E68
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N4 | C14 | sing | 1.35Å | 1.33Å | Aromatic |
| N4 | C13 | sing | 1.37Å | 1.37Å | Aromatic |
| C14 | N5 | doub | 1.30Å | 1.32Å | Aromatic |
| C13 | C12 | doub | 1.35Å | 1.36Å | Aromatic |
| N5 | C12 | sing | 1.34Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.51Å | 1.49Å | |
| C11 | C10 | sing | 1.53Å | 1.49Å | |
| C10 | N3 | sing | 1.47Å | 1.45Å | |
| N3 | C9 | sing | 1.35Å | 1.32Å | |
| C9 | O4 | doub | 1.21Å | 1.24Å | |
| C9 | C8 | sing | 1.51Å | 1.51Å | |
| C8 | N2 | sing | 1.47Å | 1.43Å | |
| N2 | C7 | sing | 1.35Å | 1.31Å | |
| C3 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.40Å | 1.39Å | Aromatic |
| C7 | O3 | doub | 1.22Å | 1.24Å | |
| C7 | C4 | sing | 1.48Å | 1.49Å | |
| C2 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.38Å | Aromatic |
| O2 | S1 | doub | 1.42Å | 1.43Å | |
| C1 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | S1 | sing | 1.76Å | 1.77Å | |
| C5 | C6 | sing | 1.38Å | 1.37Å | Aromatic |
| S1 | O1 | doub | 1.42Å | 1.43Å | |
| S1 | N1 | sing | 1.66Å | 1.60Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| N1 | H7 | sing | 0.97Å | 1.00Å | |
| N1 | H8 | sing | 0.97Å | 1.00Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| N2 | H13 | sing | 0.97Å | 1.00Å | |
| C13 | H14 | sing | 1.08Å | 1.08Å | |
| C14 | H15 | sing | 1.08Å | 1.08Å | |
| N3 | H16 | sing | 0.97Å | 1.00Å | |
| N4 | H17 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | N4 | C13 | 107.8° | 107.2° |
| N4 | C14 | N5 | 111.4° | 108.8° |
| N4 | C14 | H15 | 124.3° | 125.6° |
| C14 | N4 | H17 | 126.1° | 126.5° |
| N4 | C13 | C12 | 106.0° | 106.8° |
| N4 | C13 | H14 | 127.0° | 126.6° |
| C13 | N4 | H17 | 126.1° | 126.4° |
| C14 | N5 | C12 | 105.3° | 109.2° |
| N5 | C14 | H15 | 124.3° | 125.7° |
| C13 | C12 | N5 | 109.6° | 108.1° |
| C13 | C12 | C11 | 129.9° | 125.9° |
| C12 | C13 | H14 | 127.0° | 126.6° |
| N5 | C12 | C11 | 120.5° | 126.0° |
| C12 | C11 | C10 | 109.6° | 109.5° |
| C12 | C11 | H11 | 109.4° | 109.5° |
| C12 | C11 | H12 | 109.4° | 109.5° |
| C11 | C10 | N3 | 108.8° | 109.4° |
| C11 | C10 | H9 | 109.6° | 109.5° |
| C11 | C10 | H10 | 109.6° | 109.4° |
| C10 | C11 | H11 | 109.4° | 109.5° |
| C10 | C11 | H12 | 109.4° | 109.5° |
| C10 | N3 | C9 | 123.1° | 120.0° |
| N3 | C10 | H9 | 109.7° | 109.5° |
| N3 | C10 | H10 | 109.7° | 109.4° |
| C10 | N3 | H16 | 118.4° | 120.0° |
| N3 | C9 | O4 | 124.7° | 120.0° |
| N3 | C9 | C8 | 114.5° | 120.0° |
| C9 | N3 | H16 | 118.5° | 120.0° |
| O4 | C9 | C8 | 120.7° | 120.0° |
| C9 | C8 | N2 | 108.5° | 109.5° |
| C9 | C8 | H5 | 109.7° | 109.4° |
| C9 | C8 | H6 | 109.7° | 109.5° |
| C8 | N2 | C7 | 122.6° | 120.0° |
| N2 | C8 | H5 | 109.7° | 109.4° |
| N2 | C8 | H6 | 109.7° | 109.5° |
| C8 | N2 | H13 | 118.7° | 120.0° |
| N2 | C7 | O3 | 123.1° | 120.0° |
| N2 | C7 | C4 | 113.5° | 120.0° |
| C7 | N2 | H13 | 118.7° | 120.0° |
| C2 | C3 | C4 | 121.1° | 119.8° |
| C3 | C2 | C1 | 119.0° | 120.1° |
| C3 | C2 | H1 | 120.5° | 119.9° |
| C2 | C3 | H2 | 119.5° | 120.1° |
| C3 | C4 | C7 | 121.3° | 120.1° |
| C3 | C4 | C5 | 119.4° | 119.7° |
| C4 | C3 | H2 | 119.5° | 120.1° |
| O3 | C7 | C4 | 123.4° | 120.0° |
| C7 | C4 | C5 | 119.2° | 120.1° |
| C2 | C1 | C6 | 120.0° | 120.3° |
| C2 | C1 | S1 | 120.8° | 119.8° |
| C1 | C2 | H1 | 120.5° | 120.0° |
| C4 | C5 | C6 | 119.6° | 119.8° |
| C4 | C5 | H3 | 120.2° | 120.1° |
| O2 | S1 | C1 | 106.8° | 106.4° |
| O2 | S1 | O1 | 118.5° | 123.1° |
| O2 | S1 | N1 | 106.7° | 106.4° |
| C6 | C1 | S1 | 119.1° | 119.9° |
| C1 | C6 | C5 | 120.8° | 120.1° |
| C1 | C6 | H4 | 119.6° | 119.9° |
| C1 | S1 | O1 | 106.0° | 106.4° |
| C1 | S1 | N1 | 108.1° | 107.2° |
| C6 | C5 | H3 | 120.2° | 120.0° |
| C5 | C6 | H4 | 119.6° | 119.9° |
| O1 | S1 | N1 | 110.5° | 106.4° |
| S1 | N1 | H7 | 109.5° | 120.0° |
| S1 | N1 | H8 | 109.5° | 120.0° |
| H5 | C8 | H6 | 109.5° | 109.6° |
| H7 | N1 | H8 | 109.5° | 120.1° |
| H9 | C10 | H10 | 109.5° | 109.5° |
| H11 | C11 | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | N4 | C13 | H17 | 180.0° | 179.7° |
| N4 | C14 | N5 | H15 | 180.0° | 179.6° |
| C14 | N4 | C13 | C12 | 0.8° | 0.0° |
| N4 | C14 | N5 | C12 | 0.7° | 0.4° |
| C14 | N4 | C13 | H14 | 179.2° | 180.0° |
| C13 | N4 | C14 | N5 | 1.0° | 0.3° |
| N4 | C13 | C12 | H14 | 180.0° | 180.0° |
| N4 | C13 | C12 | N5 | 0.4° | 0.2° |
| N4 | C13 | C12 | C11 | 178.6° | 180.0° |
| C13 | N4 | C14 | H15 | 179.0° | 179.9° |
| C14 | N5 | C12 | C13 | 0.2° | 0.4° |
| C14 | N5 | C12 | C11 | 179.3° | 179.8° |
| N5 | C14 | N4 | H17 | 179.0° | 180.0° |
| C13 | C12 | N5 | C11 | 179.1° | 179.8° |
| C13 | C12 | C11 | C10 | 104.8° | 125.0° |
| C13 | C12 | C11 | H11 | 135.1° | 5.0° |
| C13 | C12 | C11 | H12 | 15.2° | 115.0° |
| C12 | C13 | N4 | H17 | 179.2° | 179.7° |
| N5 | C12 | C11 | C10 | 74.1° | 55.3° |
| N5 | C12 | C11 | H11 | 46.0° | 175.3° |
| N5 | C12 | C11 | H12 | 165.9° | 64.7° |
| N5 | C12 | C13 | H14 | 179.6° | 179.8° |
| C12 | N5 | C14 | H15 | 179.3° | 180.0° |
| C12 | C11 | C10 | H11 | 120.0° | 120.0° |
| C12 | C11 | C10 | H12 | 120.0° | 120.0° |
| C12 | C11 | C10 | N3 | 179.7° | 179.9° |
| C12 | C11 | C10 | H9 | 59.8° | 60.1° |
| C12 | C11 | C10 | H10 | 60.4° | 60.0° |
| C12 | C11 | H11 | H12 | 119.9° | 120.0° |
| C11 | C12 | C13 | H14 | 1.4° | 0.0° |
| C11 | C10 | N3 | H9 | 119.9° | 120.0° |
| C11 | C10 | N3 | H10 | 119.9° | 119.9° |
| C11 | C10 | N3 | C9 | 163.0° | 180.0° |
| C11 | C10 | H9 | H10 | 120.3° | 120.0° |
| C10 | C11 | H11 | H12 | 119.9° | 120.0° |
| C11 | C10 | N3 | H16 | 17.0° | 0.1° |
| C10 | N3 | C9 | H16 | 180.0° | 179.9° |
| C10 | N3 | C9 | O4 | 18.5° | 0.0° |
| C10 | N3 | C9 | C8 | 157.6° | 179.9° |
| N3 | C10 | H9 | H10 | 120.4° | 120.0° |
| N3 | C10 | C11 | H11 | 60.3° | 60.0° |
| N3 | C10 | C11 | H12 | 59.7° | 60.0° |
| N3 | C9 | O4 | C8 | 175.9° | 180.0° |
| N3 | C9 | C8 | N2 | 153.8° | 180.0° |
| N3 | C9 | C8 | H5 | 86.4° | 60.1° |
| N3 | C9 | C8 | H6 | 33.9° | 60.0° |
| C9 | N3 | C10 | H9 | 77.1° | 60.0° |
| C9 | N3 | C10 | H10 | 43.1° | 60.1° |
| O4 | C9 | C8 | N2 | 22.5° | 0.1° |
| O4 | C9 | C8 | H5 | 97.3° | 120.0° |
| O4 | C9 | C8 | H6 | 142.3° | 119.9° |
| O4 | C9 | N3 | H16 | 161.5° | 179.9° |
| C9 | C8 | N2 | H5 | 119.8° | 119.9° |
| C9 | C8 | N2 | H6 | 119.8° | 120.0° |
| C9 | C8 | N2 | C7 | 156.8° | 180.0° |
| C9 | C8 | H5 | H6 | 120.4° | 120.1° |
| C9 | C8 | N2 | H13 | 23.2° | 0.1° |
| C8 | C9 | N3 | H16 | 22.4° | 0.0° |
| C8 | N2 | C7 | H13 | 180.0° | 179.9° |
| C8 | N2 | C7 | O3 | 4.3° | 0.1° |
| C8 | N2 | C7 | C4 | 178.5° | 180.0° |
| N2 | C8 | H5 | H6 | 120.5° | 120.0° |
| N2 | C7 | C4 | C3 | 42.9° | 180.0° |
| N2 | C7 | O3 | C4 | 176.9° | 180.0° |
| N2 | C7 | C4 | C5 | 134.8° | 0.0° |
| C7 | N2 | C8 | H5 | 83.4° | 60.1° |
| C7 | N2 | C8 | H6 | 37.0° | 60.0° |
| C2 | C3 | C4 | H2 | 180.0° | 180.0° |
| C2 | C3 | C4 | C7 | 179.4° | 180.0° |
| C3 | C2 | C1 | H1 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 1.7° | 0.0° |
| C3 | C2 | C1 | C6 | 0.9° | 0.1° |
| C3 | C2 | C1 | S1 | 176.7° | 179.7° |
| C3 | C4 | C7 | O3 | 140.0° | 0.0° |
| C3 | C4 | C7 | C5 | 177.7° | 180.0° |
| C4 | C3 | C2 | C1 | 1.0° | 0.1° |
| C3 | C4 | C5 | C6 | 2.2° | 0.0° |
| C4 | C3 | C2 | H1 | 179.0° | 180.0° |
| C3 | C4 | C5 | H3 | 177.8° | 179.9° |
| O3 | C7 | C4 | C5 | 42.4° | 180.0° |
| O3 | C7 | N2 | H13 | 175.7° | 180.0° |
| C7 | C4 | C5 | C6 | 180.0° | 180.0° |
| C7 | C4 | C3 | H2 | 0.6° | 0.0° |
| C7 | C4 | C5 | H3 | 0.0° | 0.0° |
| C4 | C7 | N2 | H13 | 1.4° | 0.0° |
| C2 | C1 | S1 | O2 | 18.1° | 156.7° |
| C2 | C1 | C6 | S1 | 175.9° | 179.7° |
| C2 | C1 | C6 | C5 | 1.5° | 0.0° |
| C2 | C1 | S1 | O1 | 109.1° | 23.9° |
| C2 | C1 | S1 | N1 | 132.5° | 89.7° |
| C1 | C2 | C3 | H2 | 179.0° | 180.0° |
| C2 | C1 | C6 | H4 | 178.5° | 179.7° |
| C4 | C5 | C6 | C1 | 2.2° | 0.0° |
| C4 | C5 | C6 | H3 | 180.0° | 179.9° |
| C5 | C4 | C3 | H2 | 178.3° | 180.0° |
| C4 | C5 | C6 | H4 | 177.9° | 179.7° |
| O2 | S1 | C1 | C6 | 166.1° | 23.6° |
| O2 | S1 | C1 | O1 | 127.1° | 132.9° |
| O2 | S1 | C1 | N1 | 114.4° | 113.6° |
| O2 | S1 | O1 | N1 | 123.4° | 123.0° |
| O2 | S1 | N1 | H7 | 180.0° | 96.4° |
| O2 | S1 | N1 | H8 | 60.0° | 83.6° |
| C1 | C6 | C5 | H4 | 180.0° | 179.7° |
| C6 | C1 | S1 | O1 | 66.8° | 156.5° |
| C6 | C1 | S1 | N1 | 51.7° | 90.0° |
| C6 | C1 | C2 | H1 | 179.1° | 180.0° |
| C1 | C6 | C5 | H3 | 177.9° | 179.9° |
| S1 | C1 | C6 | C5 | 177.4° | 179.7° |
| C1 | S1 | O1 | N1 | 116.8° | 114.1° |
| S1 | C1 | C2 | H1 | 3.3° | 0.4° |
| S1 | C1 | C6 | H4 | 2.7° | 0.1° |
| C1 | S1 | N1 | H7 | 65.5° | 150.0° |
| C1 | S1 | N1 | H8 | 174.5° | 30.0° |
| O1 | S1 | N1 | H7 | 50.0° | 36.5° |
| O1 | S1 | N1 | H8 | 70.0° | 143.5° |
| S1 | N1 | H7 | H8 | 120.0° | 180.0° |
| H1 | C2 | C3 | H2 | 1.0° | 0.1° |
| H3 | C5 | C6 | H4 | 2.1° | 0.3° |
| H5 | C8 | N2 | H13 | 96.7° | 120.0° |
| H6 | C8 | N2 | H13 | 143.0° | 119.9° |
| H9 | C10 | C11 | H11 | 179.9° | 60.0° |
| H9 | C10 | C11 | H12 | 60.2° | 180.0° |
| H9 | C10 | N3 | H16 | 102.9° | 119.9° |
| H10 | C10 | C11 | H11 | 59.6° | 180.0° |
| H10 | C10 | C11 | H12 | 179.6° | 60.0° |
| H10 | C10 | N3 | H16 | 136.9° | 120.0° |
| H14 | C13 | N4 | H17 | 0.8° | 0.3° |
| H15 | C14 | N4 | H17 | 1.0° | 0.4° |
