IJJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | O1 | sing | 1.43Å | 1.43Å | |
| O1 | C6 | sing | 1.36Å | 1.37Å | |
| O3 | N2 | sing | 1.21Å | 1.38Å | Aromatic |
| O3 | C11 | sing | 1.34Å | 1.35Å | Aromatic |
| O2 | C10 | doub | 1.21Å | 1.24Å | |
| N2 | C12 | doub | 1.31Å | 1.31Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.37Å | Aromatic |
| C6 | C1 | sing | 1.39Å | 1.42Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.48Å | 1.47Å | |
| C10 | N | sing | 1.35Å | 1.32Å | |
| C11 | N1 | doub | 1.32Å | 1.30Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.37Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.48Å | 1.44Å | |
| C12 | N1 | sing | 1.35Å | 1.37Å | Aromatic |
| O | C1 | sing | 1.36Å | 1.37Å | |
| O | C | sing | 1.43Å | 1.45Å | |
| C8 | C4 | sing | 1.51Å | 1.51Å | |
| C8 | C9 | sing | 1.53Å | 1.46Å | |
| C4 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.38Å | Aromatic |
| C13 | C18 | doub | 1.39Å | 1.40Å | Aromatic |
| N | C9 | sing | 1.46Å | 1.46Å | |
| C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | O5 | sing | 1.43Å | 1.42Å | |
| C16 | O5 | sing | 1.36Å | 1.37Å | |
| C16 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| C17 | O4 | sing | 1.36Å | 1.38Å | |
| O4 | C19 | sing | 1.43Å | 1.43Å | |
| C7 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.08Å | 1.08Å | |
| C3 | H9 | sing | 1.08Å | 1.08Å | |
| C2 | H10 | sing | 1.08Å | 1.08Å | |
| N | H11 | sing | 0.97Å | 1.00Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.08Å | 1.08Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H18 | sing | 1.09Å | 1.10Å | |
| C20 | H19 | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H21 | sing | 1.09Å | 1.10Å | |
| C15 | H22 | sing | 1.08Å | 1.08Å | |
| C14 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | O1 | C6 | 119.5° | 117.0° |
| O1 | C7 | H1 | 109.5° | 109.4° |
| O1 | C7 | H2 | 109.5° | 109.5° |
| O1 | C7 | H3 | 109.4° | 109.4° |
| O1 | C6 | C5 | 125.8° | 120.1° |
| O1 | C6 | C1 | 114.5° | 120.1° |
| N2 | O3 | C11 | 106.4° | 109.8° |
| O3 | N2 | C12 | 103.8° | 110.2° |
| O3 | C11 | C10 | 113.0° | 126.5° |
| O3 | C11 | N1 | 113.2° | 107.0° |
| O2 | C10 | C11 | 120.8° | 120.0° |
| O2 | C10 | N | 122.9° | 120.0° |
| N2 | C12 | C13 | 120.4° | 126.3° |
| N2 | C12 | N1 | 114.6° | 107.4° |
| C5 | C6 | C1 | 119.6° | 119.8° |
| C6 | C5 | C4 | 120.6° | 120.0° |
| C6 | C5 | H8 | 119.7° | 120.0° |
| C6 | C1 | O | 114.9° | 120.1° |
| C6 | C1 | C2 | 119.6° | 119.9° |
| C5 | C4 | C8 | 119.6° | 120.0° |
| C5 | C4 | C3 | 119.1° | 120.1° |
| C4 | C5 | H8 | 119.7° | 120.0° |
| C11 | C10 | N | 116.1° | 120.0° |
| C10 | C11 | N1 | 133.8° | 126.5° |
| C10 | N | C9 | 121.5° | 120.0° |
| C10 | N | H11 | 119.3° | 120.0° |
| C11 | N1 | C12 | 101.9° | 105.6° |
| C15 | C14 | C13 | 120.8° | 120.0° |
| C14 | C15 | C16 | 120.5° | 120.1° |
| C14 | C15 | H22 | 119.8° | 119.9° |
| C15 | C14 | H23 | 119.6° | 119.9° |
| C14 | C13 | C12 | 118.9° | 120.0° |
| C14 | C13 | C18 | 119.6° | 119.9° |
| C13 | C14 | H23 | 119.6° | 120.0° |
| C13 | C12 | N1 | 124.8° | 126.3° |
| C12 | C13 | C18 | 121.4° | 120.1° |
| C1 | O | C | 118.4° | 117.0° |
| O | C1 | C2 | 125.3° | 120.1° |
| O | C | H12 | 109.5° | 109.4° |
| O | C | H13 | 109.5° | 109.4° |
| O | C | H14 | 109.5° | 109.5° |
| C4 | C8 | C9 | 114.6° | 109.5° |
| C8 | C4 | C3 | 121.0° | 119.9° |
| C4 | C8 | H4 | 108.2° | 109.4° |
| C4 | C8 | H5 | 108.2° | 109.5° |
| C8 | C9 | N | 109.8° | 109.4° |
| C9 | C8 | H4 | 108.2° | 109.5° |
| C9 | C8 | H5 | 108.2° | 109.5° |
| C8 | C9 | H6 | 109.4° | 109.4° |
| C8 | C9 | H7 | 109.4° | 109.4° |
| C4 | C3 | C2 | 121.3° | 120.2° |
| C4 | C3 | H9 | 119.3° | 120.0° |
| C1 | C2 | C3 | 119.7° | 120.0° |
| C1 | C2 | H10 | 120.2° | 120.0° |
| C15 | C16 | O5 | 123.8° | 119.9° |
| C15 | C16 | C17 | 120.1° | 120.2° |
| C16 | C15 | H22 | 119.8° | 120.0° |
| C13 | C18 | C17 | 119.5° | 119.9° |
| C13 | C18 | H15 | 120.3° | 120.1° |
| N | C9 | H6 | 109.4° | 109.5° |
| N | C9 | H7 | 109.4° | 109.5° |
| C9 | N | H11 | 119.3° | 120.1° |
| C2 | C3 | H9 | 119.4° | 119.9° |
| C3 | C2 | H10 | 120.1° | 120.0° |
| C20 | O5 | C16 | 116.7° | 117.0° |
| O5 | C20 | H19 | 109.5° | 109.5° |
| O5 | C20 | H20 | 109.5° | 109.5° |
| O5 | C20 | H21 | 109.5° | 109.5° |
| O5 | C16 | C17 | 116.0° | 119.9° |
| C16 | C17 | C18 | 119.4° | 119.9° |
| C16 | C17 | O4 | 113.9° | 120.1° |
| C18 | C17 | O4 | 126.7° | 120.0° |
| C17 | C18 | H15 | 120.2° | 120.0° |
| C17 | O4 | C19 | 118.5° | 117.0° |
| O4 | C19 | H16 | 109.5° | 109.4° |
| O4 | C19 | H17 | 109.5° | 109.5° |
| O4 | C19 | H18 | 109.5° | 109.5° |
| H1 | C7 | H2 | 109.5° | 109.5° |
| H1 | C7 | H3 | 109.4° | 109.5° |
| H2 | C7 | H3 | 109.5° | 109.5° |
| H4 | C8 | H5 | 109.5° | 109.5° |
| H6 | C9 | H7 | 109.5° | 109.5° |
| H12 | C | H13 | 109.5° | 109.4° |
| H12 | C | H14 | 109.5° | 109.6° |
| H13 | C | H14 | 109.4° | 109.5° |
| H16 | C19 | H17 | 109.5° | 109.4° |
| H16 | C19 | H18 | 109.4° | 109.5° |
| H17 | C19 | H18 | 109.5° | 109.5° |
| H19 | C20 | H20 | 109.4° | 109.4° |
| H19 | C20 | H21 | 109.4° | 109.5° |
| H20 | C20 | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | O1 | C6 | C5 | 9.5° | 0.0° |
| C7 | O1 | C6 | C1 | 166.2° | 180.0° |
| O1 | C7 | H1 | H2 | 120.0° | 120.0° |
| O1 | C7 | H1 | H3 | 120.0° | 119.9° |
| O1 | C7 | H2 | H3 | 120.0° | 119.9° |
| O1 | C6 | C5 | C1 | 175.5° | 180.0° |
| O1 | C6 | C5 | C4 | 174.8° | 180.0° |
| O1 | C6 | C1 | O | 0.6° | 0.3° |
| O1 | C6 | C1 | C2 | 174.7° | 180.0° |
| C6 | O1 | C7 | H1 | 180.0° | 60.0° |
| C6 | O1 | C7 | H2 | 60.0° | 60.0° |
| C6 | O1 | C7 | H3 | 60.0° | 180.0° |
| O1 | C6 | C5 | H8 | 5.2° | 0.0° |
| N2 | O3 | C11 | C10 | 179.1° | 180.0° |
| N2 | O3 | C11 | N1 | 0.8° | 0.0° |
| O3 | N2 | C12 | C13 | 179.4° | 180.0° |
| O3 | N2 | C12 | N1 | 2.6° | 0.0° |
| O3 | C11 | C10 | O2 | 11.2° | 180.0° |
| C11 | O3 | N2 | C12 | 1.1° | 0.0° |
| O3 | C11 | C10 | N1 | 179.9° | 180.0° |
| O3 | C11 | C10 | N | 174.4° | 0.0° |
| O3 | C11 | N1 | C12 | 2.2° | 0.0° |
| O2 | C10 | C11 | N | 174.5° | 180.0° |
| O2 | C10 | C11 | N1 | 168.9° | 0.0° |
| O2 | C10 | N | C9 | 8.7° | 0.0° |
| O2 | C10 | N | H11 | 171.3° | 180.0° |
| N2 | C12 | N1 | C11 | 3.0° | 0.0° |
| N2 | C12 | C13 | C14 | 19.7° | 179.7° |
| N2 | C12 | C13 | N1 | 176.4° | 180.0° |
| N2 | C12 | C13 | C18 | 154.9° | 0.0° |
| C6 | C5 | C4 | H8 | 180.0° | 180.0° |
| C5 | C6 | C1 | O | 176.6° | 179.7° |
| C6 | C5 | C4 | C8 | 174.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.7° | 0.0° |
| C5 | C6 | C1 | C2 | 1.3° | 0.0° |
| C1 | C6 | C5 | C4 | 0.7° | 0.0° |
| C6 | C1 | O | C2 | 175.1° | 179.7° |
| C6 | C1 | O | C | 174.2° | 179.8° |
| C6 | C1 | C2 | C3 | 0.4° | 0.0° |
| C1 | C6 | C5 | H8 | 179.3° | 180.0° |
| C6 | C1 | C2 | H10 | 179.6° | 180.0° |
| C5 | C4 | C8 | C3 | 174.6° | 180.0° |
| C5 | C4 | C8 | C9 | 107.8° | 90.0° |
| C5 | C4 | C3 | C2 | 1.5° | 0.0° |
| C5 | C4 | C8 | H4 | 13.0° | 30.0° |
| C5 | C4 | C8 | H5 | 131.5° | 150.0° |
| C5 | C4 | C3 | H9 | 178.5° | 180.0° |
| C10 | C11 | N1 | C12 | 177.7° | 180.0° |
| C11 | C10 | N | C9 | 165.6° | 180.0° |
| C11 | C10 | N | H11 | 14.4° | 0.0° |
| N | C10 | C11 | N1 | 5.5° | 180.0° |
| C10 | N | C9 | C8 | 84.7° | 180.0° |
| C10 | N | C9 | H11 | 180.0° | 180.0° |
| C10 | N | C9 | H6 | 155.2° | 60.0° |
| C10 | N | C9 | H7 | 35.3° | 60.0° |
| C11 | N1 | C12 | C13 | 179.6° | 180.0° |
| C15 | C14 | C13 | H23 | 180.0° | 179.4° |
| C15 | C14 | C13 | C12 | 178.4° | 179.7° |
| C14 | C15 | C16 | H22 | 180.0° | 179.7° |
| C15 | C14 | C13 | C18 | 3.6° | 0.6° |
| C14 | C15 | C16 | O5 | 176.7° | 179.7° |
| C14 | C15 | C16 | C17 | 1.3° | 0.3° |
| C14 | C13 | C12 | C18 | 174.7° | 179.7° |
| C14 | C13 | C12 | N1 | 163.8° | 0.4° |
| C13 | C14 | C15 | C16 | 4.0° | 0.6° |
| C14 | C13 | C18 | C17 | 0.6° | 0.3° |
| C14 | C13 | C18 | H15 | 179.4° | 179.7° |
| C13 | C14 | C15 | H22 | 176.1° | 179.7° |
| C12 | C13 | C18 | C17 | 175.3° | 180.0° |
| C12 | C13 | C18 | H15 | 4.7° | 0.1° |
| C12 | C13 | C14 | H23 | 1.7° | 0.3° |
| N1 | C12 | C13 | C18 | 21.5° | 180.0° |
| O | C1 | C2 | C3 | 175.3° | 179.7° |
| O | C1 | C2 | H10 | 4.7° | 0.3° |
| C1 | O | C | H12 | 180.0° | 60.1° |
| C1 | O | C | H13 | 60.0° | 180.0° |
| C1 | O | C | H14 | 60.0° | 60.0° |
| C | O | C1 | C2 | 0.9° | 0.1° |
| O | C | H12 | H13 | 120.0° | 119.9° |
| O | C | H12 | H14 | 120.0° | 120.0° |
| O | C | H13 | H14 | 120.0° | 120.0° |
| C4 | C8 | C9 | H4 | 120.7° | 120.0° |
| C4 | C8 | C9 | H5 | 120.8° | 120.0° |
| C4 | C8 | C9 | N | 177.5° | 180.0° |
| C8 | C4 | C3 | C2 | 173.1° | 180.0° |
| C4 | C8 | H4 | H5 | 117.7° | 120.0° |
| C4 | C8 | C9 | H6 | 62.5° | 60.0° |
| C4 | C8 | C9 | H7 | 57.4° | 60.0° |
| C8 | C4 | C5 | H8 | 6.0° | 0.0° |
| C8 | C4 | C3 | H9 | 7.0° | 0.0° |
| C9 | C8 | C4 | C3 | 77.7° | 90.0° |
| C8 | C9 | N | H6 | 120.1° | 120.0° |
| C8 | C9 | N | H7 | 120.1° | 120.0° |
| C9 | C8 | H4 | H5 | 117.7° | 120.0° |
| C8 | C9 | H6 | H7 | 119.8° | 119.9° |
| C8 | C9 | N | H11 | 95.3° | 0.0° |
| C4 | C3 | C2 | C1 | 1.0° | 0.0° |
| C4 | C3 | C2 | H9 | 180.0° | 179.9° |
| C3 | C4 | C8 | H4 | 161.6° | 150.0° |
| C3 | C4 | C8 | H5 | 43.1° | 30.0° |
| C3 | C4 | C5 | H8 | 179.3° | 180.0° |
| C4 | C3 | C2 | H10 | 179.0° | 180.0° |
| C1 | C2 | C3 | H10 | 180.0° | 180.0° |
| C1 | C2 | C3 | H9 | 179.0° | 180.0° |
| C15 | C16 | O5 | C20 | 17.6° | 0.0° |
| C15 | C16 | O5 | C17 | 175.5° | 180.0° |
| C15 | C16 | C17 | C18 | 1.6° | 0.0° |
| C15 | C16 | C17 | O4 | 175.3° | 180.0° |
| C16 | C15 | C14 | H23 | 176.1° | 180.0° |
| C13 | C18 | C17 | C16 | 1.9° | 0.0° |
| C13 | C18 | C17 | H15 | 180.0° | 179.9° |
| C13 | C18 | C17 | O4 | 174.6° | 179.9° |
| C18 | C13 | C14 | H23 | 176.5° | 180.0° |
| N | C9 | C8 | H4 | 56.8° | 60.0° |
| N | C9 | C8 | H5 | 61.7° | 60.0° |
| N | C9 | H6 | H7 | 119.9° | 120.1° |
| C20 | O5 | C16 | C17 | 166.9° | 180.0° |
| O5 | C20 | H19 | H20 | 120.0° | 120.0° |
| O5 | C20 | H19 | H21 | 120.0° | 120.0° |
| O5 | C20 | H20 | H21 | 120.0° | 120.0° |
| O5 | C16 | C17 | C18 | 174.1° | 180.0° |
| O5 | C16 | C17 | O4 | 9.0° | 0.0° |
| C16 | O5 | C20 | H19 | 180.0° | 180.0° |
| C16 | O5 | C20 | H20 | 60.0° | 60.0° |
| C16 | O5 | C20 | H21 | 60.0° | 60.0° |
| O5 | C16 | C15 | H22 | 3.4° | 0.0° |
| C16 | C17 | C18 | O4 | 176.5° | 180.0° |
| C16 | C17 | O4 | C19 | 177.1° | 180.0° |
| C16 | C17 | C18 | H15 | 178.1° | 180.0° |
| C17 | C16 | C15 | H22 | 178.7° | 180.0° |
| C18 | C17 | O4 | C19 | 6.2° | 0.0° |
| O4 | C17 | C18 | H15 | 5.4° | 0.0° |
| C17 | O4 | C19 | H16 | 180.0° | 180.0° |
| C17 | O4 | C19 | H17 | 60.0° | 60.0° |
| C17 | O4 | C19 | H18 | 60.0° | 60.0° |
| O4 | C19 | H16 | H17 | 120.0° | 120.0° |
| O4 | C19 | H16 | H18 | 120.0° | 120.0° |
| O4 | C19 | H17 | H18 | 120.0° | 120.1° |
| H1 | C7 | H2 | H3 | 120.0° | 120.1° |
| H4 | C8 | C9 | H6 | 176.8° | 60.0° |
| H4 | C8 | C9 | H7 | 63.3° | 180.0° |
| H5 | C8 | C9 | H6 | 58.3° | 180.0° |
| H5 | C8 | C9 | H7 | 178.2° | 60.0° |
| H6 | C9 | N | H11 | 24.8° | 120.0° |
| H7 | C9 | N | H11 | 144.7° | 120.0° |
| H9 | C3 | C2 | H10 | 1.0° | 0.0° |
| H12 | C | H13 | H14 | 120.0° | 120.1° |
| H16 | C19 | H17 | H18 | 120.0° | 120.0° |
| H19 | C20 | H20 | H21 | 120.0° | 120.0° |
| H22 | C15 | C14 | H23 | 3.9° | 0.3° |
