57E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C6 | doub | 1.34Å | 1.53Å | Aromatic |
| C17 | C16 | sing | 1.47Å | 1.50Å | Aromatic |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| C6 | N10 | sing | 1.37Å | 1.47Å | Aromatic |
| C15 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.41Å | Aromatic |
| C16 | C11 | sing | 1.41Å | 1.37Å | Aromatic |
| C2 | C3 | sing | 1.51Å | 1.51Å | |
| C14 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| N10 | C11 | sing | 1.38Å | 1.41Å | Aromatic |
| N10 | C8 | sing | 1.35Å | 1.34Å | |
| C11 | C12 | doub | 1.39Å | 1.41Å | Aromatic |
| C29 | C27 | sing | 1.51Å | 1.50Å | |
| C3 | C4 | sing | 1.42Å | 1.40Å | Aromatic |
| C3 | C7 | doub | 1.36Å | 1.49Å | Aromatic |
| O28 | C27 | doub | 1.21Å | 1.22Å | |
| C27 | C4 | sing | 1.47Å | 1.49Å | |
| C4 | C5 | doub | 1.39Å | 1.48Å | Aromatic |
| C8 | C7 | sing | 1.47Å | 1.49Å | |
| C8 | O9 | doub | 1.22Å | 1.23Å | |
| C7 | N6 | sing | 1.38Å | 1.34Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.41Å | Aromatic |
| C13 | S18 | sing | 1.76Å | 1.62Å | |
| C5 | N6 | sing | 1.34Å | 1.33Å | Aromatic |
| C5 | C26 | sing | 1.51Å | 1.50Å | |
| O20 | S18 | doub | 1.42Å | 1.45Å | |
| S18 | N21 | sing | 1.66Å | 1.60Å | |
| S18 | O19 | doub | 1.42Å | 1.42Å | |
| N21 | C22 | sing | 1.47Å | 1.45Å | |
| 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 | |
| C14 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| C17 | H9 | sing | 1.08Å | 1.08Å | |
| C22 | H10 | sing | 1.09Å | 1.10Å | |
| C22 | H11 | sing | 1.09Å | 1.10Å | |
| C22 | H12 | sing | 1.09Å | 1.10Å | |
| C26 | H13 | sing | 1.09Å | 1.10Å | |
| C26 | H14 | sing | 1.09Å | 1.10Å | |
| C26 | H15 | sing | 1.09Å | 1.10Å | |
| C29 | H16 | sing | 1.09Å | 1.10Å | |
| C29 | H17 | sing | 1.09Å | 1.10Å | |
| C29 | H18 | sing | 1.09Å | 1.10Å | |
| N6 | H19 | sing | 0.97Å | 1.00Å | |
| C6 | H20 | sing | 1.08Å | 1.08Å | |
| N21 | H21 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C17 | C16 | 103.1° | 107.1° |
| C17 | C6 | N10 | 104.8° | 109.9° |
| C6 | C17 | H9 | 128.4° | 126.4° |
| C17 | C6 | H20 | 127.6° | 125.1° |
| C17 | C16 | C15 | 127.8° | 133.9° |
| C17 | C16 | C11 | 111.1° | 106.1° |
| C16 | C17 | H9 | 128.5° | 126.4° |
| C1 | C2 | C3 | 109.6° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C1 | C2 | H4 | 109.4° | 109.5° |
| C1 | C2 | H5 | 109.4° | 109.5° |
| C6 | N10 | C11 | 110.4° | 109.7° |
| C6 | N10 | C8 | 127.2° | 125.1° |
| N10 | C6 | H20 | 127.6° | 125.0° |
| C16 | C15 | C14 | 118.6° | 119.6° |
| C15 | C16 | C11 | 121.1° | 120.0° |
| C16 | C15 | H8 | 120.7° | 120.2° |
| C15 | C14 | C13 | 121.4° | 120.4° |
| C15 | C14 | H7 | 119.3° | 119.8° |
| C14 | C15 | H8 | 120.7° | 120.2° |
| C16 | C11 | N10 | 109.4° | 107.1° |
| C16 | C11 | C12 | 120.5° | 119.5° |
| C2 | C3 | C4 | 128.5° | 126.5° |
| C2 | C3 | C7 | 128.7° | 126.5° |
| C3 | C2 | H4 | 109.4° | 109.5° |
| C3 | C2 | H5 | 109.4° | 109.4° |
| C14 | C13 | C12 | 118.7° | 120.6° |
| C14 | C13 | S18 | 121.2° | 119.7° |
| C13 | C14 | H7 | 119.3° | 119.8° |
| C11 | N10 | C8 | 122.1° | 125.2° |
| N10 | C11 | C12 | 130.0° | 133.4° |
| N10 | C8 | C7 | 126.8° | 120.0° |
| N10 | C8 | O9 | 121.5° | 120.0° |
| C11 | C12 | C13 | 119.5° | 119.9° |
| C11 | C12 | H6 | 120.2° | 120.1° |
| C29 | C27 | O28 | 120.1° | 120.0° |
| C29 | C27 | C4 | 119.1° | 120.0° |
| C27 | C29 | H16 | 109.5° | 109.5° |
| C27 | C29 | H17 | 109.4° | 109.5° |
| C27 | C29 | H18 | 109.5° | 109.5° |
| C4 | C3 | C7 | 102.8° | 107.0° |
| C3 | C4 | C27 | 129.3° | 126.5° |
| C3 | C4 | C5 | 108.8° | 107.0° |
| C3 | C7 | C8 | 127.4° | 125.8° |
| C3 | C7 | N6 | 110.1° | 108.4° |
| O28 | C27 | C4 | 120.6° | 120.0° |
| C27 | C4 | C5 | 121.8° | 126.5° |
| C4 | C5 | N6 | 106.8° | 108.3° |
| C4 | C5 | C26 | 128.7° | 125.8° |
| C7 | C8 | O9 | 111.7° | 120.0° |
| C8 | C7 | N6 | 122.4° | 125.8° |
| C7 | N6 | C5 | 111.5° | 109.3° |
| C7 | N6 | H19 | 124.3° | 125.4° |
| C12 | C13 | S18 | 120.1° | 119.7° |
| C13 | C12 | H6 | 120.2° | 120.0° |
| C13 | S18 | O20 | 110.2° | 106.4° |
| C13 | S18 | N21 | 108.4° | 107.2° |
| C13 | S18 | O19 | 110.3° | 106.4° |
| N6 | C5 | C26 | 124.5° | 125.9° |
| C5 | N6 | H19 | 124.3° | 125.3° |
| C5 | C26 | H13 | 109.5° | 109.5° |
| C5 | C26 | H14 | 109.4° | 109.4° |
| C5 | C26 | H15 | 109.5° | 109.5° |
| O20 | S18 | N21 | 108.4° | 106.4° |
| O20 | S18 | O19 | 110.7° | 123.1° |
| N21 | S18 | O19 | 108.8° | 106.4° |
| S18 | N21 | C22 | 121.3° | 120.0° |
| S18 | N21 | H21 | 106.4° | 120.0° |
| N21 | C22 | H10 | 109.5° | 109.5° |
| N21 | C22 | H11 | 109.5° | 109.4° |
| N21 | C22 | H12 | 109.5° | 109.4° |
| C22 | N21 | H21 | 106.4° | 120.0° |
| H1 | C1 | H2 | 109.4° | 109.5° |
| H1 | C1 | H3 | 109.4° | 109.4° |
| H2 | C1 | H3 | 109.5° | 109.4° |
| H4 | C2 | H5 | 109.5° | 109.5° |
| H10 | C22 | H11 | 109.5° | 109.5° |
| H10 | C22 | H12 | 109.4° | 109.6° |
| H11 | C22 | H12 | 109.5° | 109.4° |
| H13 | C26 | H14 | 109.4° | 109.5° |
| H13 | C26 | H15 | 109.5° | 109.5° |
| H14 | C26 | H15 | 109.5° | 109.5° |
| H16 | C29 | H17 | 109.5° | 109.5° |
| H16 | C29 | H18 | 109.5° | 109.4° |
| H17 | C29 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C17 | C16 | H9 | 180.0° | 179.8° |
| C17 | C6 | N10 | H20 | 180.0° | 179.8° |
| C6 | C17 | C16 | C15 | 171.6° | 179.5° |
| C6 | C17 | C16 | C11 | 7.5° | 0.4° |
| C17 | C6 | N10 | C11 | 10.7° | 0.0° |
| C17 | C6 | N10 | C8 | 176.2° | 179.9° |
| C16 | C17 | C6 | N10 | 10.5° | 0.3° |
| C17 | C16 | C15 | C11 | 179.1° | 179.0° |
| C17 | C16 | C15 | C14 | 179.5° | 179.6° |
| C17 | C16 | C11 | N10 | 1.2° | 0.4° |
| C17 | C16 | C11 | C12 | 178.8° | 179.8° |
| C17 | C16 | C15 | H8 | 0.5° | 1.1° |
| C16 | C17 | C6 | H20 | 169.4° | 180.0° |
| C1 | C2 | C3 | H4 | 120.0° | 120.0° |
| C1 | C2 | C3 | H5 | 120.0° | 120.0° |
| C1 | C2 | C3 | C4 | 65.7° | 90.0° |
| C1 | C2 | C3 | C7 | 114.7° | 90.3° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | H4 | H5 | 119.9° | 120.0° |
| C6 | N10 | C11 | C16 | 6.2° | 0.2° |
| C6 | N10 | C11 | C8 | 173.6° | 179.9° |
| C6 | N10 | C11 | C12 | 171.1° | 180.0° |
| C6 | N10 | C8 | C7 | 32.4° | 5.1° |
| C6 | N10 | C8 | O9 | 147.4° | 175.0° |
| N10 | C6 | C17 | H9 | 169.5° | 180.0° |
| C16 | C15 | C14 | H8 | 180.0° | 179.4° |
| C16 | C15 | C14 | C13 | 0.3° | 0.3° |
| C15 | C16 | C11 | N10 | 178.0° | 179.7° |
| C15 | C16 | C11 | C12 | 0.4° | 0.6° |
| C16 | C15 | C14 | H7 | 179.7° | 179.7° |
| C15 | C16 | C17 | H9 | 8.4° | 0.7° |
| C14 | C15 | C16 | C11 | 0.4° | 0.5° |
| C15 | C14 | C13 | H7 | 180.0° | 180.0° |
| C15 | C14 | C13 | C12 | 0.7° | 0.0° |
| C15 | C14 | C13 | S18 | 179.8° | 180.0° |
| C16 | C11 | N10 | C12 | 177.3° | 179.7° |
| C16 | C11 | N10 | C8 | 179.8° | 179.7° |
| C16 | C11 | C12 | C13 | 1.4° | 0.3° |
| C16 | C11 | C12 | H6 | 178.6° | 179.7° |
| C11 | C16 | C15 | H8 | 179.6° | 179.9° |
| C11 | C16 | C17 | H9 | 172.5° | 179.8° |
| C2 | C3 | C4 | C7 | 179.7° | 179.8° |
| C2 | C3 | C4 | C27 | 1.6° | 0.1° |
| C2 | C3 | C4 | C5 | 179.1° | 180.0° |
| C2 | C3 | C7 | C8 | 2.6° | 0.0° |
| C2 | C3 | C7 | N6 | 179.1° | 179.9° |
| C3 | C2 | C1 | H1 | 180.0° | 60.1° |
| C3 | C2 | C1 | H2 | 60.0° | 60.0° |
| C3 | C2 | C1 | H3 | 60.0° | 180.0° |
| C3 | C2 | H4 | H5 | 119.9° | 119.9° |
| C14 | C13 | C12 | C11 | 1.6° | 0.0° |
| C14 | C13 | C12 | S18 | 179.0° | 180.0° |
| C14 | C13 | S18 | O20 | 16.4° | 156.4° |
| C14 | C13 | S18 | N21 | 102.1° | 90.1° |
| C14 | C13 | S18 | O19 | 138.9° | 23.5° |
| C14 | C13 | C12 | H6 | 178.4° | 179.9° |
| C13 | C14 | C15 | H8 | 179.7° | 179.6° |
| C11 | N10 | C8 | C7 | 155.2° | 175.0° |
| C11 | N10 | C8 | O9 | 25.1° | 4.9° |
| N10 | C11 | C12 | C13 | 178.5° | 180.0° |
| N10 | C11 | C12 | H6 | 1.5° | 0.1° |
| C11 | N10 | C6 | H20 | 169.3° | 179.8° |
| C8 | N10 | C11 | C12 | 2.4° | 0.1° |
| N10 | C8 | C7 | C3 | 37.4° | 76.0° |
| N10 | C8 | C7 | O9 | 179.7° | 179.9° |
| N10 | C8 | C7 | N6 | 146.5° | 104.2° |
| C8 | N10 | C6 | H20 | 3.8° | 0.3° |
| C11 | C12 | C13 | H6 | 180.0° | 179.9° |
| C11 | C12 | C13 | S18 | 179.4° | 180.0° |
| C29 | C27 | C4 | C3 | 35.0° | 85.1° |
| C29 | C27 | O28 | C4 | 175.0° | 180.0° |
| C29 | C27 | C4 | C5 | 142.2° | 95.0° |
| C27 | C29 | H16 | H17 | 120.0° | 120.0° |
| C27 | C29 | H16 | H18 | 120.0° | 120.0° |
| C27 | C29 | H17 | H18 | 120.0° | 120.0° |
| C3 | C4 | C27 | O28 | 149.9° | 94.9° |
| C3 | C4 | C27 | C5 | 177.2° | 179.9° |
| C4 | C3 | C7 | C8 | 177.1° | 179.8° |
| C4 | C3 | C7 | N6 | 0.6° | 0.4° |
| C3 | C4 | C5 | N6 | 0.4° | 0.0° |
| C3 | C4 | C5 | C26 | 179.3° | 180.0° |
| C4 | C3 | C2 | H4 | 174.3° | 30.0° |
| C4 | C3 | C2 | H5 | 54.4° | 150.0° |
| C7 | C3 | C4 | C27 | 178.1° | 179.9° |
| C7 | C3 | C4 | C5 | 0.6° | 0.2° |
| C3 | C7 | C8 | N6 | 176.1° | 179.8° |
| C3 | C7 | C8 | O9 | 142.8° | 104.1° |
| C3 | C7 | N6 | C5 | 0.4° | 0.4° |
| C7 | C3 | C2 | H4 | 5.3° | 149.7° |
| C7 | C3 | C2 | H5 | 125.3° | 29.7° |
| C3 | C7 | N6 | H19 | 179.6° | 179.9° |
| O28 | C27 | C4 | C5 | 32.9° | 85.0° |
| O28 | C27 | C29 | H16 | 0.0° | 175.0° |
| O28 | C27 | C29 | H17 | 120.0° | 65.0° |
| O28 | C27 | C29 | H18 | 120.0° | 55.0° |
| C27 | C4 | C5 | N6 | 178.1° | 179.9° |
| C27 | C4 | C5 | C26 | 3.0° | 0.1° |
| C4 | C27 | C29 | H16 | 175.1° | 5.0° |
| C4 | C27 | C29 | H17 | 55.1° | 115.0° |
| C4 | C27 | C29 | H18 | 64.9° | 125.0° |
| C4 | C5 | N6 | C7 | 0.0° | 0.2° |
| C4 | C5 | N6 | C26 | 179.0° | 180.0° |
| C4 | C5 | C26 | H13 | 89.3° | 94.9° |
| C4 | C5 | C26 | H14 | 150.7° | 145.1° |
| C4 | C5 | C26 | H15 | 30.7° | 25.1° |
| C4 | C5 | N6 | H19 | 180.0° | 179.9° |
| C8 | C7 | N6 | C5 | 177.0° | 179.7° |
| C8 | C7 | N6 | H19 | 3.0° | 0.1° |
| O9 | C8 | C7 | N6 | 33.2° | 75.7° |
| C7 | N6 | C5 | H19 | 180.0° | 179.7° |
| C7 | N6 | C5 | C26 | 179.0° | 179.7° |
| C12 | C13 | S18 | O20 | 164.6° | 23.6° |
| C12 | C13 | S18 | N21 | 76.9° | 90.0° |
| C12 | C13 | S18 | O19 | 42.1° | 156.5° |
| C12 | C13 | C14 | H7 | 179.2° | 180.0° |
| C13 | S18 | O20 | N21 | 118.5° | 114.1° |
| C13 | S18 | O20 | O19 | 122.2° | 122.9° |
| C13 | S18 | N21 | O19 | 119.9° | 113.6° |
| C13 | S18 | N21 | C22 | 71.4° | 65.0° |
| S18 | C13 | C12 | H6 | 0.6° | 0.1° |
| S18 | C13 | C14 | H7 | 0.2° | 0.0° |
| C13 | S18 | N21 | H21 | 50.2° | 114.9° |
| N6 | C5 | C26 | H13 | 89.4° | 85.1° |
| N6 | C5 | C26 | H14 | 30.6° | 34.9° |
| N6 | C5 | C26 | H15 | 150.6° | 154.9° |
| C5 | C26 | H13 | H14 | 120.0° | 120.0° |
| C5 | C26 | H13 | H15 | 120.0° | 120.0° |
| C5 | C26 | H14 | H15 | 120.0° | 120.0° |
| C26 | C5 | N6 | H19 | 1.0° | 0.0° |
| O20 | S18 | N21 | O19 | 120.5° | 132.9° |
| O20 | S18 | N21 | C22 | 169.0° | 178.5° |
| O20 | S18 | N21 | H21 | 69.4° | 1.4° |
| S18 | N21 | C22 | H21 | 121.6° | 179.9° |
| S18 | N21 | C22 | H10 | 180.0° | 59.9° |
| S18 | N21 | C22 | H11 | 60.0° | 60.1° |
| S18 | N21 | C22 | H12 | 60.0° | 180.0° |
| O19 | S18 | N21 | C22 | 48.5° | 48.6° |
| O19 | S18 | N21 | H21 | 170.1° | 131.5° |
| N21 | C22 | H10 | H11 | 120.0° | 120.0° |
| N21 | C22 | H10 | H12 | 120.0° | 120.0° |
| N21 | C22 | H11 | H12 | 120.0° | 119.9° |
| H1 | C1 | H2 | H3 | 119.9° | 120.0° |
| H1 | C1 | C2 | H4 | 60.0° | 60.0° |
| H1 | C1 | C2 | H5 | 60.0° | 180.0° |
| H2 | C1 | C2 | H4 | 60.0° | 180.0° |
| H2 | C1 | C2 | H5 | 180.0° | 59.9° |
| H3 | C1 | C2 | H4 | 179.9° | 60.0° |
| H3 | C1 | C2 | H5 | 60.0° | 60.0° |
| H7 | C14 | C15 | H8 | 0.2° | 0.4° |
| H9 | C17 | C6 | H20 | 10.5° | 0.2° |
| H10 | C22 | H11 | H12 | 120.0° | 120.1° |
| H10 | C22 | N21 | H21 | 58.4° | 120.0° |
| H11 | C22 | N21 | H21 | 178.4° | 120.0° |
| H12 | C22 | N21 | H21 | 61.6° | 0.1° |
| H13 | C26 | H14 | H15 | 120.0° | 120.0° |
| H16 | C29 | H17 | H18 | 120.0° | 120.0° |
