YWX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N3 | C4 | doub | 1.29Å | 1.27Å | |
| C4 | C2 | sing | 1.48Å | 1.46Å | |
| C2 | N2 | sing | 1.34Å | 1.36Å | Aromatic |
| C2 | N1 | doub | 1.32Å | 1.32Å | Aromatic |
| N2 | C3 | doub | 1.31Å | 1.32Å | Aromatic |
| N1 | N | sing | 1.40Å | 1.35Å | Aromatic |
| O | C | doub | 1.21Å | 1.22Å | |
| C3 | N | sing | 1.35Å | 1.33Å | Aromatic |
| N | C1 | sing | 1.47Å | 1.45Å | |
| C | C1 | sing | 1.51Å | 1.53Å | |
| C | N4 | sing | 1.35Å | 1.35Å | |
| C5 | N4 | sing | 1.37Å | 1.46Å | Aromatic |
| C5 | C6 | doub | 1.36Å | 1.52Å | Aromatic |
| N4 | C18 | sing | 1.36Å | 1.46Å | Aromatic |
| C6 | N5 | sing | 1.35Å | 1.34Å | Aromatic |
| C6 | C17 | sing | 1.48Å | 1.39Å | Aromatic |
| N5 | C7 | doub | 1.31Å | 1.34Å | Aromatic |
| C18 | C17 | doub | 1.37Å | 1.50Å | Aromatic |
| C17 | C16 | sing | 1.41Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.41Å | 1.39Å | Aromatic |
| C16 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.48Å | 1.49Å | |
| C9 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.41Å | Aromatic |
| F | C15 | sing | 1.40Å | 1.33Å | |
| C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| F1 | C15 | sing | 1.40Å | 1.33Å | |
| C15 | C10 | sing | 1.51Å | 1.50Å | |
| C15 | F2 | sing | 1.40Å | 1.32Å | |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.37Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C14 | H7 | sing | 1.08Å | 1.08Å | |
| C16 | H8 | sing | 1.08Å | 1.08Å | |
| C18 | H9 | sing | 1.08Å | 1.08Å | |
| C4 | H10 | sing | 1.08Å | 1.08Å | |
| C5 | H11 | sing | 1.08Å | 1.08Å | |
| C7 | H12 | sing | 1.08Å | 1.08Å | |
| N3 | H13 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N3 | C4 | C2 | 127.5° | 120.0° |
| N3 | C4 | H10 | 116.3° | 120.1° |
| C4 | N3 | H13 | 112.0° | 119.9° |
| C4 | C2 | N2 | 123.1° | 125.6° |
| C4 | C2 | N1 | 122.0° | 125.7° |
| C2 | C4 | H10 | 116.2° | 119.9° |
| N2 | C2 | N1 | 114.9° | 108.7° |
| C2 | N2 | C3 | 102.2° | 109.7° |
| C2 | N1 | N | 102.1° | 106.7° |
| N2 | C3 | N | 110.8° | 108.4° |
| N2 | C3 | H3 | 124.6° | 125.8° |
| N1 | N | C3 | 109.9° | 106.5° |
| N1 | N | C1 | 120.1° | 126.7° |
| O | C | C1 | 120.7° | 120.0° |
| O | C | N4 | 122.1° | 120.1° |
| C3 | N | C1 | 129.8° | 126.7° |
| N | C3 | H3 | 124.6° | 125.8° |
| N | C1 | C | 110.9° | 109.5° |
| N | C1 | H1 | 109.1° | 109.5° |
| N | C1 | H2 | 109.1° | 109.4° |
| C1 | C | N4 | 117.2° | 120.0° |
| C | C1 | H1 | 109.1° | 109.5° |
| C | C1 | H2 | 109.1° | 109.5° |
| C | N4 | C5 | 122.3° | 124.7° |
| C | N4 | C18 | 125.5° | 124.7° |
| N4 | C5 | C6 | 105.2° | 108.9° |
| C5 | N4 | C18 | 112.2° | 110.5° |
| N4 | C5 | H11 | 127.4° | 125.6° |
| C5 | C6 | N5 | 129.5° | 134.6° |
| C5 | C6 | C17 | 106.7° | 106.1° |
| C6 | C5 | H11 | 127.4° | 125.5° |
| N4 | C18 | C17 | 102.3° | 108.3° |
| N4 | C18 | H9 | 128.9° | 125.9° |
| N5 | C6 | C17 | 123.9° | 119.3° |
| C6 | N5 | C7 | 117.1° | 121.4° |
| C6 | C17 | C18 | 113.4° | 106.2° |
| C6 | C17 | C16 | 117.5° | 118.5° |
| N5 | C7 | C8 | 124.2° | 122.5° |
| N5 | C7 | H12 | 117.9° | 118.8° |
| C18 | C17 | C16 | 129.1° | 135.3° |
| C17 | C18 | H9 | 128.9° | 125.9° |
| C17 | C16 | C8 | 120.2° | 117.9° |
| C17 | C16 | H8 | 119.9° | 121.1° |
| C7 | C8 | C16 | 117.1° | 120.4° |
| C7 | C8 | C9 | 121.9° | 119.8° |
| C8 | C7 | H12 | 117.9° | 118.7° |
| C16 | C8 | C9 | 121.0° | 119.8° |
| C8 | C16 | H8 | 119.9° | 121.0° |
| C8 | C9 | C14 | 117.2° | 120.1° |
| C8 | C9 | C10 | 124.2° | 120.1° |
| C14 | C9 | C10 | 118.6° | 119.7° |
| C9 | C14 | C13 | 120.6° | 119.9° |
| C9 | C14 | H7 | 119.7° | 120.1° |
| C9 | C10 | C15 | 122.0° | 120.1° |
| C9 | C10 | C11 | 120.0° | 119.9° |
| F | C15 | F1 | 106.2° | 109.5° |
| F | C15 | C10 | 112.7° | 109.5° |
| F | C15 | F2 | 106.3° | 109.5° |
| C14 | C13 | C12 | 120.3° | 120.2° |
| C14 | C13 | H6 | 119.8° | 119.9° |
| C13 | C14 | H7 | 119.7° | 120.1° |
| F1 | C15 | C10 | 112.6° | 109.4° |
| F1 | C15 | F2 | 106.0° | 109.5° |
| C10 | C15 | F2 | 112.5° | 109.4° |
| C15 | C10 | C11 | 118.1° | 120.0° |
| C10 | C11 | C12 | 120.3° | 120.1° |
| C10 | C11 | H4 | 119.8° | 120.0° |
| C13 | C12 | C11 | 120.2° | 120.2° |
| C13 | C12 | H5 | 119.9° | 119.9° |
| C12 | C13 | H6 | 119.8° | 119.9° |
| C12 | C11 | H4 | 119.9° | 119.9° |
| C11 | C12 | H5 | 119.9° | 119.8° |
| H1 | C1 | H2 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | C4 | C2 | H10 | 180.0° | 179.9° |
| N3 | C4 | C2 | N2 | 179.6° | 0.0° |
| N3 | C4 | C2 | N1 | 0.6° | 179.7° |
| C4 | C2 | N2 | N1 | 179.8° | 179.7° |
| C4 | C2 | N2 | C3 | 179.6° | 179.7° |
| C4 | C2 | N1 | N | 179.0° | 179.7° |
| C2 | C4 | N3 | H13 | 180.0° | 180.0° |
| N2 | C2 | N1 | N | 0.8° | 0.0° |
| C2 | N2 | C3 | N | 0.5° | 0.0° |
| C2 | N2 | C3 | H3 | 179.5° | 180.0° |
| N2 | C2 | C4 | H10 | 0.4° | 179.9° |
| N1 | C2 | N2 | C3 | 0.3° | 0.0° |
| C2 | N1 | N | C3 | 1.1° | 0.0° |
| C2 | N1 | N | C1 | 174.9° | 180.0° |
| N1 | C2 | C4 | H10 | 179.4° | 0.3° |
| N2 | C3 | N | N1 | 1.0° | 0.0° |
| N2 | C3 | N | H3 | 180.0° | 180.0° |
| N2 | C3 | N | C1 | 174.4° | 180.0° |
| N1 | N | C3 | C1 | 175.4° | 180.0° |
| N1 | N | C1 | C | 62.7° | 55.0° |
| N1 | N | C1 | H1 | 57.6° | 65.0° |
| N1 | N | C1 | H2 | 177.1° | 175.0° |
| N1 | N | C3 | H3 | 179.0° | 180.0° |
| O | C | C1 | N | 7.3° | 0.0° |
| O | C | C1 | N4 | 179.8° | 180.0° |
| O | C | N4 | C5 | 0.2° | 180.0° |
| O | C | N4 | C18 | 179.8° | 0.0° |
| O | C | C1 | H1 | 112.9° | 120.0° |
| O | C | C1 | H2 | 127.5° | 120.0° |
| C3 | N | C1 | C | 112.4° | 125.0° |
| C3 | N | C1 | H1 | 127.4° | 115.0° |
| C3 | N | C1 | H2 | 7.9° | 5.0° |
| N | C1 | C | H1 | 120.2° | 120.0° |
| N | C1 | C | H2 | 120.2° | 120.0° |
| N | C1 | C | N4 | 172.9° | 180.0° |
| N | C1 | H1 | H2 | 119.3° | 120.0° |
| C1 | N | C3 | H3 | 5.6° | 0.0° |
| C1 | C | N4 | C5 | 179.6° | 0.1° |
| C1 | C | N4 | C18 | 0.4° | 180.0° |
| C | C1 | H1 | H2 | 119.4° | 120.0° |
| C | N4 | C5 | C18 | 180.0° | 180.0° |
| C | N4 | C5 | C6 | 174.0° | 179.9° |
| C | N4 | C18 | C17 | 175.3° | 179.9° |
| N4 | C | C1 | H1 | 66.9° | 60.0° |
| N4 | C | C1 | H2 | 52.7° | 60.0° |
| C | N4 | C18 | H9 | 4.8° | 0.1° |
| C | N4 | C5 | H11 | 6.0° | 0.0° |
| N4 | C5 | C6 | H11 | 180.0° | 180.0° |
| N4 | C5 | C6 | N5 | 175.1° | 180.0° |
| N4 | C5 | C6 | C17 | 4.8° | 0.0° |
| C5 | N4 | C18 | C17 | 4.8° | 0.0° |
| C5 | N4 | C18 | H9 | 175.2° | 180.0° |
| C6 | C5 | N4 | C18 | 6.1° | 0.0° |
| C5 | C6 | N5 | C17 | 179.9° | 180.0° |
| C5 | C6 | N5 | C7 | 179.7° | 179.7° |
| C5 | C6 | C17 | C18 | 2.0° | 0.0° |
| C5 | C6 | C17 | C16 | 179.6° | 180.0° |
| N4 | C18 | C17 | C6 | 1.6° | 0.0° |
| N4 | C18 | C17 | H9 | 180.0° | 180.0° |
| N4 | C18 | C17 | C16 | 176.6° | 180.0° |
| C18 | N4 | C5 | H11 | 173.9° | 180.0° |
| N5 | C6 | C17 | C18 | 177.9° | 180.0° |
| N5 | C6 | C17 | C16 | 0.5° | 0.0° |
| C6 | N5 | C7 | C8 | 0.1° | 0.7° |
| N5 | C6 | C5 | H11 | 4.9° | 0.0° |
| C6 | N5 | C7 | H12 | 179.9° | 180.0° |
| C17 | C6 | N5 | C7 | 0.2° | 0.4° |
| C6 | C17 | C18 | C16 | 178.2° | 180.0° |
| C6 | C17 | C16 | C8 | 1.2° | 0.0° |
| C6 | C17 | C16 | H8 | 178.8° | 179.7° |
| C6 | C17 | C18 | H9 | 178.4° | 180.0° |
| C17 | C6 | C5 | H11 | 175.2° | 180.0° |
| N5 | C7 | C8 | H12 | 180.0° | 179.3° |
| N5 | C7 | C8 | C16 | 0.5° | 0.6° |
| N5 | C7 | C8 | C9 | 176.5° | 179.4° |
| C18 | C17 | C16 | C8 | 176.9° | 180.0° |
| C18 | C17 | C16 | H8 | 3.1° | 0.3° |
| C17 | C16 | C8 | C7 | 1.2° | 0.3° |
| C17 | C16 | C8 | H8 | 180.0° | 179.7° |
| C17 | C16 | C8 | C9 | 175.9° | 179.7° |
| C16 | C17 | C18 | H9 | 3.4° | 0.0° |
| C7 | C8 | C16 | C9 | 177.1° | 180.0° |
| C7 | C8 | C9 | C14 | 62.9° | 121.4° |
| C7 | C8 | C9 | C10 | 118.7° | 58.9° |
| C7 | C8 | C16 | H8 | 178.8° | 180.0° |
| C16 | C8 | C9 | C14 | 114.1° | 58.5° |
| C16 | C8 | C9 | C10 | 64.3° | 121.1° |
| C16 | C8 | C7 | H12 | 179.5° | 179.9° |
| C8 | C9 | C14 | C10 | 178.6° | 179.7° |
| C8 | C9 | C14 | C13 | 178.3° | 180.0° |
| C8 | C9 | C10 | C15 | 1.4° | 0.3° |
| C8 | C9 | C10 | C11 | 178.3° | 179.7° |
| C8 | C9 | C14 | H7 | 1.7° | 0.0° |
| C9 | C8 | C16 | H8 | 4.1° | 0.0° |
| C9 | C8 | C7 | H12 | 3.4° | 0.1° |
| C9 | C14 | C13 | H7 | 180.0° | 179.9° |
| C14 | C9 | C10 | C15 | 179.8° | 180.0° |
| C14 | C9 | C10 | C11 | 0.1° | 0.6° |
| C9 | C14 | C13 | C12 | 0.2° | 0.0° |
| C9 | C14 | C13 | H6 | 179.8° | 179.9° |
| C9 | C10 | C15 | F | 50.3° | 66.1° |
| C10 | C9 | C14 | C13 | 0.3° | 0.4° |
| C9 | C10 | C15 | F1 | 69.8° | 54.0° |
| C9 | C10 | C15 | C11 | 179.7° | 179.4° |
| C9 | C10 | C15 | F2 | 170.5° | 173.9° |
| C9 | C10 | C11 | C12 | 0.0° | 0.6° |
| C9 | C10 | C11 | H4 | 179.9° | 179.6° |
| C10 | C9 | C14 | H7 | 179.7° | 179.7° |
| F | C15 | F1 | C10 | 123.8° | 120.0° |
| F | C15 | F1 | F2 | 112.8° | 120.0° |
| F | C15 | C10 | F2 | 120.2° | 120.0° |
| F | C15 | C10 | C11 | 130.0° | 113.3° |
| C14 | C13 | C12 | H6 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 0.0° | 0.0° |
| C14 | C13 | C12 | H5 | 180.0° | 180.0° |
| F1 | C15 | C10 | F2 | 119.7° | 120.0° |
| F1 | C15 | C10 | C11 | 109.9° | 126.6° |
| C15 | C10 | C11 | C12 | 179.7° | 180.0° |
| C15 | C10 | C11 | H4 | 0.3° | 0.3° |
| F2 | C15 | C10 | C11 | 9.8° | 6.7° |
| C10 | C11 | C12 | C13 | 0.1° | 0.3° |
| C10 | C11 | C12 | H4 | 180.0° | 179.8° |
| C10 | C11 | C12 | H5 | 179.9° | 179.7° |
| C13 | C12 | C11 | H5 | 180.0° | 180.0° |
| C13 | C12 | C11 | H4 | 179.9° | 180.0° |
| C12 | C13 | C14 | H7 | 179.8° | 180.0° |
| C11 | C12 | C13 | H6 | 180.0° | 180.0° |
| H4 | C11 | C12 | H5 | 0.1° | 0.0° |
| H5 | C12 | C13 | H6 | 0.0° | 0.0° |
| H6 | C13 | C14 | H7 | 0.2° | 0.0° |
| H10 | C4 | N3 | H13 | 0.0° | 0.1° |
