | C17 | H19 | H20 | 120.0° | 119.9° |
| C17 | C16 | H17 | H16 | 119.7° | 119.9° |
| C16 | C15 | O3 | H15 | 119.1° | 120.1° |
| C16 | C15 | O3 | H14 | 119.1° | 120.0° |
| C16 | C15 | O3 | C14 | 175.3° | 180.0° |
| C16 | C15 | H15 | H14 | 122.7° | 120.0° |
| C15 | C16 | C17 | H18 | 180.0° | 180.0° |
| C15 | C16 | C17 | H19 | 60.0° | 60.0° |
| C15 | C16 | C17 | H20 | 60.0° | 60.0° |
| C15 | C16 | H17 | H16 | 119.7° | 120.0° |
| C11 | O2 | C10 | C14 | 175.6° | 180.0° |
| C11 | O2 | C10 | C9 | 0.0° | 0.7° |
| O2 | C11 | H8 | H7 | 121.5° | 120.0° |
| O2 | C11 | C12 | H10 | 57.5° | 60.0° |
| O2 | C11 | C12 | H9 | 177.7° | 60.0° |
| O2 | C10 | C14 | O3 | 7.4° | 0.8° |
| O2 | C10 | C14 | C9 | 176.0° | 179.2° |
| O2 | C10 | C14 | C8 | 178.7° | 179.9° |
| O2 | C10 | C9 | C6 | 174.1° | 179.8° |
| O2 | C10 | C9 | H6 | 5.9° | 0.8° |
| C10 | O2 | C11 | H8 | 66.1° | 60.0° |
| C10 | O2 | C11 | H7 | 54.9° | 60.0° |
| C15 | O3 | C14 | C10 | 174.4° | 180.0° |
| C15 | O3 | C14 | C8 | 12.1° | 0.8° |
| O3 | C15 | H15 | H14 | 122.7° | 119.9° |
| O3 | C15 | C16 | H17 | 42.4° | 60.0° |
| O3 | C15 | C16 | H16 | 77.3° | 60.0° |
| O3 | C14 | C10 | C8 | 173.9° | 179.2° |
| O3 | C14 | C10 | C9 | 176.6° | 180.0° |
| O3 | C14 | C8 | C7 | 174.9° | 179.8° |
| O3 | C14 | C8 | H5 | 5.1° | 0.3° |
| C14 | O3 | C15 | H15 | 65.6° | 60.0° |
| C14 | O3 | C15 | H14 | 56.3° | 60.0° |
| C14 | C10 | C9 | C6 | 1.3° | 0.6° |
| C10 | C14 | C8 | C7 | 1.7° | 0.6° |
| C10 | C14 | C8 | H5 | 178.3° | 179.5° |
| C14 | C10 | C9 | H6 | 178.7° | 180.0° |
| C9 | C10 | C14 | C8 | 2.7° | 0.8° |
| C10 | C9 | C6 | H6 | 180.0° | 179.4° |
| C10 | C9 | C6 | C7 | 6.4° | 0.1° |
| C10 | C9 | C6 | N2 | 177.7° | 179.7° |
| C14 | C8 | C7 | H5 | 180.0° | 179.9° |
| C14 | C8 | C7 | C6 | 3.3° | 0.1° |
| C14 | C8 | C7 | H4 | 176.7° | 180.0° |
| C9 | C6 | C7 | C8 | 7.2° | 0.2° |
| C9 | C6 | C7 | N2 | 172.1° | 179.8° |
| C9 | C6 | N2 | C5 | 33.2° | 146.9° |
| C9 | C6 | C7 | H4 | 172.8° | 179.7° |
| C9 | C6 | N2 | H3 | 146.8° | 33.1° |
| C8 | C7 | C6 | H4 | 180.0° | 179.9° |
| C8 | C7 | C6 | N2 | 179.3° | 180.0° |
| C7 | C6 | N2 | C5 | 155.1° | 33.3° |
| C6 | C7 | C8 | H5 | 176.7° | 180.0° |
| C7 | C6 | N2 | H3 | 24.9° | 146.7° |
| C7 | C6 | C9 | H6 | 173.5° | 179.5° |
| C6 | N2 | C5 | O4 | 0.5° | 5.3° |
| C6 | N2 | C5 | H3 | 180.0° | 180.0° |
| C6 | N2 | C5 | C4 | 179.3° | 174.7° |
| N2 | C6 | C7 | H4 | 0.7° | 0.1° |
| N2 | C6 | C9 | H6 | 2.3° | 0.3° |
| O4 | C5 | N2 | C4 | 178.8° | 179.9° |
| O4 | C5 | C4 | C3 | 63.6° | 0.0° |
| O4 | C5 | C4 | C18 | 56.2° | 120.0° |
| O4 | C5 | C4 | H2 | 175.4° | 120.0° |
| O4 | C5 | N2 | H3 | 179.5° | 174.7° |
| N2 | C5 | C4 | C3 | 117.6° | 180.0° |
| N2 | C5 | C4 | C18 | 122.6° | 59.9° |
| N2 | C5 | C4 | H2 | 3.4° | 60.1° |
| C5 | C4 | C18 | C1 | 76.7° | 71.4° |
| C5 | C4 | C3 | C18 | 118.0° | 120.0° |
| C5 | C4 | C3 | H2 | 121.1° | 119.9° |
| C5 | C4 | C18 | H2 | 119.2° | 120.0° |
| C5 | C4 | C3 | C2 | 93.5° | 86.1° |
| C5 | C4 | C3 | C19 | 85.5° | 93.9° |
| C4 | C5 | N2 | H3 | 0.7° | 5.3° |
| C5 | C4 | C18 | H21 | 162.7° | 48.7° |
| C5 | C4 | C18 | H22 | 44.0° | 168.4° |
| O1 | C1 | N1 | C18 | 178.5° | 180.0° |
| O1 | C1 | N1 | C2 | 174.4° | 179.2° |
| O1 | C1 | C18 | C4 | 144.9° | 144.8° |
| O1 | C1 | N1 | H1 | 5.6° | 0.6° |
| O1 | C1 | C18 | H21 | 94.4° | 24.6° |
| O1 | C1 | C18 | H22 | 24.3° | 95.0° |
| C1 | N1 | C2 | H1 | 180.0° | 179.7° |
| N1 | C1 | C18 | C4 | 36.6° | 35.2° |
| C1 | N1 | C2 | C3 | 13.6° | 18.5° |
| C1 | N1 | C2 | C22 | 171.7° | 161.5° |
| N1 | C1 | C18 | H21 | 84.1° | 155.4° |
| N1 | C1 | C18 | H22 | 157.3° | 85.0° |
| C2 | N1 | C1 | C18 | 7.2° | 0.9° |
| N1 | C2 | C3 | C4 | 3.2° | 0.0° |
| N1 | C2 | C3 | C22 | 174.9° | 180.0° |
| N1 | C2 | C3 | C19 | 175.9° | 180.0° |
| N1 | C2 | C22 | C21 | 175.7° | 180.0° |
| N1 | C2 | C22 | H26 | 4.3° | 0.0° |
| C1 | C18 | C4 | C3 | 43.1° | 48.6° |
| C1 | C18 | C4 | H21 | 120.7° | 120.1° |
| C1 | C18 | C4 | H22 | 120.7° | 120.2° |
| C18 | C1 | N1 | H1 | 172.8° | 179.4° |
| C1 | C18 | C4 | H2 | 164.1° | 168.6° |
| C1 | C18 | H21 | H22 | 118.0° | 119.7° |
| C3 | C4 | C18 | H2 | 121.0° | 120.0° |
| C4 | C3 | C2 | C19 | 179.0° | 180.0° |
| C4 | C3 | C2 | C22 | 178.0° | 180.0° |
| C4 | C3 | C19 | C20 | 179.2° | 180.0° |
| C3 | C4 | C18 | H21 | 77.5° | 168.7° |
| C3 | C4 | C18 | H22 | 163.8° | 71.6° |
| C4 | C3 | C19 | H23 | 0.8° | 0.1° |
| C18 | C4 | C3 | C2 | 24.5° | 33.9° |
| C18 | C4 | C3 | C19 | 156.5° | 146.1° |
| C4 | C18 | H21 | H22 | 117.9° | 119.8° |
| C3 | C2 | C22 | C21 | 1.0° | 0.0° |
| C2 | C3 | C19 | C20 | 0.1° | 0.0° |
| C3 | C2 | N1 | H1 | 166.4° | 161.3° |
| C2 | C3 | C4 | H2 | 145.4° | 154.0° |
| C3 | C2 | C22 | H26 | 179.0° | 180.0° |
| C2 | C3 | C19 | H23 | 179.9° | 180.0° |
| C22 | C2 | C3 | C19 | 1.0° | 0.0° |
| C2 | C22 | C21 | H26 | 180.0° | 180.0° |
| C2 | C22 | C21 | C20 | 0.2° | 0.0° |
| C22 | C2 | N1 | H1 | 8.3° | 18.8° |
| C2 | C22 | C21 | H25 | 179.8° | 179.9° |
| C3 | C19 | C20 | H23 | 180.0° | 179.9° |
| C3 | C19 | C20 | C21 | 1.3° | 0.0° |
| C19 | C3 | C4 | H2 | 35.6° | 26.0° |
| C3 | C19 | C20 | H24 | 178.7° | 180.0° |
| C22 | C21 | C20 | C19 | 1.3° | 0.0° |
| C22 | C21 | C20 | H25 | 180.0° | 179.9° |
| C22 | C21 | C20 | H24 | 178.6° | 180.0° |
| C19 | C20 | C21 | H24 | 180.0° | 179.9° |
| C19 | C20 | C21 | H25 | 178.7° | 179.9° |
| C20 | C21 | C22 | H26 | 179.8° | 180.0° |
| C21 | C20 | C19 | H23 | 178.7° | 180.0° |
| H2 | C4 | C18 | H21 | 43.4° | 71.3° |
| H2 | C4 | C18 | H22 | 75.2° | 48.4° |
| H4 | C7 | C8 | H5 | 3.3° | 0.1° |
| H11 | C13 | H12 | H13 | 119.9° | 120.0° |
| H11 | C13 | C12 | H10 | 60.1° | 60.0° |
| H11 | C13 | C12 | H9 | 60.1° | 60.1° |
| H12 | C13 | C12 | H10 | 59.9° | 59.9° |
| H12 | C13 | C12 | H9 | 179.9° | 180.0° |
| H13 | C13 | C12 | H10 | 179.9° | 179.9° |
| H13 | C13 | C12 | H9 | 59.9° | 60.0° |
| H15 | C15 | C16 | H17 | 161.5° | 180.0° |
| H15 | C15 | C16 | H16 | 41.7° | 60.0° |
| H14 | C15 | C16 | H17 | 76.6° | 60.0° |
| H14 | C15 | C16 | H16 | 163.6° | 180.0° |
| H18 | C17 | H19 | H20 | 120.0° | 120.1° |
| H18 | C17 | C16 | H17 | 59.9° | 60.0° |
| H18 | C17 | C16 | H16 | 59.9° | 59.9° |
| H19 | C17 | C16 | H17 | 60.1° | 180.0° |
| H19 | C17 | C16 | H16 | 179.9° | 60.1° |
| H20 | C17 | C16 | H17 | 179.9° | 60.1° |
| H20 | C17 | C16 | H16 | 60.1° | 180.0° |
| H24 | C20 | C21 | H25 | 1.3° | 0.0° |
| H24 | C20 | C19 | H23 | 1.3° | 0.1° |
| H25 | C21 | C22 | H26 | 0.2° | 0.1° |
| H8 | C11 | C12 | H10 | 62.0° | 60.0° |
| H8 | C11 | C12 | H9 | 58.2° | 180.0° |
| H7 | C11 | C12 | H10 | 177.0° | 180.0° |
| H7 | C11 | C12 | H9 | 62.8° | 60.0° |
