56M
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C26 | C5 | sing | 1.51Å | 1.51Å | |
| C23 | C22 | sing | 1.53Å | 1.51Å | |
| O19 | S18 | doub | 1.42Å | 1.44Å | |
| C5 | N6 | sing | 1.34Å | 1.34Å | Aromatic |
| C5 | C4 | doub | 1.39Å | 1.48Å | Aromatic |
| N6 | C7 | sing | 1.38Å | 1.34Å | Aromatic |
| C22 | N21 | sing | 1.46Å | 1.46Å | |
| O9 | C8 | doub | 1.22Å | 1.22Å | |
| O28 | C27 | doub | 1.21Å | 1.23Å | |
| C4 | C27 | sing | 1.47Å | 1.50Å | |
| C4 | C3 | sing | 1.42Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.47Å | 1.49Å | |
| C7 | C3 | doub | 1.36Å | 1.50Å | Aromatic |
| C27 | C29 | sing | 1.51Å | 1.50Å | |
| N21 | S18 | sing | 1.66Å | 1.53Å | |
| N21 | C24 | sing | 1.47Å | 1.46Å | |
| S18 | O20 | doub | 1.42Å | 1.44Å | |
| S18 | C13 | sing | 1.76Å | 1.62Å | |
| C8 | N10 | sing | 1.35Å | 1.33Å | |
| C3 | C2 | sing | 1.51Å | 1.51Å | |
| C12 | C13 | doub | 1.38Å | 1.41Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C24 | C25 | sing | 1.53Å | 1.50Å | |
| C13 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| N10 | C11 | sing | 1.40Å | 1.36Å | |
| C11 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | O17 | sing | 1.36Å | 1.36Å | |
| C12 | H1 | sing | 1.08Å | 1.08Å | |
| C14 | H2 | sing | 1.08Å | 1.08Å | |
| C15 | H3 | sing | 1.08Å | 1.08Å | |
| C26 | H4 | sing | 1.09Å | 1.10Å | |
| C26 | H5 | sing | 1.09Å | 1.10Å | |
| C26 | H6 | sing | 1.09Å | 1.10Å | |
| C29 | H7 | sing | 1.09Å | 1.10Å | |
| C29 | H8 | sing | 1.09Å | 1.10Å | |
| C29 | H9 | sing | 1.09Å | 1.10Å | |
| C23 | H10 | sing | 1.09Å | 1.10Å | |
| C23 | H11 | sing | 1.09Å | 1.10Å | |
| C23 | H12 | sing | 1.09Å | 1.10Å | |
| C25 | H13 | sing | 1.09Å | 1.10Å | |
| C25 | H14 | sing | 1.09Å | 1.10Å | |
| C25 | H15 | sing | 1.09Å | 1.10Å | |
| C2 | H16 | sing | 1.09Å | 1.10Å | |
| C2 | H17 | sing | 1.09Å | 1.10Å | |
| C2 | H18 | sing | 1.09Å | 1.10Å | |
| C22 | H19 | sing | 1.09Å | 1.10Å | |
| C22 | H20 | sing | 1.09Å | 1.10Å | |
| C24 | H21 | sing | 1.09Å | 1.10Å | |
| C24 | H22 | sing | 1.09Å | 1.10Å | |
| N6 | H23 | sing | 0.97Å | 1.00Å | |
| N10 | H24 | sing | 0.97Å | 1.00Å | |
| O17 | H25 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C26 | C5 | N6 | 123.9° | 125.8° |
| C26 | C5 | C4 | 128.5° | 125.8° |
| C5 | C26 | H4 | 109.5° | 109.5° |
| C5 | C26 | H5 | 109.5° | 109.5° |
| C5 | C26 | H6 | 109.5° | 109.5° |
| C23 | C22 | N21 | 108.4° | 109.5° |
| C22 | C23 | H10 | 109.5° | 109.5° |
| C22 | C23 | H11 | 109.5° | 109.5° |
| C22 | C23 | H12 | 109.5° | 109.5° |
| C23 | C22 | H19 | 109.8° | 109.5° |
| C23 | C22 | H20 | 109.7° | 109.5° |
| O19 | S18 | N21 | 110.6° | 106.4° |
| O19 | S18 | O20 | 109.7° | 123.2° |
| O19 | S18 | C13 | 108.0° | 106.4° |
| N6 | C5 | C4 | 107.6° | 108.4° |
| C5 | N6 | C7 | 110.9° | 109.3° |
| C5 | N6 | H23 | 124.6° | 125.3° |
| C5 | C4 | C27 | 122.8° | 126.5° |
| C5 | C4 | C3 | 108.4° | 107.0° |
| N6 | C7 | C8 | 123.4° | 125.8° |
| N6 | C7 | C3 | 109.7° | 108.4° |
| C7 | N6 | H23 | 124.5° | 125.4° |
| C22 | N21 | S18 | 120.6° | 120.0° |
| C22 | N21 | C24 | 119.8° | 120.0° |
| N21 | C22 | H19 | 109.7° | 109.5° |
| N21 | C22 | H20 | 109.7° | 109.5° |
| O9 | C8 | C7 | 116.6° | 120.0° |
| O9 | C8 | N10 | 122.0° | 120.0° |
| O28 | C27 | C4 | 120.9° | 120.0° |
| O28 | C27 | C29 | 121.6° | 120.0° |
| C27 | C4 | C3 | 128.8° | 126.5° |
| C4 | C27 | C29 | 117.4° | 120.0° |
| C4 | C3 | C7 | 103.5° | 107.0° |
| C4 | C3 | C2 | 127.8° | 126.5° |
| C8 | C7 | C3 | 127.0° | 125.8° |
| C7 | C8 | N10 | 121.4° | 120.0° |
| C7 | C3 | C2 | 128.7° | 126.5° |
| C27 | C29 | H7 | 109.5° | 109.5° |
| C27 | C29 | H8 | 109.5° | 109.4° |
| C27 | C29 | H9 | 109.5° | 109.5° |
| S18 | N21 | C24 | 119.6° | 120.0° |
| N21 | S18 | O20 | 108.3° | 106.4° |
| N21 | S18 | C13 | 111.5° | 107.2° |
| N21 | C24 | C25 | 110.4° | 109.5° |
| N21 | C24 | H21 | 109.2° | 109.5° |
| N21 | C24 | H22 | 109.2° | 109.5° |
| O20 | S18 | C13 | 108.7° | 106.4° |
| S18 | C13 | C12 | 122.6° | 119.9° |
| S18 | C13 | C14 | 118.1° | 119.9° |
| C8 | N10 | C11 | 126.3° | 120.0° |
| C8 | N10 | H24 | 116.8° | 120.0° |
| C3 | C2 | H16 | 109.5° | 109.5° |
| C3 | C2 | H17 | 109.5° | 109.5° |
| C3 | C2 | H18 | 109.5° | 109.5° |
| C13 | C12 | C11 | 120.3° | 120.0° |
| C12 | C13 | C14 | 119.2° | 120.2° |
| C13 | C12 | H1 | 119.9° | 120.0° |
| C12 | C11 | N10 | 124.6° | 120.1° |
| C12 | C11 | C16 | 119.1° | 119.8° |
| C11 | C12 | H1 | 119.9° | 120.0° |
| C24 | C25 | H13 | 109.5° | 109.5° |
| C24 | C25 | H14 | 109.4° | 109.5° |
| C24 | C25 | H15 | 109.4° | 109.4° |
| C25 | C24 | H21 | 109.2° | 109.5° |
| C25 | C24 | H22 | 109.2° | 109.5° |
| C13 | C14 | C15 | 120.8° | 120.2° |
| C13 | C14 | H2 | 119.6° | 119.9° |
| N10 | C11 | C16 | 116.3° | 120.1° |
| C11 | N10 | H24 | 116.9° | 120.0° |
| C11 | C16 | C15 | 121.3° | 119.8° |
| C11 | C16 | O17 | 118.6° | 120.1° |
| C14 | C15 | C16 | 119.3° | 120.0° |
| C15 | C14 | H2 | 119.6° | 119.9° |
| C14 | C15 | H3 | 120.3° | 120.1° |
| C15 | C16 | O17 | 120.1° | 120.1° |
| C16 | C15 | H3 | 120.3° | 119.9° |
| C16 | O17 | H25 | 109.5° | 114.0° |
| H4 | C26 | H5 | 109.5° | 109.5° |
| H4 | C26 | H6 | 109.5° | 109.5° |
| H5 | C26 | H6 | 109.5° | 109.5° |
| H7 | C29 | H8 | 109.5° | 109.5° |
| H7 | C29 | H9 | 109.5° | 109.5° |
| H8 | C29 | H9 | 109.5° | 109.5° |
| H10 | C23 | H11 | 109.5° | 109.5° |
| H10 | C23 | H12 | 109.5° | 109.4° |
| H11 | C23 | H12 | 109.5° | 109.5° |
| H13 | C25 | H14 | 109.5° | 109.5° |
| H13 | C25 | H15 | 109.5° | 109.5° |
| H14 | C25 | H15 | 109.5° | 109.4° |
| H16 | C2 | H17 | 109.4° | 109.5° |
| H16 | C2 | H18 | 109.4° | 109.4° |
| H17 | C2 | H18 | 109.5° | 109.5° |
| H19 | C22 | H20 | 109.5° | 109.5° |
| H21 | C24 | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C26 | C5 | N6 | C4 | 179.9° | 179.6° |
| C26 | C5 | N6 | C7 | 179.9° | 180.0° |
| C26 | C5 | C4 | C27 | 1.6° | 0.3° |
| C26 | C5 | C4 | C3 | 179.9° | 180.0° |
| C5 | C26 | H4 | H5 | 120.0° | 120.0° |
| C5 | C26 | H4 | H6 | 120.0° | 120.0° |
| C5 | C26 | H5 | H6 | 120.0° | 120.0° |
| C26 | C5 | N6 | H23 | 0.1° | 0.4° |
| C23 | C22 | N21 | H19 | 119.9° | 120.0° |
| C23 | C22 | N21 | H20 | 119.8° | 120.0° |
| C23 | C22 | N21 | S18 | 126.9° | 95.0° |
| C23 | C22 | N21 | C24 | 52.2° | 85.0° |
| C22 | C23 | H10 | H11 | 120.0° | 120.0° |
| C22 | C23 | H10 | H12 | 120.0° | 120.0° |
| C22 | C23 | H11 | H12 | 120.0° | 120.0° |
| C23 | C22 | H19 | H20 | 120.5° | 120.0° |
| O19 | S18 | N21 | C22 | 43.5° | 23.5° |
| O19 | S18 | N21 | O20 | 120.2° | 133.0° |
| O19 | S18 | N21 | C13 | 120.2° | 113.5° |
| O19 | S18 | N21 | C24 | 135.6° | 156.5° |
| O19 | S18 | O20 | C13 | 117.9° | 123.0° |
| O19 | S18 | C13 | C12 | 34.5° | 156.5° |
| O19 | S18 | C13 | C14 | 144.9° | 23.5° |
| C5 | N6 | C7 | H23 | 180.0° | 179.6° |
| N6 | C5 | C4 | C27 | 178.5° | 179.9° |
| N6 | C5 | C4 | C3 | 0.2° | 0.4° |
| C5 | N6 | C7 | C8 | 179.8° | 179.7° |
| C5 | N6 | C7 | C3 | 0.1° | 0.2° |
| N6 | C5 | C26 | H4 | 90.0° | 95.0° |
| N6 | C5 | C26 | H5 | 149.9° | 145.0° |
| N6 | C5 | C26 | H6 | 30.0° | 25.0° |
| C4 | C5 | N6 | C7 | 0.2° | 0.4° |
| C5 | C4 | C27 | O28 | 15.5° | 85.3° |
| C5 | C4 | C27 | C3 | 178.0° | 179.7° |
| C5 | C4 | C3 | C7 | 0.1° | 0.2° |
| C5 | C4 | C27 | C29 | 162.5° | 94.7° |
| C5 | C4 | C3 | C2 | 179.8° | 179.8° |
| C4 | C5 | C26 | H4 | 90.1° | 85.5° |
| C4 | C5 | C26 | H5 | 29.9° | 34.6° |
| C4 | C5 | C26 | H6 | 149.9° | 154.6° |
| C4 | C5 | N6 | H23 | 179.8° | 180.0° |
| N6 | C7 | C8 | O9 | 22.5° | 179.9° |
| N6 | C7 | C3 | C4 | 0.0° | 0.0° |
| N6 | C7 | C8 | C3 | 179.6° | 179.9° |
| N6 | C7 | C8 | N10 | 156.5° | 0.0° |
| N6 | C7 | C3 | C2 | 179.9° | 180.0° |
| C22 | N21 | S18 | C24 | 179.1° | 180.0° |
| C22 | N21 | S18 | O20 | 163.7° | 156.5° |
| C22 | N21 | S18 | C13 | 76.7° | 90.0° |
| C22 | N21 | C24 | C25 | 82.3° | 85.0° |
| N21 | C22 | C23 | H10 | 180.0° | 60.0° |
| N21 | C22 | C23 | H11 | 60.0° | 180.0° |
| N21 | C22 | C23 | H12 | 60.0° | 60.0° |
| N21 | C22 | H19 | H20 | 120.5° | 120.0° |
| C22 | N21 | C24 | H21 | 157.5° | 35.0° |
| C22 | N21 | C24 | H22 | 37.8° | 155.0° |
| O9 | C8 | C7 | N10 | 179.0° | 179.9° |
| O9 | C8 | C7 | C3 | 158.0° | 0.0° |
| O9 | C8 | N10 | C11 | 12.6° | 5.4° |
| O9 | C8 | N10 | H24 | 167.4° | 174.5° |
| O28 | C27 | C4 | C29 | 178.0° | 180.0° |
| O28 | C27 | C4 | C3 | 166.5° | 95.0° |
| O28 | C27 | C29 | H7 | 0.0° | 95.0° |
| O28 | C27 | C29 | H8 | 120.0° | 25.0° |
| O28 | C27 | C29 | H9 | 120.0° | 145.0° |
| C27 | C4 | C3 | C7 | 178.3° | 180.0° |
| C27 | C4 | C3 | C2 | 1.6° | 0.0° |
| C4 | C27 | C29 | H7 | 178.0° | 85.0° |
| C4 | C27 | C29 | H8 | 58.0° | 155.0° |
| C4 | C27 | C29 | H9 | 62.0° | 35.1° |
| C4 | C3 | C7 | C8 | 179.6° | 180.0° |
| C4 | C3 | C7 | C2 | 179.9° | 180.0° |
| C3 | C4 | C27 | C29 | 15.5° | 85.0° |
| C4 | C3 | C2 | H16 | 90.0° | 90.0° |
| C4 | C3 | C2 | H17 | 150.1° | 150.0° |
| C4 | C3 | C2 | H18 | 30.0° | 30.0° |
| C8 | C7 | C3 | C2 | 0.5° | 0.1° |
| C7 | C8 | N10 | C11 | 168.5° | 174.5° |
| C8 | C7 | N6 | H23 | 0.2° | 0.1° |
| C7 | C8 | N10 | H24 | 11.5° | 5.6° |
| C3 | C7 | C8 | N10 | 23.1° | 180.0° |
| C7 | C3 | C2 | H16 | 89.9° | 90.0° |
| C7 | C3 | C2 | H17 | 30.0° | 30.0° |
| C7 | C3 | C2 | H18 | 150.1° | 150.0° |
| C3 | C7 | N6 | H23 | 179.9° | 179.9° |
| C27 | C29 | H7 | H8 | 120.0° | 120.0° |
| C27 | C29 | H7 | H9 | 120.0° | 120.0° |
| C27 | C29 | H8 | H9 | 120.0° | 120.0° |
| N21 | S18 | O20 | C13 | 121.3° | 114.1° |
| N21 | S18 | C13 | C12 | 87.2° | 90.0° |
| S18 | N21 | C24 | C25 | 98.5° | 95.0° |
| N21 | S18 | C13 | C14 | 93.4° | 90.0° |
| S18 | N21 | C22 | H19 | 113.2° | 25.0° |
| S18 | N21 | C22 | H20 | 7.1° | 145.0° |
| S18 | N21 | C24 | H21 | 21.6° | 145.0° |
| S18 | N21 | C24 | H22 | 141.3° | 25.0° |
| C24 | N21 | S18 | O20 | 15.4° | 23.5° |
| C24 | N21 | S18 | C13 | 104.1° | 90.0° |
| N21 | C24 | C25 | H21 | 120.2° | 120.0° |
| N21 | C24 | C25 | H22 | 120.1° | 120.0° |
| N21 | C24 | C25 | H13 | 180.0° | 60.0° |
| N21 | C24 | C25 | H14 | 60.0° | 60.1° |
| N21 | C24 | C25 | H15 | 60.0° | 180.0° |
| C24 | N21 | C22 | H19 | 67.6° | 155.0° |
| C24 | N21 | C22 | H20 | 172.0° | 35.0° |
| N21 | C24 | H21 | H22 | 119.6° | 120.0° |
| O20 | S18 | C13 | C12 | 153.5° | 23.5° |
| O20 | S18 | C13 | C14 | 26.0° | 156.5° |
| S18 | C13 | C12 | C14 | 179.5° | 180.0° |
| S18 | C13 | C12 | C11 | 178.8° | 179.9° |
| S18 | C13 | C14 | C15 | 179.4° | 180.0° |
| S18 | C13 | C12 | H1 | 1.2° | 0.0° |
| S18 | C13 | C14 | H2 | 0.6° | 0.0° |
| C8 | N10 | C11 | C12 | 6.0° | 24.9° |
| C8 | N10 | C11 | H24 | 180.0° | 179.9° |
| C8 | N10 | C11 | C16 | 173.7° | 155.4° |
| C3 | C2 | H16 | H17 | 120.0° | 120.0° |
| C3 | C2 | H16 | H18 | 120.0° | 120.0° |
| C3 | C2 | H17 | H18 | 120.0° | 120.1° |
| C13 | C12 | C11 | H1 | 180.0° | 180.0° |
| C13 | C12 | C11 | N10 | 179.6° | 179.7° |
| C13 | C12 | C11 | C16 | 0.7° | 0.1° |
| C12 | C13 | C14 | C15 | 0.1° | 0.0° |
| C12 | C13 | C14 | H2 | 179.9° | 180.0° |
| C11 | C12 | C13 | C14 | 0.7° | 0.0° |
| C12 | C11 | N10 | C16 | 179.7° | 179.6° |
| C12 | C11 | C16 | C15 | 0.2° | 0.1° |
| C12 | C11 | C16 | O17 | 179.9° | 180.0° |
| C12 | C11 | N10 | H24 | 174.0° | 155.2° |
| C24 | C25 | H13 | H14 | 120.0° | 120.0° |
| C24 | C25 | H13 | H15 | 120.0° | 120.0° |
| C24 | C25 | H14 | H15 | 120.0° | 119.9° |
| C25 | C24 | H21 | H22 | 119.6° | 120.0° |
| C13 | C14 | C15 | H2 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.4° | 0.0° |
| C14 | C13 | C12 | H1 | 179.3° | 180.0° |
| C13 | C14 | C15 | H3 | 179.6° | 179.9° |
| N10 | C11 | C16 | C15 | 179.9° | 179.7° |
| N10 | C11 | C16 | O17 | 0.4° | 0.3° |
| N10 | C11 | C12 | H1 | 0.4° | 0.3° |
| C11 | C16 | C15 | C14 | 0.3° | 0.0° |
| C11 | C16 | C15 | O17 | 179.7° | 180.0° |
| C16 | C11 | C12 | H1 | 179.3° | 180.0° |
| C11 | C16 | C15 | H3 | 179.7° | 179.9° |
| C16 | C11 | N10 | H24 | 6.3° | 24.5° |
| C11 | C16 | O17 | H25 | 180.0° | 89.9° |
| C14 | C15 | C16 | H3 | 180.0° | 179.9° |
| C14 | C15 | C16 | O17 | 179.3° | 180.0° |
| C16 | C15 | C14 | H2 | 179.6° | 180.0° |
| C15 | C16 | O17 | H25 | 0.4° | 90.0° |
| O17 | C16 | C15 | H3 | 0.7° | 0.1° |
| H2 | C14 | C15 | H3 | 0.4° | 0.1° |
| H4 | C26 | H5 | H6 | 120.0° | 120.0° |
| H7 | C29 | H8 | H9 | 120.0° | 120.0° |
| H10 | C23 | H11 | H12 | 120.0° | 120.0° |
| H10 | C23 | C22 | H19 | 60.2° | 180.0° |
| H10 | C23 | C22 | H20 | 60.1° | 60.0° |
| H11 | C23 | C22 | H19 | 59.8° | 60.0° |
| H11 | C23 | C22 | H20 | 179.8° | 60.0° |
| H12 | C23 | C22 | H19 | 179.8° | 60.0° |
| H12 | C23 | C22 | H20 | 59.9° | 180.0° |
| H13 | C25 | H14 | H15 | 120.0° | 120.0° |
| H13 | C25 | C24 | H21 | 59.8° | 60.0° |
| H13 | C25 | C24 | H22 | 59.9° | 180.0° |
| H14 | C25 | C24 | H21 | 179.8° | 179.9° |
| H14 | C25 | C24 | H22 | 60.1° | 59.9° |
| H15 | C25 | C24 | H21 | 60.2° | 60.0° |
| H15 | C25 | C24 | H22 | 179.9° | 60.0° |
| H16 | C2 | H17 | H18 | 120.0° | 119.9° |
