3LL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N25 | C26 | doub | 1.32Å | 1.32Å | Aromatic |
| N25 | C24 | sing | 1.32Å | 1.34Å | Aromatic |
| C26 | C27 | sing | 1.38Å | 1.40Å | Aromatic |
| F29 | C24 | sing | 1.35Å | 1.33Å | |
| C24 | C15 | doub | 1.40Å | 1.40Å | Aromatic |
| C27 | C28 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C28 | sing | 1.40Å | 1.39Å | Aromatic |
| C15 | C1 | sing | 1.48Å | 1.40Å | |
| N21 | C19 | sing | 1.37Å | 1.35Å | |
| C1 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C19 | N20 | doub | 1.30Å | 1.34Å | |
| C19 | O18 | sing | 1.35Å | 1.38Å | |
| C6 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| N20 | C10 | sing | 1.47Å | 1.50Å | |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| O18 | C17 | sing | 1.44Å | 1.47Å | |
| C5 | C10 | sing | 1.50Å | 1.53Å | |
| C5 | C4 | doub | 1.39Å | 1.41Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C17 | sing | 1.54Å | 1.53Å | |
| C10 | C9 | sing | 1.50Å | 1.54Å | |
| C4 | O7 | sing | 1.35Å | 1.38Å | |
| C9 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C9 | C8 | sing | 1.39Å | 1.41Å | Aromatic |
| O7 | C8 | sing | 1.35Å | 1.36Å | |
| C14 | C13 | sing | 1.40Å | 1.39Å | Aromatic |
| C8 | N11 | doub | 1.33Å | 1.34Å | Aromatic |
| C13 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C16 | sing | 1.43Å | 1.42Å | |
| N11 | C12 | sing | 1.32Å | 1.32Å | Aromatic |
| C16 | C22 | trip | 1.17Å | 1.21Å | |
| C33 | C23 | sing | 1.53Å | 1.55Å | |
| C22 | C23 | sing | 1.47Å | 1.46Å | |
| C23 | C30 | sing | 1.53Å | 1.51Å | |
| C23 | C32 | sing | 1.53Å | 1.52Å | |
| C30 | O31 | sing | 1.43Å | 1.45Å | |
| C32 | O31 | sing | 1.43Å | 1.45Å | |
| C14 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C12 | H3 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C30 | H5 | sing | 1.09Å | 1.10Å | |
| C30 | H6 | sing | 1.09Å | 1.10Å | |
| C32 | H7 | sing | 1.09Å | 1.10Å | |
| C32 | H8 | sing | 1.09Å | 1.10Å | |
| C33 | H9 | sing | 1.09Å | 1.10Å | |
| C33 | H10 | sing | 1.09Å | 1.10Å | |
| C33 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| N21 | H14 | sing | 0.97Å | 1.00Å | |
| N21 | H15 | sing | 0.97Å | 1.00Å | |
| C2 | H16 | sing | 1.08Å | 1.08Å | |
| C28 | H17 | sing | 1.08Å | 1.08Å | |
| C27 | H18 | sing | 1.08Å | 1.08Å | |
| C26 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C26 | N25 | C24 | 119.9° | 121.9° |
| N25 | C26 | C27 | 121.2° | 121.1° |
| N25 | C26 | H19 | 119.4° | 119.5° |
| N25 | C24 | F29 | 117.8° | 119.8° |
| N25 | C24 | C15 | 122.0° | 120.5° |
| C26 | C27 | C28 | 120.2° | 119.3° |
| C26 | C27 | H18 | 119.9° | 120.4° |
| C27 | C26 | H19 | 119.4° | 119.4° |
| F29 | C24 | C15 | 120.2° | 119.7° |
| C24 | C15 | C28 | 118.6° | 118.9° |
| C24 | C15 | C1 | 121.1° | 120.6° |
| C27 | C28 | C15 | 118.0° | 118.3° |
| C27 | C28 | H17 | 121.0° | 120.8° |
| C28 | C27 | H18 | 119.9° | 120.3° |
| C28 | C15 | C1 | 120.2° | 120.6° |
| C15 | C28 | H17 | 121.0° | 120.8° |
| C15 | C1 | C6 | 120.7° | 120.1° |
| C15 | C1 | C2 | 120.5° | 120.1° |
| N21 | C19 | N20 | 125.3° | 123.1° |
| N21 | C19 | O18 | 122.1° | 123.1° |
| C19 | N21 | H14 | 120.0° | 120.0° |
| C19 | N21 | H15 | 120.0° | 120.0° |
| C6 | C1 | C2 | 118.9° | 119.8° |
| C1 | C6 | C5 | 121.2° | 120.2° |
| C1 | C6 | H2 | 119.4° | 119.9° |
| C1 | C2 | C3 | 120.4° | 119.9° |
| C1 | C2 | H16 | 119.8° | 120.0° |
| N20 | C19 | O18 | 112.6° | 113.8° |
| C19 | N20 | C10 | 110.4° | 108.2° |
| C19 | O18 | C17 | 108.1° | 107.8° |
| C6 | C5 | C10 | 119.4° | 119.7° |
| C6 | C5 | C4 | 119.4° | 120.0° |
| C5 | C6 | H2 | 119.4° | 119.9° |
| N20 | C10 | C5 | 112.6° | 110.9° |
| N20 | C10 | C17 | 102.2° | 102.6° |
| N20 | C10 | C9 | 109.3° | 111.0° |
| C2 | C3 | C4 | 121.2° | 120.4° |
| C2 | C3 | H4 | 119.4° | 119.8° |
| C3 | C2 | H16 | 119.8° | 120.1° |
| O18 | C17 | C10 | 106.3° | 101.2° |
| O18 | C17 | H12 | 110.3° | 111.1° |
| O18 | C17 | H13 | 110.3° | 111.1° |
| C10 | C5 | C4 | 121.2° | 120.3° |
| C5 | C10 | C17 | 110.9° | 110.3° |
| C5 | C10 | C9 | 110.0° | 111.5° |
| C5 | C4 | C3 | 118.9° | 119.9° |
| C5 | C4 | O7 | 124.1° | 121.0° |
| C3 | C4 | O7 | 117.0° | 119.2° |
| C4 | C3 | H4 | 119.4° | 119.9° |
| C17 | C10 | C9 | 111.6° | 110.3° |
| C10 | C17 | H12 | 110.3° | 111.0° |
| C10 | C17 | H13 | 110.3° | 111.1° |
| C10 | C9 | C14 | 118.8° | 119.9° |
| C10 | C9 | C8 | 122.4° | 120.6° |
| C4 | O7 | C8 | 119.2° | 120.6° |
| C14 | C9 | C8 | 118.7° | 119.5° |
| C9 | C14 | C13 | 118.9° | 118.5° |
| C9 | C14 | H1 | 120.5° | 120.8° |
| C9 | C8 | O7 | 123.0° | 120.6° |
| C9 | C8 | N11 | 120.2° | 120.4° |
| O7 | C8 | N11 | 116.7° | 119.0° |
| C14 | C13 | C12 | 119.5° | 118.8° |
| C14 | C13 | C16 | 121.8° | 120.6° |
| C13 | C14 | H1 | 120.5° | 120.7° |
| C8 | N11 | C12 | 121.8° | 122.2° |
| C12 | C13 | C16 | 118.7° | 120.6° |
| C13 | C12 | N11 | 120.8° | 120.7° |
| C13 | C12 | H3 | 119.6° | 119.6° |
| C13 | C16 | C22 | 178.6° | 180.0° |
| N11 | C12 | H3 | 119.6° | 119.7° |
| C16 | C22 | C23 | 179.1° | 180.0° |
| C33 | C23 | C22 | 115.2° | 113.6° |
| C33 | C23 | C30 | 114.6° | 114.6° |
| C33 | C23 | C32 | 112.5° | 114.6° |
| C23 | C33 | H9 | 109.5° | 109.4° |
| C23 | C33 | H10 | 109.5° | 109.4° |
| C23 | C33 | H11 | 109.5° | 109.5° |
| C22 | C23 | C30 | 115.0° | 114.6° |
| C22 | C23 | C32 | 108.6° | 114.6° |
| C30 | C23 | C32 | 87.7° | 81.3° |
| C23 | C30 | O31 | 89.9° | 88.4° |
| C23 | C30 | H5 | 114.1° | 113.4° |
| C23 | C30 | H6 | 114.1° | 113.4° |
| C23 | C32 | O31 | 89.5° | 88.4° |
| C23 | C32 | H7 | 114.2° | 113.4° |
| C23 | C32 | H8 | 114.2° | 113.4° |
| C30 | O31 | C32 | 92.8° | 88.3° |
| O31 | C30 | H5 | 114.1° | 113.4° |
| O31 | C30 | H6 | 114.1° | 113.4° |
| O31 | C32 | H7 | 114.2° | 113.4° |
| O31 | C32 | H8 | 114.2° | 113.4° |
| H5 | C30 | H6 | 109.4° | 112.6° |
| H7 | C32 | H8 | 109.5° | 112.7° |
| H9 | C33 | H10 | 109.5° | 109.5° |
| H9 | C33 | H11 | 109.4° | 109.5° |
| H10 | C33 | H11 | 109.5° | 109.5° |
| H12 | C17 | H13 | 109.4° | 110.9° |
| H14 | N21 | H15 | 120.1° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N25 | C26 | C27 | H19 | 180.0° | 180.0° |
| C26 | N25 | C24 | F29 | 179.1° | 180.0° |
| C26 | N25 | C24 | C15 | 1.2° | 0.6° |
| N25 | C26 | C27 | C28 | 0.2° | 0.0° |
| N25 | C26 | C27 | H18 | 179.9° | 179.9° |
| C24 | N25 | C26 | C27 | 1.0° | 0.3° |
| N25 | C24 | F29 | C15 | 177.9° | 179.4° |
| N25 | C24 | C15 | C28 | 0.6° | 0.6° |
| N25 | C24 | C15 | C1 | 180.0° | 179.7° |
| C24 | N25 | C26 | H19 | 179.0° | 179.8° |
| C26 | C27 | C28 | H18 | 180.0° | 179.9° |
| C26 | C27 | C28 | C15 | 0.5° | 0.0° |
| C26 | C27 | C28 | H17 | 179.6° | 180.0° |
| F29 | C24 | C15 | C28 | 178.4° | 180.0° |
| F29 | C24 | C15 | C1 | 2.2° | 0.3° |
| C24 | C15 | C28 | C27 | 0.3° | 0.3° |
| C24 | C15 | C28 | C1 | 179.5° | 179.7° |
| C24 | C15 | C1 | C6 | 57.6° | 50.3° |
| C24 | C15 | C1 | C2 | 122.5° | 129.5° |
| C24 | C15 | C28 | H17 | 179.8° | 179.8° |
| C27 | C28 | C15 | H17 | 180.0° | 179.9° |
| C27 | C28 | C15 | C1 | 179.2° | 180.0° |
| C28 | C27 | C26 | H19 | 179.8° | 180.0° |
| C28 | C15 | C1 | C6 | 121.9° | 130.0° |
| C28 | C15 | C1 | C2 | 58.1° | 50.2° |
| C15 | C28 | C27 | H18 | 179.5° | 179.9° |
| C15 | C1 | C6 | C2 | 179.9° | 179.7° |
| C15 | C1 | C6 | C5 | 179.5° | 179.9° |
| C15 | C1 | C2 | C3 | 179.3° | 180.0° |
| C15 | C1 | C6 | H2 | 0.5° | 0.0° |
| C15 | C1 | C2 | H16 | 0.7° | 0.1° |
| C1 | C15 | C28 | H17 | 0.8° | 0.0° |
| N21 | C19 | N20 | O18 | 179.7° | 180.0° |
| N21 | C19 | N20 | C10 | 178.6° | 179.5° |
| N21 | C19 | O18 | C17 | 175.0° | 163.0° |
| C19 | N21 | H14 | H15 | 180.0° | 180.0° |
| C1 | C6 | C5 | H2 | 180.0° | 180.0° |
| C6 | C1 | C2 | C3 | 0.8° | 0.2° |
| C1 | C6 | C5 | C10 | 179.7° | 180.0° |
| C1 | C6 | C5 | C4 | 0.3° | 0.0° |
| C6 | C1 | C2 | H16 | 179.2° | 179.9° |
| C2 | C1 | C6 | C5 | 0.6° | 0.2° |
| C1 | C2 | C3 | H16 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.7° | 0.0° |
| C2 | C1 | C6 | H2 | 179.4° | 179.8° |
| C1 | C2 | C3 | H4 | 179.3° | 180.0° |
| N20 | C19 | O18 | C17 | 5.3° | 17.0° |
| C19 | N20 | C10 | C5 | 116.6° | 132.4° |
| C19 | N20 | C10 | C17 | 2.5° | 14.7° |
| C19 | N20 | C10 | C9 | 120.9° | 103.1° |
| N20 | C19 | N21 | H14 | 0.0° | 0.0° |
| N20 | C19 | N21 | H15 | 180.0° | 180.0° |
| O18 | C19 | N20 | C10 | 1.6° | 0.5° |
| C19 | O18 | C17 | C10 | 6.6° | 24.3° |
| C19 | O18 | C17 | H12 | 112.9° | 93.7° |
| C19 | O18 | C17 | H13 | 126.1° | 142.3° |
| O18 | C19 | N21 | H14 | 179.7° | 180.0° |
| O18 | C19 | N21 | H15 | 0.3° | 0.0° |
| C6 | C5 | C10 | N20 | 56.8° | 38.7° |
| C6 | C5 | C10 | C4 | 179.4° | 179.9° |
| C6 | C5 | C4 | C3 | 0.2° | 0.2° |
| C6 | C5 | C10 | C17 | 57.1° | 74.2° |
| C6 | C5 | C10 | C9 | 178.9° | 162.9° |
| C6 | C5 | C4 | O7 | 179.8° | 179.9° |
| N20 | C10 | C17 | O18 | 5.4° | 23.0° |
| N20 | C10 | C5 | C17 | 113.9° | 112.9° |
| N20 | C10 | C5 | C9 | 122.1° | 124.2° |
| N20 | C10 | C5 | C4 | 123.8° | 141.2° |
| N20 | C10 | C17 | C9 | 116.7° | 118.3° |
| N20 | C10 | C9 | C14 | 54.4° | 38.8° |
| N20 | C10 | C9 | C8 | 126.0° | 141.1° |
| N20 | C10 | C17 | H12 | 114.1° | 95.0° |
| N20 | C10 | C17 | H13 | 124.9° | 141.1° |
| C2 | C3 | C4 | C5 | 0.5° | 0.2° |
| C2 | C3 | C4 | H4 | 180.0° | 179.9° |
| C2 | C3 | C4 | O7 | 179.5° | 179.9° |
| O18 | C17 | C10 | C5 | 114.9° | 141.1° |
| O18 | C17 | C10 | H12 | 119.5° | 118.0° |
| O18 | C17 | C10 | H13 | 119.5° | 118.1° |
| O18 | C17 | C10 | C9 | 122.1° | 95.3° |
| O18 | C17 | H12 | H13 | 121.5° | 124.2° |
| C10 | C5 | C4 | C3 | 179.6° | 179.9° |
| C5 | C10 | C17 | C9 | 123.0° | 123.6° |
| C10 | C5 | C4 | O7 | 0.4° | 0.1° |
| C5 | C10 | C9 | C14 | 178.6° | 162.9° |
| C5 | C10 | C9 | C8 | 1.9° | 17.0° |
| C10 | C5 | C6 | H2 | 0.3° | 0.1° |
| C5 | C10 | C17 | H12 | 125.6° | 23.1° |
| C5 | C10 | C17 | H13 | 4.6° | 100.8° |
| C5 | C4 | C3 | O7 | 180.0° | 179.7° |
| C4 | C5 | C10 | C17 | 122.3° | 105.8° |
| C4 | C5 | C10 | C9 | 1.7° | 17.1° |
| C5 | C4 | O7 | C8 | 1.0° | 19.8° |
| C4 | C5 | C6 | H2 | 179.7° | 180.0° |
| C5 | C4 | C3 | H4 | 179.6° | 179.8° |
| C3 | C4 | O7 | C8 | 179.0° | 160.4° |
| C4 | C3 | C2 | H16 | 179.3° | 180.0° |
| C17 | C10 | C9 | C14 | 57.9° | 74.3° |
| C17 | C10 | C9 | C8 | 121.6° | 105.8° |
| C10 | C17 | H12 | H13 | 121.5° | 124.0° |
| C10 | C9 | C14 | C8 | 179.6° | 179.9° |
| C10 | C9 | C8 | O7 | 0.8° | 0.3° |
| C10 | C9 | C14 | C13 | 179.8° | 179.9° |
| C10 | C9 | C8 | N11 | 178.9° | 179.9° |
| C10 | C9 | C14 | H1 | 0.2° | 0.1° |
| C9 | C10 | C17 | H12 | 2.6° | 146.7° |
| C9 | C10 | C17 | H13 | 118.4° | 22.8° |
| C4 | O7 | C8 | C9 | 0.8° | 19.9° |
| C4 | O7 | C8 | N11 | 177.4° | 160.3° |
| O7 | C4 | C3 | H4 | 0.5° | 0.0° |
| C14 | C9 | C8 | O7 | 179.7° | 179.8° |
| C9 | C14 | C13 | H1 | 180.0° | 180.0° |
| C14 | C9 | C8 | N11 | 1.5° | 0.0° |
| C9 | C14 | C13 | C12 | 0.5° | 0.0° |
| C9 | C14 | C13 | C16 | 179.8° | 180.0° |
| C9 | C8 | O7 | N11 | 178.2° | 179.8° |
| C8 | C9 | C14 | C13 | 0.6° | 0.0° |
| C9 | C8 | N11 | C12 | 1.4° | 0.0° |
| C8 | C9 | C14 | H1 | 179.4° | 180.0° |
| O7 | C8 | N11 | C12 | 179.6° | 179.8° |
| C14 | C13 | C12 | C16 | 179.3° | 179.9° |
| C14 | C13 | C12 | N11 | 0.7° | 0.0° |
| C14 | C13 | C16 | C22 | 178.3° | 52.4° |
| C14 | C13 | C12 | H3 | 179.3° | 179.9° |
| C8 | N11 | C12 | C13 | 0.2° | 0.0° |
| C8 | N11 | C12 | H3 | 179.8° | 180.0° |
| C13 | C12 | N11 | H3 | 180.0° | 180.0° |
| C12 | C13 | C16 | C22 | 2.4° | 127.7° |
| C12 | C13 | C14 | H1 | 179.5° | 180.0° |
| C16 | C13 | C12 | N11 | 180.0° | 180.0° |
| C13 | C16 | C22 | C23 | 106.7° | 137.0° |
| C16 | C13 | C14 | H1 | 0.2° | 0.0° |
| C16 | C13 | C12 | H3 | 0.0° | 0.0° |
| C16 | C22 | C23 | C33 | 98.0° | 125.0° |
| C16 | C22 | C23 | C30 | 125.4° | 9.3° |
| C16 | C22 | C23 | C32 | 29.1° | 100.8° |
| C33 | C23 | C22 | C30 | 136.6° | 134.3° |
| C33 | C23 | C22 | C32 | 127.1° | 134.3° |
| C33 | C23 | C30 | C32 | 113.7° | 113.1° |
| C33 | C23 | C30 | O31 | 116.2° | 86.6° |
| C33 | C23 | C32 | O31 | 118.2° | 86.6° |
| C33 | C23 | C30 | H5 | 127.2° | 28.3° |
| C33 | C23 | C30 | H6 | 0.3° | 158.4° |
| C33 | C23 | C32 | H7 | 1.8° | 158.5° |
| C33 | C23 | C32 | H8 | 125.3° | 28.3° |
| C23 | C33 | H9 | H10 | 120.0° | 119.9° |
| C23 | C33 | H9 | H11 | 120.0° | 120.0° |
| C23 | C33 | H10 | H11 | 120.0° | 120.0° |
| C22 | C23 | C30 | C32 | 109.4° | 113.1° |
| C22 | C23 | C30 | O31 | 106.9° | 139.6° |
| C22 | C23 | C32 | O31 | 113.1° | 139.6° |
| C22 | C23 | C30 | H5 | 9.6° | 105.5° |
| C22 | C23 | C30 | H6 | 136.5° | 24.6° |
| C22 | C23 | C32 | H7 | 130.4° | 24.7° |
| C22 | C23 | C32 | H8 | 3.4° | 105.5° |
| C22 | C23 | C33 | H9 | 180.0° | 74.2° |
| C22 | C23 | C33 | H10 | 60.0° | 45.7° |
| C22 | C23 | C33 | H11 | 60.0° | 165.7° |
| C23 | C30 | O31 | H5 | 116.6° | 114.9° |
| C23 | C30 | O31 | H6 | 116.6° | 114.9° |
| C30 | C23 | C32 | O31 | 2.5° | 26.5° |
| C23 | C30 | H5 | H6 | 129.3° | 130.5° |
| C30 | C23 | C32 | H7 | 114.0° | 88.4° |
| C30 | C23 | C32 | H8 | 119.0° | 141.4° |
| C30 | C23 | C33 | H9 | 43.2° | 60.0° |
| C30 | C23 | C33 | H10 | 76.8° | 180.0° |
| C30 | C23 | C33 | H11 | 163.2° | 60.0° |
| C23 | C32 | O31 | H7 | 116.5° | 114.9° |
| C23 | C32 | O31 | H8 | 116.4° | 114.9° |
| C32 | C23 | C30 | H5 | 119.1° | 141.4° |
| C32 | C23 | C30 | H6 | 114.0° | 88.5° |
| C23 | C32 | H7 | H8 | 129.4° | 130.6° |
| C32 | C23 | C33 | H9 | 54.9° | 151.5° |
| C32 | C23 | C33 | H10 | 174.9° | 88.6° |
| C32 | C23 | C33 | H11 | 65.1° | 31.4° |
| O31 | C30 | H5 | H6 | 129.3° | 130.5° |
| C30 | O31 | C32 | H7 | 113.9° | 86.7° |
| C30 | O31 | C32 | H8 | 119.0° | 143.1° |
| C32 | O31 | C30 | H5 | 119.2° | 143.0° |
| C32 | O31 | C30 | H6 | 114.0° | 86.8° |
| O31 | C32 | H7 | H8 | 129.5° | 130.5° |
| H4 | C3 | C2 | H16 | 0.7° | 0.1° |
| H9 | C33 | H10 | H11 | 120.0° | 120.1° |
| H17 | C28 | C27 | H18 | 0.5° | 0.0° |
| H18 | C27 | C26 | H19 | 0.1° | 0.0° |
