2EM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C2 | sing | 1.51Å | 1.51Å | |
| C3 | N | sing | 1.47Å | 1.47Å | |
| C16 | C17 | doub | 1.36Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.39Å | 1.38Å | Aromatic |
| C17 | C12 | sing | 1.41Å | 1.39Å | Aromatic |
| C15 | C14 | doub | 1.37Å | 1.38Å | Aromatic |
| C12 | C2 | sing | 1.45Å | 1.43Å | Aromatic |
| C12 | C13 | doub | 1.40Å | 1.41Å | Aromatic |
| C2 | C1 | doub | 1.32Å | 1.35Å | Aromatic |
| C14 | C13 | sing | 1.40Å | 1.39Å | Aromatic |
| C13 | S1 | sing | 1.76Å | 1.74Å | Aromatic |
| C1 | S1 | sing | 1.75Å | 1.74Å | Aromatic |
| C1 | C | sing | 1.51Å | 1.50Å | |
| N | C4 | sing | 1.47Å | 1.46Å | |
| C4 | C5 | sing | 1.53Å | 1.51Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C6 | N1 | sing | 1.46Å | 1.46Å | |
| N1 | C7 | sing | 1.35Å | 1.35Å | |
| C7 | O | doub | 1.22Å | 1.23Å | |
| C7 | N2 | sing | 1.35Å | 1.39Å | |
| N2 | C8 | sing | 1.41Å | 1.41Å | |
| C8 | C9 | doub | 1.34Å | 1.38Å | Aromatic |
| C8 | C11 | sing | 1.39Å | 1.43Å | Aromatic |
| C9 | S | sing | 1.76Å | 1.70Å | Aromatic |
| C11 | C10 | doub | 1.33Å | 1.35Å | Aromatic |
| S | C10 | sing | 1.76Å | 1.71Å | Aromatic |
| N2 | H1 | sing | 0.97Å | 1.00Å | |
| C11 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H4 | sing | 1.08Å | 1.08Å | |
| N1 | H5 | sing | 0.97Å | 1.00Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C4 | H10 | sing | 1.09Å | 1.10Å | |
| C4 | H11 | sing | 1.09Å | 1.10Å | |
| N | H12 | sing | 1.01Å | 1.00Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C3 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H16 | sing | 1.08Å | 1.08Å | |
| C16 | H17 | sing | 1.08Å | 1.08Å | |
| C15 | H18 | sing | 1.08Å | 1.08Å | |
| C14 | H19 | sing | 1.08Å | 1.08Å | |
| C | H20 | sing | 1.09Å | 1.10Å | |
| C | H21 | sing | 1.09Å | 1.10Å | |
| C | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C3 | N | 116.2° | 109.5° |
| C3 | C2 | C12 | 119.4° | 122.6° |
| C3 | C2 | C1 | 123.3° | 122.6° |
| C2 | C3 | H14 | 107.7° | 109.5° |
| C2 | C3 | H15 | 107.8° | 109.5° |
| C3 | N | C4 | 118.6° | 111.0° |
| C3 | N | H12 | 107.1° | 111.0° |
| N | C3 | H14 | 107.8° | 109.5° |
| N | C3 | H15 | 107.8° | 109.5° |
| C17 | C16 | C15 | 120.7° | 120.6° |
| C16 | C17 | C12 | 120.1° | 120.4° |
| C16 | C17 | H16 | 120.0° | 119.8° |
| C17 | C16 | H17 | 119.7° | 119.7° |
| C16 | C15 | C14 | 120.5° | 120.2° |
| C15 | C16 | H17 | 119.6° | 119.8° |
| C16 | C15 | H18 | 119.8° | 119.9° |
| C17 | C12 | C2 | 133.0° | 129.3° |
| C17 | C12 | C13 | 118.4° | 118.8° |
| C12 | C17 | H16 | 119.9° | 119.8° |
| C15 | C14 | C13 | 119.1° | 120.2° |
| C14 | C15 | H18 | 119.8° | 119.9° |
| C15 | C14 | H19 | 120.5° | 119.9° |
| C2 | C12 | C13 | 108.6° | 111.9° |
| C12 | C2 | C1 | 117.2° | 114.9° |
| C12 | C13 | C14 | 121.2° | 119.8° |
| C12 | C13 | S1 | 112.2° | 109.7° |
| C2 | C1 | S1 | 109.8° | 111.4° |
| C2 | C1 | C | 132.0° | 124.3° |
| C14 | C13 | S1 | 126.6° | 130.5° |
| C13 | C14 | H19 | 120.4° | 119.9° |
| C13 | S1 | C1 | 92.1° | 92.2° |
| S1 | C1 | C | 118.2° | 124.3° |
| C1 | C | H20 | 109.5° | 109.4° |
| C1 | C | H21 | 109.5° | 109.5° |
| C1 | C | H22 | 109.4° | 109.5° |
| N | C4 | C5 | 112.8° | 109.5° |
| N | C4 | H10 | 108.6° | 109.5° |
| N | C4 | H11 | 108.6° | 109.5° |
| C4 | N | H12 | 107.2° | 111.0° |
| C4 | C5 | C6 | 112.1° | 109.5° |
| C4 | C5 | H8 | 108.8° | 109.5° |
| C4 | C5 | H9 | 108.8° | 109.4° |
| C5 | C4 | H10 | 108.6° | 109.5° |
| C5 | C4 | H11 | 108.6° | 109.4° |
| C5 | C6 | N1 | 112.4° | 109.5° |
| C5 | C6 | H6 | 108.7° | 109.4° |
| C5 | C6 | H7 | 108.7° | 109.4° |
| C6 | C5 | H8 | 108.8° | 109.4° |
| C6 | C5 | H9 | 108.8° | 109.5° |
| C6 | N1 | C7 | 122.3° | 120.0° |
| C6 | N1 | H5 | 118.8° | 120.0° |
| N1 | C6 | H6 | 108.7° | 109.5° |
| N1 | C6 | H7 | 108.8° | 109.5° |
| N1 | C7 | O | 122.9° | 120.0° |
| N1 | C7 | N2 | 114.6° | 120.0° |
| C7 | N1 | H5 | 118.8° | 120.0° |
| O | C7 | N2 | 122.4° | 120.0° |
| C7 | N2 | C8 | 129.0° | 120.0° |
| C7 | N2 | H1 | 115.5° | 120.0° |
| N2 | C8 | C9 | 129.9° | 122.6° |
| N2 | C8 | C11 | 118.4° | 122.7° |
| C8 | N2 | H1 | 115.5° | 120.1° |
| C9 | C8 | C11 | 111.6° | 114.7° |
| C8 | C9 | S | 111.0° | 109.6° |
| C8 | C9 | H4 | 124.5° | 125.2° |
| C8 | C11 | C10 | 113.4° | 114.9° |
| C8 | C11 | H2 | 123.3° | 122.5° |
| C9 | S | C10 | 93.2° | 91.0° |
| S | C9 | H4 | 124.5° | 125.2° |
| C11 | C10 | S | 110.8° | 109.7° |
| C10 | C11 | H2 | 123.3° | 122.6° |
| C11 | C10 | H3 | 124.6° | 125.2° |
| S | C10 | H3 | 124.6° | 125.1° |
| H6 | C6 | H7 | 109.5° | 109.4° |
| H8 | C5 | H9 | 109.4° | 109.5° |
| H10 | C4 | H11 | 109.4° | 109.5° |
| H14 | C3 | H15 | 109.5° | 109.4° |
| H20 | C | H21 | 109.4° | 109.5° |
| H20 | C | H22 | 109.5° | 109.5° |
| H21 | C | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C3 | N | H14 | 121.0° | 120.0° |
| C2 | C3 | N | H15 | 121.0° | 120.0° |
| C3 | C2 | C12 | C17 | 3.9° | 0.0° |
| C3 | C2 | C12 | C1 | 176.3° | 179.7° |
| C3 | C2 | C12 | C13 | 175.8° | 180.0° |
| C3 | C2 | C1 | S1 | 175.3° | 179.9° |
| C3 | C2 | C1 | C | 4.4° | 0.1° |
| C2 | C3 | N | C4 | 45.3° | 180.0° |
| C2 | C3 | N | H12 | 166.6° | 56.1° |
| C2 | C3 | H14 | H15 | 116.9° | 120.0° |
| N | C3 | C2 | C12 | 97.0° | 89.8° |
| N | C3 | C2 | C1 | 86.9° | 90.0° |
| C3 | N | C4 | H12 | 121.3° | 124.0° |
| C3 | N | C4 | C5 | 178.5° | 180.0° |
| C3 | N | C4 | H10 | 61.0° | 60.0° |
| C3 | N | C4 | H11 | 58.0° | 60.0° |
| N | C3 | H14 | H15 | 116.9° | 120.0° |
| C17 | C16 | C15 | H17 | 180.0° | 180.0° |
| C16 | C17 | C12 | H16 | 180.0° | 180.0° |
| C17 | C16 | C15 | C14 | 0.1° | 0.0° |
| C16 | C17 | C12 | C2 | 179.7° | 180.0° |
| C16 | C17 | C12 | C13 | 0.0° | 0.0° |
| C17 | C16 | C15 | H18 | 179.9° | 179.9° |
| C15 | C16 | C17 | C12 | 0.0° | 0.0° |
| C16 | C15 | C14 | H18 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 0.3° | 0.0° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C16 | C15 | C14 | H19 | 179.7° | 180.0° |
| C17 | C12 | C2 | C13 | 179.7° | 180.0° |
| C17 | C12 | C2 | C1 | 179.8° | 179.8° |
| C17 | C12 | C13 | C14 | 0.2° | 0.0° |
| C17 | C12 | C13 | S1 | 179.7° | 180.0° |
| C12 | C17 | C16 | H17 | 180.0° | 180.0° |
| C15 | C14 | C13 | C12 | 0.3° | 0.0° |
| C15 | C14 | C13 | H19 | 180.0° | 179.9° |
| C15 | C14 | C13 | S1 | 179.5° | 180.0° |
| C14 | C15 | C16 | H17 | 179.9° | 180.0° |
| C2 | C12 | C13 | C14 | 179.9° | 180.0° |
| C2 | C12 | C13 | S1 | 0.1° | 0.0° |
| C12 | C2 | C1 | S1 | 0.8° | 0.4° |
| C12 | C2 | C1 | C | 179.5° | 179.7° |
| C12 | C2 | C3 | H14 | 142.0° | 150.3° |
| C12 | C2 | C3 | H15 | 24.0° | 30.3° |
| C2 | C12 | C17 | H16 | 0.3° | 0.0° |
| C13 | C12 | C2 | C1 | 0.5° | 0.3° |
| C12 | C13 | C14 | S1 | 179.8° | 180.0° |
| C12 | C13 | S1 | C1 | 0.5° | 0.2° |
| C13 | C12 | C17 | H16 | 180.0° | 180.0° |
| C12 | C13 | C14 | H19 | 179.7° | 180.0° |
| C2 | C1 | S1 | C13 | 0.7° | 0.3° |
| C2 | C1 | S1 | C | 179.8° | 179.9° |
| C1 | C2 | C3 | H14 | 34.0° | 30.0° |
| C1 | C2 | C3 | H15 | 152.1° | 150.0° |
| C2 | C1 | C | H20 | 179.7° | 90.1° |
| C2 | C1 | C | H21 | 59.7° | 150.0° |
| C2 | C1 | C | H22 | 60.3° | 30.0° |
| C14 | C13 | S1 | C1 | 179.7° | 179.8° |
| C13 | C14 | C15 | H18 | 179.7° | 179.9° |
| C13 | S1 | C1 | C | 179.5° | 179.8° |
| S1 | C13 | C14 | H19 | 0.5° | 0.0° |
| S1 | C1 | C | H20 | 0.0° | 89.9° |
| S1 | C1 | C | H21 | 120.0° | 30.1° |
| S1 | C1 | C | H22 | 120.0° | 150.1° |
| C1 | C | H20 | H21 | 120.0° | 120.0° |
| C1 | C | H20 | H22 | 120.0° | 120.1° |
| C1 | C | H21 | H22 | 120.0° | 120.1° |
| N | C4 | C5 | H10 | 120.5° | 120.0° |
| N | C4 | C5 | H11 | 120.5° | 120.0° |
| N | C4 | C5 | C6 | 174.5° | 180.0° |
| N | C4 | C5 | H8 | 54.1° | 60.0° |
| N | C4 | C5 | H9 | 65.1° | 60.0° |
| N | C4 | H10 | H11 | 118.4° | 120.0° |
| C4 | N | C3 | H14 | 75.6° | 60.0° |
| C4 | N | C3 | H15 | 166.3° | 60.0° |
| C4 | C5 | C6 | H8 | 120.4° | 120.0° |
| C4 | C5 | C6 | H9 | 120.4° | 120.0° |
| C4 | C5 | C6 | N1 | 75.4° | 180.0° |
| C4 | C5 | C6 | H6 | 45.0° | 60.0° |
| C4 | C5 | C6 | H7 | 164.2° | 59.9° |
| C4 | C5 | H8 | H9 | 118.8° | 120.0° |
| C5 | C4 | H10 | H11 | 118.5° | 120.0° |
| C5 | C4 | N | H12 | 57.2° | 56.1° |
| C5 | C6 | N1 | H6 | 120.4° | 120.0° |
| C5 | C6 | N1 | H7 | 120.4° | 120.0° |
| C5 | C6 | N1 | C7 | 170.8° | 180.0° |
| C5 | C6 | N1 | H5 | 9.2° | 0.1° |
| C5 | C6 | H6 | H7 | 118.7° | 119.9° |
| C6 | C5 | H8 | H9 | 118.8° | 120.0° |
| C6 | C5 | C4 | H10 | 65.0° | 60.0° |
| C6 | C5 | C4 | H11 | 54.0° | 60.0° |
| C6 | N1 | C7 | H5 | 180.0° | 179.9° |
| C6 | N1 | C7 | O | 4.9° | 0.0° |
| C6 | N1 | C7 | N2 | 177.9° | 179.8° |
| N1 | C6 | H6 | H7 | 118.7° | 120.1° |
| N1 | C6 | C5 | H8 | 164.2° | 60.0° |
| N1 | C6 | C5 | H9 | 45.0° | 60.0° |
| N1 | C7 | O | N2 | 177.0° | 179.8° |
| N1 | C7 | N2 | C8 | 176.7° | 175.5° |
| N1 | C7 | N2 | H1 | 3.3° | 4.5° |
| C7 | N1 | C6 | H6 | 50.4° | 60.0° |
| C7 | N1 | C6 | H7 | 68.8° | 60.0° |
| O | C7 | N2 | C8 | 6.1° | 4.7° |
| O | C7 | N2 | H1 | 174.0° | 175.3° |
| O | C7 | N1 | H5 | 175.1° | 179.9° |
| C7 | N2 | C8 | H1 | 180.0° | 179.9° |
| C7 | N2 | C8 | C9 | 7.3° | 148.5° |
| C7 | N2 | C8 | C11 | 175.1° | 31.8° |
| N2 | C7 | N1 | H5 | 2.1° | 0.3° |
| N2 | C8 | C9 | C11 | 177.7° | 179.7° |
| N2 | C8 | C9 | S | 177.4° | 179.9° |
| N2 | C8 | C11 | C10 | 178.1° | 180.0° |
| N2 | C8 | C11 | H2 | 1.9° | 0.0° |
| N2 | C8 | C9 | H4 | 2.6° | 0.0° |
| C8 | C9 | S | H4 | 180.0° | 179.9° |
| C9 | C8 | C11 | C10 | 0.1° | 0.2° |
| C8 | C9 | S | C10 | 0.5° | 0.3° |
| C9 | C8 | N2 | H1 | 172.7° | 31.6° |
| C9 | C8 | C11 | H2 | 179.9° | 179.7° |
| C11 | C8 | C9 | S | 0.3° | 0.3° |
| C8 | C11 | C10 | H2 | 180.0° | 180.0° |
| C8 | C11 | C10 | S | 0.4° | 0.0° |
| C11 | C8 | N2 | H1 | 4.9° | 148.1° |
| C8 | C11 | C10 | H3 | 179.6° | 180.0° |
| C11 | C8 | C9 | H4 | 179.7° | 179.7° |
| C9 | S | C10 | C11 | 0.5° | 0.2° |
| C9 | S | C10 | H3 | 179.5° | 179.8° |
| C11 | C10 | S | H3 | 180.0° | 180.0° |
| S | C10 | C11 | H2 | 179.6° | 180.0° |
| C10 | S | C9 | H4 | 179.5° | 179.8° |
| H2 | C11 | C10 | H3 | 0.4° | 0.0° |
| H5 | N1 | C6 | H6 | 129.6° | 120.0° |
| H5 | N1 | C6 | H7 | 111.2° | 120.0° |
| H6 | C6 | C5 | H8 | 75.4° | NaN° |
| H6 | C6 | C5 | H9 | 165.4° | 60.0° |
| H7 | C6 | C5 | H8 | 43.8° | 60.1° |
| H7 | C6 | C5 | H9 | 75.4° | 179.9° |
| H8 | C5 | C4 | H10 | 174.6° | 180.0° |
| H8 | C5 | C4 | H11 | 66.4° | 60.0° |
| H9 | C5 | C4 | H10 | 55.4° | 60.0° |
| H9 | C5 | C4 | H11 | 174.4° | 180.0° |
| H10 | C4 | N | H12 | 177.7° | 64.0° |
| H11 | C4 | N | H12 | 63.3° | 176.0° |
| H12 | N | C3 | H14 | 45.7° | 63.9° |
| H12 | N | C3 | H15 | 72.4° | 176.1° |
| H16 | C17 | C16 | H17 | 0.0° | 0.0° |
| H17 | C16 | C15 | H18 | 0.2° | 0.0° |
| H18 | C15 | C14 | H19 | 0.3° | 0.0° |
| H20 | C | H21 | H22 | 120.0° | 120.0° |
