A1I1G
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | sing | 1.36Å | 1.41Å | |
| C1 | C2 | doub | 1.38Å | 1.36Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.41Å | Aromatic |
| C3 | C4 | doub | 1.40Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.37Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | O2 | sing | 1.36Å | 1.32Å | |
| C5 | N1 | sing | 1.48Å | 1.43Å | |
| N1 | O3 | sing | 1.22Å | 1.24Å | |
| N1 | O4 | doub | 1.22Å | 1.23Å | |
| C3 | C7 | sing | 1.47Å | 1.47Å | |
| C7 | O5 | doub | 1.22Å | 1.24Å | |
| C7 | C8 | sing | 1.48Å | 1.50Å | |
| C8 | C9 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.40Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C14 | sing | 1.48Å | 1.49Å | |
| C14 | O6 | doub | 1.21Å | 1.22Å | |
| C14 | O7 | sing | 1.35Å | 1.33Å | |
| O7 | C15 | sing | 1.45Å | 1.50Å | |
| C15 | C16 | sing | 1.53Å | 1.50Å | |
| C16 | C17 | sing | 1.53Å | 1.53Å | |
| C17 | C18 | sing | 1.53Å | 1.49Å | |
| C18 | C19 | sing | 1.53Å | 1.47Å | |
| C1 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
| C8 | C13 | sing | 1.40Å | 1.40Å | Aromatic |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| O2 | H4 | sing | 0.97Å | 0.95Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H18 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 126.0° | 120.0° |
| O1 | C1 | C6 | 114.5° | 120.0° |
| C1 | O1 | H1 | 109.5° | 114.0° |
| C1 | C2 | C3 | 121.2° | 119.8° |
| C2 | C1 | C6 | 118.5° | 120.1° |
| C1 | C2 | H2 | 119.4° | 120.1° |
| C2 | C3 | C4 | 119.6° | 119.8° |
| C2 | C3 | C7 | 120.9° | 120.1° |
| C3 | C2 | H2 | 119.4° | 120.0° |
| C3 | C4 | C5 | 118.1° | 120.0° |
| C4 | C3 | C7 | 119.4° | 120.1° |
| C3 | C4 | H3 | 120.9° | 120.0° |
| C4 | C5 | C6 | 121.9° | 120.2° |
| C4 | C5 | N1 | 117.7° | 119.9° |
| C5 | C4 | H3 | 121.0° | 120.0° |
| C5 | C6 | O2 | 123.2° | 120.0° |
| C6 | C5 | N1 | 120.3° | 119.9° |
| C5 | C6 | C1 | 119.4° | 120.1° |
| O2 | C6 | C1 | 117.4° | 119.9° |
| C6 | O2 | H4 | 109.5° | 114.0° |
| C5 | N1 | O3 | 119.3° | 120.0° |
| C5 | N1 | O4 | 119.3° | 120.0° |
| O3 | N1 | O4 | 121.1° | 120.0° |
| C3 | C7 | O5 | 122.8° | 120.0° |
| C3 | C7 | C8 | 122.1° | 120.0° |
| O5 | C7 | C8 | 114.7° | 120.0° |
| C7 | C8 | C9 | 120.2° | 120.1° |
| C7 | C8 | C13 | 119.4° | 120.1° |
| C8 | C9 | C10 | 119.3° | 119.7° |
| C9 | C8 | C13 | 120.4° | 119.8° |
| C8 | C9 | H5 | 120.4° | 120.1° |
| C9 | C10 | C11 | 120.5° | 119.8° |
| C9 | C10 | C14 | 117.7° | 120.1° |
| C10 | C9 | H5 | 120.3° | 120.1° |
| C10 | C11 | C12 | 121.1° | 120.2° |
| C11 | C10 | C14 | 121.7° | 120.1° |
| C10 | C11 | H6 | 119.4° | 120.0° |
| C11 | C12 | C13 | 118.8° | 120.3° |
| C12 | C11 | H6 | 119.4° | 119.9° |
| C11 | C12 | H7 | 120.6° | 119.9° |
| C12 | C13 | C8 | 119.7° | 120.1° |
| C13 | C12 | H7 | 120.6° | 119.8° |
| C12 | C13 | H8 | 120.2° | 119.9° |
| C10 | C14 | O6 | 125.3° | 120.0° |
| C10 | C14 | O7 | 113.3° | 120.0° |
| O6 | C14 | O7 | 121.2° | 120.0° |
| C14 | O7 | C15 | 115.7° | 117.0° |
| O7 | C15 | C16 | 105.0° | 109.5° |
| O7 | C15 | H10 | 110.6° | 109.4° |
| O7 | C15 | H9 | 110.6° | 109.5° |
| C15 | C16 | C17 | 113.6° | 109.5° |
| C16 | C15 | H10 | 110.6° | 109.5° |
| C16 | C15 | H9 | 110.6° | 109.5° |
| C15 | C16 | H11 | 108.4° | 109.5° |
| C15 | C16 | H12 | 108.4° | 109.5° |
| C16 | C17 | C18 | 112.5° | 109.5° |
| C17 | C16 | H11 | 108.4° | 109.5° |
| C17 | C16 | H12 | 108.4° | 109.5° |
| C16 | C17 | H14 | 108.7° | 109.5° |
| C16 | C17 | H13 | 108.7° | 109.5° |
| C17 | C18 | C19 | 115.0° | 109.5° |
| C18 | C17 | H14 | 108.7° | 109.5° |
| C18 | C17 | H13 | 108.7° | 109.5° |
| C17 | C18 | H15 | 108.1° | 109.4° |
| C17 | C18 | H16 | 108.1° | 109.5° |
| C19 | C18 | H15 | 108.1° | 109.4° |
| C19 | C18 | H16 | 108.1° | 109.5° |
| C18 | C19 | H18 | 109.5° | 109.5° |
| C18 | C19 | H17 | 109.5° | 109.5° |
| C18 | C19 | H19 | 109.4° | 109.5° |
| C8 | C13 | H8 | 120.1° | 120.0° |
| H10 | C15 | H9 | 109.5° | 109.5° |
| H11 | C16 | H12 | 109.5° | 109.4° |
| H14 | C17 | H13 | 109.5° | 109.4° |
| H15 | C18 | H16 | 109.5° | 109.5° |
| H18 | C19 | H17 | 109.5° | 109.5° |
| H18 | C19 | H19 | 109.5° | 109.5° |
| H17 | C19 | H19 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | C6 | 167.7° | 179.8° |
| O1 | C1 | C2 | C3 | 178.6° | 180.0° |
| O1 | C1 | C6 | C5 | 176.1° | 179.7° |
| O1 | C1 | C6 | O2 | 5.0° | 0.1° |
| O1 | C1 | C2 | H2 | 1.4° | 0.1° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 12.1° | 0.0° |
| C2 | C1 | C6 | C5 | 7.0° | 0.5° |
| C2 | C1 | C6 | O2 | 174.1° | 179.8° |
| C1 | C2 | C3 | C7 | 172.4° | 180.0° |
| C2 | C1 | O1 | H1 | 180.0° | 89.9° |
| C2 | C3 | C4 | C7 | 175.7° | 180.0° |
| C2 | C3 | C4 | C5 | 3.2° | 0.0° |
| C2 | C3 | C7 | O5 | 27.1° | 146.0° |
| C2 | C3 | C7 | C8 | 160.9° | 34.0° |
| C3 | C2 | C1 | C6 | 13.7° | 0.2° |
| C2 | C3 | C4 | H3 | 176.8° | 180.0° |
| C3 | C4 | C5 | H3 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 3.3° | 0.2° |
| C3 | C4 | C5 | N1 | 179.2° | 180.0° |
| C4 | C3 | C7 | O5 | 157.3° | 34.0° |
| C4 | C3 | C7 | C8 | 14.7° | 146.0° |
| C4 | C3 | C2 | H2 | 167.9° | 180.0° |
| C4 | C5 | C6 | N1 | 175.8° | 179.8° |
| C4 | C5 | C6 | O2 | 177.3° | 179.7° |
| C4 | C5 | N1 | O3 | 29.0° | 0.1° |
| C4 | C5 | N1 | O4 | 157.3° | 180.0° |
| C5 | C4 | C3 | C7 | 178.9° | 180.0° |
| C4 | C5 | C6 | C1 | 1.5° | 0.5° |
| C5 | C6 | O2 | C1 | 178.8° | 179.8° |
| C6 | C5 | N1 | O3 | 155.0° | 179.7° |
| C6 | C5 | N1 | O4 | 18.7° | 0.2° |
| C6 | C5 | C4 | H3 | 176.7° | 179.8° |
| C5 | C6 | O2 | H4 | 9.0° | 89.7° |
| O2 | C6 | C5 | N1 | 1.5° | 0.1° |
| C5 | N1 | O3 | O4 | 173.5° | 179.9° |
| N1 | C5 | C6 | C1 | 177.4° | 179.7° |
| N1 | C5 | C4 | H3 | 0.8° | 0.0° |
| C3 | C7 | O5 | C8 | 172.5° | 180.0° |
| C3 | C7 | C8 | C9 | 50.8° | 172.4° |
| C3 | C7 | C8 | C13 | 128.4° | 7.9° |
| C7 | C3 | C2 | H2 | 7.7° | 0.0° |
| C7 | C3 | C4 | H3 | 1.1° | 0.0° |
| O5 | C7 | C8 | C9 | 136.6° | 7.6° |
| O5 | C7 | C8 | C13 | 44.2° | 172.1° |
| C7 | C8 | C9 | C13 | 179.2° | 179.7° |
| C7 | C8 | C9 | C10 | 175.3° | 180.0° |
| C7 | C8 | C13 | C12 | 176.1° | 179.7° |
| C7 | C8 | C9 | H5 | 4.7° | 0.0° |
| C7 | C8 | C13 | H8 | 3.9° | 0.1° |
| C8 | C9 | C10 | H5 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 3.1° | 0.1° |
| C9 | C8 | C13 | C12 | 4.7° | 0.6° |
| C8 | C9 | C10 | C14 | 179.4° | 180.0° |
| C9 | C8 | C13 | H8 | 175.3° | 179.7° |
| C9 | C10 | C11 | C14 | 177.3° | 179.9° |
| C9 | C10 | C11 | C12 | 0.2° | 0.1° |
| C9 | C10 | C14 | O6 | 159.9° | 0.1° |
| C9 | C10 | C14 | O7 | 14.6° | 180.0° |
| C10 | C9 | C8 | C13 | 5.6° | 0.3° |
| C9 | C10 | C11 | H6 | 179.9° | 180.0° |
| C10 | C11 | C12 | H6 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 1.0° | 0.4° |
| C11 | C10 | C14 | O6 | 17.5° | 180.0° |
| C11 | C10 | C14 | O7 | 168.0° | 0.1° |
| C11 | C10 | C9 | H5 | 176.9° | 180.0° |
| C10 | C11 | C12 | H7 | 179.0° | 179.9° |
| C11 | C12 | C13 | H7 | 180.0° | 179.7° |
| C12 | C11 | C10 | C14 | 177.2° | 180.0° |
| C11 | C12 | C13 | C8 | 1.4° | 0.6° |
| C11 | C12 | C13 | H8 | 178.6° | 179.7° |
| C12 | C13 | C8 | H8 | 180.0° | 179.7° |
| C13 | C12 | C11 | H6 | 179.0° | 179.7° |
| C10 | C14 | O6 | O7 | 174.1° | 179.9° |
| C10 | C14 | O7 | C15 | 160.2° | 180.0° |
| C14 | C10 | C9 | H5 | 0.6° | 0.0° |
| C14 | C10 | C11 | H6 | 2.8° | 0.1° |
| O6 | C14 | O7 | C15 | 25.0° | 0.1° |
| C14 | O7 | C15 | C16 | 110.6° | 180.0° |
| C14 | O7 | C15 | H10 | 130.1° | 60.1° |
| C14 | O7 | C15 | H9 | 8.6° | 59.9° |
| O7 | C15 | C16 | H10 | 119.3° | 119.9° |
| O7 | C15 | C16 | H9 | 119.3° | 120.1° |
| O7 | C15 | C16 | C17 | 135.9° | 180.0° |
| O7 | C15 | H10 | H9 | 122.1° | 120.0° |
| O7 | C15 | C16 | H11 | 103.5° | 60.0° |
| O7 | C15 | C16 | H12 | 15.3° | 59.9° |
| C15 | C16 | C17 | H11 | 120.6° | 120.0° |
| C15 | C16 | C17 | H12 | 120.6° | 120.1° |
| C15 | C16 | C17 | C18 | 125.8° | 180.0° |
| C16 | C15 | H10 | H9 | 122.0° | 120.0° |
| C15 | C16 | H11 | H12 | 118.1° | 120.0° |
| C15 | C16 | C17 | H14 | 5.4° | 60.0° |
| C15 | C16 | C17 | H13 | 113.7° | 59.9° |
| C16 | C17 | C18 | H14 | 120.5° | 120.0° |
| C16 | C17 | C18 | H13 | 120.5° | 120.0° |
| C16 | C17 | C18 | C19 | 120.4° | 180.0° |
| C17 | C16 | C15 | H10 | 16.6° | 60.1° |
| C17 | C16 | C15 | H9 | 104.8° | 60.0° |
| C17 | C16 | H11 | H12 | 118.1° | 120.0° |
| C16 | C17 | H14 | H13 | 118.6° | 120.0° |
| C16 | C17 | C18 | H15 | 0.4° | 60.0° |
| C16 | C17 | C18 | H16 | 118.8° | 60.0° |
| C17 | C18 | C19 | H15 | 120.8° | 120.0° |
| C17 | C18 | C19 | H16 | 120.8° | 120.0° |
| C18 | C17 | C16 | H11 | 113.6° | 60.0° |
| C18 | C17 | C16 | H12 | 5.2° | 59.9° |
| C18 | C17 | H14 | H13 | 118.6° | 120.0° |
| C17 | C18 | H15 | H16 | 117.5° | 120.0° |
| C17 | C18 | C19 | H18 | 180.0° | 180.0° |
| C17 | C18 | C19 | H17 | 60.0° | 60.0° |
| C17 | C18 | C19 | H19 | 60.0° | 59.9° |
| C19 | C18 | C17 | H14 | 119.1° | 60.0° |
| C19 | C18 | C17 | H13 | 0.1° | 59.9° |
| C19 | C18 | H15 | H16 | 117.5° | 120.0° |
| C18 | C19 | H18 | H17 | 120.0° | 120.0° |
| C18 | C19 | H18 | H19 | 120.0° | 120.1° |
| C18 | C19 | H17 | H19 | 120.0° | 120.0° |
| C6 | C1 | O1 | H1 | 11.9° | 90.3° |
| C6 | C1 | C2 | H2 | 166.3° | 179.8° |
| C1 | C6 | O2 | H4 | 169.9° | 90.0° |
| C13 | C8 | C9 | H5 | 174.4° | 179.7° |
| C8 | C13 | C12 | H7 | 178.6° | 179.7° |
| H6 | C11 | C12 | H7 | 1.0° | 0.0° |
| H7 | C12 | C13 | H8 | 1.4° | 0.0° |
| H10 | C15 | C16 | H11 | 137.2° | 179.9° |
| H10 | C15 | C16 | H12 | 104.0° | 60.0° |
| H9 | C15 | C16 | H11 | 15.8° | 60.0° |
| H9 | C15 | C16 | H12 | 134.6° | 180.0° |
| H11 | C16 | C17 | H14 | 126.0° | 180.0° |
| H11 | C16 | C17 | H13 | 6.9° | 60.1° |
| H12 | C16 | C17 | H14 | 115.3° | 60.1° |
| H12 | C16 | C17 | H13 | 125.7° | NaN° |
| H14 | C17 | C18 | H15 | 120.1° | 180.0° |
| H14 | C17 | C18 | H16 | 1.7° | 60.0° |
| H13 | C17 | C18 | H15 | 120.9° | 60.0° |
| H13 | C17 | C18 | H16 | 120.8° | 180.0° |
| H15 | C18 | C19 | H18 | 59.2° | 60.0° |
| H15 | C18 | C19 | H17 | 179.2° | 179.9° |
| H15 | C18 | C19 | H19 | 60.8° | 60.0° |
| H16 | C18 | C19 | H18 | 59.2° | 60.0° |
| H16 | C18 | C19 | H17 | 60.8° | 60.0° |
| H16 | C18 | C19 | H19 | 179.2° | 180.0° |
| H18 | C19 | H17 | H19 | 120.0° | 120.0° |
