IEQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C10 | C11 | doub | 1.37Å | 1.36Å | Aromatic |
| C10 | C9 | sing | 1.40Å | 1.42Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C18 | sing | 1.39Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.40Å | 1.41Å | Aromatic |
| O3 | C18 | sing | 1.36Å | 1.40Å | |
| O3 | C19 | sing | 1.36Å | 1.39Å | |
| O1 | C5 | doub | 1.22Å | 1.23Å | |
| C20 | C19 | doub | 1.39Å | 1.38Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.38Å | Aromatic |
| C18 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C8 | doub | 1.35Å | 1.35Å | Aromatic |
| C19 | C24 | sing | 1.39Å | 1.37Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.37Å | Aromatic |
| C12 | C6 | doub | 1.41Å | 1.40Å | Aromatic |
| C12 | N3 | sing | 1.37Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.46Å | 1.48Å | |
| C5 | N1 | sing | 1.35Å | 1.36Å | |
| C4 | N1 | sing | 1.40Å | 1.41Å | |
| C4 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | C13 | sing | 1.38Å | 1.41Å | Aromatic |
| C6 | C7 | sing | 1.41Å | 1.41Å | Aromatic |
| C8 | N3 | sing | 1.36Å | 1.37Å | Aromatic |
| C24 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
| N3 | N2 | sing | 1.40Å | 1.37Å | Aromatic |
| C13 | C14 | sing | 1.51Å | 1.51Å | |
| C7 | N2 | doub | 1.31Å | 1.34Å | Aromatic |
| C7 | O2 | sing | 1.36Å | 1.33Å | |
| C14 | C16 | sing | 1.53Å | 1.53Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H18 | sing | 1.08Å | 1.08Å | |
| C20 | H19 | sing | 1.08Å | 1.08Å | |
| C21 | H20 | sing | 1.08Å | 1.08Å | |
| C22 | H21 | sing | 1.08Å | 1.08Å | |
| C23 | H22 | sing | 1.08Å | 1.08Å | |
| C24 | H23 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| N1 | H5 | sing | 0.97Å | 1.00Å | |
| O2 | H6 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 121.4° | 120.0° |
| C1 | C2 | C18 | 119.9° | 120.0° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.4° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C11 | C10 | C9 | 120.1° | 119.4° |
| C10 | C11 | C12 | 119.4° | 119.3° |
| C11 | C10 | H9 | 120.0° | 120.2° |
| C10 | C11 | H10 | 120.3° | 120.4° |
| C10 | C9 | C8 | 120.7° | 120.3° |
| C9 | C10 | H9 | 119.9° | 120.4° |
| C10 | C9 | H8 | 119.7° | 119.8° |
| C3 | C2 | C18 | 118.7° | 120.0° |
| C2 | C3 | C4 | 122.0° | 120.0° |
| C2 | C3 | H4 | 119.0° | 120.0° |
| C2 | C18 | O3 | 113.4° | 120.0° |
| C2 | C18 | C17 | 120.0° | 120.0° |
| C11 | C12 | C6 | 135.8° | 132.8° |
| C11 | C12 | N3 | 118.4° | 120.2° |
| C12 | C11 | H10 | 120.3° | 120.4° |
| C18 | O3 | C19 | 122.9° | 118.0° |
| O3 | C18 | C17 | 126.6° | 120.0° |
| O3 | C19 | C20 | 117.5° | 120.0° |
| O3 | C19 | C24 | 120.9° | 120.1° |
| O1 | C5 | C6 | 120.8° | 120.0° |
| O1 | C5 | N1 | 122.6° | 120.0° |
| C19 | C20 | C21 | 118.9° | 119.9° |
| C20 | C19 | C24 | 121.5° | 119.9° |
| C19 | C20 | H19 | 120.6° | 120.0° |
| C20 | C21 | C22 | 120.4° | 120.1° |
| C21 | C20 | H19 | 120.5° | 120.0° |
| C20 | C21 | H20 | 119.8° | 119.9° |
| C3 | C4 | N1 | 121.3° | 120.0° |
| C3 | C4 | C13 | 120.6° | 120.0° |
| C4 | C3 | H4 | 119.0° | 120.0° |
| C18 | C17 | C13 | 121.4° | 120.0° |
| C18 | C17 | H18 | 119.3° | 120.0° |
| C9 | C8 | N3 | 118.7° | 120.7° |
| C9 | C8 | H7 | 120.6° | 119.7° |
| C8 | C9 | H8 | 119.7° | 119.9° |
| C19 | C24 | C23 | 118.7° | 120.0° |
| C19 | C24 | H23 | 120.7° | 120.0° |
| C21 | C22 | C23 | 119.7° | 120.1° |
| C22 | C21 | H20 | 119.8° | 120.0° |
| C21 | C22 | H21 | 120.2° | 119.9° |
| C6 | C12 | N3 | 105.8° | 107.0° |
| C12 | C6 | C5 | 124.9° | 126.6° |
| C12 | C6 | C7 | 106.4° | 106.8° |
| C12 | N3 | C8 | 122.7° | 120.1° |
| C12 | N3 | N2 | 111.1° | 108.1° |
| C6 | C5 | N1 | 116.2° | 120.0° |
| C5 | C6 | C7 | 128.7° | 126.6° |
| C5 | N1 | C4 | 126.4° | 120.0° |
| C5 | N1 | H5 | 116.8° | 120.0° |
| N1 | C4 | C13 | 118.0° | 120.0° |
| C4 | N1 | H5 | 116.8° | 120.0° |
| C4 | C13 | C17 | 117.4° | 120.0° |
| C4 | C13 | C14 | 119.8° | 120.0° |
| C17 | C13 | C14 | 122.7° | 120.0° |
| C13 | C17 | H18 | 119.3° | 120.0° |
| C6 | C7 | N2 | 109.7° | 108.5° |
| C6 | C7 | O2 | 129.5° | 125.8° |
| C8 | N3 | N2 | 126.3° | 131.9° |
| N3 | C8 | H7 | 120.6° | 119.6° |
| C24 | C23 | C22 | 120.7° | 120.0° |
| C24 | C23 | H22 | 119.6° | 120.0° |
| C23 | C24 | H23 | 120.7° | 120.0° |
| C23 | C22 | H21 | 120.1° | 119.9° |
| C22 | C23 | H22 | 119.6° | 120.0° |
| N3 | N2 | C7 | 107.1° | 109.6° |
| C13 | C14 | C16 | 111.9° | 109.5° |
| C13 | C14 | C15 | 113.4° | 109.5° |
| C13 | C14 | H11 | 107.0° | 109.5° |
| N2 | C7 | O2 | 120.8° | 125.7° |
| C7 | O2 | H6 | 109.5° | 114.0° |
| C16 | C14 | C15 | 110.5° | 109.5° |
| C16 | C14 | H11 | 106.8° | 109.5° |
| C14 | C16 | H17 | 109.5° | 109.5° |
| C14 | C16 | H15 | 109.5° | 109.5° |
| C14 | C16 | H16 | 109.5° | 109.5° |
| C15 | C14 | H11 | 106.8° | 109.5° |
| C14 | C15 | H13 | 109.5° | 109.4° |
| C14 | C15 | H12 | 109.5° | 109.5° |
| C14 | C15 | H14 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.4° | 109.4° |
| H2 | C1 | H1 | 109.4° | 109.5° |
| H3 | C1 | H1 | 109.5° | 109.5° |
| H13 | C15 | H12 | 109.5° | 109.4° |
| H13 | C15 | H14 | 109.5° | 109.5° |
| H12 | C15 | H14 | 109.4° | 109.5° |
| H17 | C16 | H15 | 109.4° | 109.4° |
| H17 | C16 | H16 | 109.5° | 109.4° |
| H15 | C16 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C18 | 180.0° | 179.9° |
| C1 | C2 | C18 | O3 | 1.2° | 0.1° |
| C1 | C2 | C3 | C4 | 179.3° | 179.8° |
| C1 | C2 | C18 | C17 | 179.9° | 180.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H1 | 120.0° | 120.0° |
| C2 | C1 | H3 | H1 | 120.0° | 120.0° |
| C1 | C2 | C3 | H4 | 0.7° | 0.0° |
| C11 | C10 | C9 | H9 | 180.0° | 179.8° |
| C10 | C11 | C12 | H10 | 180.0° | 179.9° |
| C11 | C10 | C9 | C8 | 0.8° | 0.1° |
| C10 | C11 | C12 | C6 | 179.5° | 179.9° |
| C10 | C11 | C12 | N3 | 0.2° | 0.0° |
| C11 | C10 | C9 | H8 | 179.3° | 180.0° |
| C9 | C10 | C11 | C12 | 0.4° | 0.1° |
| C10 | C9 | C8 | H8 | 180.0° | 179.9° |
| C10 | C9 | C8 | N3 | 0.9° | 0.1° |
| C9 | C10 | C11 | H10 | 179.6° | 180.0° |
| C10 | C9 | C8 | H7 | 179.1° | 180.0° |
| C3 | C2 | C18 | O3 | 178.8° | 180.0° |
| C2 | C3 | C4 | H4 | 180.0° | 179.7° |
| C3 | C2 | C18 | C17 | 0.1° | 0.1° |
| C2 | C3 | C4 | N1 | 178.7° | 180.0° |
| C2 | C3 | C4 | C13 | 0.6° | 0.5° |
| C3 | C2 | C1 | H2 | 90.0° | 90.0° |
| C3 | C2 | C1 | H3 | 150.0° | 150.1° |
| C3 | C2 | C1 | H1 | 30.0° | 30.1° |
| C2 | C18 | O3 | C17 | 178.6° | 179.9° |
| C2 | C18 | O3 | C19 | 151.9° | 174.8° |
| C18 | C2 | C3 | C4 | 0.7° | 0.3° |
| C2 | C18 | C17 | C13 | 1.1° | 0.0° |
| C18 | C2 | C1 | H2 | 90.0° | 89.9° |
| C18 | C2 | C1 | H3 | 30.0° | 30.0° |
| C18 | C2 | C1 | H1 | 150.0° | 150.0° |
| C2 | C18 | C17 | H18 | 178.9° | 180.0° |
| C18 | C2 | C3 | H4 | 179.3° | 179.9° |
| C11 | C12 | C6 | N3 | 179.7° | 179.9° |
| C11 | C12 | C6 | C5 | 3.1° | 0.0° |
| C11 | C12 | C6 | C7 | 179.6° | 179.9° |
| C11 | C12 | N3 | C8 | 0.4° | 0.0° |
| C11 | C12 | N3 | N2 | 179.4° | 179.9° |
| C12 | C11 | C10 | H9 | 179.6° | 179.7° |
| C18 | O3 | C19 | C20 | 144.8° | 75.6° |
| C18 | O3 | C19 | C24 | 39.7° | 104.7° |
| O3 | C18 | C17 | C13 | 179.6° | 180.0° |
| O3 | C18 | C17 | H18 | 0.4° | 0.0° |
| O3 | C19 | C20 | C24 | 175.4° | 179.7° |
| O3 | C19 | C20 | C21 | 179.2° | 179.7° |
| C19 | O3 | C18 | C17 | 29.5° | 5.2° |
| O3 | C19 | C24 | C23 | 178.7° | 179.7° |
| O3 | C19 | C20 | H19 | 0.9° | 0.3° |
| O3 | C19 | C24 | H23 | 1.3° | 0.2° |
| O1 | C5 | C6 | C12 | 3.7° | 90.0° |
| O1 | C5 | C6 | N1 | 173.4° | 179.9° |
| O1 | C5 | N1 | C4 | 7.8° | 4.4° |
| O1 | C5 | C6 | C7 | 179.6° | 89.9° |
| O1 | C5 | N1 | H5 | 172.2° | 175.5° |
| C19 | C20 | C21 | H19 | 180.0° | 179.9° |
| C19 | C20 | C21 | C22 | 2.0° | 0.0° |
| C20 | C19 | C24 | C23 | 3.5° | 0.0° |
| C19 | C20 | C21 | H20 | 178.0° | 179.9° |
| C20 | C19 | C24 | H23 | 176.5° | 180.0° |
| C21 | C20 | C19 | C24 | 3.8° | 0.0° |
| C20 | C21 | C22 | H20 | 180.0° | 179.9° |
| C20 | C21 | C22 | C23 | 0.0° | 0.1° |
| C20 | C21 | C22 | H21 | 180.0° | 180.0° |
| C3 | C4 | N1 | C5 | 40.6° | 34.8° |
| C3 | C4 | N1 | C13 | 178.2° | 179.5° |
| C3 | C4 | C13 | C17 | 0.4° | 0.5° |
| C3 | C4 | C13 | C14 | 177.9° | 179.7° |
| C3 | C4 | N1 | H5 | 139.4° | 145.2° |
| C18 | C17 | C13 | C4 | 1.2° | 0.2° |
| C18 | C17 | C13 | H18 | 180.0° | 180.0° |
| C18 | C17 | C13 | C14 | 178.6° | 180.0° |
| C9 | C8 | N3 | C12 | 0.7° | 0.0° |
| C9 | C8 | N3 | H7 | 180.0° | 180.0° |
| C9 | C8 | N3 | N2 | 179.6° | 179.9° |
| C8 | C9 | C10 | H9 | 179.2° | 179.7° |
| C19 | C24 | C23 | H23 | 180.0° | 180.0° |
| C19 | C24 | C23 | C22 | 1.4° | 0.0° |
| C24 | C19 | C20 | H19 | 176.2° | 179.9° |
| C19 | C24 | C23 | H22 | 178.6° | 180.0° |
| C21 | C22 | C23 | C24 | 0.3° | 0.1° |
| C21 | C22 | C23 | H21 | 180.0° | 179.9° |
| C22 | C21 | C20 | H19 | 178.0° | 179.9° |
| C21 | C22 | C23 | H22 | 179.7° | 180.0° |
| C12 | C6 | C5 | C7 | 176.7° | 180.0° |
| C12 | C6 | C5 | N1 | 169.7° | 90.0° |
| C6 | C12 | N3 | C8 | 179.4° | 179.9° |
| C6 | C12 | N3 | N2 | 0.4° | 0.0° |
| C12 | C6 | C7 | N2 | 0.3° | 0.0° |
| C12 | C6 | C7 | O2 | 179.4° | 180.0° |
| C6 | C12 | C11 | H10 | 0.5° | 0.1° |
| N3 | C12 | C6 | C5 | 177.2° | 180.0° |
| N3 | C12 | C6 | C7 | 0.0° | 0.0° |
| C12 | N3 | C8 | N2 | 178.8° | 179.9° |
| C12 | N3 | N2 | C7 | 0.6° | 0.0° |
| N3 | C12 | C11 | H10 | 179.8° | 180.0° |
| C12 | N3 | C8 | H7 | 179.3° | 180.0° |
| C6 | C5 | N1 | C4 | 165.5° | 175.6° |
| C5 | C6 | C7 | N2 | 177.5° | 180.0° |
| C5 | C6 | C7 | O2 | 2.2° | 0.0° |
| C6 | C5 | N1 | H5 | 14.6° | 4.5° |
| C5 | N1 | C4 | H5 | 180.0° | 179.9° |
| C5 | N1 | C4 | C13 | 137.5° | 144.8° |
| N1 | C5 | C6 | C7 | 7.0° | 90.0° |
| N1 | C4 | C13 | C17 | 177.8° | 180.0° |
| N1 | C4 | C13 | C14 | 0.3° | 0.2° |
| N1 | C4 | C3 | H4 | 1.3° | 0.2° |
| C4 | C13 | C17 | C14 | 177.4° | 179.8° |
| C4 | C13 | C14 | C16 | 147.2° | 125.2° |
| C4 | C13 | C14 | C15 | 86.9° | 114.8° |
| C4 | C13 | C14 | H11 | 30.5° | 5.2° |
| C4 | C13 | C17 | H18 | 178.8° | 179.8° |
| C13 | C4 | C3 | H4 | 179.4° | 179.7° |
| C13 | C4 | N1 | H5 | 42.4° | 35.3° |
| C17 | C13 | C14 | C16 | 30.2° | 55.0° |
| C17 | C13 | C14 | C15 | 95.7° | 65.0° |
| C17 | C13 | C14 | H11 | 146.8° | 175.0° |
| C6 | C7 | N2 | N3 | 0.5° | 0.0° |
| C6 | C7 | N2 | O2 | 179.7° | 180.0° |
| C6 | C7 | O2 | H6 | 179.6° | 90.0° |
| C8 | N3 | N2 | C7 | 179.5° | 179.9° |
| N3 | C8 | C9 | H8 | 179.1° | 180.0° |
| C24 | C23 | C22 | H22 | 180.0° | 179.9° |
| C24 | C23 | C22 | H21 | 179.7° | 180.0° |
| C23 | C22 | C21 | H20 | 180.0° | 180.0° |
| C22 | C23 | C24 | H23 | 178.6° | 180.0° |
| N3 | N2 | C7 | O2 | 179.2° | 180.0° |
| N2 | N3 | C8 | H7 | 0.4° | 0.1° |
| C13 | C14 | C16 | C15 | 127.5° | 120.0° |
| C13 | C14 | C16 | H11 | 116.7° | 120.0° |
| C13 | C14 | C15 | H11 | 117.6° | 120.0° |
| C13 | C14 | C15 | H13 | 180.0° | 60.0° |
| C13 | C14 | C15 | H12 | 60.0° | 179.9° |
| C13 | C14 | C15 | H14 | 60.0° | 60.0° |
| C13 | C14 | C16 | H17 | 180.0° | 60.0° |
| C13 | C14 | C16 | H15 | 60.0° | 180.0° |
| C13 | C14 | C16 | H16 | 60.0° | 60.0° |
| C14 | C13 | C17 | H18 | 1.4° | 0.0° |
| N2 | C7 | O2 | H6 | 0.0° | 90.0° |
| C16 | C14 | C15 | H11 | 115.8° | 120.0° |
| C16 | C14 | C15 | H13 | 53.4° | 60.0° |
| C16 | C14 | C15 | H12 | 173.4° | 59.9° |
| C16 | C14 | C15 | H14 | 66.6° | 180.0° |
| C14 | C16 | H17 | H15 | 120.0° | 120.0° |
| C14 | C16 | H17 | H16 | 120.0° | 120.0° |
| C14 | C16 | H15 | H16 | 120.0° | 120.1° |
| C14 | C15 | H13 | H12 | 120.0° | 119.9° |
| C14 | C15 | H13 | H14 | 120.0° | 120.0° |
| C14 | C15 | H12 | H14 | 120.0° | 120.0° |
| C15 | C14 | C16 | H17 | 52.5° | 180.0° |
| C15 | C14 | C16 | H15 | 67.5° | 60.0° |
| C15 | C14 | C16 | H16 | 172.5° | 60.0° |
| H2 | C1 | H3 | H1 | 120.0° | 120.0° |
| H9 | C10 | C11 | H10 | 0.4° | 0.2° |
| H9 | C10 | C9 | H8 | 0.7° | 0.2° |
| H11 | C14 | C15 | H13 | 62.4° | 180.0° |
| H11 | C14 | C15 | H12 | 57.6° | 60.1° |
| H11 | C14 | C15 | H14 | 177.6° | 60.0° |
| H11 | C14 | C16 | H17 | 63.3° | 60.0° |
| H11 | C14 | C16 | H15 | 176.8° | 60.0° |
| H11 | C14 | C16 | H16 | 56.7° | 180.0° |
| H13 | C15 | H12 | H14 | 120.0° | 120.0° |
| H17 | C16 | H15 | H16 | 120.0° | 119.9° |
| H19 | C20 | C21 | H20 | 2.0° | 0.0° |
| H20 | C21 | C22 | H21 | 0.0° | 0.1° |
| H21 | C22 | C23 | H22 | 0.3° | 0.0° |
| H22 | C23 | C24 | H23 | 1.4° | 0.1° |
| H7 | C8 | C9 | H8 | 0.9° | 0.1° |
