1XB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL2 | C25 | sing | 1.74Å | 1.73Å | |
| C27 | C25 | doub | 1.38Å | 1.38Å | Aromatic |
| C27 | C28 | sing | 1.38Å | 1.38Å | Aromatic |
| C25 | C24 | sing | 1.39Å | 1.38Å | Aromatic |
| C28 | C22 | doub | 1.39Å | 1.38Å | Aromatic |
| C24 | C23 | doub | 1.38Å | 1.38Å | Aromatic |
| N18 | C17 | sing | 1.35Å | 1.37Å | |
| C22 | C23 | sing | 1.39Å | 1.38Å | Aromatic |
| C22 | C21 | sing | 1.48Å | 1.48Å | |
| C17 | O19 | doub | 1.21Å | 1.22Å | |
| C17 | C16 | sing | 1.51Å | 1.50Å | |
| N20 | C21 | doub | 1.29Å | 1.31Å | |
| N20 | C14 | sing | 1.46Å | 1.46Å | |
| C21 | C5 | sing | 1.48Å | 1.46Å | |
| C16 | C14 | sing | 1.53Å | 1.51Å | |
| C4 | C3 | sing | 1.51Å | 1.48Å | |
| C14 | C9 | sing | 1.50Å | 1.48Å | |
| C5 | C3 | sing | 1.40Å | 1.43Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C2 | doub | 1.32Å | 1.38Å | Aromatic |
| C9 | O10 | sing | 1.33Å | 1.37Å | Aromatic |
| C9 | C8 | doub | 1.37Å | 1.37Å | Aromatic |
| O10 | N11 | sing | 1.21Å | 1.40Å | Aromatic |
| C6 | C8 | sing | 1.47Å | 1.39Å | |
| C6 | S7 | sing | 1.76Å | 1.71Å | Aromatic |
| C8 | C12 | sing | 1.41Å | 1.42Å | Aromatic |
| N11 | C12 | doub | 1.31Å | 1.34Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.48Å | |
| C2 | S7 | sing | 1.76Å | 1.72Å | Aromatic |
| C12 | C13 | sing | 1.51Å | 1.47Å | |
| C23 | H1 | sing | 1.08Å | 1.08Å | |
| C28 | H2 | sing | 1.08Å | 1.08Å | |
| C24 | H3 | sing | 1.08Å | 1.08Å | |
| C27 | H4 | sing | 1.08Å | 1.08Å | |
| C14 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| N18 | H17 | sing | 0.97Å | 1.00Å | |
| N18 | H18 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL2 | C25 | C27 | 120.6° | 119.9° |
| CL2 | C25 | C24 | 118.7° | 119.9° |
| C25 | C27 | C28 | 121.0° | 120.2° |
| C27 | C25 | C24 | 120.7° | 120.2° |
| C25 | C27 | H4 | 119.5° | 119.9° |
| C27 | C28 | C22 | 118.4° | 119.9° |
| C27 | C28 | H2 | 120.8° | 120.1° |
| C28 | C27 | H4 | 119.5° | 119.9° |
| C25 | C24 | C23 | 118.1° | 120.1° |
| C25 | C24 | H3 | 120.9° | 119.9° |
| C28 | C22 | C23 | 120.4° | 119.8° |
| C28 | C22 | C21 | 120.7° | 120.1° |
| C22 | C28 | H2 | 120.8° | 120.0° |
| C24 | C23 | C22 | 121.3° | 119.9° |
| C24 | C23 | H1 | 119.4° | 120.0° |
| C23 | C24 | H3 | 120.9° | 120.0° |
| N18 | C17 | O19 | 124.1° | 120.0° |
| N18 | C17 | C16 | 111.6° | 120.0° |
| C17 | N18 | H17 | 120.0° | 120.0° |
| C17 | N18 | H18 | 120.0° | 120.0° |
| C23 | C22 | C21 | 118.9° | 120.1° |
| C22 | C23 | H1 | 119.3° | 120.1° |
| C22 | C21 | N20 | 117.8° | 116.7° |
| C22 | C21 | C5 | 115.6° | 116.7° |
| O19 | C17 | C16 | 124.2° | 120.0° |
| C17 | C16 | C14 | 109.6° | 109.5° |
| C17 | C16 | H15 | 109.4° | 109.5° |
| C17 | C16 | H16 | 109.4° | 109.4° |
| C21 | N20 | C14 | 117.1° | 123.4° |
| N20 | C21 | C5 | 126.5° | 126.7° |
| N20 | C14 | C16 | 107.9° | 109.5° |
| N20 | C14 | C9 | 104.6° | 109.4° |
| N20 | C14 | H5 | 110.5° | 109.4° |
| C21 | C5 | C3 | 126.2° | 123.9° |
| C21 | C5 | C6 | 122.6° | 123.8° |
| C16 | C14 | C9 | 113.4° | 109.5° |
| C16 | C14 | H5 | 109.9° | 109.5° |
| C14 | C16 | H15 | 109.5° | 109.5° |
| C14 | C16 | H16 | 109.4° | 109.4° |
| C4 | C3 | C5 | 125.0° | 121.9° |
| C4 | C3 | C2 | 122.9° | 122.0° |
| C3 | C4 | H6 | 109.5° | 109.5° |
| C3 | C4 | H7 | 109.5° | 109.5° |
| C3 | C4 | H8 | 109.5° | 109.4° |
| C14 | C9 | O10 | 123.3° | 129.4° |
| C14 | C9 | C8 | 128.2° | 124.6° |
| C9 | C14 | H5 | 110.3° | 109.5° |
| C3 | C5 | C6 | 111.2° | 112.2° |
| C5 | C3 | C2 | 112.0° | 116.1° |
| C5 | C6 | C8 | 123.4° | 123.7° |
| C5 | C6 | S7 | 113.0° | 109.8° |
| C3 | C2 | C1 | 129.2° | 124.8° |
| C3 | C2 | S7 | 112.3° | 110.5° |
| O10 | C9 | C8 | 108.5° | 106.0° |
| C9 | O10 | N11 | 108.8° | 111.6° |
| C9 | C8 | C6 | 118.6° | 124.2° |
| C9 | C8 | C12 | 106.3° | 104.6° |
| O10 | N11 | C12 | 107.0° | 112.1° |
| C8 | C6 | S7 | 123.4° | 126.5° |
| C6 | C8 | C12 | 135.1° | 131.2° |
| C6 | S7 | C2 | 91.4° | 91.4° |
| C8 | C12 | N11 | 109.4° | 105.6° |
| C8 | C12 | C13 | 129.9° | 127.2° |
| N11 | C12 | C13 | 120.8° | 127.2° |
| C1 | C2 | S7 | 118.5° | 124.7° |
| C2 | C1 | H12 | 109.5° | 109.5° |
| C2 | C1 | H13 | 109.5° | 109.5° |
| C2 | C1 | H14 | 109.5° | 109.4° |
| C12 | C13 | H9 | 109.5° | 109.5° |
| C12 | C13 | H10 | 109.5° | 109.4° |
| C12 | C13 | H11 | 109.5° | 109.4° |
| H6 | C4 | H7 | 109.5° | 109.4° |
| H6 | C4 | H8 | 109.5° | 109.5° |
| H7 | C4 | H8 | 109.4° | 109.5° |
| H9 | C13 | H10 | 109.4° | 109.5° |
| H9 | C13 | H11 | 109.5° | 109.5° |
| H10 | C13 | H11 | 109.5° | 109.5° |
| H12 | C1 | H13 | 109.5° | 109.5° |
| H12 | C1 | H14 | 109.5° | 109.5° |
| H13 | C1 | H14 | 109.4° | 109.4° |
| H15 | C16 | H16 | 109.5° | 109.5° |
| H17 | N18 | H18 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL2 | C25 | C27 | C24 | 179.9° | 179.7° |
| CL2 | C25 | C27 | C28 | 179.7° | 180.0° |
| CL2 | C25 | C24 | C23 | 179.9° | 179.7° |
| CL2 | C25 | C24 | H3 | 0.1° | 0.2° |
| CL2 | C25 | C27 | H4 | 0.3° | 0.3° |
| C25 | C27 | C28 | H4 | 180.0° | 179.7° |
| C25 | C27 | C28 | C22 | 0.1° | 0.3° |
| C27 | C25 | C24 | C23 | 0.0° | 0.0° |
| C25 | C27 | C28 | H2 | 179.9° | 179.7° |
| C27 | C25 | C24 | H3 | 180.0° | 179.9° |
| C28 | C27 | C25 | C24 | 0.4° | 0.3° |
| C27 | C28 | C22 | H2 | 180.0° | 179.9° |
| C27 | C28 | C22 | C23 | 0.6° | 0.0° |
| C27 | C28 | C22 | C21 | 178.9° | 180.0° |
| C25 | C24 | C23 | H3 | 180.0° | 179.9° |
| C25 | C24 | C23 | C22 | 0.7° | 0.3° |
| C25 | C24 | C23 | H1 | 179.3° | 180.0° |
| C24 | C25 | C27 | H4 | 179.6° | 180.0° |
| C28 | C22 | C23 | C24 | 1.0° | 0.3° |
| C28 | C22 | C23 | C21 | 178.4° | 180.0° |
| C28 | C22 | C21 | N20 | 31.1° | 145.8° |
| C28 | C22 | C21 | C5 | 153.9° | 34.3° |
| C28 | C22 | C23 | H1 | 179.0° | 180.0° |
| C22 | C28 | C27 | H4 | 179.9° | 180.0° |
| C24 | C23 | C22 | H1 | 180.0° | 179.7° |
| C24 | C23 | C22 | C21 | 179.4° | 179.7° |
| N18 | C17 | O19 | C16 | 179.3° | 180.0° |
| N18 | C17 | C16 | C14 | 155.9° | 180.0° |
| N18 | C17 | C16 | H15 | 84.0° | 60.0° |
| N18 | C17 | C16 | H16 | 35.9° | 60.0° |
| C17 | N18 | H17 | H18 | 180.0° | 179.9° |
| C23 | C22 | C21 | N20 | 147.2° | 34.2° |
| C23 | C22 | C21 | C5 | 27.8° | 145.8° |
| C23 | C22 | C28 | H2 | 179.4° | 180.0° |
| C22 | C23 | C24 | H3 | 179.3° | 179.8° |
| C22 | C21 | N20 | C5 | 174.4° | 180.0° |
| C22 | C21 | N20 | C14 | 176.6° | 174.7° |
| C22 | C21 | C5 | C3 | 50.8° | 35.4° |
| C22 | C21 | C5 | C6 | 127.4° | 142.4° |
| C21 | C22 | C23 | H1 | 0.6° | 0.0° |
| C21 | C22 | C28 | H2 | 1.0° | 0.1° |
| O19 | C17 | C16 | C14 | 24.6° | 0.1° |
| O19 | C17 | C16 | H15 | 95.4° | 120.0° |
| O19 | C17 | C16 | H16 | 144.6° | 120.0° |
| O19 | C17 | N18 | H17 | 0.0° | 0.0° |
| O19 | C17 | N18 | H18 | 180.0° | 180.0° |
| C17 | C16 | C14 | N20 | 63.2° | 65.0° |
| C17 | C16 | C14 | H15 | 120.0° | 120.0° |
| C17 | C16 | C14 | H16 | 120.0° | 120.0° |
| C17 | C16 | C14 | C9 | 178.7° | 175.0° |
| C17 | C16 | C14 | H5 | 57.4° | 55.0° |
| C17 | C16 | H15 | H16 | 119.9° | 120.0° |
| C16 | C17 | N18 | H17 | 179.4° | 179.9° |
| C16 | C17 | N18 | H18 | 0.6° | 0.0° |
| C21 | N20 | C14 | C16 | 171.8° | 55.9° |
| C21 | N20 | C14 | C9 | 67.1° | 64.1° |
| N20 | C21 | C5 | C3 | 134.7° | 144.5° |
| N20 | C21 | C5 | C6 | 47.1° | 37.6° |
| C21 | N20 | C14 | H5 | 51.6° | 176.0° |
| C14 | N20 | C21 | C5 | 2.2° | 5.2° |
| N20 | C14 | C16 | C9 | 115.4° | 120.0° |
| N20 | C14 | C16 | H5 | 120.6° | 120.0° |
| N20 | C14 | C9 | H5 | 118.9° | 119.9° |
| N20 | C14 | C9 | O10 | 111.6° | 120.4° |
| N20 | C14 | C9 | C8 | 66.7° | 58.9° |
| N20 | C14 | C16 | H15 | 176.8° | 175.0° |
| N20 | C14 | C16 | H16 | 56.8° | 55.0° |
| C21 | C5 | C3 | C4 | 2.6° | 3.8° |
| C21 | C5 | C3 | C6 | 178.4° | 178.1° |
| C21 | C5 | C3 | C2 | 179.4° | 176.2° |
| C21 | C5 | C6 | C8 | 6.0° | 4.6° |
| C21 | C5 | C6 | S7 | 179.1° | 175.8° |
| C16 | C14 | C9 | H5 | 123.7° | 120.0° |
| C16 | C14 | C9 | O10 | 5.8° | 119.6° |
| C16 | C14 | C9 | C8 | 175.9° | 61.1° |
| C14 | C16 | H15 | H16 | 120.0° | 120.0° |
| C4 | C3 | C5 | C2 | 178.1° | 180.0° |
| C4 | C3 | C5 | C6 | 179.1° | 178.2° |
| C4 | C3 | C2 | C1 | 1.5° | 0.6° |
| C4 | C3 | C2 | S7 | 179.0° | 179.5° |
| C3 | C4 | H6 | H7 | 120.0° | 120.0° |
| C3 | C4 | H6 | H8 | 120.0° | 120.0° |
| C3 | C4 | H7 | H8 | 120.0° | 120.0° |
| C14 | C9 | O10 | C8 | 178.6° | 179.4° |
| C14 | C9 | O10 | N11 | 179.7° | 178.8° |
| C14 | C9 | C8 | C6 | 2.9° | 1.5° |
| C14 | C9 | C8 | C12 | 179.5° | 178.9° |
| C9 | C14 | C16 | H15 | 61.3° | 55.0° |
| C9 | C14 | C16 | H16 | 58.6° | 65.0° |
| C3 | C5 | C6 | C8 | 175.6° | 177.4° |
| C3 | C5 | C6 | S7 | 0.7° | 2.2° |
| C5 | C3 | C2 | C1 | 179.6° | 179.4° |
| C5 | C3 | C2 | S7 | 0.8° | 0.6° |
| C5 | C3 | C4 | H6 | 88.9° | 95.2° |
| C5 | C3 | C4 | H7 | 151.1° | 144.9° |
| C5 | C3 | C4 | H8 | 31.1° | 24.9° |
| C6 | C5 | C3 | C2 | 1.0° | 1.9° |
| C5 | C6 | C8 | C9 | 37.9° | 33.2° |
| C5 | C6 | C8 | S7 | 174.4° | 179.5° |
| C5 | C6 | C8 | C12 | 145.4° | 147.4° |
| C5 | C6 | S7 | C2 | 0.2° | 1.6° |
| C3 | C2 | S7 | C6 | 0.4° | 0.6° |
| C3 | C2 | C1 | S7 | 179.5° | 180.0° |
| C2 | C3 | C4 | H6 | 89.0° | 84.8° |
| C2 | C3 | C4 | H7 | 31.1° | 35.2° |
| C2 | C3 | C4 | H8 | 151.0° | 155.1° |
| C3 | C2 | C1 | H12 | 179.5° | 90.0° |
| C3 | C2 | C1 | H13 | 59.5° | 150.0° |
| C3 | C2 | C1 | H14 | 60.5° | 30.1° |
| O10 | C9 | C8 | C6 | 178.5° | 179.0° |
| O10 | C9 | C8 | C12 | 1.0° | 0.5° |
| C9 | O10 | N11 | C12 | 0.7° | 0.3° |
| O10 | C9 | C14 | H5 | 129.5° | 0.5° |
| C8 | C9 | O10 | N11 | 1.0° | 0.6° |
| C9 | C8 | C6 | C12 | 176.7° | 179.4° |
| C9 | C8 | C6 | S7 | 136.5° | 146.4° |
| C9 | C8 | C12 | N11 | 0.6° | 0.3° |
| C9 | C8 | C12 | C13 | 179.3° | 179.6° |
| C8 | C9 | C14 | H5 | 52.2° | 178.8° |
| O10 | N11 | C12 | C8 | 0.1° | 0.0° |
| O10 | N11 | C12 | C13 | 180.0° | 180.0° |
| C6 | C8 | C12 | N11 | 177.5° | 179.1° |
| C8 | C6 | S7 | C2 | 175.1° | 177.9° |
| C6 | C8 | C12 | C13 | 2.3° | 0.9° |
| S7 | C6 | C8 | C12 | 40.2° | 33.1° |
| C6 | S7 | C2 | C1 | 180.0° | 179.4° |
| C8 | C12 | N11 | C13 | 179.9° | 180.0° |
| C8 | C12 | C13 | H9 | 179.9° | 90.0° |
| C8 | C12 | C13 | H10 | 60.2° | 150.0° |
| C8 | C12 | C13 | H11 | 59.9° | 30.0° |
| N11 | C12 | C13 | H9 | 0.0° | 90.0° |
| N11 | C12 | C13 | H10 | 120.0° | 30.0° |
| N11 | C12 | C13 | H11 | 120.0° | 150.0° |
| C2 | C1 | H12 | H13 | 120.0° | 120.0° |
| C2 | C1 | H12 | H14 | 120.0° | 120.0° |
| C2 | C1 | H13 | H14 | 120.0° | 119.9° |
| S7 | C2 | C1 | H12 | 0.0° | 90.0° |
| S7 | C2 | C1 | H13 | 120.0° | 30.1° |
| S7 | C2 | C1 | H14 | 120.0° | 150.0° |
| C12 | C13 | H9 | H10 | 120.0° | 120.0° |
| C12 | C13 | H9 | H11 | 120.0° | 119.9° |
| C12 | C13 | H10 | H11 | 120.0° | 120.0° |
| H1 | C23 | C24 | H3 | 0.7° | 0.0° |
| H2 | C28 | C27 | H4 | 0.1° | 0.1° |
| H5 | C14 | C16 | H15 | 62.6° | 65.0° |
| H5 | C14 | C16 | H16 | 177.4° | 175.0° |
| H6 | C4 | H7 | H8 | 120.0° | 120.0° |
| H9 | C13 | H10 | H11 | 120.0° | 120.1° |
| H12 | C1 | H13 | H14 | 120.0° | 120.0° |
