6YL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C21 | N20 | sing | 1.46Å | 1.46Å | |
| C29 | N26 | sing | 1.47Å | 1.45Å | |
| N20 | C22 | sing | 1.46Å | 1.47Å | |
| N20 | C17 | sing | 1.35Å | 1.43Å | |
| O19 | C17 | doub | 1.21Å | 1.23Å | |
| N26 | N25 | sing | 1.40Å | 1.34Å | Aromatic |
| N26 | C27 | sing | 1.35Å | 1.35Å | Aromatic |
| N25 | C24 | doub | 1.31Å | 1.34Å | Aromatic |
| C17 | C10 | sing | 1.48Å | 1.50Å | |
| C27 | C23 | doub | 1.36Å | 1.39Å | Aromatic |
| C24 | C28 | sing | 1.51Å | 1.49Å | |
| C24 | C23 | sing | 1.41Å | 1.45Å | Aromatic |
| C23 | C5 | sing | 1.49Å | 1.48Å | |
| C10 | C11 | doub | 1.40Å | 1.43Å | Aromatic |
| C10 | C9 | sing | 1.40Å | 1.45Å | Aromatic |
| C15 | C8 | sing | 1.53Å | 1.54Å | |
| C8 | C9 | sing | 1.51Å | 1.54Å | |
| C8 | O7 | sing | 1.43Å | 1.45Å | |
| C6 | C5 | doub | 1.40Å | 1.43Å | Aromatic |
| C6 | C1 | sing | 1.39Å | 1.43Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.41Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.41Å | Aromatic |
| C9 | C14 | doub | 1.38Å | 1.44Å | Aromatic |
| O7 | C1 | sing | 1.36Å | 1.39Å | |
| C1 | C2 | doub | 1.40Å | 1.42Å | Aromatic |
| C4 | N3 | doub | 1.32Å | 1.38Å | Aromatic |
| C2 | N3 | sing | 1.32Å | 1.38Å | Aromatic |
| C2 | N18 | sing | 1.39Å | 1.41Å | |
| C12 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.41Å | Aromatic |
| C13 | F16 | sing | 1.35Å | 1.33Å | |
| C11 | H1 | sing | 1.08Å | 1.08Å | |
| C12 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C14 | H4 | sing | 1.08Å | 1.08Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C27 | H6 | sing | 1.08Å | 1.08Å | |
| C28 | H7 | sing | 1.09Å | 1.10Å | |
| C28 | H8 | sing | 1.09Å | 1.10Å | |
| C28 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C29 | H13 | sing | 1.09Å | 1.10Å | |
| C29 | H14 | sing | 1.09Å | 1.10Å | |
| C29 | H15 | sing | 1.09Å | 1.10Å | |
| C21 | H16 | sing | 1.09Å | 1.10Å | |
| C21 | H17 | sing | 1.09Å | 1.10Å | |
| C21 | H18 | sing | 1.09Å | 1.10Å | |
| C22 | H19 | sing | 1.09Å | 1.10Å | |
| C22 | H20 | sing | 1.09Å | 1.10Å | |
| C22 | H21 | sing | 1.09Å | 1.10Å | |
| C8 | H22 | sing | 1.09Å | 1.10Å | |
| N18 | H23 | sing | 0.97Å | 1.00Å | |
| N18 | H24 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | N20 | C22 | 114.3° | 120.0° |
| C21 | N20 | C17 | 118.9° | 120.0° |
| N20 | C21 | H16 | 109.5° | 109.5° |
| N20 | C21 | H17 | 109.5° | 109.5° |
| N20 | C21 | H18 | 109.5° | 109.5° |
| C29 | N26 | N25 | 119.8° | 125.9° |
| C29 | N26 | C27 | 126.4° | 125.9° |
| N26 | C29 | H13 | 109.5° | 109.4° |
| N26 | C29 | H14 | 109.5° | 109.5° |
| N26 | C29 | H15 | 109.5° | 109.5° |
| C22 | N20 | C17 | 126.8° | 120.0° |
| N20 | C22 | H19 | 109.5° | 109.5° |
| N20 | C22 | H20 | 109.5° | 109.5° |
| N20 | C22 | H21 | 109.5° | 109.5° |
| N20 | C17 | O19 | 124.9° | 120.0° |
| N20 | C17 | C10 | 119.3° | 120.0° |
| O19 | C17 | C10 | 115.8° | 120.0° |
| N25 | N26 | C27 | 113.9° | 108.2° |
| N26 | N25 | C24 | 104.3° | 108.6° |
| N26 | C27 | C23 | 107.4° | 107.6° |
| N26 | C27 | H6 | 126.3° | 126.2° |
| N25 | C24 | C28 | 117.0° | 126.0° |
| N25 | C24 | C23 | 111.9° | 108.0° |
| C17 | C10 | C11 | 114.2° | 120.1° |
| C17 | C10 | C9 | 124.9° | 120.1° |
| C27 | C23 | C24 | 102.6° | 107.6° |
| C27 | C23 | C5 | 122.5° | 126.2° |
| C23 | C27 | H6 | 126.3° | 126.2° |
| C28 | C24 | C23 | 131.1° | 126.0° |
| C24 | C28 | H7 | 109.5° | 109.5° |
| C24 | C28 | H8 | 109.4° | 109.5° |
| C24 | C28 | H9 | 109.5° | 109.5° |
| C24 | C23 | C5 | 134.9° | 126.2° |
| C23 | C5 | C6 | 121.8° | 120.4° |
| C23 | C5 | C4 | 123.2° | 120.4° |
| C11 | C10 | C9 | 120.9° | 119.8° |
| C10 | C11 | C12 | 120.1° | 119.9° |
| C10 | C11 | H1 | 119.9° | 120.1° |
| C10 | C9 | C8 | 124.9° | 120.0° |
| C10 | C9 | C14 | 116.7° | 119.9° |
| C15 | C8 | C9 | 111.6° | 109.5° |
| C15 | C8 | O7 | 104.5° | 109.4° |
| C8 | C15 | H10 | 109.5° | 109.4° |
| C8 | C15 | H11 | 109.5° | 109.5° |
| C8 | C15 | H12 | 109.5° | 109.5° |
| C15 | C8 | H22 | 109.2° | 109.5° |
| C9 | C8 | O7 | 111.8° | 109.5° |
| C8 | C9 | C14 | 118.5° | 120.1° |
| C9 | C8 | H22 | 109.2° | 109.5° |
| C8 | O7 | C1 | 123.9° | 117.0° |
| O7 | C8 | H22 | 110.5° | 109.5° |
| C5 | C6 | C1 | 122.9° | 118.4° |
| C6 | C5 | C4 | 114.9° | 119.1° |
| C5 | C6 | H3 | 118.6° | 120.8° |
| C6 | C1 | O7 | 127.4° | 120.4° |
| C6 | C1 | C2 | 117.2° | 119.1° |
| C1 | C6 | H3 | 118.6° | 120.8° |
| C5 | C4 | N3 | 124.3° | 120.8° |
| C5 | C4 | H5 | 117.8° | 119.6° |
| C11 | C12 | C13 | 119.6° | 120.1° |
| C12 | C11 | H1 | 119.9° | 120.0° |
| C11 | C12 | H2 | 120.2° | 120.0° |
| C9 | C14 | C13 | 121.3° | 120.1° |
| C9 | C14 | H4 | 119.3° | 120.0° |
| O7 | C1 | C2 | 115.4° | 120.4° |
| C1 | C2 | N3 | 121.3° | 120.8° |
| C1 | C2 | N18 | 119.9° | 119.6° |
| C4 | N3 | C2 | 119.3° | 121.8° |
| N3 | C4 | H5 | 117.8° | 119.6° |
| N3 | C2 | N18 | 118.7° | 119.6° |
| C2 | N18 | H23 | 109.5° | 120.0° |
| C2 | N18 | H24 | 109.4° | 120.0° |
| C12 | C13 | C14 | 121.4° | 120.2° |
| C12 | C13 | F16 | 119.6° | 119.9° |
| C13 | C12 | H2 | 120.2° | 119.9° |
| C14 | C13 | F16 | 119.0° | 119.9° |
| C13 | C14 | H4 | 119.4° | 119.9° |
| H7 | C28 | H8 | 109.4° | 109.4° |
| H7 | C28 | H9 | 109.5° | 109.4° |
| H8 | C28 | H9 | 109.5° | 109.5° |
| H10 | C15 | H11 | 109.5° | 109.5° |
| H10 | C15 | H12 | 109.5° | 109.5° |
| H11 | C15 | H12 | 109.4° | 109.4° |
| H13 | C29 | H14 | 109.5° | 109.5° |
| H13 | C29 | H15 | 109.4° | 109.5° |
| H14 | C29 | H15 | 109.5° | 109.5° |
| H16 | C21 | H17 | 109.4° | 109.4° |
| H16 | C21 | H18 | 109.4° | 109.5° |
| H17 | C21 | H18 | 109.5° | 109.4° |
| H19 | C22 | H20 | 109.5° | 109.5° |
| H19 | C22 | H21 | 109.5° | 109.5° |
| H20 | C22 | H21 | 109.5° | 109.5° |
| H23 | N18 | H24 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C21 | N20 | C22 | C17 | 179.6° | 179.9° |
| C21 | N20 | C17 | O19 | 0.4° | 5.1° |
| C21 | N20 | C17 | C10 | 179.1° | 175.0° |
| N20 | C21 | H16 | H17 | 120.0° | 120.0° |
| N20 | C21 | H16 | H18 | 120.0° | 120.1° |
| N20 | C21 | H17 | H18 | 120.0° | 120.0° |
| C21 | N20 | C22 | H19 | 180.0° | 95.2° |
| C21 | N20 | C22 | H20 | 60.0° | 144.8° |
| C21 | N20 | C22 | H21 | 60.0° | 24.8° |
| C29 | N26 | N25 | C27 | 180.0° | 179.6° |
| C29 | N26 | N25 | C24 | 180.0° | 180.0° |
| C29 | N26 | C27 | C23 | 180.0° | 180.0° |
| C29 | N26 | C27 | H6 | 0.0° | 0.2° |
| N26 | C29 | H13 | H14 | 120.0° | 120.0° |
| N26 | C29 | H13 | H15 | 120.0° | 120.0° |
| N26 | C29 | H14 | H15 | 120.0° | 120.0° |
| C22 | N20 | C17 | O19 | 179.9° | 175.0° |
| C22 | N20 | C17 | C10 | 0.4° | 4.9° |
| C22 | N20 | C21 | H16 | 180.0° | 0.0° |
| C22 | N20 | C21 | H17 | 60.0° | 120.0° |
| C22 | N20 | C21 | H18 | 60.0° | 120.1° |
| N20 | C22 | H19 | H20 | 120.0° | 120.0° |
| N20 | C22 | H19 | H21 | 120.0° | 120.0° |
| N20 | C22 | H20 | H21 | 120.0° | 120.0° |
| N20 | C17 | O19 | C10 | 179.5° | 179.9° |
| N20 | C17 | C10 | C11 | 92.1° | 53.3° |
| N20 | C17 | C10 | C9 | 88.0° | 126.7° |
| C17 | N20 | C21 | H16 | 0.4° | 179.9° |
| C17 | N20 | C21 | H17 | 119.6° | 60.0° |
| C17 | N20 | C21 | H18 | 120.4° | 60.0° |
| C17 | N20 | C22 | H19 | 0.4° | 84.8° |
| C17 | N20 | C22 | H20 | 120.4° | 35.1° |
| C17 | N20 | C22 | H21 | 119.6° | 155.1° |
| O19 | C17 | C10 | C11 | 87.4° | 126.6° |
| O19 | C17 | C10 | C9 | 92.5° | 53.3° |
| N25 | N26 | C27 | C23 | 0.0° | 0.3° |
| N26 | N25 | C24 | C28 | 179.9° | 179.7° |
| N26 | N25 | C24 | C23 | 0.0° | 0.2° |
| N25 | N26 | C27 | H6 | 180.0° | 179.9° |
| N25 | N26 | C29 | H13 | 0.0° | 90.0° |
| N25 | N26 | C29 | H14 | 120.0° | 150.0° |
| N25 | N26 | C29 | H15 | 120.0° | 30.0° |
| C27 | N26 | N25 | C24 | 0.0° | 0.3° |
| N26 | C27 | C23 | H6 | 180.0° | 179.8° |
| N26 | C27 | C23 | C24 | 0.0° | 0.2° |
| N26 | C27 | C23 | C5 | 179.9° | 179.8° |
| C27 | N26 | C29 | H13 | 180.0° | 90.4° |
| C27 | N26 | C29 | H14 | 60.0° | 29.6° |
| C27 | N26 | C29 | H15 | 60.0° | 149.6° |
| N25 | C24 | C23 | C27 | 0.0° | 0.0° |
| N25 | C24 | C28 | C23 | 179.9° | 179.9° |
| N25 | C24 | C23 | C5 | 179.8° | 180.0° |
| N25 | C24 | C28 | H7 | 0.0° | 89.9° |
| N25 | C24 | C28 | H8 | 120.0° | 30.1° |
| N25 | C24 | C28 | H9 | 120.0° | 150.1° |
| C17 | C10 | C11 | C9 | 179.9° | 180.0° |
| C17 | C10 | C9 | C8 | 0.3° | 0.1° |
| C17 | C10 | C11 | C12 | 180.0° | 180.0° |
| C17 | C10 | C9 | C14 | 180.0° | 180.0° |
| C17 | C10 | C11 | H1 | 0.0° | 0.2° |
| C27 | C23 | C24 | C28 | 179.9° | 180.0° |
| C27 | C23 | C24 | C5 | 179.8° | 180.0° |
| C27 | C23 | C5 | C6 | 18.1° | 50.0° |
| C27 | C23 | C5 | C4 | 161.5° | 130.0° |
| C28 | C24 | C23 | C5 | 0.0° | 0.1° |
| C24 | C28 | H7 | H8 | 120.0° | 120.0° |
| C24 | C28 | H7 | H9 | 120.0° | 120.1° |
| C24 | C28 | H8 | H9 | 120.0° | 120.0° |
| C24 | C23 | C5 | C6 | 162.0° | 130.0° |
| C24 | C23 | C5 | C4 | 18.3° | 50.0° |
| C24 | C23 | C27 | H6 | 180.0° | 180.0° |
| C23 | C24 | C28 | H7 | 179.9° | 90.0° |
| C23 | C24 | C28 | H8 | 60.1° | 150.0° |
| C23 | C24 | C28 | H9 | 59.9° | 30.0° |
| C23 | C5 | C6 | C4 | 179.7° | 180.0° |
| C23 | C5 | C6 | C1 | 179.8° | 179.9° |
| C23 | C5 | C4 | N3 | 179.8° | 180.0° |
| C23 | C5 | C6 | H3 | 0.2° | 0.3° |
| C23 | C5 | C4 | H5 | 0.2° | 0.0° |
| C5 | C23 | C27 | H6 | 0.1° | 0.0° |
| C11 | C10 | C9 | C8 | 179.6° | 180.0° |
| C10 | C11 | C12 | H1 | 180.0° | 179.7° |
| C11 | C10 | C9 | C14 | 0.1° | 0.0° |
| C10 | C11 | C12 | C13 | 0.0° | 0.3° |
| C10 | C11 | C12 | H2 | 180.0° | 179.7° |
| C10 | C9 | C8 | C15 | 110.3° | 84.5° |
| C10 | C9 | C8 | C14 | 179.7° | 180.0° |
| C10 | C9 | C8 | O7 | 133.1° | 155.5° |
| C9 | C10 | C11 | C12 | 0.1° | 0.0° |
| C10 | C9 | C14 | C13 | 0.0° | 0.3° |
| C9 | C10 | C11 | H1 | 179.9° | 179.7° |
| C10 | C9 | C14 | H4 | 180.0° | 179.7° |
| C10 | C9 | C8 | H22 | 10.6° | 35.5° |
| C15 | C8 | C9 | O7 | 116.7° | 120.0° |
| C15 | C8 | C9 | H22 | 120.8° | 120.0° |
| C15 | C8 | O7 | H22 | 117.4° | 120.0° |
| C15 | C8 | C9 | C14 | 70.1° | 95.4° |
| C15 | C8 | O7 | C1 | 160.9° | 85.1° |
| C8 | C15 | H10 | H11 | 120.0° | 120.0° |
| C8 | C15 | H10 | H12 | 120.0° | 120.0° |
| C8 | C15 | H11 | H12 | 120.0° | 120.0° |
| C9 | C8 | O7 | H22 | 121.8° | 120.0° |
| C9 | C8 | O7 | C1 | 78.2° | 154.9° |
| C8 | C9 | C14 | C13 | 179.7° | 179.7° |
| C8 | C9 | C14 | H4 | 0.3° | 0.3° |
| C9 | C8 | C15 | H10 | 180.0° | 60.0° |
| C9 | C8 | C15 | H11 | 60.0° | 60.0° |
| C9 | C8 | C15 | H12 | 60.0° | 180.0° |
| C8 | O7 | C1 | C6 | 0.2° | 5.5° |
| O7 | C8 | C9 | C14 | 46.6° | 24.5° |
| C8 | O7 | C1 | C2 | 179.5° | 174.6° |
| O7 | C8 | C15 | H10 | 59.0° | 180.0° |
| O7 | C8 | C15 | H11 | 179.0° | 60.0° |
| O7 | C8 | C15 | H12 | 61.0° | 60.0° |
| C5 | C6 | C1 | H3 | 180.0° | 179.8° |
| C5 | C6 | C1 | O7 | 179.6° | 179.9° |
| C5 | C6 | C1 | C2 | 0.0° | 0.0° |
| C6 | C5 | C4 | N3 | 0.1° | 0.0° |
| C6 | C5 | C4 | H5 | 179.9° | 180.0° |
| C1 | C6 | C5 | C4 | 0.1° | 0.0° |
| C6 | C1 | O7 | C2 | 179.6° | 179.9° |
| C6 | C1 | C2 | N3 | 0.1° | 0.0° |
| C6 | C1 | C2 | N18 | 179.9° | 180.0° |
| C5 | C4 | N3 | H5 | 180.0° | 179.9° |
| C5 | C4 | N3 | C2 | 0.1° | 0.0° |
| C4 | C5 | C6 | H3 | 179.9° | 179.7° |
| C11 | C12 | C13 | H2 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.1° | 0.6° |
| C11 | C12 | C13 | F16 | 179.9° | 180.0° |
| C9 | C14 | C13 | C12 | 0.1° | 0.6° |
| C9 | C14 | C13 | H4 | 180.0° | 179.4° |
| C9 | C14 | C13 | F16 | 180.0° | 180.0° |
| C14 | C9 | C8 | H22 | 169.1° | 144.6° |
| O7 | C1 | C2 | N3 | 179.6° | 179.9° |
| O7 | C1 | C2 | N18 | 0.2° | 0.1° |
| O7 | C1 | C6 | H3 | 0.4° | 0.2° |
| C1 | O7 | C8 | H22 | 43.5° | 34.9° |
| C1 | C2 | N3 | C4 | 0.0° | 0.0° |
| C1 | C2 | N3 | N18 | 179.9° | 180.0° |
| C2 | C1 | C6 | H3 | 180.0° | 179.7° |
| C1 | C2 | N18 | H23 | 179.8° | 0.0° |
| C1 | C2 | N18 | H24 | 60.2° | 180.0° |
| C4 | N3 | C2 | N18 | 179.9° | 180.0° |
| C2 | N3 | C4 | H5 | 179.9° | 179.9° |
| N3 | C2 | N18 | H23 | 0.0° | 180.0° |
| N3 | C2 | N18 | H24 | 120.0° | 0.0° |
| C2 | N18 | H23 | H24 | 120.0° | 180.0° |
| C12 | C13 | C14 | F16 | 179.9° | 179.4° |
| C13 | C12 | C11 | H1 | 180.0° | 180.0° |
| C12 | C13 | C14 | H4 | 179.9° | 180.0° |
| C14 | C13 | C12 | H2 | 179.9° | 179.4° |
| F16 | C13 | C12 | H2 | 0.0° | 0.0° |
| F16 | C13 | C14 | H4 | 0.0° | 0.6° |
| H1 | C11 | C12 | H2 | 0.0° | 0.0° |
| H7 | C28 | H8 | H9 | 120.0° | 119.9° |
| H10 | C15 | H11 | H12 | 120.0° | 120.0° |
| H10 | C15 | C8 | H22 | 59.2° | 60.0° |
| H11 | C15 | C8 | H22 | 60.8° | 180.0° |
| H12 | C15 | C8 | H22 | 179.3° | 60.0° |
| H13 | C29 | H14 | H15 | 120.0° | 120.0° |
| H16 | C21 | H17 | H18 | 119.9° | 120.0° |
| H19 | C22 | H20 | H21 | 120.0° | 120.0° |
