4GB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C11 | sing | 1.55Å | 1.53Å | |
| C12 | C13 | sing | 1.55Å | 1.52Å | |
| C11 | C10 | sing | 1.50Å | 1.53Å | |
| O1 | C4 | doub | 1.21Å | 1.23Å | |
| C3 | C4 | sing | 1.51Å | 1.51Å | |
| C13 | N2 | sing | 1.44Å | 1.48Å | |
| C4 | N1 | sing | 1.35Å | 1.34Å | |
| C10 | C9 | sing | 1.53Å | 1.52Å | |
| N1 | C5 | sing | 1.40Å | 1.41Å | |
| N2 | C8 | sing | 1.50Å | 1.48Å | |
| N2 | S2 | sing | 1.66Å | 1.63Å | |
| O3 | S2 | doub | 1.42Å | 1.43Å | |
| C9 | C8 | sing | 1.46Å | 1.52Å | |
| C6 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C16 | sing | 1.39Å | 1.41Å | Aromatic |
| S2 | C7 | sing | 1.76Å | 1.76Å | |
| S2 | O2 | doub | 1.42Å | 1.43Å | |
| C7 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | O4 | sing | 1.36Å | 1.37Å | |
| C16 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| O4 | C17 | sing | 1.43Å | 1.43Å | |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C6 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| N1 | H19 | sing | 0.97Å | 1.00Å | |
| C3 | H20 | sing | 1.09Å | 1.10Å | |
| C3 | H21 | sing | 1.09Å | 1.10Å | |
| C3 | H22 | sing | 1.09Å | 1.10Å | |
| C17 | S1 | sing | 1.81Å | 24.63Å | |
| S1 | C2 | sing | 1.81Å | 0.00Å | |
| C2 | C18 | sing | 1.53Å | 0.00Å | |
| C2 | H18 | sing | 1.09Å | 0.00Å | |
| C2 | H23 | sing | 1.09Å | 0.00Å | |
| C18 | H24 | sing | 1.09Å | 0.00Å | |
| C18 | H25 | sing | 1.09Å | 0.00Å | |
| C18 | H26 | sing | 1.09Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C12 | C13 | 115.2° | 110.1° |
| C12 | C11 | C10 | 117.3° | 110.8° |
| C11 | C12 | H3 | 108.0° | 109.3° |
| C11 | C12 | H4 | 108.0° | 109.3° |
| C12 | C11 | H5 | 107.5° | 109.2° |
| C12 | C11 | H6 | 107.5° | 109.2° |
| C12 | C13 | N2 | 117.9° | 116.1° |
| C12 | C13 | H1 | 107.3° | 108.1° |
| C12 | C13 | H2 | 107.3° | 108.0° |
| C13 | C12 | H3 | 108.0° | 109.4° |
| C13 | C12 | H4 | 108.0° | 109.4° |
| C11 | C10 | C9 | 116.9° | 105.4° |
| C10 | C11 | H5 | 107.5° | 109.2° |
| C10 | C11 | H6 | 107.5° | 109.2° |
| C11 | C10 | H7 | 107.6° | 110.2° |
| C11 | C10 | H8 | 107.6° | 110.3° |
| O1 | C4 | C3 | 121.6° | 120.0° |
| O1 | C4 | N1 | 124.1° | 120.0° |
| C3 | C4 | N1 | 114.2° | 120.0° |
| C4 | C3 | H20 | 109.5° | 109.5° |
| C4 | C3 | H21 | 109.5° | 109.5° |
| C4 | C3 | H22 | 109.5° | 109.5° |
| C13 | N2 | C8 | 126.1° | 118.9° |
| C13 | N2 | S2 | 116.7° | 120.5° |
| N2 | C13 | H1 | 107.3° | 108.2° |
| N2 | C13 | H2 | 107.3° | 108.2° |
| C4 | N1 | C5 | 128.3° | 120.0° |
| C4 | N1 | H19 | 115.8° | 120.0° |
| C10 | C9 | C8 | 114.6° | 114.3° |
| C9 | C10 | H7 | 107.6° | 110.3° |
| C9 | C10 | H8 | 107.6° | 110.2° |
| C10 | C9 | H9 | 108.2° | 108.5° |
| C10 | C9 | H10 | 108.2° | 108.5° |
| N1 | C5 | C6 | 122.9° | 120.1° |
| N1 | C5 | C16 | 117.8° | 120.1° |
| C5 | N1 | H19 | 115.9° | 120.0° |
| C8 | N2 | S2 | 117.2° | 120.6° |
| N2 | C8 | C9 | 117.8° | 107.5° |
| N2 | C8 | H11 | 107.4° | 109.8° |
| N2 | C8 | H12 | 107.4° | 109.8° |
| N2 | S2 | O3 | 106.5° | 106.4° |
| N2 | S2 | C7 | 106.4° | 107.2° |
| N2 | S2 | O2 | 107.1° | 106.4° |
| O3 | S2 | C7 | 108.1° | 106.4° |
| O3 | S2 | O2 | 119.7° | 123.1° |
| C8 | C9 | H9 | 108.2° | 108.5° |
| C8 | C9 | H10 | 108.2° | 108.5° |
| C9 | C8 | H11 | 107.4° | 109.6° |
| C9 | C8 | H12 | 107.4° | 110.1° |
| C5 | C6 | C7 | 120.3° | 120.0° |
| C6 | C5 | C16 | 119.1° | 119.8° |
| C5 | C6 | H13 | 119.9° | 120.0° |
| C6 | C7 | S2 | 119.1° | 119.9° |
| C6 | C7 | C14 | 120.8° | 120.2° |
| C7 | C6 | H13 | 119.9° | 120.0° |
| C5 | C16 | O4 | 114.6° | 120.0° |
| C5 | C16 | C15 | 120.1° | 119.9° |
| C7 | S2 | O2 | 108.3° | 106.4° |
| S2 | C7 | C14 | 119.8° | 119.9° |
| C7 | C14 | C15 | 119.6° | 120.2° |
| C7 | C14 | H14 | 120.2° | 119.9° |
| O4 | C16 | C15 | 125.2° | 120.1° |
| C16 | O4 | C17 | 118.1° | 117.0° |
| C16 | C15 | C14 | 120.0° | 120.0° |
| C16 | C15 | H15 | 120.0° | 120.0° |
| O4 | C17 | H16 | 121.8° | 109.5° |
| O4 | C17 | H17 | 121.8° | 109.5° |
| O4 | C17 | S1 | 48.2° | 109.5° |
| C15 | C14 | H14 | 120.2° | 119.9° |
| C14 | C15 | H15 | 120.0° | 120.0° |
| H1 | C13 | H2 | 109.5° | 108.0° |
| H3 | C12 | H4 | 109.4° | 109.3° |
| H5 | C11 | H6 | 109.5° | 109.2° |
| H7 | C10 | H8 | 109.5° | 110.3° |
| H9 | C9 | H10 | 109.5° | 108.3° |
| H11 | C8 | H12 | 109.5° | 109.9° |
| H16 | C17 | H17 | 109.5° | 109.5° |
| H16 | C17 | S1 | 121.8° | 109.5° |
| H17 | C17 | S1 | 121.8° | 109.5° |
| H20 | C3 | H21 | 109.4° | 109.5° |
| H20 | C3 | H22 | 109.4° | 109.5° |
| H21 | C3 | H22 | 109.4° | 109.4° |
| C17 | S1 | C2 | 90.0° | 103.0° |
| S1 | C2 | C18 | 90.0° | 109.4° |
| S1 | C2 | H18 | 90.0° | 109.5° |
| S1 | C2 | H23 | 90.0° | 109.5° |
| C18 | C2 | H18 | 90.0° | 109.4° |
| C18 | C2 | H23 | 90.0° | 109.4° |
| C2 | C18 | H24 | 90.0° | 109.5° |
| C2 | C18 | H25 | 90.0° | 109.5° |
| C2 | C18 | H26 | 90.0° | 109.5° |
| H18 | C2 | H23 | 90.0° | 109.5° |
| H24 | C18 | H25 | 90.0° | 109.4° |
| H24 | C18 | H26 | 90.0° | 109.4° |
| H25 | C18 | H26 | 90.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C12 | C13 | H3 | 120.9° | 120.2° |
| C11 | C12 | C13 | H4 | 120.8° | 120.2° |
| C12 | C11 | C10 | H5 | 121.1° | 120.3° |
| C12 | C11 | C10 | H6 | 121.1° | 120.3° |
| C11 | C12 | C13 | N2 | 65.3° | 41.4° |
| C12 | C11 | C10 | C9 | 61.7° | 97.7° |
| C11 | C12 | C13 | H1 | 173.5° | 163.1° |
| C11 | C12 | C13 | H2 | 55.9° | 80.2° |
| C11 | C12 | H3 | H4 | 117.4° | 119.6° |
| C12 | C11 | H5 | H6 | 116.5° | 119.3° |
| C12 | C11 | C10 | H7 | 177.2° | 143.3° |
| C12 | C11 | C10 | H8 | 59.3° | 21.2° |
| C13 | C12 | C11 | C10 | 75.3° | 38.9° |
| C12 | C13 | N2 | H1 | 121.2° | 121.7° |
| C12 | C13 | N2 | H2 | 121.2° | 121.5° |
| C12 | C13 | N2 | C8 | 12.3° | 91.6° |
| C12 | C13 | N2 | S2 | 164.5° | 88.7° |
| C12 | C13 | H1 | H2 | 116.2° | 116.7° |
| C13 | C12 | H3 | H4 | 117.4° | 119.7° |
| C13 | C12 | C11 | H5 | 45.9° | 81.4° |
| C13 | C12 | C11 | H6 | 163.6° | 159.2° |
| C11 | C10 | C9 | H7 | 121.1° | 119.0° |
| C11 | C10 | C9 | H8 | 121.0° | 119.0° |
| C11 | C10 | C9 | C8 | 63.3° | 89.4° |
| C10 | C11 | C12 | H3 | 45.6° | 159.1° |
| C10 | C11 | C12 | H4 | 163.9° | 81.4° |
| C10 | C11 | H5 | H6 | 116.5° | 119.4° |
| C11 | C10 | H7 | H8 | 116.6° | 122.0° |
| C11 | C10 | C9 | H9 | 57.5° | 31.8° |
| C11 | C10 | C9 | H10 | 176.0° | 149.4° |
| O1 | C4 | C3 | N1 | 179.5° | 179.9° |
| O1 | C4 | N1 | C5 | 8.9° | 4.3° |
| O1 | C4 | N1 | H19 | 171.1° | 175.6° |
| O1 | C4 | C3 | H20 | 0.0° | 89.9° |
| O1 | C4 | C3 | H21 | 120.0° | 30.1° |
| O1 | C4 | C3 | H22 | 120.0° | 150.1° |
| C3 | C4 | N1 | C5 | 171.5° | 175.6° |
| C3 | C4 | N1 | H19 | 8.4° | 4.6° |
| C4 | C3 | H20 | H21 | 120.0° | 120.0° |
| C4 | C3 | H20 | H22 | 120.0° | 120.0° |
| C4 | C3 | H21 | H22 | 120.0° | 120.0° |
| C13 | N2 | C8 | S2 | 176.8° | 179.7° |
| C13 | N2 | S2 | O3 | 0.3° | 23.9° |
| C13 | N2 | C8 | C9 | 50.7° | 70.4° |
| C13 | N2 | S2 | C7 | 114.9° | 89.7° |
| C13 | N2 | S2 | O2 | 129.5° | 156.8° |
| N2 | C13 | H1 | H2 | 116.1° | 116.9° |
| N2 | C13 | C12 | H3 | 55.6° | 78.8° |
| N2 | C13 | C12 | H4 | 173.9° | 161.6° |
| C13 | N2 | C8 | H11 | 70.5° | 48.8° |
| C13 | N2 | C8 | H12 | 171.9° | 169.8° |
| C4 | N1 | C5 | H19 | 180.0° | 179.9° |
| C4 | N1 | C5 | C6 | 27.2° | 34.6° |
| C4 | N1 | C5 | C16 | 158.8° | 145.4° |
| N1 | C4 | C3 | H20 | 179.5° | 90.0° |
| N1 | C4 | C3 | H21 | 60.5° | 150.0° |
| N1 | C4 | C3 | H22 | 59.5° | 30.0° |
| C10 | C9 | C8 | N2 | 74.3° | 58.4° |
| C10 | C9 | C8 | H9 | 120.7° | 121.3° |
| C10 | C9 | C8 | H10 | 120.7° | 121.2° |
| C9 | C10 | C11 | H5 | 59.4° | 22.6° |
| C9 | C10 | C11 | H6 | 177.1° | 142.0° |
| C9 | C10 | H7 | H8 | 116.6° | 122.0° |
| C10 | C9 | H9 | H10 | 117.7° | 117.6° |
| C10 | C9 | C8 | H11 | 46.9° | 60.9° |
| C10 | C9 | C8 | H12 | 164.5° | 178.1° |
| N1 | C5 | C6 | C16 | 173.9° | 180.0° |
| N1 | C5 | C6 | C7 | 172.2° | 180.0° |
| N1 | C5 | C16 | O4 | 8.9° | 0.0° |
| N1 | C5 | C16 | C15 | 171.4° | 179.8° |
| N1 | C5 | C6 | H13 | 7.9° | 0.0° |
| C8 | N2 | S2 | O3 | 177.4° | 156.5° |
| N2 | C8 | C9 | H11 | 121.2° | 119.3° |
| N2 | C8 | C9 | H12 | 121.2° | 119.6° |
| C8 | N2 | S2 | C7 | 62.2° | 90.0° |
| C8 | N2 | S2 | O2 | 53.4° | 23.6° |
| C8 | N2 | C13 | H1 | 133.6° | 146.7° |
| C8 | N2 | C13 | H2 | 108.9° | 29.9° |
| N2 | C8 | C9 | H9 | 46.4° | 62.8° |
| N2 | C8 | C9 | H10 | 164.9° | 179.6° |
| N2 | C8 | H11 | H12 | 116.2° | 120.9° |
| N2 | S2 | O3 | C7 | 114.0° | 114.1° |
| N2 | S2 | O3 | O2 | 121.5° | 122.9° |
| S2 | N2 | C8 | C9 | 132.5° | 109.9° |
| N2 | S2 | C7 | C6 | 81.6° | 89.7° |
| N2 | S2 | C7 | O2 | 114.9° | 113.5° |
| N2 | S2 | C7 | C14 | 92.5° | 90.0° |
| S2 | N2 | C13 | H1 | 43.3° | 33.0° |
| S2 | N2 | C13 | H2 | 74.3° | 149.7° |
| S2 | N2 | C8 | H11 | 106.4° | 130.8° |
| S2 | N2 | C8 | H12 | 11.2° | 9.9° |
| O3 | S2 | C7 | C6 | 32.5° | 156.7° |
| O3 | S2 | C7 | O2 | 131.1° | 132.9° |
| O3 | S2 | C7 | C14 | 153.4° | 23.6° |
| C8 | C9 | C10 | H7 | 175.6° | 151.6° |
| C8 | C9 | C10 | H8 | 57.8° | 29.5° |
| C8 | C9 | H9 | H10 | 117.7° | 117.6° |
| C9 | C8 | H11 | H12 | 116.3° | 121.1° |
| C5 | C6 | C7 | H13 | 180.0° | 180.0° |
| C5 | C6 | C7 | S2 | 173.0° | 180.0° |
| C5 | C6 | C7 | C14 | 1.1° | 0.2° |
| C6 | C5 | C16 | O4 | 176.9° | 180.0° |
| C6 | C5 | C16 | C15 | 2.9° | 0.3° |
| C6 | C5 | N1 | H19 | 152.8° | 145.3° |
| C7 | C6 | C5 | C16 | 1.7° | 0.0° |
| C6 | C7 | S2 | C14 | 174.1° | 179.7° |
| C6 | C7 | S2 | O2 | 163.5° | 23.8° |
| C6 | C7 | C14 | C15 | 2.9° | 0.2° |
| C6 | C7 | C14 | H14 | 177.1° | 179.7° |
| C5 | C16 | O4 | C15 | 179.7° | 179.7° |
| C5 | C16 | O4 | C17 | 171.4° | 179.8° |
| C5 | C16 | C15 | C14 | 1.1° | 0.3° |
| C16 | C5 | C6 | H13 | 178.2° | 180.0° |
| C5 | C16 | C15 | H15 | 178.9° | 179.7° |
| C16 | C5 | N1 | H19 | 21.2° | 34.7° |
| S2 | C7 | C14 | C15 | 171.1° | 179.9° |
| S2 | C7 | C6 | H13 | 7.0° | 0.1° |
| S2 | C7 | C14 | H14 | 8.9° | 0.0° |
| O2 | S2 | C7 | C14 | 22.3° | 156.4° |
| C7 | C14 | C15 | C16 | 1.7° | 0.1° |
| C7 | C14 | C15 | H14 | 180.0° | 179.9° |
| C14 | C7 | C6 | H13 | 178.9° | 179.8° |
| C7 | C14 | C15 | H15 | 178.3° | 180.0° |
| O4 | C16 | C15 | C14 | 178.6° | 180.0° |
| O4 | C16 | C15 | H15 | 1.4° | 0.0° |
| C16 | O4 | C17 | H16 | 71.1° | 165.0° |
| C16 | O4 | C17 | H17 | 141.2° | 45.0° |
| C16 | O4 | C17 | S1 | 35.0° | 75.0° |
| C15 | C16 | O4 | C17 | 8.8° | 0.0° |
| C16 | C15 | C14 | H15 | 180.0° | 179.9° |
| C16 | C15 | C14 | H14 | 178.2° | 180.0° |
| O4 | C17 | H16 | H17 | 151.2° | 120.0° |
| O4 | C17 | H16 | S1 | 57.5° | 120.0° |
| O4 | C17 | H17 | S1 | 57.5° | 120.0° |
| O4 | C17 | S1 | C2 | 90.0° | 75.0° |
| H1 | C13 | C12 | H3 | 65.7° | 42.9° |
| H1 | C13 | C12 | H4 | 52.6° | 76.7° |
| H2 | C13 | C12 | H3 | 176.8° | 159.6° |
| H2 | C13 | C12 | H4 | 64.9° | 40.0° |
| H3 | C12 | C11 | H5 | 166.7° | 38.8° |
| H3 | C12 | C11 | H6 | 75.5° | 80.6° |
| H4 | C12 | C11 | H5 | 75.0° | 158.3° |
| H4 | C12 | C11 | H6 | 42.7° | 39.0° |
| H5 | C11 | C10 | H7 | 61.7° | 96.4° |
| H5 | C11 | C10 | H8 | 179.6° | 141.5° |
| H6 | C11 | C10 | H7 | 56.1° | 23.0° |
| H6 | C11 | C10 | H8 | 61.8° | 99.1° |
| H7 | C10 | C9 | H9 | 63.6° | 87.1° |
| H7 | C10 | C9 | H10 | 54.9° | 30.4° |
| H8 | C10 | C9 | H9 | 178.5° | 150.8° |
| H8 | C10 | C9 | H10 | 63.0° | 91.7° |
| H9 | C9 | C8 | H11 | 167.6° | 177.8° |
| H9 | C9 | C8 | H12 | 74.8° | 56.8° |
| H10 | C9 | C8 | H11 | 73.9° | 60.3° |
| H10 | C9 | C8 | H12 | 43.7° | 60.7° |
| H14 | C14 | C15 | H15 | 1.8° | 0.1° |
| H16 | C17 | H17 | S1 | 151.3° | 120.0° |
| H16 | C17 | S1 | C2 | 90.0° | 45.0° |
| H17 | C17 | S1 | C2 | 90.0° | 165.0° |
| H20 | C3 | H21 | H22 | 119.9° | 120.0° |
| C17 | S1 | C2 | C18 | 90.0° | 180.0° |
| C17 | S1 | C2 | H18 | 90.0° | 60.1° |
| C17 | S1 | C2 | H23 | 90.0° | 60.0° |
| S1 | C2 | C18 | H18 | 90.0° | 120.0° |
| S1 | C2 | C18 | H23 | 90.0° | 120.0° |
| S1 | C2 | H18 | H23 | 90.0° | 120.1° |
| S1 | C2 | C18 | H24 | 90.0° | 60.0° |
| S1 | C2 | C18 | H25 | 90.0° | 180.0° |
| S1 | C2 | C18 | H26 | 90.0° | 60.0° |
| C18 | C2 | H18 | H23 | 90.0° | 120.0° |
| C2 | C18 | H24 | H25 | 90.0° | 120.0° |
| C2 | C18 | H24 | H26 | 90.0° | 120.0° |
| C2 | C18 | H25 | H26 | 90.0° | 120.0° |
| H18 | C2 | C18 | H24 | 90.0° | 60.0° |
| H18 | C2 | C18 | H25 | 90.0° | 60.0° |
| H18 | C2 | C18 | H26 | 90.0° | 179.9° |
| H23 | C2 | C18 | H24 | 90.0° | 180.0° |
| H23 | C2 | C18 | H25 | 90.0° | 60.0° |
| H23 | C2 | C18 | H26 | 90.0° | 60.1° |
| H24 | C18 | H25 | H26 | 90.0° | 120.0° |
