Q99
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C5 | doub | 1.22Å | 1.23Å | |
| C11 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.37Å | 1.39Å | Aromatic |
| C10 | C9 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C14 | doub | 1.40Å | 1.40Å | Aromatic |
| C9 | C14 | sing | 1.41Å | 1.41Å | Aromatic |
| C9 | N1 | sing | 1.38Å | 1.39Å | |
| C14 | C6 | sing | 1.47Å | 1.46Å | |
| C5 | C6 | sing | 1.48Å | 1.47Å | |
| C5 | N | sing | 1.35Å | 1.33Å | |
| C6 | C7 | doub | 1.37Å | 1.36Å | |
| N1 | C8 | sing | 1.34Å | 1.37Å | |
| C7 | C8 | sing | 1.46Å | 1.42Å | |
| C8 | O2 | doub | 1.22Å | 1.24Å | |
| N | C4 | sing | 1.47Å | 1.46Å | |
| C4 | C3 | sing | 1.53Å | 1.49Å | |
| C3 | O | sing | 1.43Å | 1.43Å | |
| O | C2 | sing | 1.36Å | 1.37Å | |
| C2 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | C | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C | CL | sing | 1.74Å | 1.74Å | |
| C | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | O3 | sing | 1.36Å | 1.38Å | |
| O3 | C17 | sing | 1.43Å | 1.44Å | |
| C18 | C17 | sing | 1.53Å | 1.53Å | |
| C18 | C19 | sing | 1.51Å | 1.52Å | |
| C17 | N2 | sing | 1.46Å | 1.48Å | |
| C19 | N2 | sing | 1.35Å | 1.35Å | |
| C19 | O4 | doub | 1.21Å | 1.23Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| C20 | H9 | sing | 1.08Å | 1.08Å | |
| C18 | H10 | sing | 1.09Å | 1.10Å | |
| C18 | H11 | sing | 1.09Å | 1.10Å | |
| N2 | H12 | sing | 0.97Å | 1.00Å | |
| C1 | H13 | sing | 1.08Å | 1.08Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C3 | H15 | sing | 1.09Å | 1.10Å | |
| N | H16 | sing | 0.97Å | 1.00Å | |
| C12 | H17 | sing | 1.08Å | 1.08Å | |
| C11 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C5 | C6 | 121.4° | 120.0° |
| O1 | C5 | N | 122.6° | 120.0° |
| C12 | C11 | C10 | 120.4° | 120.6° |
| C11 | C12 | C13 | 120.5° | 120.6° |
| C11 | C12 | H17 | 119.7° | 119.7° |
| C12 | C11 | H18 | 119.8° | 119.7° |
| C11 | C10 | C9 | 119.7° | 119.8° |
| C11 | C10 | H5 | 120.2° | 120.1° |
| C10 | C11 | H18 | 119.8° | 119.7° |
| C12 | C13 | C14 | 119.9° | 119.8° |
| C12 | C13 | H6 | 120.0° | 120.1° |
| C13 | C12 | H17 | 119.7° | 119.7° |
| C10 | C9 | C14 | 120.0° | 119.4° |
| C10 | C9 | N1 | 120.7° | 120.4° |
| C9 | C10 | H5 | 120.2° | 120.1° |
| C13 | C14 | C9 | 119.4° | 119.8° |
| C13 | C14 | C6 | 123.3° | 120.7° |
| C14 | C13 | H6 | 120.1° | 120.1° |
| C14 | C9 | N1 | 119.2° | 120.3° |
| C9 | C14 | C6 | 117.4° | 119.5° |
| C9 | N1 | C8 | 124.5° | 121.3° |
| C9 | N1 | H1 | 117.7° | 119.4° |
| C14 | C6 | C5 | 121.1° | 120.8° |
| C14 | C6 | C7 | 120.0° | 118.5° |
| C6 | C5 | N | 116.0° | 120.0° |
| C5 | C6 | C7 | 118.8° | 120.7° |
| C5 | N | C4 | 121.8° | 120.0° |
| C5 | N | H16 | 119.1° | 120.0° |
| C6 | C7 | C8 | 122.9° | 119.4° |
| C6 | C7 | H4 | 118.6° | 120.3° |
| N1 | C8 | C7 | 115.9° | 121.0° |
| N1 | C8 | O2 | 120.3° | 119.5° |
| C8 | N1 | H1 | 117.8° | 119.4° |
| C7 | C8 | O2 | 123.7° | 119.5° |
| C8 | C7 | H4 | 118.5° | 120.3° |
| N | C4 | C3 | 110.4° | 109.4° |
| N | C4 | H2 | 109.2° | 109.5° |
| N | C4 | H3 | 109.3° | 109.4° |
| C4 | N | H16 | 119.1° | 120.1° |
| C4 | C3 | O | 106.6° | 109.5° |
| C3 | C4 | H2 | 109.3° | 109.5° |
| C3 | C4 | H3 | 109.2° | 109.5° |
| C4 | C3 | H14 | 110.2° | 109.4° |
| C4 | C3 | H15 | 110.2° | 109.5° |
| C3 | O | C2 | 118.7° | 117.0° |
| O | C3 | H14 | 110.2° | 109.5° |
| O | C3 | H15 | 110.2° | 109.5° |
| O | C2 | C1 | 123.9° | 120.0° |
| O | C2 | C15 | 114.8° | 120.0° |
| C1 | C2 | C15 | 121.3° | 120.0° |
| C2 | C1 | C | 118.3° | 120.1° |
| C2 | C1 | H13 | 120.9° | 120.0° |
| C2 | C15 | C16 | 118.8° | 119.9° |
| C2 | C15 | H7 | 120.6° | 120.0° |
| C1 | C | CL | 118.8° | 120.0° |
| C1 | C | C20 | 122.2° | 120.1° |
| C | C1 | H13 | 120.8° | 120.0° |
| C15 | C16 | C20 | 121.3° | 120.0° |
| C15 | C16 | O3 | 117.5° | 120.0° |
| C16 | C15 | H7 | 120.6° | 120.1° |
| CL | C | C20 | 119.0° | 119.9° |
| C | C20 | C16 | 118.2° | 120.0° |
| C | C20 | H9 | 120.9° | 120.0° |
| C20 | C16 | O3 | 121.2° | 120.1° |
| C16 | C20 | H9 | 120.9° | 120.0° |
| C16 | O3 | C17 | 115.4° | 117.0° |
| O3 | C17 | C18 | 106.6° | 113.0° |
| O3 | C17 | N2 | 112.7° | 113.1° |
| O3 | C17 | H8 | 116.4° | 112.4° |
| C17 | C18 | C19 | 84.8° | 82.4° |
| C18 | C17 | N2 | 87.0° | 90.6° |
| C18 | C17 | H8 | 114.6° | 113.0° |
| C17 | C18 | H10 | 115.2° | 114.4° |
| C17 | C18 | H11 | 115.3° | 114.4° |
| C18 | C19 | N2 | 92.6° | 96.3° |
| C18 | C19 | O4 | 135.6° | 131.8° |
| C19 | C18 | H10 | 115.2° | 114.4° |
| C19 | C18 | H11 | 115.2° | 114.4° |
| C17 | N2 | C19 | 93.5° | 90.7° |
| N2 | C17 | H8 | 115.6° | 113.1° |
| C17 | N2 | H12 | 133.2° | 134.6° |
| N2 | C19 | O4 | 131.8° | 131.9° |
| C19 | N2 | H12 | 133.3° | 134.7° |
| H2 | C4 | H3 | 109.4° | 109.5° |
| H10 | C18 | H11 | 109.5° | 113.4° |
| H14 | C3 | H15 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C5 | C6 | C14 | 72.5° | 5.7° |
| O1 | C5 | C6 | N | 179.4° | 179.9° |
| O1 | C5 | C6 | C7 | 105.7° | 173.8° |
| O1 | C5 | N | C4 | 2.3° | 5.2° |
| O1 | C5 | N | H16 | 177.7° | 174.9° |
| C12 | C11 | C10 | H18 | 180.0° | 179.6° |
| C11 | C12 | C13 | H17 | 180.0° | 179.4° |
| C12 | C11 | C10 | C9 | 0.6° | 0.0° |
| C11 | C12 | C13 | C14 | 1.1° | 0.6° |
| C12 | C11 | C10 | H5 | 179.4° | 180.0° |
| C11 | C12 | C13 | H6 | 178.9° | 179.2° |
| C10 | C11 | C12 | C13 | 0.7° | 0.3° |
| C11 | C10 | C9 | H5 | 180.0° | 179.9° |
| C11 | C10 | C9 | C14 | 1.4° | 0.1° |
| C11 | C10 | C9 | N1 | 177.3° | 180.0° |
| C10 | C11 | C12 | H17 | 179.3° | 179.8° |
| C12 | C13 | C14 | H6 | 180.0° | 179.8° |
| C12 | C13 | C14 | C9 | 0.3° | 0.6° |
| C12 | C13 | C14 | C6 | 178.9° | 179.7° |
| C13 | C12 | C11 | H18 | 179.3° | 179.9° |
| C10 | C9 | C14 | C13 | 1.0° | 0.3° |
| C10 | C9 | C14 | N1 | 178.7° | 180.0° |
| C10 | C9 | C14 | C6 | 179.8° | 179.5° |
| C10 | C9 | N1 | C8 | 177.1° | 179.9° |
| C10 | C9 | N1 | H1 | 2.9° | 0.2° |
| C9 | C10 | C11 | H18 | 179.4° | 179.7° |
| C13 | C14 | C9 | C6 | 179.2° | 179.2° |
| C13 | C14 | C9 | N1 | 177.7° | 179.7° |
| C13 | C14 | C6 | C5 | 5.7° | 0.5° |
| C13 | C14 | C6 | C7 | 176.2° | 180.0° |
| C14 | C13 | C12 | H17 | 178.9° | 180.0° |
| C9 | C14 | C6 | C5 | 175.1° | 179.7° |
| C9 | C14 | C6 | C7 | 3.0° | 0.8° |
| C14 | C9 | N1 | C8 | 1.6° | 0.0° |
| C14 | C9 | N1 | H1 | 178.4° | 179.7° |
| C14 | C9 | C10 | H5 | 178.6° | 180.0° |
| C9 | C14 | C13 | H6 | 179.7° | 179.2° |
| N1 | C9 | C14 | C6 | 1.5° | 0.6° |
| C9 | N1 | C8 | H1 | 180.0° | 179.7° |
| C9 | N1 | C8 | C7 | 3.1° | 0.3° |
| C9 | N1 | C8 | O2 | 173.4° | 179.8° |
| N1 | C9 | C10 | H5 | 2.7° | 0.1° |
| C14 | C6 | C5 | C7 | 178.2° | 179.5° |
| C14 | C6 | C5 | N | 106.9° | 174.4° |
| C14 | C6 | C7 | C8 | 1.5° | 0.5° |
| C14 | C6 | C7 | H4 | 178.5° | 180.0° |
| C6 | C14 | C13 | H6 | 1.1° | 0.0° |
| C5 | C6 | C7 | C8 | 176.7° | 180.0° |
| C6 | C5 | N | C4 | 177.0° | 174.9° |
| C5 | C6 | C7 | H4 | 3.4° | 0.5° |
| C6 | C5 | N | H16 | 2.9° | 5.0° |
| N | C5 | C6 | C7 | 74.9° | 6.1° |
| C5 | N | C4 | H16 | 180.0° | 179.9° |
| C5 | N | C4 | C3 | 156.0° | 180.0° |
| C5 | N | C4 | H2 | 83.9° | 60.0° |
| C5 | N | C4 | H3 | 35.8° | 60.1° |
| C6 | C7 | C8 | N1 | 1.5° | 0.0° |
| C6 | C7 | C8 | H4 | 180.0° | 179.5° |
| C6 | C7 | C8 | O2 | 174.9° | 180.0° |
| N1 | C8 | C7 | O2 | 176.3° | 179.9° |
| N1 | C8 | C7 | H4 | 178.6° | 179.5° |
| C7 | C8 | N1 | H1 | 176.9° | 180.0° |
| O2 | C8 | N1 | H1 | 6.6° | 0.1° |
| O2 | C8 | C7 | H4 | 5.1° | 0.4° |
| N | C4 | C3 | H2 | 120.1° | 120.0° |
| N | C4 | C3 | H3 | 120.2° | 119.9° |
| N | C4 | C3 | O | 58.6° | 65.0° |
| N | C4 | H2 | H3 | 119.6° | 120.0° |
| N | C4 | C3 | H14 | 178.2° | 175.0° |
| N | C4 | C3 | H15 | 60.9° | 55.0° |
| C4 | C3 | O | H14 | 119.6° | 120.0° |
| C4 | C3 | O | H15 | 119.5° | 120.1° |
| C4 | C3 | O | C2 | 177.9° | 180.0° |
| C3 | C4 | H2 | H3 | 119.6° | 120.1° |
| C4 | C3 | H14 | H15 | 121.3° | 120.0° |
| C3 | C4 | N | H16 | 24.1° | 0.0° |
| C3 | O | C2 | C1 | 1.3° | 0.0° |
| C3 | O | C2 | C15 | 179.1° | 180.0° |
| O | C3 | C4 | H2 | 61.5° | 175.0° |
| O | C3 | C4 | H3 | 178.8° | 54.9° |
| O | C3 | H14 | H15 | 121.3° | 120.0° |
| O | C2 | C1 | C15 | 179.5° | 180.0° |
| O | C2 | C1 | C | 177.9° | 180.0° |
| O | C2 | C15 | C16 | 179.5° | 180.0° |
| O | C2 | C15 | H7 | 0.5° | 0.3° |
| O | C2 | C1 | H13 | 2.1° | 0.0° |
| C2 | O | C3 | H14 | 62.5° | 60.0° |
| C2 | O | C3 | H15 | 58.3° | 60.0° |
| C2 | C1 | C | H13 | 180.0° | 180.0° |
| C1 | C2 | C15 | C16 | 0.1° | 0.0° |
| C2 | C1 | C | CL | 176.0° | 179.7° |
| C2 | C1 | C | C20 | 2.1° | 0.3° |
| C1 | C2 | C15 | H7 | 180.0° | 179.7° |
| C15 | C2 | C1 | C | 1.6° | 0.0° |
| C2 | C15 | C16 | H7 | 180.0° | 179.7° |
| C2 | C15 | C16 | C20 | 1.1° | 0.3° |
| C2 | C15 | C16 | O3 | 178.0° | 179.8° |
| C15 | C2 | C1 | H13 | 178.4° | 180.0° |
| C1 | C | CL | C20 | 178.2° | 180.0° |
| C1 | C | C20 | C16 | 1.0° | 0.6° |
| C1 | C | C20 | H9 | 179.0° | 180.0° |
| C15 | C16 | C20 | C | 0.7° | 0.6° |
| C15 | C16 | C20 | O3 | 179.1° | 179.9° |
| C15 | C16 | O3 | C17 | 124.2° | 180.0° |
| C15 | C16 | C20 | H9 | 179.3° | 180.0° |
| CL | C | C20 | C16 | 177.1° | 179.4° |
| CL | C | C20 | H9 | 2.9° | 0.0° |
| CL | C | C1 | H13 | 4.0° | 0.3° |
| C | C20 | C16 | H9 | 180.0° | 179.4° |
| C | C20 | C16 | O3 | 178.5° | 179.5° |
| C20 | C | C1 | H13 | 177.9° | 179.7° |
| C20 | C16 | O3 | C17 | 56.7° | 0.1° |
| C20 | C16 | C15 | H7 | 178.9° | 180.0° |
| C16 | O3 | C17 | C18 | 94.6° | 169.4° |
| C16 | O3 | C17 | N2 | 171.7° | 89.5° |
| O3 | C16 | C15 | H7 | 2.0° | 0.1° |
| C16 | O3 | C17 | H8 | 34.7° | 40.1° |
| O3 | C16 | C20 | H9 | 1.6° | 0.1° |
| O3 | C17 | C18 | N2 | 112.8° | 115.5° |
| O3 | C17 | C18 | H8 | 130.3° | 129.1° |
| O3 | C17 | C18 | C19 | 122.8° | 115.5° |
| O3 | C17 | N2 | H8 | 137.3° | 129.2° |
| O3 | C17 | N2 | C19 | 118.1° | 115.4° |
| O3 | C17 | C18 | H10 | 121.7° | 131.1° |
| O3 | C17 | C18 | H11 | 7.3° | 2.1° |
| O3 | C17 | N2 | H12 | 61.9° | 64.6° |
| C17 | C18 | C19 | H10 | 115.5° | 113.4° |
| C17 | C18 | C19 | H11 | 115.5° | 113.4° |
| C18 | C17 | N2 | H8 | 115.9° | 115.4° |
| C17 | C18 | C19 | N2 | 11.1° | 0.0° |
| C17 | C18 | C19 | O4 | 168.7° | 180.0° |
| C17 | C18 | H10 | H11 | 131.8° | 133.6° |
| C18 | C17 | N2 | H12 | 168.7° | 180.0° |
| C18 | C19 | N2 | O4 | 179.8° | 179.9° |
| C19 | C18 | C17 | H8 | 106.8° | 115.4° |
| C19 | C18 | H10 | H11 | 131.8° | 133.7° |
| C18 | C19 | N2 | H12 | 168.6° | 180.0° |
| C17 | N2 | C19 | H12 | 180.0° | 180.0° |
| C17 | N2 | C19 | O4 | 168.4° | 180.0° |
| N2 | C17 | C18 | H10 | 125.5° | 113.4° |
| N2 | C17 | C18 | H11 | 105.5° | 113.4° |
| C19 | N2 | C17 | H8 | 104.6° | 115.4° |
| N2 | C19 | C18 | H10 | 126.5° | 113.4° |
| N2 | C19 | C18 | H11 | 104.5° | 113.4° |
| O4 | C19 | C18 | H10 | 53.3° | 66.6° |
| O4 | C19 | C18 | H11 | 75.7° | 66.6° |
| O4 | C19 | N2 | H12 | 11.6° | 0.1° |
| H2 | C4 | C3 | H14 | 58.1° | 55.0° |
| H2 | C4 | C3 | H15 | 178.9° | 64.9° |
| H2 | C4 | N | H16 | 96.1° | 120.0° |
| H3 | C4 | C3 | H14 | 61.6° | 65.1° |
| H3 | C4 | C3 | H15 | 59.2° | 175.0° |
| H3 | C4 | N | H16 | 144.2° | 120.0° |
| H5 | C10 | C11 | H18 | 0.6° | 0.4° |
| H6 | C13 | C12 | H17 | 1.2° | 0.2° |
| H8 | C17 | C18 | H10 | 8.7° | 2.0° |
| H8 | C17 | C18 | H11 | 137.7° | 131.1° |
| H8 | C17 | N2 | H12 | 75.4° | 64.6° |
| H17 | C12 | C11 | H18 | 0.7° | 0.6° |
