2TJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | N3 | sing | 1.46Å | 1.52Å | |
| N3 | S2 | sing | 1.66Å | 1.49Å | |
| S2 | O3 | doub | 1.42Å | 1.49Å | |
| S2 | O4 | doub | 1.42Å | 1.53Å | |
| S2 | C16 | sing | 1.76Å | 1.71Å | |
| C16 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C7 | sing | 1.38Å | 1.37Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C5 | doub | 1.39Å | 1.37Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.37Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.41Å | Aromatic |
| C5 | N1 | sing | 1.40Å | 1.37Å | |
| N1 | C2 | sing | 1.47Å | 1.47Å | |
| N1 | C1 | sing | 1.47Å | 1.48Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | C17 | sing | 1.47Å | 1.50Å | |
| C3 | N2 | sing | 1.47Å | 1.46Å | |
| C17 | C18 | trip | 1.17Å | 1.23Å | |
| C18 | C19 | sing | 1.47Å | 1.49Å | |
| C1 | C4 | sing | 1.53Å | 1.55Å | |
| C4 | N2 | sing | 1.47Å | 1.45Å | |
| N2 | S1 | sing | 1.66Å | 1.61Å | |
| S1 | O1 | doub | 1.42Å | 1.48Å | |
| S1 | O2 | doub | 1.42Å | 1.48Å | |
| S1 | C10 | sing | 1.76Å | 1.71Å | |
| C10 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | doub | 1.39Å | 1.37Å | Aromatic |
| C14 | N5 | sing | 1.39Å | 1.33Å | |
| C14 | N4 | sing | 1.32Å | 1.35Å | Aromatic |
| N4 | C15 | doub | 1.32Å | 1.32Å | Aromatic |
| C11 | H1 | sing | 1.09Å | 1.10Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| N3 | H3 | sing | 0.97Å | 1.00Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H7 | sing | 1.08Å | 1.08Å | |
| C7 | H8 | sing | 1.08Å | 1.08Å | |
| C6 | H9 | sing | 1.08Å | 1.08Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H12 | sing | 1.09Å | 1.10Å | |
| C19 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| C1 | H16 | sing | 1.09Å | 1.10Å | |
| C1 | H17 | sing | 1.09Å | 1.10Å | |
| C4 | H18 | sing | 1.09Å | 1.10Å | |
| C4 | H19 | sing | 1.09Å | 1.10Å | |
| C12 | H20 | sing | 1.08Å | 1.08Å | |
| C13 | H21 | sing | 1.08Å | 1.08Å | |
| N5 | H22 | sing | 0.97Å | 1.00Å | |
| N5 | H23 | sing | 0.97Å | 1.00Å | |
| C15 | H24 | sing | 1.08Å | 1.08Å | |
| C11 | H25 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | N3 | S2 | 104.0° | 120.0° |
| N3 | C11 | H1 | 109.5° | 109.4° |
| N3 | C11 | H2 | 109.5° | 109.5° |
| C11 | N3 | H3 | 110.8° | 120.0° |
| N3 | C11 | H25 | 109.4° | 109.4° |
| N3 | S2 | O3 | 106.2° | 106.4° |
| N3 | S2 | O4 | 109.5° | 106.4° |
| N3 | S2 | C16 | 112.4° | 107.2° |
| S2 | N3 | H3 | 110.8° | 120.0° |
| O3 | S2 | O4 | 114.3° | 123.2° |
| O3 | S2 | C16 | 105.2° | 106.4° |
| O4 | S2 | C16 | 109.3° | 106.4° |
| S2 | C16 | C8 | 117.7° | 119.9° |
| S2 | C16 | C7 | 121.0° | 120.0° |
| C8 | C16 | C7 | 121.3° | 120.1° |
| C16 | C8 | C9 | 121.1° | 120.1° |
| C16 | C8 | H6 | 119.4° | 120.0° |
| C16 | C7 | C6 | 117.4° | 120.1° |
| C16 | C7 | H8 | 121.3° | 119.9° |
| C8 | C9 | C5 | 119.0° | 119.9° |
| C9 | C8 | H6 | 119.4° | 119.9° |
| C8 | C9 | H7 | 120.5° | 120.0° |
| C9 | C5 | C6 | 118.6° | 119.9° |
| C9 | C5 | N1 | 120.5° | 120.0° |
| C5 | C9 | H7 | 120.5° | 120.1° |
| C7 | C6 | C5 | 122.5° | 119.9° |
| C6 | C7 | H8 | 121.3° | 120.0° |
| C7 | C6 | H9 | 118.7° | 120.0° |
| C6 | C5 | N1 | 120.9° | 120.1° |
| C5 | C6 | H9 | 118.7° | 120.1° |
| C5 | N1 | C2 | 121.6° | 111.0° |
| C5 | N1 | C1 | 118.5° | 111.0° |
| C2 | N1 | C1 | 117.6° | 111.3° |
| N1 | C2 | C3 | 111.9° | 109.4° |
| N1 | C2 | C17 | 103.7° | 109.5° |
| N1 | C2 | H10 | 110.9° | 109.5° |
| N1 | C1 | C4 | 112.4° | 109.3° |
| N1 | C1 | H16 | 108.7° | 109.5° |
| N1 | C1 | H17 | 108.7° | 109.5° |
| C3 | C2 | C17 | 109.6° | 109.5° |
| C2 | C3 | N2 | 112.0° | 108.5° |
| C3 | C2 | H10 | 110.0° | 109.5° |
| C2 | C3 | H11 | 108.8° | 109.6° |
| C2 | C3 | H12 | 108.8° | 109.6° |
| C2 | C17 | C18 | 176.1° | 179.9° |
| C17 | C2 | H10 | 110.5° | 109.5° |
| C3 | N2 | C4 | 109.5° | 118.2° |
| C3 | N2 | S1 | 109.7° | 120.9° |
| N2 | C3 | H11 | 108.8° | 109.6° |
| N2 | C3 | H12 | 108.9° | 109.7° |
| C17 | C18 | C19 | 177.4° | 179.9° |
| C18 | C19 | H13 | 109.5° | 109.4° |
| C18 | C19 | H14 | 109.5° | 109.5° |
| C18 | C19 | H15 | 109.5° | 109.4° |
| C1 | C4 | N2 | 109.9° | 108.5° |
| C4 | C1 | H16 | 108.8° | 109.5° |
| C4 | C1 | H17 | 108.8° | 109.5° |
| C1 | C4 | H18 | 109.4° | 109.6° |
| C1 | C4 | H19 | 109.4° | 109.7° |
| C4 | N2 | S1 | 109.9° | 120.9° |
| N2 | C4 | H18 | 109.4° | 109.6° |
| N2 | C4 | H19 | 109.4° | 109.7° |
| N2 | S1 | O1 | 106.4° | 106.4° |
| N2 | S1 | O2 | 110.0° | 106.4° |
| N2 | S1 | C10 | 110.6° | 107.2° |
| O1 | S1 | O2 | 113.4° | 123.2° |
| O1 | S1 | C10 | 108.7° | 106.4° |
| O2 | S1 | C10 | 107.8° | 106.4° |
| S1 | C10 | C12 | 120.0° | 120.4° |
| S1 | C10 | C15 | 120.8° | 120.3° |
| C12 | C10 | C15 | 119.2° | 119.3° |
| C10 | C12 | C13 | 120.9° | 118.5° |
| C10 | C12 | H20 | 119.5° | 120.7° |
| C10 | C15 | N4 | 119.2° | 120.9° |
| C10 | C15 | H24 | 120.4° | 119.6° |
| C12 | C13 | C14 | 117.3° | 119.1° |
| C13 | C12 | H20 | 119.6° | 120.7° |
| C12 | C13 | H21 | 121.4° | 120.5° |
| C13 | C14 | N5 | 118.7° | 119.6° |
| C13 | C14 | N4 | 120.7° | 120.6° |
| C14 | C13 | H21 | 121.3° | 120.5° |
| N5 | C14 | N4 | 120.5° | 119.8° |
| C14 | N5 | H22 | 109.5° | 120.1° |
| C14 | N5 | H23 | 109.5° | 119.9° |
| C14 | N4 | C15 | 122.7° | 121.6° |
| N4 | C15 | H24 | 120.4° | 119.5° |
| H1 | C11 | H2 | 109.4° | 109.5° |
| H1 | C11 | H25 | 109.5° | 109.4° |
| H2 | C11 | H25 | 109.5° | 109.5° |
| H11 | C3 | H12 | 109.4° | 109.8° |
| H13 | C19 | H14 | 109.5° | 109.5° |
| H13 | C19 | H15 | 109.4° | 109.5° |
| H14 | C19 | H15 | 109.5° | 109.5° |
| H16 | C1 | H17 | 109.4° | 109.5° |
| H18 | C4 | H19 | 109.5° | 109.8° |
| H22 | N5 | H23 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | N3 | S2 | H3 | 119.1° | 179.9° |
| C11 | N3 | S2 | O3 | 7.6° | 178.6° |
| C11 | N3 | S2 | O4 | 116.2° | 48.4° |
| C11 | N3 | S2 | C16 | 122.1° | 65.1° |
| N3 | C11 | H1 | H2 | 120.0° | 120.0° |
| N3 | C11 | H1 | H25 | 120.0° | 119.9° |
| N3 | C11 | H2 | H25 | 120.0° | 120.0° |
| N3 | S2 | O3 | O4 | 120.8° | 123.0° |
| N3 | S2 | O3 | C16 | 119.4° | 114.1° |
| N3 | S2 | O4 | C16 | 123.5° | 114.1° |
| N3 | S2 | C16 | C8 | 144.9° | 90.0° |
| N3 | S2 | C16 | C7 | 34.7° | 90.3° |
| S2 | N3 | C11 | H1 | 180.0° | 60.1° |
| S2 | N3 | C11 | H2 | 60.0° | 59.9° |
| S2 | N3 | C11 | H25 | 60.0° | 180.0° |
| O3 | S2 | O4 | C16 | 117.6° | 122.9° |
| O3 | S2 | C16 | C8 | 29.8° | 23.5° |
| O3 | S2 | C16 | C7 | 149.8° | 156.2° |
| O3 | S2 | N3 | H3 | 126.7° | 1.6° |
| O4 | S2 | C16 | C8 | 93.3° | 156.4° |
| O4 | S2 | C16 | C7 | 87.1° | 23.3° |
| O4 | S2 | N3 | H3 | 2.9° | 131.4° |
| S2 | C16 | C8 | C7 | 179.6° | 179.7° |
| S2 | C16 | C8 | C9 | 179.4° | 180.0° |
| S2 | C16 | C7 | C6 | 179.6° | 180.0° |
| C16 | S2 | N3 | H3 | 118.8° | 115.1° |
| S2 | C16 | C8 | H6 | 0.6° | 0.1° |
| S2 | C16 | C7 | H8 | 0.4° | 0.0° |
| C16 | C8 | C9 | H6 | 180.0° | 179.9° |
| C16 | C8 | C9 | C5 | 1.4° | 0.1° |
| C8 | C16 | C7 | C6 | 0.8° | 0.3° |
| C16 | C8 | C9 | H7 | 178.6° | 180.0° |
| C8 | C16 | C7 | H8 | 179.2° | 179.7° |
| C7 | C16 | C8 | C9 | 0.2° | 0.3° |
| C16 | C7 | C6 | H8 | 180.0° | 180.0° |
| C16 | C7 | C6 | C5 | 0.7° | 0.0° |
| C7 | C16 | C8 | H6 | 179.8° | 179.8° |
| C16 | C7 | C6 | H9 | 179.3° | 180.0° |
| C8 | C9 | C5 | H7 | 180.0° | 180.0° |
| C8 | C9 | C5 | C6 | 1.6° | 0.2° |
| C8 | C9 | C5 | N1 | 179.7° | 180.0° |
| C9 | C5 | C6 | C7 | 0.6° | 0.3° |
| C9 | C5 | C6 | N1 | 178.7° | 179.8° |
| C9 | C5 | N1 | C2 | 3.9° | 180.0° |
| C9 | C5 | N1 | C1 | 158.7° | 55.7° |
| C5 | C9 | C8 | H6 | 178.6° | 179.9° |
| C9 | C5 | C6 | H9 | 179.4° | 179.8° |
| C7 | C6 | C5 | H9 | 180.0° | 180.0° |
| C7 | C6 | C5 | N1 | 179.3° | 179.9° |
| C6 | C5 | N1 | C2 | 174.7° | 0.2° |
| C6 | C5 | N1 | C1 | 22.6° | 124.5° |
| C6 | C5 | C9 | H7 | 178.5° | 179.8° |
| C5 | C6 | C7 | H8 | 179.4° | 180.0° |
| C5 | N1 | C2 | C1 | 162.8° | 124.2° |
| C5 | N1 | C2 | C3 | 158.4° | 172.7° |
| C5 | N1 | C2 | C17 | 83.5° | 67.3° |
| C5 | N1 | C1 | C4 | 156.6° | 172.7° |
| N1 | C5 | C9 | H7 | 0.2° | 0.1° |
| N1 | C5 | C6 | H9 | 0.8° | 0.1° |
| C5 | N1 | C2 | H10 | 35.1° | 52.7° |
| C5 | N1 | C1 | H16 | 82.9° | 67.3° |
| C5 | N1 | C1 | H17 | 36.1° | 52.8° |
| N1 | C2 | C3 | C17 | 114.4° | 120.0° |
| N1 | C2 | C3 | H10 | 123.8° | 120.0° |
| N1 | C2 | C17 | H10 | 118.9° | 120.0° |
| N1 | C2 | C3 | N2 | 49.4° | 53.8° |
| N1 | C2 | C17 | C18 | 37.0° | 85.7° |
| C2 | N1 | C1 | C4 | 40.1° | 63.1° |
| N1 | C2 | C3 | H11 | 71.0° | 65.9° |
| N1 | C2 | C3 | H12 | 169.8° | 173.6° |
| C2 | N1 | C1 | H16 | 80.4° | 56.9° |
| C2 | N1 | C1 | H17 | 160.5° | 176.9° |
| C1 | N1 | C2 | C3 | 38.8° | 63.1° |
| C1 | N1 | C2 | C17 | 79.2° | 56.9° |
| N1 | C1 | C4 | H16 | 120.5° | 120.0° |
| N1 | C1 | C4 | H17 | 120.4° | 119.9° |
| N1 | C1 | C4 | N2 | 51.0° | 53.9° |
| C1 | N1 | C2 | H10 | 162.1° | 176.9° |
| N1 | C1 | H16 | H17 | 118.6° | 120.1° |
| N1 | C1 | C4 | H18 | 171.1° | 173.5° |
| N1 | C1 | C4 | H19 | 69.0° | 65.9° |
| C3 | C2 | C17 | H10 | 121.4° | 120.1° |
| C2 | C3 | N2 | H11 | 120.4° | 119.7° |
| C2 | C3 | N2 | H12 | 120.4° | 119.7° |
| C3 | C2 | C17 | C18 | 82.6° | 34.2° |
| C2 | C3 | N2 | C4 | 63.1° | 51.2° |
| C2 | C3 | N2 | S1 | 176.2° | 128.9° |
| C2 | C3 | H11 | H12 | 118.8° | 120.4° |
| C17 | C2 | C3 | N2 | 65.0° | 66.2° |
| C2 | C17 | C18 | C19 | 22.2° | 156.2° |
| C17 | C2 | C3 | H11 | 174.6° | 174.1° |
| C17 | C2 | C3 | H12 | 55.4° | 53.6° |
| C3 | N2 | C4 | C1 | 62.9° | 51.3° |
| C3 | N2 | C4 | S1 | 120.6° | 179.9° |
| C3 | N2 | S1 | O1 | 72.4° | 156.5° |
| C3 | N2 | S1 | O2 | 164.4° | 23.5° |
| C3 | N2 | S1 | C10 | 45.5° | 90.0° |
| N2 | C3 | C2 | H10 | 173.2° | 173.8° |
| N2 | C3 | H11 | H12 | 118.9° | 120.6° |
| C3 | N2 | C4 | H18 | 177.0° | 170.9° |
| C3 | N2 | C4 | H19 | 57.1° | 68.5° |
| C18 | C17 | C2 | H10 | 156.0° | 154.3° |
| C17 | C18 | C19 | H13 | 180.0° | 109.5° |
| C17 | C18 | C19 | H14 | 60.0° | 10.5° |
| C17 | C18 | C19 | H15 | 60.0° | 130.5° |
| C18 | C19 | H13 | H14 | 120.0° | 120.0° |
| C18 | C19 | H13 | H15 | 120.0° | 119.9° |
| C18 | C19 | H14 | H15 | 120.0° | 120.0° |
| C1 | C4 | N2 | H18 | 120.0° | 119.7° |
| C1 | C4 | N2 | H19 | 120.1° | 119.8° |
| C1 | C4 | N2 | S1 | 176.5° | 128.8° |
| C4 | C1 | H16 | H17 | 118.7° | 120.1° |
| C1 | C4 | H18 | H19 | 119.8° | 120.5° |
| C4 | N2 | S1 | O1 | 167.2° | 23.5° |
| C4 | N2 | S1 | O2 | 44.0° | 156.4° |
| C4 | N2 | S1 | C10 | 75.0° | 90.0° |
| C4 | N2 | C3 | H11 | 57.3° | 68.5° |
| C4 | N2 | C3 | H12 | 176.5° | 170.9° |
| N2 | C4 | C1 | H16 | 69.4° | 66.1° |
| N2 | C4 | C1 | H17 | 171.5° | 173.8° |
| N2 | C4 | H18 | H19 | 119.8° | 120.5° |
| N2 | S1 | O1 | O2 | 121.1° | 123.0° |
| N2 | S1 | O1 | C10 | 119.1° | 114.1° |
| N2 | S1 | O2 | C10 | 120.7° | 114.1° |
| N2 | S1 | C10 | C12 | 92.6° | 90.0° |
| N2 | S1 | C10 | C15 | 84.7° | 90.3° |
| S1 | N2 | C3 | H11 | 63.4° | 111.5° |
| S1 | N2 | C3 | H12 | 55.9° | 9.2° |
| S1 | N2 | C4 | H18 | 56.5° | 9.2° |
| S1 | N2 | C4 | H19 | 63.4° | 111.4° |
| O1 | S1 | O2 | C10 | 120.3° | 122.9° |
| O1 | S1 | C10 | C12 | 151.0° | 23.5° |
| O1 | S1 | C10 | C15 | 31.8° | 156.2° |
| O2 | S1 | C10 | C12 | 27.7° | 156.5° |
| O2 | S1 | C10 | C15 | 155.0° | 23.3° |
| S1 | C10 | C12 | C15 | 177.3° | 179.8° |
| S1 | C10 | C12 | C13 | 176.0° | 180.0° |
| S1 | C10 | C15 | N4 | 176.5° | 179.7° |
| S1 | C10 | C12 | H20 | 4.0° | 0.0° |
| S1 | C10 | C15 | H24 | 3.5° | 0.0° |
| C10 | C12 | C13 | H20 | 180.0° | 180.0° |
| C10 | C12 | C13 | C14 | 0.7° | 0.0° |
| C12 | C10 | C15 | N4 | 0.8° | 0.6° |
| C10 | C12 | C13 | H21 | 179.3° | 180.0° |
| C12 | C10 | C15 | H24 | 179.2° | 179.7° |
| C15 | C10 | C12 | C13 | 1.2° | 0.3° |
| C10 | C15 | N4 | C14 | 0.2° | 0.7° |
| C10 | C15 | N4 | H24 | 180.0° | 179.7° |
| C15 | C10 | C12 | H20 | 178.7° | 179.8° |
| C12 | C13 | C14 | H21 | 180.0° | 180.0° |
| C12 | C13 | C14 | N5 | 179.1° | 180.0° |
| C12 | C13 | C14 | N4 | 0.3° | 0.1° |
| C13 | C14 | N5 | N4 | 178.8° | 180.0° |
| C13 | C14 | N4 | C15 | 0.7° | 0.4° |
| C14 | C13 | C12 | H20 | 179.3° | 180.0° |
| C13 | C14 | N5 | H22 | 178.9° | 0.0° |
| C13 | C14 | N5 | H23 | 58.8° | 180.0° |
| N5 | C14 | N4 | C15 | 179.5° | 179.6° |
| N5 | C14 | C13 | H21 | 0.9° | 0.0° |
| C14 | N5 | H22 | H23 | 120.0° | 179.9° |
| N4 | C14 | C13 | H21 | 179.7° | 179.9° |
| N4 | C14 | N5 | H22 | 0.0° | 180.0° |
| N4 | C14 | N5 | H23 | 120.0° | 0.0° |
| C14 | N4 | C15 | H24 | 179.8° | 179.7° |
| H1 | C11 | H2 | H25 | 120.0° | 120.0° |
| H1 | C11 | N3 | H3 | 60.8° | 120.0° |
| H2 | C11 | N3 | H3 | 59.1° | 119.9° |
| H3 | N3 | C11 | H25 | 179.1° | 0.1° |
| H6 | C8 | C9 | H7 | 1.4° | 0.1° |
| H8 | C7 | C6 | H9 | 0.6° | 0.0° |
| H10 | C2 | C3 | H11 | 52.8° | 54.1° |
| H10 | C2 | C3 | H12 | 66.4° | 66.5° |
| H13 | C19 | H14 | H15 | 120.0° | 120.1° |
| H16 | C1 | C4 | H18 | 50.6° | 53.6° |
| H16 | C1 | C4 | H19 | 170.5° | 174.1° |
| H17 | C1 | C4 | H18 | 68.5° | 66.5° |
| H17 | C1 | C4 | H19 | 51.4° | 54.1° |
| H20 | C12 | C13 | H21 | 0.7° | 0.0° |
