579
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C23 | O2 | sing | 1.43Å | 1.43Å | |
| C23 | C22 | sing | 1.53Å | 1.52Å | |
| O2 | C25 | sing | 1.43Å | 1.43Å | |
| C26 | C5 | sing | 1.51Å | 1.50Å | |
| C22 | N21 | sing | 1.47Å | 1.46Å | |
| C25 | C24 | sing | 1.53Å | 1.53Å | |
| C5 | N6 | sing | 1.34Å | 1.34Å | Aromatic |
| C5 | C4 | doub | 1.39Å | 1.48Å | Aromatic |
| N6 | C7 | sing | 1.38Å | 1.35Å | Aromatic |
| O28 | C27 | doub | 1.21Å | 1.22Å | |
| O9 | C8 | doub | 1.22Å | 1.21Å | |
| N21 | C24 | sing | 1.47Å | 1.46Å | |
| N21 | S18 | sing | 1.66Å | 1.52Å | |
| C4 | C27 | sing | 1.47Å | 1.48Å | |
| C4 | C3 | sing | 1.42Å | 1.40Å | Aromatic |
| C27 | C29 | sing | 1.51Å | 1.50Å | |
| O19 | S18 | doub | 1.42Å | 1.44Å | |
| C7 | C8 | sing | 1.47Å | 1.49Å | |
| C7 | C3 | doub | 1.36Å | 1.49Å | Aromatic |
| C8 | N10 | sing | 1.35Å | 1.34Å | |
| C3 | C2 | sing | 1.51Å | 1.52Å | |
| S18 | C13 | sing | 1.76Å | 1.64Å | |
| S18 | O20 | doub | 1.42Å | 1.45Å | |
| C12 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.42Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.53Å | 1.50Å | |
| N10 | C11 | sing | 1.40Å | 1.38Å | |
| C11 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | F1 | sing | 1.35Å | 1.35Å | |
| C14 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| C16 | H8 | sing | 1.08Å | 1.08Å | |
| C22 | H9 | sing | 1.09Å | 1.10Å | |
| C22 | H10 | sing | 1.09Å | 1.10Å | |
| C23 | H11 | sing | 1.09Å | 1.10Å | |
| C23 | H12 | sing | 1.09Å | 1.10Å | |
| C24 | H13 | sing | 1.09Å | 1.10Å | |
| C24 | H14 | sing | 1.09Å | 1.10Å | |
| C25 | H15 | sing | 1.09Å | 1.10Å | |
| C25 | H16 | sing | 1.09Å | 1.10Å | |
| C26 | H17 | sing | 1.09Å | 1.10Å | |
| C26 | H18 | sing | 1.09Å | 1.10Å | |
| C26 | H19 | sing | 1.09Å | 1.10Å | |
| C29 | H20 | sing | 1.09Å | 1.10Å | |
| C29 | H21 | sing | 1.09Å | 1.10Å | |
| C29 | H22 | sing | 1.09Å | 1.10Å | |
| N6 | H23 | sing | 0.97Å | 1.00Å | |
| N10 | H24 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C23 | C22 | 109.2° | 109.3° |
| C23 | O2 | C25 | 110.3° | 114.2° |
| O2 | C23 | H11 | 109.5° | 109.5° |
| O2 | C23 | H12 | 109.6° | 109.5° |
| C23 | C22 | N21 | 109.5° | 108.4° |
| C23 | C22 | H9 | 109.5° | 109.6° |
| C23 | C22 | H10 | 109.5° | 109.7° |
| C22 | C23 | H11 | 109.6° | 109.5° |
| C22 | C23 | H12 | 109.5° | 109.5° |
| O2 | C25 | C24 | 111.5° | 109.2° |
| O2 | C25 | H15 | 109.0° | 109.6° |
| O2 | C25 | H16 | 108.9° | 109.5° |
| C26 | C5 | N6 | 125.3° | 125.8° |
| C26 | C5 | C4 | 128.0° | 125.8° |
| C5 | C26 | H17 | 109.5° | 109.5° |
| C5 | C26 | H18 | 109.5° | 109.5° |
| C5 | C26 | H19 | 109.5° | 109.5° |
| C22 | N21 | C24 | 122.3° | 118.0° |
| C22 | N21 | S18 | 118.7° | 121.0° |
| N21 | C22 | H9 | 109.4° | 109.7° |
| N21 | C22 | H10 | 109.4° | 109.7° |
| C25 | C24 | N21 | 109.3° | 108.4° |
| C25 | C24 | H13 | 109.5° | 109.7° |
| C25 | C24 | H14 | 109.5° | 109.7° |
| C24 | C25 | H15 | 109.0° | 109.5° |
| C24 | C25 | H16 | 109.0° | 109.5° |
| N6 | C5 | C4 | 106.7° | 108.4° |
| C5 | N6 | C7 | 111.4° | 109.3° |
| C5 | N6 | H23 | 124.3° | 125.3° |
| C5 | C4 | C27 | 122.1° | 126.5° |
| C5 | C4 | C3 | 109.1° | 106.9° |
| N6 | C7 | C8 | 121.8° | 125.8° |
| N6 | C7 | C3 | 109.9° | 108.4° |
| C7 | N6 | H23 | 124.3° | 125.4° |
| O28 | C27 | C4 | 121.8° | 120.0° |
| O28 | C27 | C29 | 120.6° | 120.0° |
| O9 | C8 | C7 | 112.4° | 120.0° |
| O9 | C8 | N10 | 121.6° | 120.0° |
| C24 | N21 | S18 | 118.9° | 121.0° |
| N21 | C24 | H13 | 109.5° | 109.7° |
| N21 | C24 | H14 | 109.5° | 109.7° |
| N21 | S18 | O19 | 112.3° | 106.4° |
| N21 | S18 | C13 | 104.9° | 107.2° |
| N21 | S18 | O20 | 110.8° | 106.4° |
| C27 | C4 | C3 | 128.7° | 126.5° |
| C4 | C27 | C29 | 117.4° | 120.0° |
| C4 | C3 | C7 | 102.8° | 107.0° |
| C4 | C3 | C2 | 128.4° | 126.5° |
| C27 | C29 | H20 | 109.5° | 109.5° |
| C27 | C29 | H21 | 109.4° | 109.5° |
| C27 | C29 | H22 | 109.5° | 109.4° |
| O19 | S18 | C13 | 110.5° | 106.4° |
| O19 | S18 | O20 | 108.4° | 123.2° |
| C8 | C7 | C3 | 128.2° | 125.8° |
| C7 | C8 | N10 | 126.0° | 120.0° |
| C7 | C3 | C2 | 128.8° | 126.5° |
| C8 | N10 | C11 | 123.2° | 120.0° |
| C8 | N10 | H24 | 118.4° | 120.1° |
| C3 | C2 | C1 | 110.3° | 109.5° |
| C3 | C2 | H4 | 109.2° | 109.5° |
| C3 | C2 | H5 | 109.3° | 109.5° |
| C13 | S18 | O20 | 109.9° | 106.4° |
| S18 | C13 | C12 | 120.2° | 120.0° |
| S18 | C13 | C14 | 122.4° | 120.0° |
| C13 | C12 | C11 | 122.1° | 119.9° |
| C12 | C13 | C14 | 117.4° | 120.0° |
| C13 | C12 | H6 | 119.0° | 120.0° |
| C12 | C11 | N10 | 124.6° | 120.1° |
| C12 | C11 | C16 | 118.8° | 119.9° |
| C11 | C12 | H6 | 119.0° | 120.0° |
| C13 | C14 | F1 | 121.2° | 119.9° |
| C13 | C14 | C15 | 121.3° | 120.1° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.4° |
| C2 | C1 | H3 | 109.4° | 109.5° |
| C1 | C2 | H4 | 109.3° | 109.4° |
| C1 | C2 | H5 | 109.3° | 109.5° |
| N10 | C11 | C16 | 116.6° | 120.0° |
| C11 | N10 | H24 | 118.4° | 120.0° |
| C11 | C16 | C15 | 119.7° | 119.9° |
| C11 | C16 | H8 | 120.1° | 120.1° |
| F1 | C14 | C15 | 117.5° | 120.0° |
| C14 | C15 | C16 | 120.8° | 120.1° |
| C14 | C15 | H7 | 119.6° | 120.0° |
| C16 | C15 | H7 | 119.6° | 119.9° |
| C15 | C16 | H8 | 120.2° | 120.0° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H1 | C1 | H3 | 109.4° | 109.6° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H4 | C2 | H5 | 109.5° | 109.5° |
| H9 | C22 | H10 | 109.5° | 109.7° |
| H11 | C23 | H12 | 109.5° | 109.5° |
| H13 | C24 | H14 | 109.5° | 109.7° |
| H15 | C25 | H16 | 109.5° | 109.5° |
| H17 | C26 | H18 | 109.4° | 109.5° |
| H17 | C26 | H19 | 109.5° | 109.4° |
| H18 | C26 | H19 | 109.5° | 109.4° |
| H20 | C29 | H21 | 109.5° | 109.5° |
| H20 | C29 | H22 | 109.4° | 109.5° |
| H21 | C29 | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C23 | C22 | H11 | 119.9° | 120.0° |
| O2 | C23 | C22 | H12 | 119.9° | 119.9° |
| O2 | C23 | C22 | N21 | 51.8° | 52.3° |
| C23 | O2 | C25 | C24 | 64.9° | 62.6° |
| O2 | C23 | C22 | H9 | 171.8° | 67.5° |
| O2 | C23 | C22 | H10 | 68.2° | 172.0° |
| O2 | C23 | H11 | H12 | 120.1° | 120.1° |
| C23 | O2 | C25 | H15 | 174.7° | 57.3° |
| C23 | O2 | C25 | H16 | 55.4° | 177.5° |
| C22 | C23 | O2 | C25 | 67.7° | 62.6° |
| C23 | C22 | N21 | H9 | 120.0° | 119.7° |
| C23 | C22 | N21 | H10 | 120.0° | 119.8° |
| C23 | C22 | N21 | C24 | 38.8° | 50.5° |
| C23 | C22 | N21 | S18 | 145.3° | 129.5° |
| C23 | C22 | H9 | H10 | 120.0° | 120.6° |
| C22 | C23 | H11 | H12 | 120.1° | 120.1° |
| O2 | C25 | C24 | H15 | 120.3° | 120.0° |
| O2 | C25 | C24 | H16 | 120.3° | 119.9° |
| O2 | C25 | C24 | N21 | 45.4° | 52.3° |
| C25 | O2 | C23 | H11 | 52.3° | 177.5° |
| C25 | O2 | C23 | H12 | 172.4° | 57.4° |
| O2 | C25 | C24 | H13 | 74.6° | 172.0° |
| O2 | C25 | C24 | H14 | 165.3° | 67.4° |
| O2 | C25 | H15 | H16 | 119.0° | 120.2° |
| C26 | C5 | N6 | C4 | 177.5° | 179.7° |
| C26 | C5 | N6 | C7 | 179.2° | 180.0° |
| C26 | C5 | C4 | C27 | 0.7° | 0.3° |
| C26 | C5 | C4 | C3 | 178.3° | 179.8° |
| C5 | C26 | H17 | H18 | 120.0° | 120.1° |
| C5 | C26 | H17 | H19 | 120.0° | 120.1° |
| C5 | C26 | H18 | H19 | 120.0° | 120.0° |
| C26 | C5 | N6 | H23 | 0.8° | 0.2° |
| C22 | N21 | C24 | C25 | 35.3° | 50.5° |
| C22 | N21 | C24 | S18 | 175.8° | 179.9° |
| C22 | N21 | S18 | O19 | 34.1° | 23.5° |
| C22 | N21 | S18 | C13 | 85.9° | 90.0° |
| C22 | N21 | S18 | O20 | 155.5° | 156.5° |
| N21 | C22 | H9 | H10 | 119.9° | 120.5° |
| N21 | C22 | C23 | H11 | 68.1° | 172.3° |
| N21 | C22 | C23 | H12 | 171.7° | 67.7° |
| C22 | N21 | C24 | H13 | 84.7° | 170.2° |
| C22 | N21 | C24 | H14 | 155.2° | 69.2° |
| C25 | C24 | N21 | H13 | 120.0° | 119.7° |
| C25 | C24 | N21 | H14 | 120.0° | 119.7° |
| C25 | C24 | N21 | S18 | 148.9° | 129.5° |
| C25 | C24 | H13 | H14 | 120.1° | 120.5° |
| C24 | C25 | H15 | H16 | 119.1° | 120.0° |
| C5 | N6 | C7 | H23 | 180.0° | 179.8° |
| N6 | C5 | C4 | C27 | 178.1° | 180.0° |
| N6 | C5 | C4 | C3 | 1.0° | 0.0° |
| C5 | N6 | C7 | C8 | 178.7° | 179.7° |
| C5 | N6 | C7 | C3 | 1.8° | 0.4° |
| N6 | C5 | C26 | H17 | 88.6° | 95.2° |
| N6 | C5 | C26 | H18 | 151.5° | 144.7° |
| N6 | C5 | C26 | H19 | 31.4° | 24.8° |
| C4 | C5 | N6 | C7 | 1.7° | 0.2° |
| C5 | C4 | C27 | O28 | 21.8° | 85.4° |
| C5 | C4 | C27 | C3 | 178.9° | 179.9° |
| C5 | C4 | C27 | C29 | 153.5° | 94.6° |
| C5 | C4 | C3 | C7 | 0.1° | 0.2° |
| C5 | C4 | C3 | C2 | 179.4° | 180.0° |
| C4 | C5 | C26 | H17 | 88.4° | 84.4° |
| C4 | C5 | C26 | H18 | 31.6° | 35.6° |
| C4 | C5 | C26 | H19 | 151.6° | 155.6° |
| C4 | C5 | N6 | H23 | 178.3° | 180.0° |
| N6 | C7 | C8 | O9 | 22.9° | 179.9° |
| N6 | C7 | C3 | C4 | 1.1° | 0.3° |
| N6 | C7 | C8 | C3 | 176.3° | 179.9° |
| N6 | C7 | C8 | N10 | 158.4° | 0.1° |
| N6 | C7 | C3 | C2 | 179.6° | 179.8° |
| O28 | C27 | C4 | C29 | 175.3° | 180.0° |
| O28 | C27 | C4 | C3 | 159.3° | 94.6° |
| O28 | C27 | C29 | H20 | 0.0° | 175.0° |
| O28 | C27 | C29 | H21 | 120.0° | 55.0° |
| O28 | C27 | C29 | H22 | 120.0° | 65.0° |
| O9 | C8 | C7 | N10 | 178.7° | 180.0° |
| O9 | C8 | C7 | C3 | 153.4° | 0.1° |
| O9 | C8 | N10 | C11 | 0.7° | 5.2° |
| O9 | C8 | N10 | H24 | 179.3° | 174.8° |
| C24 | N21 | S18 | O19 | 149.9° | 156.4° |
| C24 | N21 | S18 | C13 | 90.1° | 90.0° |
| C24 | N21 | S18 | O20 | 28.5° | 23.5° |
| C24 | N21 | C22 | H9 | 158.8° | 69.2° |
| C24 | N21 | C22 | H10 | 81.2° | 170.3° |
| N21 | C24 | H13 | H14 | 120.1° | 120.6° |
| N21 | C24 | C25 | H15 | 165.7° | 67.7° |
| N21 | C24 | C25 | H16 | 74.9° | 172.2° |
| N21 | S18 | O19 | C13 | 116.8° | 114.1° |
| N21 | S18 | O19 | O20 | 122.8° | 123.0° |
| N21 | S18 | C13 | O20 | 119.1° | 113.5° |
| N21 | S18 | C13 | C12 | 100.2° | 115.0° |
| N21 | S18 | C13 | C14 | 78.4° | 65.0° |
| S18 | N21 | C22 | H9 | 25.3° | 110.8° |
| S18 | N21 | C22 | H10 | 94.6° | 9.8° |
| S18 | N21 | C24 | H13 | 91.1° | 9.8° |
| S18 | N21 | C24 | H14 | 28.9° | 110.8° |
| C27 | C4 | C3 | C7 | 179.1° | 179.8° |
| C27 | C4 | C3 | C2 | 1.6° | 0.1° |
| C4 | C27 | C29 | H20 | 175.3° | 5.1° |
| C4 | C27 | C29 | H21 | 55.3° | 125.0° |
| C4 | C27 | C29 | H22 | 64.7° | 115.0° |
| C3 | C4 | C27 | C29 | 25.4° | 85.4° |
| C4 | C3 | C7 | C8 | 177.7° | 179.7° |
| C4 | C3 | C7 | C2 | 179.3° | 179.8° |
| C4 | C3 | C2 | C1 | 71.5° | 89.9° |
| C4 | C3 | C2 | H4 | 48.6° | 30.0° |
| C4 | C3 | C2 | H5 | 168.3° | 150.1° |
| C27 | C29 | H20 | H21 | 120.0° | 120.0° |
| C27 | C29 | H20 | H22 | 120.0° | 120.0° |
| C27 | C29 | H21 | H22 | 120.0° | 120.0° |
| O19 | S18 | C13 | O20 | 119.6° | 132.9° |
| O19 | S18 | C13 | C12 | 21.1° | 131.5° |
| O19 | S18 | C13 | C14 | 160.3° | 48.6° |
| C8 | C7 | C3 | C2 | 3.0° | 0.1° |
| C7 | C8 | N10 | C11 | 179.3° | 174.8° |
| C8 | C7 | N6 | H23 | 1.3° | 0.1° |
| C7 | C8 | N10 | H24 | 0.7° | 5.2° |
| C3 | C7 | C8 | N10 | 25.3° | 179.9° |
| C7 | C3 | C2 | C1 | 107.6° | 90.3° |
| C7 | C3 | C2 | H4 | 132.3° | 149.8° |
| C7 | C3 | C2 | H5 | 12.5° | 29.7° |
| C3 | C7 | N6 | H23 | 178.2° | 179.8° |
| C8 | N10 | C11 | C12 | 15.4° | 33.4° |
| C8 | N10 | C11 | H24 | 180.0° | 180.0° |
| C8 | N10 | C11 | C16 | 162.6° | 147.0° |
| C3 | C2 | C1 | H4 | 120.1° | 120.0° |
| C3 | C2 | C1 | H5 | 120.1° | 120.0° |
| C3 | C2 | C1 | H1 | 180.0° | 60.0° |
| C3 | C2 | C1 | H2 | 60.0° | 60.0° |
| C3 | C2 | C1 | H3 | 60.0° | 179.9° |
| C3 | C2 | H4 | H5 | 119.6° | 120.0° |
| S18 | C13 | C12 | C14 | 178.7° | 180.0° |
| S18 | C13 | C12 | C11 | 179.4° | 180.0° |
| S18 | C13 | C14 | F1 | 0.8° | 0.1° |
| S18 | C13 | C14 | C15 | 179.6° | 180.0° |
| S18 | C13 | C12 | H6 | 0.6° | 0.0° |
| O20 | S18 | C13 | C12 | 140.6° | 1.4° |
| O20 | S18 | C13 | C14 | 40.7° | 178.5° |
| C13 | C12 | C11 | H6 | 180.0° | 179.9° |
| C13 | C12 | C11 | N10 | 177.4° | 179.7° |
| C13 | C12 | C11 | C16 | 0.6° | 0.0° |
| C12 | C13 | C14 | F1 | 179.5° | 180.0° |
| C12 | C13 | C14 | C15 | 0.9° | 0.1° |
| C11 | C12 | C13 | C14 | 0.6° | 0.1° |
| C12 | C11 | N10 | C16 | 178.0° | 179.7° |
| C12 | C11 | C16 | C15 | 1.5° | 0.0° |
| C12 | C11 | C16 | H8 | 178.5° | 180.0° |
| C12 | C11 | N10 | H24 | 164.6° | 146.7° |
| C13 | C14 | F1 | C15 | 179.6° | 179.9° |
| C13 | C14 | C15 | C16 | 0.1° | 0.1° |
| C14 | C13 | C12 | H6 | 179.4° | 180.0° |
| C13 | C14 | C15 | H7 | 179.9° | 180.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 119.9° |
| C1 | C2 | H4 | H5 | 119.6° | 120.0° |
| N10 | C11 | C16 | C15 | 176.6° | 179.7° |
| N10 | C11 | C12 | H6 | 2.6° | 0.4° |
| N10 | C11 | C16 | H8 | 3.4° | 0.3° |
| C11 | C16 | C15 | C14 | 1.3° | 0.1° |
| C11 | C16 | C15 | H8 | 180.0° | 180.0° |
| C16 | C11 | C12 | H6 | 179.4° | 180.0° |
| C11 | C16 | C15 | H7 | 178.7° | 180.0° |
| C16 | C11 | N10 | H24 | 17.4° | 33.0° |
| F1 | C14 | C15 | C16 | 179.6° | 180.0° |
| F1 | C14 | C15 | H7 | 0.5° | 0.1° |
| C14 | C15 | C16 | H7 | 180.0° | 179.9° |
| C14 | C15 | C16 | H8 | 178.7° | 180.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.1° |
| H1 | C1 | C2 | H4 | 59.9° | 60.0° |
| H1 | C1 | C2 | H5 | 59.9° | 180.0° |
| H2 | C1 | C2 | H4 | 179.9° | 180.0° |
| H2 | C1 | C2 | H5 | 60.2° | 60.0° |
| H3 | C1 | C2 | H4 | 60.1° | 60.1° |
| H3 | C1 | C2 | H5 | 179.8° | 59.9° |
| H7 | C15 | C16 | H8 | 1.3° | 0.0° |
| H9 | C22 | C23 | H11 | 51.9° | 52.5° |
| H9 | C22 | C23 | H12 | 68.3° | 172.6° |
| H10 | C22 | C23 | H11 | 171.9° | 68.0° |
| H10 | C22 | C23 | H12 | 51.7° | 52.1° |
| H13 | C24 | C25 | H15 | 45.7° | 52.0° |
| H13 | C24 | C25 | H16 | 165.1° | 68.0° |
| H14 | C24 | C25 | H15 | 74.4° | 172.6° |
| H14 | C24 | C25 | H16 | 45.0° | 52.5° |
| H17 | C26 | H18 | H19 | 120.0° | 119.9° |
| H20 | C29 | H21 | H22 | 120.0° | 120.1° |
