YJQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | doub | 1.35Å | 1.39Å | Aromatic |
| C | C16 | sing | 1.41Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.41Å | 1.40Å | Aromatic |
| N1 | C16 | doub | 1.31Å | 1.35Å | Aromatic |
| N1 | O1 | sing | 1.21Å | 1.34Å | Aromatic |
| C16 | C4 | sing | 1.48Å | 1.48Å | Aromatic |
| N2 | C17 | doub | 1.32Å | 1.35Å | Aromatic |
| N2 | N3 | sing | 1.28Å | 1.40Å | Aromatic |
| C2 | C17 | sing | 1.48Å | 1.50Å | |
| C2 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| O1 | C5 | sing | 1.34Å | 1.36Å | Aromatic |
| C17 | N5 | sing | 1.36Å | 1.34Å | Aromatic |
| N3 | N4 | doub | 1.29Å | 1.40Å | Aromatic |
| C4 | C3 | sing | 1.40Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.50Å | Aromatic |
| C5 | C6 | sing | 1.47Å | 1.49Å | |
| N5 | N4 | sing | 1.41Å | 1.40Å | Aromatic |
| C6 | C7 | doub | 1.40Å | 1.40Å | Aromatic |
| C6 | C11 | sing | 1.40Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
| C9 | N | sing | 1.40Å | 1.37Å | |
| C14 | C13 | sing | 1.53Å | 1.52Å | |
| C14 | C15 | sing | 1.53Å | 1.52Å | |
| N | C12 | sing | 1.35Å | 1.34Å | |
| C13 | C12 | sing | 1.51Å | 1.50Å | |
| C13 | C15 | sing | 1.53Å | 1.53Å | |
| C12 | O | doub | 1.21Å | 1.22Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| N | H9 | sing | 0.97Å | 1.00Å | |
| C8 | H10 | sing | 1.08Å | 1.08Å | |
| C10 | H11 | sing | 1.08Å | 1.08Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C | H13 | sing | 1.08Å | 1.08Å | |
| N5 | H14 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C | C16 | 119.6° | 119.8° |
| C | C1 | C2 | 121.8° | 121.8° |
| C | C1 | H1 | 119.1° | 119.1° |
| C1 | C | H13 | 120.2° | 120.1° |
| C | C16 | N1 | 133.5° | 136.3° |
| C | C16 | C4 | 118.9° | 118.6° |
| C16 | C | H13 | 120.2° | 120.1° |
| C1 | C2 | C17 | 116.6° | 119.4° |
| C1 | C2 | C3 | 120.7° | 121.1° |
| C2 | C1 | H1 | 119.1° | 119.1° |
| C16 | N1 | O1 | 108.1° | 112.5° |
| N1 | C16 | C4 | 107.6° | 105.1° |
| N1 | O1 | C5 | 116.6° | 113.5° |
| C16 | C4 | C3 | 119.8° | 119.4° |
| C16 | C4 | C5 | 105.7° | 103.0° |
| C17 | N2 | N3 | 107.3° | 110.5° |
| N2 | C17 | C2 | 131.1° | 126.5° |
| N2 | C17 | N5 | 109.9° | 106.9° |
| N2 | N3 | N4 | 107.7° | 110.5° |
| C17 | C2 | C3 | 122.7° | 119.4° |
| C2 | C17 | N5 | 118.9° | 126.5° |
| C2 | C3 | C4 | 119.2° | 119.3° |
| C2 | C3 | H2 | 120.4° | 120.4° |
| O1 | C5 | C4 | 101.9° | 105.8° |
| O1 | C5 | C6 | 126.7° | 127.1° |
| C17 | N5 | N4 | 109.7° | 105.1° |
| C17 | N5 | H14 | 125.1° | 127.5° |
| N3 | N4 | N5 | 105.3° | 106.9° |
| C3 | C4 | C5 | 134.5° | 137.6° |
| C4 | C3 | H2 | 120.4° | 120.4° |
| C4 | C5 | C6 | 131.4° | 127.1° |
| C5 | C6 | C7 | 120.6° | 120.1° |
| C5 | C6 | C11 | 120.4° | 120.1° |
| N4 | N5 | H14 | 125.1° | 127.4° |
| C7 | C6 | C11 | 119.0° | 119.9° |
| C6 | C7 | C8 | 120.7° | 119.9° |
| C6 | C7 | H3 | 119.6° | 120.1° |
| C6 | C11 | C10 | 120.2° | 119.9° |
| C6 | C11 | H12 | 119.9° | 120.1° |
| C7 | C8 | C9 | 120.3° | 120.2° |
| C8 | C7 | H3 | 119.6° | 120.1° |
| C7 | C8 | H10 | 119.8° | 119.9° |
| C11 | C10 | C9 | 122.0° | 120.1° |
| C11 | C10 | H11 | 119.0° | 120.0° |
| C10 | C11 | H12 | 119.9° | 120.0° |
| C8 | C9 | C10 | 117.7° | 120.2° |
| C8 | C9 | N | 128.1° | 119.9° |
| C9 | C8 | H10 | 119.9° | 119.9° |
| C10 | C9 | N | 114.2° | 119.9° |
| C9 | C10 | H11 | 119.0° | 119.9° |
| C9 | N | C12 | 131.1° | 120.0° |
| C9 | N | H9 | 114.4° | 120.0° |
| C13 | C14 | C15 | 60.4° | 60.0° |
| C14 | C13 | C12 | 119.3° | 117.5° |
| C14 | C13 | C15 | 59.8° | 60.0° |
| C14 | C13 | H4 | 117.1° | 117.4° |
| C13 | C14 | H7 | 119.9° | 117.5° |
| C13 | C14 | H8 | 119.9° | 117.5° |
| C14 | C15 | C13 | 59.8° | 60.0° |
| C14 | C15 | H5 | 120.0° | 117.5° |
| C14 | C15 | H6 | 120.0° | 117.6° |
| C15 | C14 | H7 | 120.0° | 117.5° |
| C15 | C14 | H8 | 119.9° | 117.5° |
| N | C12 | C13 | 123.9° | 120.0° |
| N | C12 | O | 118.8° | 120.0° |
| C12 | N | H9 | 114.5° | 120.0° |
| C12 | C13 | C15 | 113.1° | 117.5° |
| C13 | C12 | O | 117.3° | 120.0° |
| C12 | C13 | H4 | 117.5° | 115.6° |
| C15 | C13 | H4 | 116.9° | 117.5° |
| C13 | C15 | H5 | 120.0° | 117.5° |
| C13 | C15 | H6 | 120.0° | 117.5° |
| H5 | C15 | H6 | 109.5° | 115.6° |
| H7 | C14 | H8 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C | C16 | H13 | 180.0° | 179.5° |
| C | C1 | C2 | H1 | 180.0° | 179.7° |
| C1 | C | C16 | N1 | 179.8° | 179.8° |
| C1 | C | C16 | C4 | 0.3° | 0.4° |
| C | C1 | C2 | C17 | 179.0° | 179.7° |
| C | C1 | C2 | C3 | 0.1° | 0.2° |
| C16 | C | C1 | C2 | 0.2° | 0.5° |
| C | C16 | N1 | C4 | 179.5° | 179.8° |
| C | C16 | N1 | O1 | 179.7° | 179.7° |
| C | C16 | C4 | C3 | 0.5° | 0.2° |
| C | C16 | C4 | C5 | 180.0° | 179.8° |
| C16 | C | C1 | H1 | 179.8° | 179.8° |
| C1 | C2 | C17 | N2 | 1.6° | 179.7° |
| C1 | C2 | C17 | C3 | 178.8° | 180.0° |
| C1 | C2 | C17 | N5 | 179.2° | 0.1° |
| C1 | C2 | C3 | C4 | 0.3° | 0.0° |
| C1 | C2 | C3 | H2 | 179.7° | 180.0° |
| C2 | C1 | C | H13 | 179.8° | 180.0° |
| C16 | N1 | O1 | C5 | 0.3° | 0.0° |
| N1 | C16 | C4 | C3 | 179.9° | 180.0° |
| N1 | C16 | C4 | C5 | 0.4° | 0.1° |
| N1 | C16 | C | H13 | 0.2° | 0.3° |
| O1 | N1 | C16 | C4 | 0.1° | 0.0° |
| N1 | O1 | C5 | C4 | 0.5° | 0.0° |
| N1 | O1 | C5 | C6 | 179.4° | 180.0° |
| C16 | C4 | C3 | C2 | 0.4° | 0.0° |
| C16 | C4 | C5 | O1 | 0.5° | 0.1° |
| C16 | C4 | C3 | C5 | 179.3° | 179.9° |
| C16 | C4 | C5 | C6 | 179.3° | 180.0° |
| C16 | C4 | C3 | H2 | 179.5° | 180.0° |
| C4 | C16 | C | H13 | 179.7° | 179.9° |
| N2 | C17 | C2 | N5 | 177.7° | 179.7° |
| N2 | C17 | C2 | C3 | 177.3° | 0.3° |
| C17 | N2 | N3 | N4 | 0.4° | 0.4° |
| N2 | C17 | N5 | N4 | 0.8° | 0.2° |
| N2 | C17 | N5 | H14 | 179.2° | 179.7° |
| N3 | N2 | C17 | C2 | 178.6° | 179.8° |
| N3 | N2 | C17 | N5 | 0.8° | 0.4° |
| N2 | N3 | N4 | N5 | 0.0° | 0.3° |
| C17 | C2 | C3 | C4 | 179.1° | 180.0° |
| C2 | C17 | N5 | N4 | 178.9° | 180.0° |
| C17 | C2 | C1 | H1 | 1.0° | 0.0° |
| C17 | C2 | C3 | H2 | 0.9° | 0.0° |
| C2 | C17 | N5 | H14 | 1.1° | 0.1° |
| C3 | C2 | C17 | N5 | 0.4° | 180.0° |
| C2 | C3 | C4 | H2 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 179.8° | 180.0° |
| C3 | C2 | C1 | H1 | 179.9° | 180.0° |
| O1 | C5 | C4 | C3 | 179.9° | 180.0° |
| O1 | C5 | C4 | C6 | 178.7° | 180.0° |
| O1 | C5 | C6 | C7 | 23.7° | 49.4° |
| O1 | C5 | C6 | C11 | 156.9° | 130.3° |
| C17 | N5 | N4 | N3 | 0.5° | 0.0° |
| C17 | N5 | N4 | H14 | 180.0° | 179.9° |
| N3 | N4 | N5 | H14 | 179.5° | 180.0° |
| C3 | C4 | C5 | C6 | 1.3° | 0.0° |
| C4 | C5 | C6 | C7 | 154.8° | 130.7° |
| C4 | C5 | C6 | C11 | 24.6° | 49.6° |
| C5 | C4 | C3 | H2 | 0.2° | 0.1° |
| C5 | C6 | C7 | C11 | 179.4° | 179.7° |
| C5 | C6 | C7 | C8 | 179.6° | 180.0° |
| C5 | C6 | C11 | C10 | 179.7° | 180.0° |
| C5 | C6 | C7 | H3 | 0.4° | 0.1° |
| C5 | C6 | C11 | H12 | 0.3° | 0.0° |
| C6 | C7 | C8 | H3 | 180.0° | 179.9° |
| C7 | C6 | C11 | C10 | 0.3° | 0.3° |
| C6 | C7 | C8 | C9 | 0.0° | 0.0° |
| C6 | C7 | C8 | H10 | 180.0° | 179.9° |
| C7 | C6 | C11 | H12 | 179.7° | 179.7° |
| C11 | C6 | C7 | C8 | 0.2° | 0.2° |
| C6 | C11 | C10 | H12 | 180.0° | 180.0° |
| C6 | C11 | C10 | C9 | 0.2° | 0.0° |
| C11 | C6 | C7 | H3 | 179.8° | 179.8° |
| C6 | C11 | C10 | H11 | 179.8° | 180.0° |
| C7 | C8 | C9 | H10 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.1° | 0.2° |
| C7 | C8 | C9 | N | 179.9° | 180.0° |
| C11 | C10 | C9 | C8 | 0.0° | 0.2° |
| C11 | C10 | C9 | H11 | 180.0° | 180.0° |
| C11 | C10 | C9 | N | 180.0° | 180.0° |
| C8 | C9 | C10 | N | 180.0° | 179.8° |
| C8 | C9 | N | C12 | 0.1° | 145.3° |
| C9 | C8 | C7 | H3 | 180.0° | 180.0° |
| C8 | C9 | N | H9 | 179.9° | 34.7° |
| C8 | C9 | C10 | H11 | 180.0° | 179.7° |
| C10 | C9 | N | C12 | 179.9° | 34.9° |
| C10 | C9 | N | H9 | 0.1° | 145.1° |
| C10 | C9 | C8 | H10 | 179.9° | 179.8° |
| C9 | C10 | C11 | H12 | 179.9° | 179.9° |
| C9 | N | C12 | H9 | 180.0° | 179.9° |
| C9 | N | C12 | C13 | 1.8° | 174.5° |
| C9 | N | C12 | O | 178.9° | 5.5° |
| N | C9 | C8 | H10 | 0.1° | 0.0° |
| N | C9 | C10 | H11 | 0.0° | 0.1° |
| C13 | C14 | C15 | H7 | 109.6° | 107.5° |
| C13 | C14 | C15 | H8 | 109.6° | 107.5° |
| C14 | C13 | C12 | N | 82.7° | 111.4° |
| C14 | C13 | C12 | C15 | 67.2° | 68.6° |
| C14 | C13 | C12 | H4 | 151.9° | 145.6° |
| C14 | C13 | C15 | H4 | 107.2° | 107.4° |
| C14 | C13 | C12 | O | 98.0° | 68.7° |
| C13 | C14 | C15 | H5 | 109.4° | 107.5° |
| C13 | C14 | C15 | H6 | 109.4° | 107.4° |
| C13 | C14 | H7 | H8 | 144.5° | 145.8° |
| C14 | C15 | H5 | H6 | 144.9° | 145.8° |
| C15 | C14 | H7 | H8 | 144.5° | 145.6° |
| N | C12 | C13 | O | 179.3° | 179.9° |
| N | C12 | C13 | C15 | 149.9° | 180.0° |
| N | C12 | C13 | H4 | 69.2° | 34.3° |
| C12 | C13 | C15 | H4 | 141.1° | 145.1° |
| C12 | C13 | C15 | H5 | 2.2° | 145.0° |
| C12 | C13 | C15 | H6 | 138.9° | 0.1° |
| C12 | C13 | C14 | H7 | 8.5° | 0.1° |
| C12 | C13 | C14 | H8 | 149.3° | 145.0° |
| C13 | C12 | N | H9 | 178.2° | 5.6° |
| C15 | C13 | C12 | O | 30.8° | 0.0° |
| C13 | C15 | H5 | H6 | 144.9° | 145.6° |
| O | C12 | C13 | H4 | 110.1° | 145.7° |
| O | C12 | N | H9 | 1.1° | 174.4° |
| H1 | C1 | C | H13 | 0.2° | 0.3° |
| H3 | C7 | C8 | H10 | 0.1° | 0.0° |
| H4 | C13 | C15 | H5 | 143.4° | 0.1° |
| H4 | C13 | C15 | H6 | 2.2° | 145.0° |
| H4 | C13 | C14 | H7 | 143.5° | 145.1° |
| H4 | C13 | C14 | H8 | 2.7° | 0.0° |
| H5 | C15 | C14 | H7 | 0.2° | 145.0° |
| H5 | C15 | C14 | H8 | 141.0° | 0.1° |
| H6 | C15 | C14 | H7 | 141.0° | 0.1° |
| H6 | C15 | C14 | H8 | 0.2° | 145.0° |
| H11 | C10 | C11 | H12 | 0.1° | 0.0° |
