Q62
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C12 | doub | 1.38Å | 1.36Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.40Å | 1.40Å | Aromatic |
| O2 | C10 | doub | 1.22Å | 1.22Å | |
| C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.48Å | 1.49Å | |
| C11 | C16 | doub | 1.40Å | 1.40Å | Aromatic |
| C10 | N2 | sing | 1.35Å | 1.33Å | |
| C9 | N2 | sing | 1.46Å | 1.45Å | |
| C9 | C8 | sing | 1.53Å | 1.52Å | |
| C15 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| C15 | O3 | sing | 1.36Å | 1.37Å | |
| C16 | O4 | sing | 1.36Å | 1.35Å | |
| C6 | C7 | sing | 1.53Å | 1.53Å | |
| C6 | C5 | sing | 1.53Å | 1.53Å | |
| C8 | C7 | sing | 1.53Å | 1.51Å | |
| C5 | N3 | sing | 1.47Å | 1.45Å | |
| C5 | C4 | sing | 1.51Å | 1.53Å | |
| N3 | C17 | sing | 1.35Å | 1.34Å | |
| O7 | C23 | sing | 1.36Å | 1.35Å | |
| O6 | C22 | sing | 1.36Å | 1.36Å | |
| C23 | C22 | doub | 1.39Å | 1.39Å | Aromatic |
| C23 | C18 | sing | 1.40Å | 1.40Å | Aromatic |
| C17 | C18 | sing | 1.48Å | 1.49Å | |
| C17 | O5 | doub | 1.22Å | 1.23Å | |
| C22 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C19 | doub | 1.40Å | 1.40Å | Aromatic |
| C21 | C20 | doub | 1.39Å | 1.40Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.37Å | Aromatic |
| C4 | O1 | doub | 1.21Å | 1.22Å | |
| C4 | N1 | sing | 1.35Å | 1.33Å | |
| N1 | C3 | sing | 1.47Å | 1.46Å | |
| C1 | C2 | trip | 1.17Å | 1.18Å | |
| C3 | C2 | sing | 1.47Å | 1.47Å | |
| C14 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H12 | sing | 1.08Å | 1.08Å | |
| N1 | H13 | sing | 0.97Å | 1.00Å | |
| N2 | H14 | sing | 0.97Å | 1.00Å | |
| C3 | H15 | sing | 1.09Å | 1.10Å | |
| C3 | H16 | sing | 1.09Å | 1.10Å | |
| N3 | H17 | sing | 0.97Å | 1.00Å | |
| C1 | H18 | sing | 1.05Å | 1.06Å | |
| O3 | H19 | sing | 0.97Å | 0.95Å | |
| O4 | H20 | sing | 0.97Å | 0.95Å | |
| C19 | H21 | sing | 1.08Å | 1.08Å | |
| C20 | H22 | sing | 1.08Å | 1.08Å | |
| C21 | H23 | sing | 1.08Å | 1.08Å | |
| O6 | H24 | sing | 0.97Å | 0.95Å | |
| O7 | H25 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C13 | C14 | 120.2° | 120.4° |
| C13 | C12 | C11 | 121.6° | 120.0° |
| C13 | C12 | H11 | 119.2° | 120.1° |
| C12 | C13 | H12 | 119.9° | 119.8° |
| C13 | C14 | C15 | 119.8° | 120.4° |
| C13 | C14 | H1 | 120.1° | 119.9° |
| C14 | C13 | H12 | 119.9° | 119.8° |
| C12 | C11 | C10 | 120.3° | 120.2° |
| C12 | C11 | C16 | 118.0° | 119.7° |
| C11 | C12 | H11 | 119.2° | 120.0° |
| O2 | C10 | C11 | 119.7° | 120.0° |
| O2 | C10 | N2 | 120.6° | 120.0° |
| C14 | C15 | C16 | 119.8° | 119.9° |
| C14 | C15 | O3 | 120.8° | 120.0° |
| C15 | C14 | H1 | 120.1° | 119.8° |
| C10 | C11 | C16 | 121.7° | 120.2° |
| C11 | C10 | N2 | 119.6° | 120.0° |
| C11 | C16 | C15 | 120.5° | 119.7° |
| C11 | C16 | O4 | 122.4° | 120.2° |
| C10 | N2 | C9 | 120.4° | 120.0° |
| C10 | N2 | H14 | 119.8° | 120.0° |
| N2 | C9 | C8 | 113.2° | 109.5° |
| N2 | C9 | H9 | 108.5° | 109.5° |
| N2 | C9 | H10 | 108.5° | 109.5° |
| C9 | N2 | H14 | 119.8° | 120.0° |
| C9 | C8 | C7 | 115.0° | 109.5° |
| C9 | C8 | H7 | 108.1° | 109.5° |
| C9 | C8 | H8 | 108.1° | 109.5° |
| C8 | C9 | H9 | 108.5° | 109.5° |
| C8 | C9 | H10 | 108.5° | 109.4° |
| C16 | C15 | O3 | 119.4° | 120.0° |
| C15 | C16 | O4 | 117.1° | 120.2° |
| C15 | O3 | H19 | 109.5° | 114.0° |
| C16 | O4 | H20 | 109.5° | 114.0° |
| C7 | C6 | C5 | 113.5° | 109.5° |
| C6 | C7 | C8 | 114.2° | 109.5° |
| C7 | C6 | H3 | 108.5° | 109.5° |
| C7 | C6 | H4 | 108.5° | 109.5° |
| C6 | C7 | H5 | 108.3° | 109.4° |
| C6 | C7 | H6 | 108.3° | 109.4° |
| C6 | C5 | N3 | 111.5° | 109.5° |
| C6 | C5 | C4 | 112.1° | 109.4° |
| C6 | C5 | H2 | 108.1° | 109.5° |
| C5 | C6 | H3 | 108.5° | 109.5° |
| C5 | C6 | H4 | 108.5° | 109.5° |
| C8 | C7 | H5 | 108.2° | 109.4° |
| C8 | C7 | H6 | 108.3° | 109.5° |
| C7 | C8 | H7 | 108.1° | 109.5° |
| C7 | C8 | H8 | 108.1° | 109.5° |
| N3 | C5 | C4 | 107.7° | 109.5° |
| C5 | N3 | C17 | 121.6° | 120.0° |
| N3 | C5 | H2 | 109.2° | 109.5° |
| C5 | N3 | H17 | 119.2° | 120.0° |
| C5 | C4 | O1 | 119.9° | 120.0° |
| C5 | C4 | N1 | 117.1° | 120.0° |
| C4 | C5 | H2 | 108.2° | 109.5° |
| N3 | C17 | C18 | 116.9° | 120.0° |
| N3 | C17 | O5 | 122.1° | 120.0° |
| C17 | N3 | H17 | 119.2° | 120.0° |
| O7 | C23 | C22 | 116.8° | 120.2° |
| O7 | C23 | C18 | 122.5° | 120.1° |
| C23 | O7 | H25 | 109.5° | 114.0° |
| O6 | C22 | C23 | 119.1° | 120.0° |
| O6 | C22 | C21 | 121.3° | 120.0° |
| C22 | O6 | H24 | 109.5° | 114.0° |
| C22 | C23 | C18 | 120.6° | 119.7° |
| C23 | C22 | C21 | 119.7° | 120.0° |
| C23 | C18 | C17 | 119.1° | 120.2° |
| C23 | C18 | C19 | 118.4° | 119.6° |
| C18 | C17 | O5 | 120.9° | 120.0° |
| C17 | C18 | C19 | 122.5° | 120.2° |
| C22 | C21 | C20 | 120.2° | 120.3° |
| C22 | C21 | H23 | 119.9° | 119.8° |
| C18 | C19 | C20 | 121.1° | 120.0° |
| C18 | C19 | H21 | 119.5° | 120.0° |
| C21 | C20 | C19 | 120.0° | 120.3° |
| C21 | C20 | H22 | 120.0° | 119.9° |
| C20 | C21 | H23 | 119.9° | 119.8° |
| C20 | C19 | H21 | 119.4° | 120.0° |
| C19 | C20 | H22 | 120.0° | 119.8° |
| O1 | C4 | N1 | 122.9° | 120.0° |
| C4 | N1 | C3 | 123.4° | 120.0° |
| C4 | N1 | H13 | 118.3° | 120.0° |
| N1 | C3 | C2 | 112.4° | 109.5° |
| C3 | N1 | H13 | 118.3° | 120.0° |
| N1 | C3 | H15 | 108.7° | 109.4° |
| N1 | C3 | H16 | 108.8° | 109.5° |
| C1 | C2 | C3 | 177.3° | 180.0° |
| C2 | C1 | H18 | 180.0° | 179.9° |
| C2 | C3 | H15 | 108.7° | 109.5° |
| C2 | C3 | H16 | 108.7° | 109.5° |
| H3 | C6 | H4 | 109.5° | 109.4° |
| H5 | C7 | H6 | 109.5° | 109.5° |
| H7 | C8 | H8 | 109.4° | 109.4° |
| H9 | C9 | H10 | 109.4° | 109.5° |
| H15 | C3 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C13 | C14 | H12 | 180.0° | 179.8° |
| C13 | C12 | C11 | H11 | 180.0° | 179.8° |
| C12 | C13 | C14 | C15 | 1.6° | 0.2° |
| C13 | C12 | C11 | C10 | 178.1° | 179.7° |
| C13 | C12 | C11 | C16 | 0.1° | 0.7° |
| C12 | C13 | C14 | H1 | 178.4° | 179.7° |
| C14 | C13 | C12 | C11 | 1.0° | 0.4° |
| C13 | C14 | C15 | H1 | 180.0° | 179.6° |
| C13 | C14 | C15 | C16 | 0.9° | 0.4° |
| C13 | C14 | C15 | O3 | 176.7° | 179.6° |
| C14 | C13 | C12 | H11 | 179.0° | 179.8° |
| C12 | C11 | C10 | O2 | 0.6° | 179.5° |
| C12 | C11 | C10 | C16 | 178.2° | 179.5° |
| C12 | C11 | C10 | N2 | 176.7° | 0.5° |
| C12 | C11 | C16 | C15 | 0.8° | 0.5° |
| C12 | C11 | C16 | O4 | 177.6° | 180.0° |
| C11 | C12 | C13 | H12 | 179.0° | 179.4° |
| O2 | C10 | C11 | N2 | 176.1° | 179.9° |
| O2 | C10 | C11 | C16 | 178.8° | 0.1° |
| O2 | C10 | N2 | C9 | 17.1° | 0.1° |
| O2 | C10 | N2 | H14 | 162.9° | 180.0° |
| C14 | C15 | C16 | C11 | 0.3° | 0.1° |
| C14 | C15 | C16 | O3 | 177.7° | 180.0° |
| C14 | C15 | C16 | O4 | 178.2° | 179.4° |
| C15 | C14 | C13 | H12 | 178.4° | 180.0° |
| C14 | C15 | O3 | H19 | 180.0° | 90.0° |
| C11 | C10 | N2 | C9 | 158.9° | 180.0° |
| C10 | C11 | C16 | C15 | 177.4° | 180.0° |
| C10 | C11 | C16 | O4 | 4.2° | 0.5° |
| C10 | C11 | C12 | H11 | 1.9° | 0.1° |
| C11 | C10 | N2 | H14 | 21.1° | 0.0° |
| C16 | C11 | C10 | N2 | 5.1° | 180.0° |
| C11 | C16 | C15 | O4 | 178.5° | 179.5° |
| C11 | C16 | C15 | O3 | 177.9° | 180.0° |
| C16 | C11 | C12 | H11 | 179.9° | 179.4° |
| C11 | C16 | O4 | H20 | 180.0° | 90.0° |
| C10 | N2 | C9 | H14 | 180.0° | 179.9° |
| C10 | N2 | C9 | C8 | 148.1° | 180.0° |
| C10 | N2 | C9 | H9 | 27.5° | 59.9° |
| C10 | N2 | C9 | H10 | 91.4° | 60.1° |
| N2 | C9 | C8 | H9 | 120.6° | 120.0° |
| N2 | C9 | C8 | H10 | 120.6° | 120.0° |
| N2 | C9 | C8 | C7 | 37.2° | 179.9° |
| N2 | C9 | C8 | H7 | 158.0° | 60.0° |
| N2 | C9 | C8 | H8 | 83.6° | 60.0° |
| N2 | C9 | H9 | H10 | 118.3° | 120.0° |
| C9 | C8 | C7 | C6 | 122.9° | 180.0° |
| C9 | C8 | C7 | H7 | 120.8° | 120.0° |
| C9 | C8 | C7 | H8 | 120.8° | 120.0° |
| C9 | C8 | C7 | H5 | 2.2° | 60.1° |
| C9 | C8 | C7 | H6 | 116.4° | 60.0° |
| C9 | C8 | H7 | H8 | 117.5° | 120.0° |
| C8 | C9 | H9 | H10 | 118.3° | 120.0° |
| C8 | C9 | N2 | H14 | 31.9° | 0.0° |
| C16 | C15 | C14 | H1 | 179.1° | 180.0° |
| C16 | C15 | O3 | H19 | 2.4° | 90.0° |
| C15 | C16 | O4 | H20 | 1.6° | 90.5° |
| O3 | C15 | C16 | O4 | 0.5° | 0.6° |
| O3 | C15 | C14 | H1 | 3.3° | 0.0° |
| C7 | C6 | C5 | H3 | 120.6° | 120.0° |
| C7 | C6 | C5 | H4 | 120.6° | 120.0° |
| C6 | C7 | C8 | H5 | 120.7° | 119.9° |
| C6 | C7 | C8 | H6 | 120.7° | 120.0° |
| C7 | C6 | C5 | N3 | 47.9° | 65.0° |
| C7 | C6 | C5 | C4 | 72.9° | 175.0° |
| C7 | C6 | C5 | H2 | 167.9° | 55.1° |
| C7 | C6 | H3 | H4 | 118.2° | 120.0° |
| C6 | C7 | H5 | H6 | 117.8° | 120.0° |
| C6 | C7 | C8 | H7 | 2.1° | 60.0° |
| C6 | C7 | C8 | H8 | 116.3° | 59.9° |
| C5 | C6 | C7 | C8 | 143.0° | 180.0° |
| C6 | C5 | N3 | C4 | 123.3° | 120.0° |
| C6 | C5 | N3 | H2 | 119.4° | 120.0° |
| C6 | C5 | C4 | H2 | 119.2° | 120.0° |
| C6 | C5 | N3 | C17 | 163.0° | 155.0° |
| C6 | C5 | C4 | O1 | 54.6° | 120.1° |
| C6 | C5 | C4 | N1 | 124.3° | 59.7° |
| C5 | C6 | H3 | H4 | 118.2° | 120.0° |
| C5 | C6 | C7 | H5 | 96.4° | 60.1° |
| C5 | C6 | C7 | H6 | 22.2° | 60.0° |
| C6 | C5 | N3 | H17 | 17.0° | 25.0° |
| C8 | C7 | C6 | H3 | 96.5° | 60.0° |
| C8 | C7 | C6 | H4 | 22.4° | 59.9° |
| C8 | C7 | H5 | H6 | 117.8° | 120.1° |
| C7 | C8 | H7 | H8 | 117.5° | 120.0° |
| C7 | C8 | C9 | H9 | 83.3° | 60.0° |
| C7 | C8 | C9 | H10 | 157.8° | 60.0° |
| N3 | C5 | C4 | H2 | 117.9° | 120.0° |
| C5 | N3 | C17 | H17 | 180.0° | 180.0° |
| C5 | N3 | C17 | C18 | 177.9° | 180.0° |
| C5 | N3 | C17 | O5 | 6.2° | 0.0° |
| N3 | C5 | C4 | O1 | 177.5° | 0.1° |
| N3 | C5 | C4 | N1 | 1.3° | 179.7° |
| N3 | C5 | C6 | H3 | 72.7° | 55.0° |
| N3 | C5 | C6 | H4 | 168.4° | 175.0° |
| C4 | C5 | N3 | C17 | 73.7° | 85.0° |
| C5 | C4 | O1 | N1 | 178.8° | 179.8° |
| C5 | C4 | N1 | C3 | 129.9° | 179.8° |
| C4 | C5 | C6 | H3 | 166.5° | 65.0° |
| C4 | C5 | C6 | H4 | 47.7° | 55.0° |
| C5 | C4 | N1 | H13 | 50.1° | 0.3° |
| C4 | C5 | N3 | H17 | 106.3° | 95.0° |
| N3 | C17 | C18 | C23 | 6.6° | 179.7° |
| N3 | C17 | C18 | O5 | 175.9° | 180.0° |
| N3 | C17 | C18 | C19 | 171.2° | 0.0° |
| C17 | N3 | C5 | H2 | 43.6° | 35.0° |
| O7 | C23 | C22 | O6 | 2.0° | 0.2° |
| O7 | C23 | C22 | C18 | 176.3° | 179.6° |
| O7 | C23 | C18 | C17 | 4.4° | 0.2° |
| O7 | C23 | C22 | C21 | 177.6° | 179.9° |
| O7 | C23 | C18 | C19 | 177.8° | 179.9° |
| O6 | C22 | C23 | C21 | 179.6° | 179.7° |
| O6 | C22 | C23 | C18 | 178.2° | 179.8° |
| O6 | C22 | C21 | C20 | 179.0° | 180.0° |
| O6 | C22 | C21 | H23 | 1.0° | 0.1° |
| C22 | C23 | C18 | C17 | 179.6° | 179.8° |
| C22 | C23 | C18 | C19 | 1.8° | 0.5° |
| C23 | C22 | C21 | C20 | 0.6° | 0.3° |
| C23 | C22 | C21 | H23 | 179.4° | 179.8° |
| C23 | C22 | O6 | H24 | 180.0° | 89.8° |
| C22 | C23 | O7 | H25 | 180.0° | 89.9° |
| C23 | C18 | C17 | C19 | 177.8° | 179.7° |
| C23 | C18 | C17 | O5 | 177.5° | 0.3° |
| C18 | C23 | C22 | C21 | 1.4° | 0.5° |
| C23 | C18 | C19 | C20 | 1.4° | 0.2° |
| C23 | C18 | C19 | H21 | 178.6° | 179.7° |
| C18 | C23 | O7 | H25 | 3.8° | 90.5° |
| C17 | C18 | C19 | C20 | 179.2° | 179.9° |
| C18 | C17 | N3 | H17 | 2.1° | 0.0° |
| C17 | C18 | C19 | H21 | 0.8° | 0.0° |
| O5 | C17 | C18 | C19 | 4.8° | 180.0° |
| O5 | C17 | N3 | H17 | 173.8° | 180.0° |
| C22 | C21 | C20 | H23 | 180.0° | 179.9° |
| C22 | C21 | C20 | C19 | 0.3° | 0.0° |
| C22 | C21 | C20 | H22 | 179.8° | 179.9° |
| C21 | C22 | O6 | H24 | 0.4° | 90.0° |
| C18 | C19 | C20 | C21 | 0.7° | 0.0° |
| C18 | C19 | C20 | H21 | 180.0° | 180.0° |
| C18 | C19 | C20 | H22 | 179.3° | 180.0° |
| C21 | C20 | C19 | H22 | 180.0° | 179.9° |
| C21 | C20 | C19 | H21 | 179.3° | 180.0° |
| C19 | C20 | C21 | H23 | 179.8° | 179.9° |
| O1 | C4 | N1 | C3 | 49.0° | 0.0° |
| O1 | C4 | C5 | H2 | 64.6° | 120.0° |
| O1 | C4 | N1 | H13 | 131.0° | 179.9° |
| C4 | N1 | C3 | H13 | 180.0° | 179.9° |
| C4 | N1 | C3 | C2 | 17.5° | 180.0° |
| N1 | C4 | C5 | H2 | 116.6° | 60.3° |
| C4 | N1 | C3 | H15 | 102.9° | 60.0° |
| C4 | N1 | C3 | H16 | 137.9° | 60.0° |
| N1 | C3 | C2 | C1 | 33.5° | 87.7° |
| N1 | C3 | C2 | H15 | 120.4° | 120.0° |
| N1 | C3 | C2 | H16 | 120.5° | 120.0° |
| N1 | C3 | H15 | H16 | 118.7° | 120.0° |
| C1 | C2 | C3 | H15 | 87.0° | 152.3° |
| C1 | C2 | C3 | H16 | 153.9° | 32.3° |
| C2 | C3 | N1 | H13 | 162.5° | 0.1° |
| C2 | C3 | H15 | H16 | 118.7° | 120.0° |
| C3 | C2 | C1 | H18 | 4.6° | 126.9° |
| H1 | C14 | C13 | H12 | 1.5° | 0.4° |
| H2 | C5 | C6 | H3 | 47.3° | 175.0° |
| H2 | C5 | C6 | H4 | 71.5° | 65.0° |
| H2 | C5 | N3 | H17 | 136.4° | 145.0° |
| H3 | C6 | C7 | H5 | 24.2° | 180.0° |
| H3 | C6 | C7 | H6 | 142.8° | 60.0° |
| H4 | C6 | C7 | H5 | 143.1° | 60.0° |
| H4 | C6 | C7 | H6 | 98.3° | 179.9° |
| H5 | C7 | C8 | H7 | 118.6° | 179.9° |
| H5 | C7 | C8 | H8 | 123.0° | 60.0° |
| H6 | C7 | C8 | H7 | 122.8° | 60.0° |
| H6 | C7 | C8 | H8 | 4.4° | 179.9° |
| H7 | C8 | C9 | H9 | 37.5° | 180.0° |
| H7 | C8 | C9 | H10 | 81.4° | 60.0° |
| H8 | C8 | C9 | H9 | 155.8° | 60.0° |
| H8 | C8 | C9 | H10 | 37.0° | 180.0° |
| H9 | C9 | N2 | H14 | 152.5° | 120.0° |
| H10 | C9 | N2 | H14 | 88.6° | 120.0° |
| H11 | C12 | C13 | H12 | 1.0° | 0.4° |
| H13 | N1 | C3 | H15 | 77.1° | 120.1° |
| H13 | N1 | C3 | H16 | 42.1° | 120.0° |
| H21 | C19 | C20 | H22 | 0.7° | 0.1° |
| H22 | C20 | C21 | H23 | 0.2° | 0.0° |
