5YA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C17 | doub | 1.22Å | 1.27Å | |
| C15 | C16 | doub | 1.38Å | 1.42Å | Aromatic |
| C15 | C14 | sing | 1.40Å | 1.41Å | Aromatic |
| C16 | C11 | sing | 1.40Å | 1.41Å | Aromatic |
| C17 | C14 | sing | 1.48Å | 1.52Å | |
| C17 | N1 | sing | 1.35Å | 1.47Å | |
| C14 | C13 | doub | 1.40Å | 1.39Å | Aromatic |
| C11 | C3 | sing | 1.48Å | 1.51Å | |
| C11 | C12 | doub | 1.40Å | 1.39Å | Aromatic |
| C7 | C8 | doub | 1.36Å | 1.40Å | Aromatic |
| C7 | C4 | sing | 1.40Å | 1.41Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.42Å | 1.41Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.41Å | Aromatic |
| N1 | O2 | sing | 1.42Å | 1.29Å | |
| C4 | C5 | sing | 1.42Å | 1.37Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C1 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | C10 | doub | 1.36Å | 1.38Å | Aromatic |
| C5 | C10 | sing | 1.41Å | 1.42Å | Aromatic |
| C5 | C6 | doub | 1.41Å | 1.44Å | Aromatic |
| C1 | C6 | sing | 1.36Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H9 | sing | 1.08Å | 1.08Å | |
| N1 | H10 | sing | 0.97Å | 1.00Å | |
| C15 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | H12 | sing | 1.08Å | 1.08Å | |
| O2 | H13 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C17 | C14 | 121.3° | 120.0° |
| O1 | C17 | N1 | 122.3° | 120.0° |
| C16 | C15 | C14 | 119.8° | 120.0° |
| C15 | C16 | C11 | 118.9° | 120.0° |
| C16 | C15 | H11 | 120.1° | 120.0° |
| C15 | C16 | H12 | 120.6° | 120.0° |
| C15 | C14 | C17 | 127.6° | 120.0° |
| C15 | C14 | C13 | 120.0° | 120.0° |
| C14 | C15 | H11 | 120.1° | 120.0° |
| C16 | C11 | C3 | 129.5° | 120.0° |
| C16 | C11 | C12 | 120.0° | 120.0° |
| C11 | C16 | H12 | 120.6° | 120.0° |
| C14 | C17 | N1 | 116.4° | 120.0° |
| C17 | C14 | C13 | 112.4° | 120.0° |
| C17 | N1 | O2 | 128.3° | 120.1° |
| C17 | N1 | H10 | 115.9° | 120.0° |
| C14 | C13 | C12 | 120.2° | 120.0° |
| C14 | C13 | H9 | 119.9° | 120.0° |
| C3 | C11 | C12 | 110.4° | 120.0° |
| C11 | C3 | C4 | 124.2° | 120.4° |
| C11 | C3 | C2 | 117.1° | 120.3° |
| C11 | C12 | C13 | 121.1° | 120.0° |
| C11 | C12 | H8 | 119.4° | 120.0° |
| C8 | C7 | C4 | 117.5° | 119.7° |
| C7 | C8 | C9 | 119.9° | 120.9° |
| C8 | C7 | H4 | 121.3° | 120.1° |
| C7 | C8 | H5 | 120.0° | 119.5° |
| C7 | C4 | C3 | 119.0° | 121.3° |
| C7 | C4 | C5 | 122.3° | 119.4° |
| C4 | C7 | H4 | 121.3° | 120.2° |
| C8 | C9 | C10 | 122.7° | 120.9° |
| C9 | C8 | H5 | 120.1° | 119.5° |
| C8 | C9 | H6 | 118.6° | 119.6° |
| C4 | C3 | C2 | 118.6° | 119.3° |
| C3 | C4 | C5 | 118.7° | 119.3° |
| C3 | C2 | C1 | 122.7° | 120.7° |
| C3 | C2 | H2 | 118.6° | 119.6° |
| O2 | N1 | H10 | 115.9° | 120.0° |
| N1 | O2 | H13 | 109.5° | 114.0° |
| C4 | C5 | C10 | 119.8° | 119.3° |
| C4 | C5 | C6 | 122.7° | 119.5° |
| C13 | C12 | H8 | 119.4° | 120.0° |
| C12 | C13 | H9 | 119.9° | 120.0° |
| C2 | C1 | C6 | 118.7° | 121.1° |
| C2 | C1 | H1 | 120.7° | 119.5° |
| C1 | C2 | H2 | 118.6° | 119.7° |
| C9 | C10 | C5 | 117.8° | 119.7° |
| C10 | C9 | H6 | 118.6° | 119.5° |
| C9 | C10 | H7 | 121.1° | 120.1° |
| C10 | C5 | C6 | 117.5° | 121.2° |
| C5 | C10 | H7 | 121.1° | 120.2° |
| C5 | C6 | C1 | 118.5° | 120.1° |
| C5 | C6 | H3 | 120.7° | 119.9° |
| C6 | C1 | H1 | 120.6° | 119.4° |
| C1 | C6 | H3 | 120.7° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C17 | C14 | C15 | 25.1° | 180.0° |
| O1 | C17 | C14 | N1 | 177.8° | 179.9° |
| O1 | C17 | C14 | C13 | 154.3° | 0.1° |
| O1 | C17 | N1 | O2 | 0.9° | 0.0° |
| O1 | C17 | N1 | H10 | 179.1° | 180.0° |
| C16 | C15 | C14 | H11 | 180.0° | 179.4° |
| C15 | C16 | C11 | H12 | 180.0° | 179.5° |
| C16 | C15 | C14 | C17 | 179.6° | 179.8° |
| C16 | C15 | C14 | C13 | 0.2° | 0.4° |
| C15 | C16 | C11 | C3 | 178.2° | 179.7° |
| C15 | C16 | C11 | C12 | 0.3° | 0.5° |
| C14 | C15 | C16 | C11 | 0.1° | 0.6° |
| C15 | C14 | C17 | C13 | 179.4° | 179.9° |
| C15 | C14 | C17 | N1 | 157.0° | 0.1° |
| C15 | C14 | C13 | C12 | 0.2° | 0.1° |
| C15 | C14 | C13 | H9 | 179.8° | 180.0° |
| C14 | C15 | C16 | H12 | 179.9° | 179.9° |
| C16 | C11 | C3 | C12 | 178.0° | 179.8° |
| C16 | C11 | C3 | C4 | 63.2° | 50.2° |
| C16 | C11 | C3 | C2 | 120.4° | 129.8° |
| C16 | C11 | C12 | C13 | 0.3° | 0.2° |
| C16 | C11 | C12 | H8 | 179.7° | 179.7° |
| C11 | C16 | C15 | H11 | 179.9° | 180.0° |
| C14 | C17 | N1 | O2 | 178.7° | 179.9° |
| C17 | C14 | C13 | C12 | 179.7° | 180.0° |
| C17 | C14 | C13 | H9 | 0.3° | 0.1° |
| C14 | C17 | N1 | H10 | 1.3° | 0.0° |
| C17 | C14 | C15 | H11 | 0.4° | 0.3° |
| N1 | C17 | C14 | C13 | 23.5° | 179.9° |
| C17 | N1 | O2 | H10 | 180.0° | 180.0° |
| C17 | N1 | O2 | H13 | 0.4° | 180.0° |
| C14 | C13 | C12 | C11 | 0.0° | 0.0° |
| C14 | C13 | C12 | H9 | 180.0° | 179.9° |
| C14 | C13 | C12 | H8 | 180.0° | 179.9° |
| C13 | C14 | C15 | H11 | 179.8° | 179.8° |
| C11 | C3 | C4 | C7 | 3.3° | 0.0° |
| C11 | C3 | C4 | C2 | 176.3° | 180.0° |
| C11 | C3 | C4 | C5 | 177.8° | 180.0° |
| C3 | C11 | C12 | C13 | 178.5° | 180.0° |
| C11 | C3 | C2 | C1 | 177.9° | 180.0° |
| C11 | C3 | C2 | H2 | 2.1° | 0.0° |
| C3 | C11 | C12 | H8 | 1.5° | 0.1° |
| C3 | C11 | C16 | H12 | 1.8° | 0.2° |
| C12 | C11 | C3 | C4 | 118.8° | 129.9° |
| C12 | C11 | C3 | C2 | 57.6° | 50.0° |
| C11 | C12 | C13 | H8 | 180.0° | 180.0° |
| C11 | C12 | C13 | H9 | 180.0° | 180.0° |
| C12 | C11 | C16 | H12 | 179.7° | 180.0° |
| C8 | C7 | C4 | H4 | 180.0° | 179.9° |
| C7 | C8 | C9 | H5 | 180.0° | 179.9° |
| C8 | C7 | C4 | C3 | 179.3° | 180.0° |
| C8 | C7 | C4 | C5 | 0.5° | 0.0° |
| C7 | C8 | C9 | C10 | 1.4° | 0.1° |
| C7 | C8 | C9 | H6 | 178.6° | 179.9° |
| C4 | C7 | C8 | C9 | 0.3° | 0.1° |
| C7 | C4 | C3 | C5 | 178.9° | 180.0° |
| C7 | C4 | C3 | C2 | 179.6° | 180.0° |
| C7 | C4 | C5 | C10 | 0.2° | 0.0° |
| C7 | C4 | C5 | C6 | 179.9° | 179.9° |
| C4 | C7 | C8 | H5 | 179.7° | 180.0° |
| C8 | C9 | C10 | H6 | 180.0° | 180.0° |
| C8 | C9 | C10 | C5 | 1.7° | 0.0° |
| C9 | C8 | C7 | H4 | 179.7° | 180.0° |
| C8 | C9 | C10 | H7 | 178.3° | 180.0° |
| C4 | C3 | C2 | C1 | 1.4° | 0.0° |
| C3 | C4 | C5 | C10 | 179.0° | 180.0° |
| C3 | C4 | C5 | C6 | 1.1° | 0.1° |
| C4 | C3 | C2 | H2 | 178.7° | 180.0° |
| C3 | C4 | C7 | H4 | 0.7° | 0.0° |
| C2 | C3 | C4 | C5 | 1.5° | 0.1° |
| C3 | C2 | C1 | H2 | 180.0° | 180.0° |
| C3 | C2 | C1 | C6 | 0.6° | 0.0° |
| C3 | C2 | C1 | H1 | 179.4° | 179.7° |
| C4 | C5 | C10 | C9 | 0.9° | 0.0° |
| C4 | C5 | C10 | C6 | 179.9° | 179.9° |
| C4 | C5 | C6 | C1 | 0.4° | 0.1° |
| C4 | C5 | C6 | H3 | 179.6° | 179.7° |
| C5 | C4 | C7 | H4 | 179.5° | 179.9° |
| C4 | C5 | C10 | H7 | 179.1° | 180.0° |
| C2 | C1 | C6 | C5 | 0.1° | 0.0° |
| C2 | C1 | C6 | H1 | 180.0° | 179.7° |
| C2 | C1 | C6 | H3 | 179.9° | 179.7° |
| C9 | C10 | C5 | H7 | 180.0° | 180.0° |
| C9 | C10 | C5 | C6 | 179.0° | 179.9° |
| C10 | C9 | C8 | H5 | 178.6° | 180.0° |
| C10 | C5 | C6 | C1 | 179.8° | 180.0° |
| C10 | C5 | C6 | H3 | 0.3° | 0.4° |
| C5 | C10 | C9 | H6 | 178.3° | 180.0° |
| C5 | C6 | C1 | H3 | 180.0° | 179.7° |
| C5 | C6 | C1 | H1 | 179.9° | 179.7° |
| C6 | C5 | C10 | H7 | 1.0° | 0.1° |
| C6 | C1 | C2 | H2 | 179.4° | 180.0° |
| H1 | C1 | C2 | H2 | 0.6° | 0.3° |
| H1 | C1 | C6 | H3 | 0.1° | 0.0° |
| H4 | C7 | C8 | H5 | 0.3° | 0.1° |
| H5 | C8 | C9 | H6 | 1.4° | 0.0° |
| H6 | C9 | C10 | H7 | 1.7° | 0.0° |
| H8 | C12 | C13 | H9 | 0.0° | 0.0° |
| H10 | N1 | O2 | H13 | 179.6° | 0.1° |
| H11 | C15 | C16 | H12 | 0.1° | 0.5° |
