4FY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.55Å | |
| C1 | N3 | sing | 1.47Å | 1.50Å | |
| C2 | O4 | sing | 1.43Å | 1.49Å | |
| O4 | C6 | sing | 1.43Å | 1.50Å | |
| C6 | C5 | sing | 1.53Å | 1.56Å | |
| C5 | N3 | sing | 1.47Å | 1.48Å | |
| N3 | C18 | sing | 1.35Å | 1.36Å | |
| C18 | O19 | doub | 1.22Å | 1.24Å | |
| C18 | C11 | sing | 1.48Å | 1.55Å | |
| C11 | N10 | sing | 1.34Å | 1.33Å | Aromatic |
| C11 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| N10 | C9 | doub | 1.31Å | 1.32Å | Aromatic |
| C7 | C20 | sing | 1.47Å | 1.52Å | |
| C7 | N8 | sing | 1.37Å | 1.33Å | Aromatic |
| C20 | O22 | doub | 1.21Å | 1.23Å | |
| C20 | O21 | sing | 1.35Å | 1.24Å | |
| N8 | C9 | sing | 1.36Å | 1.36Å | Aromatic |
| C9 | C12 | sing | 1.48Å | 1.38Å | Aromatic |
| C12 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | C17 | sing | 1.40Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | H11C | sing | 1.09Å | 1.10Å | |
| C1 | H12C | sing | 1.09Å | 1.10Å | |
| C2 | H21C | sing | 1.09Å | 1.10Å | |
| C2 | H22C | sing | 1.09Å | 1.10Å | |
| C6 | H61C | sing | 1.09Å | 1.10Å | |
| C6 | H62C | sing | 1.09Å | 1.10Å | |
| C5 | H51C | sing | 1.09Å | 1.10Å | |
| C5 | H52C | sing | 1.09Å | 1.10Å | |
| N8 | H8 | sing | 0.97Å | 1.00Å | |
| O21 | H21 | sing | 0.97Å | 0.95Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | N3 | 108.6° | 108.4° |
| C1 | C2 | O4 | 109.1° | 109.2° |
| C2 | C1 | H11C | 109.7° | 109.7° |
| C2 | C1 | H12C | 110.0° | 109.6° |
| C1 | C2 | H21C | 109.6° | 109.5° |
| C1 | C2 | H22C | 109.7° | 109.5° |
| C1 | N3 | C5 | 115.8° | 118.1° |
| C1 | N3 | C18 | 122.1° | 120.9° |
| N3 | C1 | H11C | 109.7° | 109.7° |
| N3 | C1 | H12C | 109.9° | 109.7° |
| C2 | O4 | C6 | 113.6° | 114.2° |
| O4 | C2 | H21C | 109.6° | 109.5° |
| O4 | C2 | H22C | 109.7° | 109.5° |
| O4 | C6 | C5 | 112.2° | 109.2° |
| O4 | C6 | H61C | 108.6° | 109.5° |
| O4 | C6 | H62C | 108.0° | 109.6° |
| C6 | C5 | N3 | 105.5° | 108.4° |
| C5 | C6 | H61C | 108.6° | 109.5° |
| C5 | C6 | H62C | 108.0° | 109.5° |
| C6 | C5 | H51C | 110.8° | 109.7° |
| C6 | C5 | H52C | 111.7° | 109.7° |
| C5 | N3 | C18 | 121.6° | 121.0° |
| N3 | C5 | H51C | 110.8° | 109.7° |
| N3 | C5 | H52C | 111.7° | 109.7° |
| N3 | C18 | O19 | 120.8° | 120.0° |
| N3 | C18 | C11 | 117.1° | 120.0° |
| O19 | C18 | C11 | 122.1° | 120.0° |
| C18 | C11 | N10 | 120.3° | 126.2° |
| C18 | C11 | C7 | 132.0° | 126.2° |
| N10 | C11 | C7 | 107.8° | 107.6° |
| C11 | N10 | C9 | 107.4° | 109.5° |
| C11 | C7 | C20 | 127.9° | 126.9° |
| C11 | C7 | N8 | 107.7° | 106.3° |
| N10 | C9 | N8 | 110.8° | 109.3° |
| N10 | C9 | C12 | 120.3° | 125.3° |
| C20 | C7 | N8 | 124.3° | 126.8° |
| C7 | C20 | O22 | 118.0° | 120.0° |
| C7 | C20 | O21 | 121.8° | 120.0° |
| C7 | N8 | C9 | 106.3° | 107.2° |
| C7 | N8 | H8 | 126.9° | 126.4° |
| O22 | C20 | O21 | 119.9° | 120.0° |
| C20 | O21 | H21 | 109.5° | 117.0° |
| N8 | C9 | C12 | 128.7° | 125.3° |
| C9 | N8 | H8 | 126.9° | 126.4° |
| C9 | C12 | C13 | 117.6° | 120.2° |
| C9 | C12 | C17 | 121.3° | 120.1° |
| C13 | C12 | C17 | 120.8° | 119.7° |
| C12 | C13 | C14 | 121.4° | 119.9° |
| C12 | C13 | H13 | 119.3° | 120.1° |
| C12 | C17 | C16 | 117.5° | 119.8° |
| C12 | C17 | H17 | 121.2° | 120.1° |
| C13 | C14 | C15 | 117.9° | 120.1° |
| C14 | C13 | H13 | 119.3° | 120.1° |
| C13 | C14 | H14 | 121.1° | 119.9° |
| C14 | C15 | C16 | 120.4° | 120.3° |
| C15 | C14 | H14 | 121.0° | 119.9° |
| C14 | C15 | H15 | 119.8° | 119.9° |
| C15 | C16 | C17 | 121.9° | 120.1° |
| C16 | C15 | H15 | 119.8° | 119.8° |
| C15 | C16 | H16 | 119.1° | 120.0° |
| C16 | C17 | H17 | 121.2° | 120.1° |
| C17 | C16 | H16 | 119.1° | 119.9° |
| H11C | C1 | H12C | 108.8° | 109.7° |
| H21C | C2 | H22C | 109.2° | 109.6° |
| H61C | C6 | H62C | 111.6° | 109.6° |
| H51C | C5 | H52C | 106.4° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | N3 | H11C | 120.0° | 119.7° |
| C2 | C1 | N3 | H12C | 120.4° | 119.7° |
| C1 | C2 | O4 | H21C | 120.0° | 119.9° |
| C1 | C2 | O4 | H22C | 120.2° | 119.9° |
| C1 | C2 | O4 | C6 | 55.3° | 62.6° |
| C2 | C1 | N3 | C5 | 60.4° | 50.6° |
| C2 | C1 | N3 | C18 | 111.6° | 129.4° |
| C2 | C1 | H11C | H12C | 120.4° | 120.5° |
| C1 | C2 | H21C | H22C | 120.1° | 120.1° |
| N3 | C1 | C2 | O4 | 0.0° | 52.3° |
| C1 | N3 | C5 | C6 | 59.3° | 50.6° |
| C1 | N3 | C5 | C18 | 172.0° | 180.0° |
| C1 | N3 | C18 | O19 | 175.5° | 173.3° |
| C1 | N3 | C18 | C11 | 0.9° | 6.7° |
| N3 | C1 | H11C | H12C | 120.3° | 120.6° |
| N3 | C1 | C2 | H21C | 120.0° | 172.2° |
| N3 | C1 | C2 | H22C | 120.2° | 67.6° |
| C1 | N3 | C5 | H51C | 179.3° | 170.3° |
| C1 | N3 | C5 | H52C | 62.3° | 69.1° |
| C2 | O4 | C6 | C5 | 56.4° | 62.6° |
| O4 | C2 | C1 | H11C | 120.0° | 172.1° |
| O4 | C2 | C1 | H12C | 120.3° | 67.4° |
| O4 | C2 | H21C | H22C | 120.2° | 120.2° |
| C2 | O4 | C6 | H61C | 176.4° | 57.3° |
| C2 | O4 | C6 | H62C | 62.5° | 177.5° |
| O4 | C6 | C5 | H61C | 120.0° | 119.9° |
| O4 | C6 | C5 | H62C | 118.8° | 120.0° |
| O4 | C6 | C5 | N3 | 0.7° | 52.3° |
| C6 | O4 | C2 | H21C | 175.3° | 177.5° |
| C6 | O4 | C2 | H22C | 64.8° | 57.3° |
| O4 | C6 | H61C | H62C | 118.9° | 120.2° |
| O4 | C6 | C5 | H51C | 120.8° | 172.0° |
| O4 | C6 | C5 | H52C | 120.8° | 67.4° |
| C6 | C5 | N3 | H51C | 120.0° | 119.7° |
| C6 | C5 | N3 | H52C | 121.5° | 119.7° |
| C6 | C5 | N3 | C18 | 112.8° | 129.4° |
| C5 | C6 | H61C | H62C | 118.9° | 120.1° |
| C6 | C5 | H51C | H52C | 121.6° | 120.5° |
| C5 | N3 | C18 | O19 | 3.9° | 6.7° |
| C5 | N3 | C18 | C11 | 172.4° | 173.3° |
| C5 | N3 | C1 | H11C | 59.6° | 170.3° |
| C5 | N3 | C1 | H12C | 179.3° | 69.1° |
| N3 | C5 | C6 | H61C | 119.3° | 67.6° |
| N3 | C5 | C6 | H62C | 119.6° | 172.3° |
| N3 | C5 | H51C | H52C | 121.6° | 120.6° |
| N3 | C18 | O19 | C11 | 176.2° | 180.0° |
| N3 | C18 | C11 | N10 | 57.4° | 6.2° |
| N3 | C18 | C11 | C7 | 122.1° | 173.7° |
| C18 | N3 | C1 | H11C | 128.4° | 9.7° |
| C18 | N3 | C1 | H12C | 8.7° | 110.9° |
| C18 | N3 | C5 | H51C | 7.3° | 9.7° |
| C18 | N3 | C5 | H52C | 125.7° | 110.9° |
| O19 | C18 | C11 | N10 | 118.9° | 173.8° |
| O19 | C18 | C11 | C7 | 61.6° | 6.4° |
| C18 | C11 | N10 | C7 | 179.7° | 179.9° |
| C18 | C11 | N10 | C9 | 179.0° | 179.9° |
| C18 | C11 | C7 | C20 | 1.8° | 0.0° |
| C18 | C11 | C7 | N8 | 180.0° | 179.9° |
| N10 | C11 | C7 | C20 | 177.8° | 179.9° |
| N10 | C11 | C7 | N8 | 0.4° | 0.0° |
| C11 | N10 | C9 | N8 | 1.9° | 0.3° |
| C11 | N10 | C9 | C12 | 176.3° | 180.0° |
| C7 | C11 | N10 | C9 | 1.3° | 0.2° |
| C11 | C7 | C20 | N8 | 177.9° | 179.8° |
| C11 | C7 | C20 | O22 | 159.2° | 0.2° |
| C11 | C7 | C20 | O21 | 14.5° | 179.8° |
| C11 | C7 | N8 | C9 | 0.7° | 0.2° |
| C11 | C7 | N8 | H8 | 179.3° | 179.8° |
| N10 | C9 | N8 | C7 | 1.6° | 0.3° |
| N10 | C9 | N8 | C12 | 173.8° | 179.7° |
| N10 | C9 | C12 | C13 | 144.0° | 0.1° |
| N10 | C9 | C12 | C17 | 29.9° | 179.4° |
| N10 | C9 | N8 | H8 | 178.4° | 179.7° |
| C7 | C20 | O22 | O21 | 173.8° | 179.9° |
| C20 | C7 | N8 | C9 | 179.0° | 180.0° |
| C20 | C7 | N8 | H8 | 1.0° | 0.0° |
| C7 | C20 | O21 | H21 | 173.5° | 180.0° |
| N8 | C7 | C20 | O22 | 18.8° | 180.0° |
| N8 | C7 | C20 | O21 | 167.6° | 0.0° |
| C7 | N8 | C9 | H8 | 180.0° | 180.0° |
| C7 | N8 | C9 | C12 | 175.4° | 180.0° |
| O22 | C20 | O21 | H21 | 0.0° | 0.1° |
| N8 | C9 | C12 | C13 | 29.4° | 179.7° |
| N8 | C9 | C12 | C17 | 156.7° | 0.2° |
| C9 | C12 | C13 | C17 | 173.9° | 179.5° |
| C9 | C12 | C13 | C14 | 177.9° | 180.0° |
| C9 | C12 | C17 | C16 | 176.5° | 180.0° |
| C12 | C9 | N8 | H8 | 4.5° | 0.1° |
| C9 | C12 | C13 | H13 | 2.1° | 0.2° |
| C9 | C12 | C17 | H17 | 3.5° | 0.2° |
| C12 | C13 | C14 | H13 | 180.0° | 179.8° |
| C12 | C13 | C14 | C15 | 2.5° | 0.3° |
| C13 | C12 | C17 | C16 | 2.8° | 0.5° |
| C13 | C12 | C17 | H17 | 177.2° | 179.7° |
| C12 | C13 | C14 | H14 | 177.5° | 179.8° |
| C17 | C12 | C13 | C14 | 4.0° | 0.5° |
| C12 | C17 | C16 | C15 | 0.3° | 0.2° |
| C12 | C17 | C16 | H17 | 180.0° | 179.9° |
| C17 | C12 | C13 | H13 | 176.0° | 179.7° |
| C12 | C17 | C16 | H16 | 179.6° | 179.8° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.0° | 0.0° |
| C13 | C14 | C15 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 1.1° | 0.1° |
| C15 | C14 | C13 | H13 | 177.5° | 179.9° |
| C14 | C15 | C16 | H16 | 179.0° | 180.0° |
| C15 | C16 | C17 | H16 | 180.0° | 179.9° |
| C15 | C16 | C17 | H17 | 179.7° | 180.0° |
| C16 | C15 | C14 | H14 | 180.0° | 179.9° |
| C17 | C16 | C15 | H15 | 178.9° | 180.0° |
| H11C | C1 | C2 | H21C | 120.0° | 68.0° |
| H11C | C1 | C2 | H22C | 0.2° | 52.1° |
| H12C | C1 | C2 | H21C | 0.4° | 52.5° |
| H12C | C1 | C2 | H22C | 119.5° | 172.6° |
| H61C | C6 | C5 | H51C | 0.8° | 52.1° |
| H61C | C6 | C5 | H52C | 119.2° | 172.7° |
| H62C | C6 | C5 | H51C | 120.4° | 68.0° |
| H62C | C6 | C5 | H52C | 2.0° | 52.6° |
| H13 | C13 | C14 | H14 | 2.4° | 0.0° |
| H17 | C17 | C16 | H16 | 0.4° | 0.1° |
| H14 | C14 | C15 | H15 | 0.0° | 0.0° |
| H15 | C15 | C16 | H16 | 1.0° | 0.0° |
