2YA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C11 | sing | 1.53Å | 1.52Å | |
| C11 | O1 | sing | 1.43Å | 1.43Å | |
| C11 | C14 | sing | 1.51Å | 1.48Å | |
| O1 | C1 | sing | 1.36Å | 1.37Å | |
| C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.41Å | 1.39Å | Aromatic |
| C3 | N4 | doub | 1.31Å | 1.34Å | Aromatic |
| C14 | N1 | sing | 1.34Å | 1.36Å | Aromatic |
| C14 | C15 | doub | 1.35Å | 1.39Å | Aromatic |
| N1 | N2 | doub | 1.29Å | 1.40Å | Aromatic |
| C6 | C7 | doub | 1.40Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.42Å | 1.39Å | Aromatic |
| N4 | C5 | sing | 1.34Å | 1.34Å | Aromatic |
| N4 | O2 | sing | 1.42Å | 1.43Å | |
| C7 | C8 | sing | 1.36Å | 1.39Å | Aromatic |
| C5 | C10 | doub | 1.41Å | 1.39Å | Aromatic |
| C15 | N3 | sing | 1.36Å | 1.33Å | Aromatic |
| N2 | N3 | sing | 1.29Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.36Å | 1.39Å | Aromatic |
| N3 | C16 | sing | 1.40Å | 1.34Å | |
| C16 | C21 | doub | 1.39Å | 1.40Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | CL1 | sing | 1.74Å | 1.80Å | |
| C18 | H1 | sing | 1.08Å | 1.08Å | |
| C17 | H2 | sing | 1.08Å | 1.08Å | |
| C21 | H3 | sing | 1.08Å | 1.08Å | |
| C20 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.08Å | 1.08Å | |
| C8 | H11 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å | |
| C10 | H13 | sing | 1.08Å | 1.08Å | |
| C3 | H15 | sing | 1.08Å | 1.08Å | |
| C2 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C11 | O1 | 109.6° | 109.5° |
| C12 | C11 | C14 | 109.3° | 109.5° |
| C12 | C11 | H6 | 108.8° | 109.5° |
| C11 | C12 | H7 | 109.5° | 109.5° |
| C11 | C12 | H8 | 109.5° | 109.5° |
| C11 | C12 | H9 | 109.5° | 109.5° |
| O1 | C11 | C14 | 109.6° | 109.5° |
| C11 | O1 | C1 | 118.6° | 117.0° |
| O1 | C11 | H6 | 110.1° | 109.5° |
| C11 | C14 | N1 | 131.0° | 126.7° |
| C11 | C14 | C15 | 116.1° | 126.7° |
| C14 | C11 | H6 | 109.4° | 109.4° |
| O1 | C1 | C2 | 120.7° | 121.0° |
| O1 | C1 | C6 | 120.5° | 121.0° |
| C1 | C2 | C3 | 119.4° | 119.8° |
| C2 | C1 | C6 | 118.8° | 118.0° |
| C1 | C2 | H16 | 120.3° | 120.2° |
| C2 | C3 | N4 | 120.6° | 121.8° |
| C2 | C3 | H15 | 119.7° | 119.1° |
| C3 | C2 | H16 | 120.3° | 120.1° |
| C1 | C6 | C7 | 120.2° | 121.4° |
| C1 | C6 | C5 | 119.4° | 119.0° |
| C3 | N4 | C5 | 121.0° | 121.6° |
| C3 | N4 | O2 | 119.5° | 119.2° |
| N4 | C3 | H15 | 119.7° | 119.1° |
| N1 | C14 | C15 | 112.9° | 106.5° |
| C14 | N1 | N2 | 106.8° | 109.1° |
| C14 | C15 | N3 | 101.9° | 106.0° |
| C14 | C15 | H5 | 129.0° | 126.9° |
| N1 | N2 | N3 | 103.3° | 110.2° |
| C7 | C6 | C5 | 120.4° | 119.6° |
| C6 | C7 | C8 | 119.7° | 119.7° |
| C6 | C7 | H10 | 120.2° | 120.2° |
| C6 | C5 | N4 | 120.7° | 119.9° |
| C6 | C5 | C10 | 119.8° | 119.1° |
| C5 | N4 | O2 | 119.5° | 119.1° |
| N4 | C5 | C10 | 119.5° | 121.0° |
| C7 | C8 | C9 | 120.0° | 120.8° |
| C8 | C7 | H10 | 120.1° | 120.2° |
| C7 | C8 | H11 | 120.0° | 119.6° |
| C5 | C10 | C9 | 119.9° | 119.8° |
| C5 | C10 | H13 | 120.0° | 120.1° |
| C15 | N3 | N2 | 115.2° | 108.2° |
| C15 | N3 | C16 | 124.2° | 125.9° |
| N3 | C15 | H5 | 129.1° | 127.0° |
| N2 | N3 | C16 | 120.7° | 125.9° |
| C8 | C9 | C10 | 120.2° | 121.0° |
| C9 | C8 | H11 | 120.0° | 119.6° |
| C8 | C9 | H12 | 119.9° | 119.5° |
| C10 | C9 | H12 | 119.9° | 119.5° |
| C9 | C10 | H13 | 120.1° | 120.2° |
| N3 | C16 | C21 | 123.7° | 120.0° |
| N3 | C16 | C17 | 121.2° | 120.1° |
| C21 | C16 | C17 | 115.1° | 119.9° |
| C16 | C21 | C20 | 122.8° | 119.9° |
| C16 | C21 | H3 | 118.6° | 120.1° |
| C16 | C17 | C18 | 123.3° | 120.0° |
| C16 | C17 | H2 | 118.3° | 120.0° |
| C21 | C20 | C19 | 120.0° | 120.0° |
| C20 | C21 | H3 | 118.6° | 120.0° |
| C21 | C20 | H4 | 120.0° | 120.0° |
| C17 | C18 | C19 | 119.8° | 120.0° |
| C17 | C18 | H1 | 120.1° | 120.0° |
| C18 | C17 | H2 | 118.3° | 120.0° |
| C20 | C19 | C18 | 119.0° | 120.1° |
| C20 | C19 | CL1 | 120.9° | 120.0° |
| C19 | C20 | H4 | 120.0° | 120.0° |
| C18 | C19 | CL1 | 120.1° | 119.9° |
| C19 | C18 | H1 | 120.2° | 120.0° |
| H7 | C12 | H8 | 109.5° | 109.5° |
| H7 | C12 | H9 | 109.5° | 109.4° |
| H8 | C12 | H9 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C11 | O1 | C14 | 120.0° | 120.0° |
| C12 | C11 | O1 | H6 | 119.7° | 120.0° |
| C12 | C11 | C14 | H6 | 119.0° | 120.0° |
| C12 | C11 | O1 | C1 | 164.7° | 85.3° |
| C12 | C11 | C14 | N1 | 108.0° | 55.0° |
| C12 | C11 | C14 | C15 | 71.5° | 125.3° |
| C11 | C12 | H7 | H8 | 120.0° | 120.0° |
| C11 | C12 | H7 | H9 | 120.0° | 120.0° |
| C11 | C12 | H8 | H9 | 120.0° | 120.0° |
| O1 | C11 | C14 | H6 | 120.8° | 120.0° |
| C11 | O1 | C1 | C2 | 20.5° | 5.3° |
| C11 | O1 | C1 | C6 | 159.4° | 174.3° |
| O1 | C11 | C14 | N1 | 131.9° | 65.0° |
| O1 | C11 | C14 | C15 | 48.7° | 114.7° |
| O1 | C11 | C12 | H7 | 180.0° | 60.0° |
| O1 | C11 | C12 | H8 | 60.0° | 180.0° |
| O1 | C11 | C12 | H9 | 60.0° | 60.0° |
| C14 | C11 | O1 | C1 | 75.4° | 154.7° |
| C11 | C14 | N1 | C15 | 179.5° | 179.7° |
| C11 | C14 | N1 | N2 | 180.0° | 180.0° |
| C11 | C14 | C15 | N3 | 179.7° | 179.8° |
| C11 | C14 | C15 | H5 | 0.3° | 0.3° |
| C14 | C11 | C12 | H7 | 59.8° | 180.0° |
| C14 | C11 | C12 | H8 | 60.2° | 60.0° |
| C14 | C11 | C12 | H9 | 179.9° | 60.0° |
| O1 | C1 | C2 | C6 | 179.8° | 179.6° |
| O1 | C1 | C2 | C3 | 179.6° | 179.9° |
| O1 | C1 | C6 | C7 | 0.3° | 0.1° |
| O1 | C1 | C6 | C5 | 179.8° | 179.9° |
| C1 | O1 | C11 | H6 | 45.0° | 34.7° |
| O1 | C1 | C2 | H16 | 0.4° | 0.1° |
| C1 | C2 | C3 | H16 | 180.0° | 179.8° |
| C1 | C2 | C3 | N4 | 0.3° | 0.4° |
| C2 | C1 | C6 | C7 | 179.9° | 179.7° |
| C2 | C1 | C6 | C5 | 0.1° | 0.3° |
| C1 | C2 | C3 | H15 | 179.7° | 179.7° |
| C3 | C2 | C1 | C6 | 0.2° | 0.5° |
| C2 | C3 | N4 | H15 | 180.0° | 179.9° |
| C2 | C3 | N4 | C5 | 0.2° | 0.1° |
| C2 | C3 | N4 | O2 | 179.8° | 179.8° |
| C1 | C6 | C7 | C5 | 180.0° | 180.0° |
| C1 | C6 | C5 | N4 | 0.1° | 0.0° |
| C1 | C6 | C7 | C8 | 180.0° | 180.0° |
| C1 | C6 | C5 | C10 | 179.9° | 180.0° |
| C1 | C6 | C7 | H10 | 0.0° | 0.0° |
| C6 | C1 | C2 | H16 | 179.8° | 179.7° |
| C3 | N4 | C5 | C6 | 0.0° | 0.1° |
| C3 | N4 | C5 | O2 | 180.0° | 179.9° |
| C3 | N4 | C5 | C10 | 180.0° | 180.0° |
| N4 | C3 | C2 | H16 | 179.7° | 179.8° |
| N1 | C14 | C15 | N3 | 0.1° | 0.0° |
| C14 | N1 | N2 | N3 | 0.6° | 0.4° |
| N1 | C14 | C15 | H5 | 179.9° | 180.0° |
| N1 | C14 | C11 | H6 | 11.0° | 175.0° |
| C15 | C14 | N1 | N2 | 0.5° | 0.3° |
| C14 | C15 | N3 | H5 | 180.0° | 180.0° |
| C14 | C15 | N3 | N2 | 0.3° | 0.2° |
| C14 | C15 | N3 | C16 | 179.6° | 180.0° |
| C15 | C14 | C11 | H6 | 169.5° | 5.3° |
| N1 | N2 | N3 | C15 | 0.6° | 0.4° |
| N1 | N2 | N3 | C16 | 179.9° | 179.9° |
| C7 | C6 | C5 | N4 | 180.0° | 180.0° |
| C6 | C7 | C8 | H10 | 180.0° | 180.0° |
| C7 | C6 | C5 | C10 | 0.0° | 0.1° |
| C6 | C7 | C8 | C9 | 0.2° | 0.0° |
| C6 | C7 | C8 | H11 | 179.8° | 180.0° |
| C6 | C5 | N4 | C10 | 180.0° | 180.0° |
| C6 | C5 | N4 | O2 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.1° | 0.0° |
| C6 | C5 | C10 | C9 | 0.1° | 0.1° |
| C5 | C6 | C7 | H10 | 179.9° | 180.0° |
| C6 | C5 | C10 | H13 | 179.9° | 180.0° |
| N4 | C5 | C10 | C9 | 179.9° | 179.9° |
| N4 | C5 | C10 | H13 | 0.0° | 0.0° |
| C5 | N4 | C3 | H15 | 179.8° | 180.0° |
| O2 | N4 | C5 | C10 | 0.0° | 0.0° |
| O2 | N4 | C3 | H15 | 0.2° | 0.1° |
| C7 | C8 | C9 | H11 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.1° | 0.1° |
| C7 | C8 | C9 | H12 | 179.9° | 179.9° |
| C5 | C10 | C9 | C8 | 0.0° | 0.1° |
| C5 | C10 | C9 | H13 | 180.0° | 179.9° |
| C5 | C10 | C9 | H12 | 180.0° | 180.0° |
| C15 | N3 | N2 | C16 | 179.3° | 179.8° |
| C15 | N3 | C16 | C21 | 28.5° | 180.0° |
| C15 | N3 | C16 | C17 | 151.6° | 0.2° |
| N2 | N3 | C16 | C21 | 152.2° | 0.3° |
| N2 | N3 | C16 | C17 | 27.7° | 180.0° |
| N2 | N3 | C15 | H5 | 179.7° | 179.7° |
| C8 | C9 | C10 | H12 | 180.0° | 179.9° |
| C9 | C8 | C7 | H10 | 179.8° | 180.0° |
| C8 | C9 | C10 | H13 | 180.0° | 180.0° |
| C10 | C9 | C8 | H11 | 179.9° | 179.9° |
| N3 | C16 | C21 | C17 | 179.9° | 179.7° |
| N3 | C16 | C21 | C20 | 179.7° | 180.0° |
| N3 | C16 | C17 | C18 | 179.9° | 179.7° |
| N3 | C16 | C17 | H2 | 0.1° | 0.2° |
| N3 | C16 | C21 | H3 | 0.3° | 0.3° |
| C16 | N3 | C15 | H5 | 0.4° | 0.0° |
| C16 | C21 | C20 | H3 | 180.0° | 179.7° |
| C21 | C16 | C17 | C18 | 0.0° | 0.0° |
| C16 | C21 | C20 | C19 | 0.2° | 0.6° |
| C21 | C16 | C17 | H2 | 180.0° | 180.0° |
| C16 | C21 | C20 | H4 | 179.8° | 180.0° |
| C17 | C16 | C21 | C20 | 0.2° | 0.3° |
| C16 | C17 | C18 | H2 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.2° | 0.0° |
| C16 | C17 | C18 | H1 | 179.8° | 179.9° |
| C17 | C16 | C21 | H3 | 179.8° | 180.0° |
| C21 | C20 | C19 | H4 | 180.0° | 179.4° |
| C21 | C20 | C19 | C18 | 0.1° | 0.6° |
| C21 | C20 | C19 | CL1 | 179.9° | 179.7° |
| C17 | C18 | C19 | C20 | 0.1° | 0.3° |
| C17 | C18 | C19 | H1 | 180.0° | 179.9° |
| C17 | C18 | C19 | CL1 | 179.9° | 180.0° |
| C20 | C19 | C18 | CL1 | 179.9° | 179.7° |
| C20 | C19 | C18 | H1 | 179.9° | 179.8° |
| C19 | C20 | C21 | H3 | 179.8° | 179.7° |
| C19 | C18 | C17 | H2 | 179.9° | 179.9° |
| C18 | C19 | C20 | H4 | 179.9° | 180.0° |
| CL1 | C19 | C18 | H1 | 0.1° | 0.1° |
| CL1 | C19 | C20 | H4 | 0.1° | 0.3° |
| H1 | C18 | C17 | H2 | 0.1° | 0.0° |
| H3 | C21 | C20 | H4 | 0.2° | 0.3° |
| H6 | C11 | C12 | H7 | 59.5° | 60.0° |
| H6 | C11 | C12 | H8 | 179.5° | 60.0° |
| H6 | C11 | C12 | H9 | 60.5° | 180.0° |
| H7 | C12 | H8 | H9 | 120.0° | 120.0° |
| H10 | C7 | C8 | H11 | 0.2° | 0.0° |
| H11 | C8 | C9 | H12 | 0.1° | 0.1° |
| H12 | C9 | C10 | H13 | 0.0° | 0.1° |
| H15 | C3 | C2 | H16 | 0.3° | 0.1° |
