2EJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C5 | sing | 1.51Å | 1.50Å | |
| C4 | N1 | sing | 1.47Å | 1.47Å | |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.37Å | Aromatic |
| C5 | C10 | doub | 1.38Å | 1.37Å | Aromatic |
| C8 | C9 | doub | 1.40Å | 1.38Å | Aromatic |
| C10 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | C11 | sing | 1.43Å | 1.38Å | |
| C11 | C12 | trip | 1.17Å | 1.15Å | |
| N1 | C3 | sing | 1.47Å | 1.46Å | |
| C3 | C2 | sing | 1.53Å | 1.50Å | |
| C2 | C1 | sing | 1.53Å | 1.51Å | |
| C1 | N | sing | 1.46Å | 1.46Å | |
| N | C | sing | 1.35Å | 1.34Å | |
| C | O | doub | 1.22Å | 1.22Å | |
| C | N2 | sing | 1.35Å | 1.37Å | |
| N2 | C13 | sing | 1.41Å | 1.42Å | |
| C13 | C14 | doub | 1.34Å | 1.37Å | Aromatic |
| C13 | C16 | sing | 1.39Å | 1.43Å | Aromatic |
| C14 | S | sing | 1.76Å | 1.70Å | Aromatic |
| C16 | C15 | doub | 1.33Å | 1.34Å | Aromatic |
| C15 | S | sing | 1.76Å | 1.70Å | Aromatic |
| N2 | H1 | sing | 0.97Å | 1.00Å | |
| C16 | H2 | sing | 1.08Å | 1.08Å | |
| C15 | H3 | sing | 1.08Å | 1.08Å | |
| C14 | H4 | sing | 1.08Å | 1.08Å | |
| N | H5 | sing | 0.97Å | 1.00Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å | |
| N1 | H12 | sing | 1.01Å | 1.00Å | |
| C4 | H14 | sing | 1.09Å | 1.10Å | |
| C4 | H15 | sing | 1.09Å | 1.10Å | |
| C10 | H16 | sing | 1.08Å | 1.08Å | |
| C12 | H17 | sing | 1.05Å | 1.06Å | |
| C8 | H18 | sing | 1.08Å | 1.08Å | |
| C7 | H19 | sing | 1.08Å | 1.08Å | |
| C6 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C4 | N1 | 109.3° | 109.5° |
| C4 | C5 | C6 | 118.6° | 119.9° |
| C4 | C5 | C10 | 121.0° | 119.9° |
| C5 | C4 | H14 | 109.5° | 109.4° |
| C5 | C4 | H15 | 109.5° | 109.5° |
| C4 | N1 | C3 | 114.8° | 111.0° |
| C4 | N1 | H12 | 108.1° | 111.1° |
| N1 | C4 | H14 | 109.5° | 109.5° |
| N1 | C4 | H15 | 109.5° | 109.5° |
| C7 | C6 | C5 | 120.1° | 120.3° |
| C6 | C7 | C8 | 120.1° | 120.1° |
| C6 | C7 | H19 | 119.9° | 120.0° |
| C7 | C6 | H20 | 119.9° | 119.8° |
| C6 | C5 | C10 | 120.4° | 120.1° |
| C5 | C6 | H20 | 120.0° | 119.9° |
| C7 | C8 | C9 | 118.9° | 119.8° |
| C7 | C8 | H18 | 120.6° | 120.0° |
| C8 | C7 | H19 | 119.9° | 119.9° |
| C5 | C10 | C9 | 118.8° | 119.9° |
| C5 | C10 | H16 | 120.6° | 120.1° |
| C8 | C9 | C10 | 121.7° | 119.7° |
| C8 | C9 | C11 | 118.8° | 120.1° |
| C9 | C8 | H18 | 120.6° | 120.1° |
| C10 | C9 | C11 | 119.4° | 120.2° |
| C9 | C10 | H16 | 120.6° | 120.0° |
| C9 | C11 | C12 | 178.1° | 179.9° |
| C11 | C12 | H17 | 180.0° | 179.9° |
| N1 | C3 | C2 | 112.2° | 109.5° |
| N1 | C3 | H10 | 108.8° | 109.5° |
| N1 | C3 | H11 | 108.8° | 109.4° |
| C3 | N1 | H12 | 108.1° | 111.0° |
| C3 | C2 | C1 | 113.5° | 109.5° |
| C3 | C2 | H8 | 108.5° | 109.5° |
| C3 | C2 | H9 | 108.5° | 109.5° |
| C2 | C3 | H10 | 108.8° | 109.5° |
| C2 | C3 | H11 | 108.8° | 109.4° |
| C2 | C1 | N | 112.7° | 109.5° |
| C2 | C1 | H6 | 108.7° | 109.5° |
| C2 | C1 | H7 | 108.7° | 109.4° |
| C1 | C2 | H8 | 108.4° | 109.5° |
| C1 | C2 | H9 | 108.5° | 109.4° |
| C1 | N | C | 121.4° | 120.0° |
| C1 | N | H5 | 119.3° | 120.0° |
| N | C1 | H6 | 108.7° | 109.5° |
| N | C1 | H7 | 108.6° | 109.4° |
| N | C | O | 122.5° | 119.9° |
| N | C | N2 | 116.6° | 120.0° |
| C | N | H5 | 119.3° | 119.9° |
| O | C | N2 | 120.9° | 120.0° |
| C | N2 | C13 | 125.3° | 120.0° |
| C | N2 | H1 | 117.3° | 120.0° |
| N2 | C13 | C14 | 130.2° | 122.6° |
| N2 | C13 | C16 | 118.2° | 122.6° |
| C13 | N2 | H1 | 117.3° | 120.1° |
| C14 | C13 | C16 | 111.6° | 114.7° |
| C13 | C14 | S | 110.7° | 109.6° |
| C13 | C14 | H4 | 124.6° | 125.1° |
| C13 | C16 | C15 | 113.7° | 114.9° |
| C13 | C16 | H2 | 123.1° | 122.5° |
| C14 | S | C15 | 93.4° | 91.0° |
| S | C14 | H4 | 124.6° | 125.2° |
| C16 | C15 | S | 110.6° | 109.7° |
| C15 | C16 | H2 | 123.1° | 122.6° |
| C16 | C15 | H3 | 124.7° | 125.2° |
| S | C15 | H3 | 124.7° | 125.1° |
| H6 | C1 | H7 | 109.5° | 109.5° |
| H8 | C2 | H9 | 109.4° | 109.4° |
| H10 | C3 | H11 | 109.5° | 109.5° |
| H14 | C4 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C4 | N1 | H14 | 120.0° | 120.0° |
| C5 | C4 | N1 | H15 | 120.0° | 120.0° |
| C4 | C5 | C6 | C7 | 179.9° | 179.7° |
| C4 | C5 | C6 | C10 | 179.7° | 179.7° |
| C4 | C5 | C10 | C9 | 179.5° | 180.0° |
| C5 | C4 | N1 | C3 | 86.8° | 180.0° |
| C5 | C4 | N1 | H12 | 152.4° | 56.1° |
| C5 | C4 | H14 | H15 | 120.1° | 120.0° |
| C4 | C5 | C10 | H16 | 0.5° | 0.1° |
| C4 | C5 | C6 | H20 | 0.1° | 0.2° |
| N1 | C4 | C5 | C6 | 94.5° | 90.3° |
| N1 | C4 | C5 | C10 | 85.9° | 90.0° |
| C4 | N1 | C3 | H12 | 120.8° | 124.0° |
| C4 | N1 | C3 | C2 | 171.1° | 180.0° |
| C4 | N1 | C3 | H10 | 68.5° | 60.0° |
| C4 | N1 | C3 | H11 | 50.7° | 60.0° |
| N1 | C4 | H14 | H15 | 120.1° | 120.1° |
| C7 | C6 | C5 | H20 | 180.0° | 179.5° |
| C6 | C7 | C8 | H19 | 180.0° | 179.7° |
| C7 | C6 | C5 | C10 | 0.2° | 0.5° |
| C6 | C7 | C8 | C9 | 0.2° | 0.2° |
| C6 | C7 | C8 | H18 | 179.8° | 179.7° |
| C5 | C6 | C7 | C8 | 0.2° | 0.5° |
| C6 | C5 | C10 | C9 | 0.1° | 0.3° |
| C6 | C5 | C4 | H14 | 25.5° | 149.7° |
| C6 | C5 | C4 | H15 | 145.5° | 29.8° |
| C6 | C5 | C10 | H16 | 179.9° | 179.8° |
| C5 | C6 | C7 | H19 | 179.8° | 179.8° |
| C7 | C8 | C9 | H18 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 0.6° | 0.0° |
| C7 | C8 | C9 | C11 | 178.8° | 180.0° |
| C8 | C7 | C6 | H20 | 179.8° | 180.0° |
| C5 | C10 | C9 | C8 | 0.5° | 0.0° |
| C5 | C10 | C9 | H16 | 180.0° | 179.9° |
| C5 | C10 | C9 | C11 | 178.8° | 180.0° |
| C10 | C5 | C4 | H14 | 154.2° | 30.0° |
| C10 | C5 | C4 | H15 | 34.1° | 150.0° |
| C10 | C5 | C6 | H20 | 179.7° | 180.0° |
| C8 | C9 | C10 | C11 | 179.4° | 180.0° |
| C8 | C9 | C11 | C12 | 9.1° | 87.0° |
| C8 | C9 | C10 | H16 | 179.4° | 179.9° |
| C9 | C8 | C7 | H19 | 179.8° | 179.9° |
| C10 | C9 | C11 | C12 | 171.5° | 93.0° |
| C10 | C9 | C8 | H18 | 179.4° | 180.0° |
| C11 | C9 | C10 | H16 | 1.2° | 0.1° |
| C9 | C11 | C12 | H17 | 107.0° | 163.2° |
| C11 | C9 | C8 | H18 | 1.2° | 0.0° |
| N1 | C3 | C2 | H10 | 120.4° | 120.1° |
| N1 | C3 | C2 | H11 | 120.4° | 119.9° |
| N1 | C3 | C2 | C1 | 154.7° | 180.0° |
| N1 | C3 | C2 | H8 | 84.7° | 59.9° |
| N1 | C3 | C2 | H9 | 34.1° | 60.0° |
| N1 | C3 | H10 | H11 | 118.8° | 120.0° |
| C3 | N1 | C4 | H14 | 33.2° | 60.0° |
| C3 | N1 | C4 | H15 | 153.2° | 60.0° |
| C3 | C2 | C1 | H8 | 120.6° | 120.1° |
| C3 | C2 | C1 | H9 | 120.6° | 120.0° |
| C3 | C2 | C1 | N | 87.6° | 180.0° |
| C3 | C2 | C1 | H6 | 32.8° | 59.9° |
| C3 | C2 | C1 | H7 | 151.9° | 60.1° |
| C3 | C2 | H8 | H9 | 118.2° | 120.0° |
| C2 | C3 | H10 | H11 | 118.7° | 119.9° |
| C2 | C3 | N1 | H12 | 50.3° | 56.1° |
| C2 | C1 | N | H6 | 120.5° | 120.0° |
| C2 | C1 | N | H7 | 120.5° | 119.9° |
| C2 | C1 | N | C | 171.5° | 180.0° |
| C2 | C1 | N | H5 | 8.5° | 0.0° |
| C2 | C1 | H6 | H7 | 118.6° | 120.0° |
| C1 | C2 | H8 | H9 | 118.1° | 119.9° |
| C1 | C2 | C3 | H10 | 34.3° | 59.9° |
| C1 | C2 | C3 | H11 | 84.9° | 60.1° |
| C1 | N | C | H5 | 180.0° | 180.0° |
| C1 | N | C | O | 1.5° | 0.0° |
| C1 | N | C | N2 | 179.3° | 179.7° |
| N | C1 | H6 | H7 | 118.5° | 120.0° |
| N | C1 | C2 | H8 | 151.7° | 59.9° |
| N | C1 | C2 | H9 | 33.0° | 60.0° |
| N | C | O | N2 | 179.1° | 179.7° |
| N | C | N2 | C13 | 177.4° | 175.5° |
| N | C | N2 | H1 | 2.6° | 4.4° |
| C | N | C1 | H6 | 51.0° | 60.0° |
| C | N | C1 | H7 | 68.0° | 60.0° |
| O | C | N2 | C13 | 3.4° | 4.8° |
| O | C | N2 | H1 | 176.6° | 175.3° |
| O | C | N | H5 | 178.5° | 180.0° |
| C | N2 | C13 | H1 | 180.0° | 179.9° |
| C | N2 | C13 | C14 | 9.6° | 148.4° |
| C | N2 | C13 | C16 | 168.9° | 32.0° |
| N2 | C | N | H5 | 0.7° | 0.3° |
| N2 | C13 | C14 | C16 | 178.6° | 179.6° |
| N2 | C13 | C14 | S | 178.4° | 180.0° |
| N2 | C13 | C16 | C15 | 178.9° | 179.9° |
| N2 | C13 | C16 | H2 | 1.1° | 0.1° |
| N2 | C13 | C14 | H4 | 1.6° | 0.0° |
| C13 | C14 | S | H4 | 180.0° | 179.9° |
| C14 | C13 | C16 | C15 | 0.1° | 0.3° |
| C13 | C14 | S | C15 | 0.3° | 0.3° |
| C14 | C13 | N2 | H1 | 170.4° | 31.5° |
| C14 | C13 | C16 | H2 | 179.8° | 179.7° |
| C16 | C13 | C14 | S | 0.2° | 0.4° |
| C13 | C16 | C15 | H2 | 180.0° | 180.0° |
| C13 | C16 | C15 | S | 0.4° | 0.0° |
| C16 | C13 | N2 | H1 | 11.1° | 148.1° |
| C13 | C16 | C15 | H3 | 179.6° | 179.9° |
| C16 | C13 | C14 | H4 | 179.8° | 179.7° |
| C14 | S | C15 | C16 | 0.4° | 0.2° |
| C14 | S | C15 | H3 | 179.6° | 179.9° |
| C16 | C15 | S | H3 | 180.0° | 179.9° |
| S | C15 | C16 | H2 | 179.6° | 180.0° |
| C15 | S | C14 | H4 | 179.7° | 179.7° |
| H2 | C16 | C15 | H3 | 0.4° | 0.1° |
| H5 | N | C1 | H6 | 129.0° | 120.0° |
| H5 | N | C1 | H7 | 112.0° | 120.0° |
| H6 | C1 | C2 | H8 | 87.8° | 180.0° |
| H6 | C1 | C2 | H9 | 153.5° | 60.1° |
| H7 | C1 | C2 | H8 | 31.3° | 60.0° |
| H7 | C1 | C2 | H9 | 87.5° | 180.0° |
| H8 | C2 | C3 | H10 | 154.9° | 180.0° |
| H8 | C2 | C3 | H11 | 35.7° | 60.0° |
| H9 | C2 | C3 | H10 | 86.3° | 60.1° |
| H9 | C2 | C3 | H11 | 154.5° | 180.0° |
| H10 | C3 | N1 | H12 | 170.6° | 64.0° |
| H11 | C3 | N1 | H12 | 70.1° | 176.0° |
| H12 | N1 | C4 | H14 | 87.6° | 63.9° |
| H12 | N1 | C4 | H15 | 32.4° | 176.0° |
| H18 | C8 | C7 | H19 | 0.2° | 0.0° |
| H19 | C7 | C6 | H20 | 0.2° | 0.3° |
