Q1E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C | doub | 1.31Å | 1.33Å | Aromatic |
| N1 | N | sing | 1.29Å | 1.28Å | Aromatic |
| C | N2 | sing | 1.35Å | 1.33Å | Aromatic |
| N | C1 | doub | 1.32Å | 1.33Å | Aromatic |
| N2 | N3 | sing | 1.40Å | 1.27Å | Aromatic |
| N2 | C1 | sing | 1.37Å | 1.34Å | Aromatic |
| N3 | C2 | doub | 1.31Å | 1.40Å | Aromatic |
| C1 | C4 | sing | 1.41Å | 1.38Å | Aromatic |
| O1 | S | doub | 1.42Å | 1.45Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C5 | N4 | sing | 1.47Å | 1.48Å | |
| C2 | N4 | sing | 1.39Å | 1.37Å | |
| C2 | C3 | sing | 1.41Å | 1.37Å | Aromatic |
| C4 | C3 | doub | 1.36Å | 1.40Å | Aromatic |
| N5 | C6 | sing | 1.47Å | 1.45Å | |
| N5 | S | sing | 1.66Å | 1.62Å | |
| N5 | C7 | sing | 1.47Å | 1.48Å | |
| O | S | doub | 1.42Å | 1.43Å | |
| N4 | C8 | sing | 1.47Å | 1.48Å | |
| S | C9 | sing | 1.81Å | 1.82Å | |
| C8 | C7 | sing | 1.53Å | 1.53Å | |
| C9 | C10 | sing | 1.53Å | 1.51Å | |
| C10 | C11 | sing | 1.51Å | 1.52Å | |
| C11 | N6 | sing | 1.35Å | 1.36Å | |
| C11 | O2 | doub | 1.21Å | 1.24Å | |
| N6 | C12 | sing | 1.47Å | 1.43Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C3 | H13 | sing | 1.08Å | 1.08Å | |
| N6 | H14 | sing | 0.97Å | 1.00Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å | |
| C9 | H18 | sing | 1.09Å | 1.10Å | |
| C | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | N1 | N | 110.6° | 110.2° |
| N1 | C | N2 | 107.1° | 107.7° |
| N1 | C | H19 | 126.4° | 126.1° |
| N1 | N | C1 | 106.9° | 109.2° |
| C | N2 | N3 | 128.6° | 133.8° |
| C | N2 | C1 | 106.0° | 106.1° |
| N2 | C | H19 | 126.4° | 126.2° |
| N | C1 | N2 | 109.3° | 106.9° |
| N | C1 | C4 | 129.2° | 133.7° |
| N3 | N2 | C1 | 125.2° | 120.1° |
| N2 | N3 | C2 | 116.4° | 120.4° |
| N2 | C1 | C4 | 121.5° | 119.4° |
| N3 | C2 | N4 | 117.2° | 119.6° |
| N3 | C2 | C3 | 121.9° | 120.9° |
| C1 | C4 | C3 | 115.8° | 119.1° |
| C1 | C4 | H1 | 122.1° | 120.4° |
| O1 | S | N5 | 104.7° | 104.3° |
| O1 | S | O | 114.8° | 121.1° |
| O1 | S | C9 | 115.5° | 110.6° |
| C6 | C5 | N4 | 111.8° | 108.6° |
| C5 | C6 | N5 | 110.9° | 108.6° |
| C6 | C5 | H2 | 108.9° | 109.6° |
| C6 | C5 | H3 | 108.9° | 109.6° |
| C5 | C6 | H4 | 109.1° | 109.7° |
| C5 | C6 | H5 | 109.1° | 109.7° |
| C5 | N4 | C2 | 116.8° | 120.6° |
| C5 | N4 | C8 | 120.0° | 118.8° |
| N4 | C5 | H2 | 108.9° | 109.6° |
| N4 | C5 | H3 | 108.9° | 109.6° |
| N4 | C2 | C3 | 120.9° | 119.6° |
| C2 | N4 | C8 | 117.1° | 120.6° |
| C2 | C3 | C4 | 119.0° | 120.1° |
| C2 | C3 | H13 | 120.5° | 120.0° |
| C3 | C4 | H1 | 122.2° | 120.4° |
| C4 | C3 | H13 | 120.5° | 119.9° |
| C6 | N5 | S | 112.7° | 120.6° |
| C6 | N5 | C7 | 108.3° | 118.8° |
| N5 | C6 | H4 | 109.1° | 109.6° |
| N5 | C6 | H5 | 109.1° | 109.7° |
| S | N5 | C7 | 113.6° | 120.6° |
| N5 | S | O | 109.3° | 104.2° |
| N5 | S | C9 | 113.3° | 104.4° |
| N5 | C7 | C8 | 110.1° | 108.6° |
| N5 | C7 | H6 | 109.3° | 109.6° |
| N5 | C7 | H7 | 109.3° | 109.7° |
| O | S | C9 | 99.5° | 110.5° |
| N4 | C8 | C7 | 110.8° | 108.6° |
| N4 | C8 | H8 | 109.2° | 109.6° |
| N4 | C8 | H9 | 109.1° | 109.7° |
| S | C9 | C10 | 109.0° | 109.5° |
| S | C9 | H17 | 109.6° | 109.5° |
| S | C9 | H18 | 109.6° | 109.5° |
| C8 | C7 | H6 | 109.3° | 109.6° |
| C8 | C7 | H7 | 109.3° | 109.6° |
| C7 | C8 | H8 | 109.1° | 109.6° |
| C7 | C8 | H9 | 109.1° | 109.6° |
| C9 | C10 | C11 | 111.8° | 109.5° |
| C9 | C10 | H15 | 108.9° | 109.5° |
| C9 | C10 | H16 | 108.9° | 109.5° |
| C10 | C9 | H17 | 109.6° | 109.4° |
| C10 | C9 | H18 | 109.6° | 109.4° |
| C10 | C11 | N6 | 112.6° | 120.0° |
| C10 | C11 | O2 | 123.8° | 120.0° |
| C11 | C10 | H15 | 108.9° | 109.5° |
| C11 | C10 | H16 | 108.9° | 109.4° |
| N6 | C11 | O2 | 123.6° | 120.0° |
| C11 | N6 | C12 | 123.6° | 120.0° |
| C11 | N6 | H14 | 118.2° | 120.0° |
| N6 | C12 | H10 | 109.5° | 109.5° |
| N6 | C12 | H11 | 109.5° | 109.5° |
| N6 | C12 | H12 | 109.5° | 109.4° |
| C12 | N6 | H14 | 118.2° | 120.0° |
| H2 | C5 | H3 | 109.5° | 109.7° |
| H4 | C6 | H5 | 109.4° | 109.6° |
| H6 | C7 | H7 | 109.5° | 109.6° |
| H8 | C8 | H9 | 109.5° | 109.6° |
| H10 | C12 | H11 | 109.5° | 109.5° |
| H10 | C12 | H12 | 109.5° | 109.4° |
| H11 | C12 | H12 | 109.4° | 109.5° |
| H15 | C10 | H16 | 109.5° | 109.4° |
| H17 | C9 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C | N2 | H19 | 180.0° | 179.4° |
| C | N1 | N | C1 | 0.0° | 0.2° |
| N1 | C | N2 | N3 | 177.4° | 179.5° |
| N1 | C | N2 | C1 | 0.7° | 0.2° |
| N | N1 | C | N2 | 0.5° | 0.2° |
| N1 | N | C1 | N2 | 0.5° | 0.0° |
| N1 | N | C1 | C4 | 179.6° | 179.9° |
| N | N1 | C | H19 | 179.5° | 179.3° |
| C | N2 | C1 | N | 0.8° | 0.1° |
| C | N2 | N3 | C1 | 176.1° | 179.2° |
| C | N2 | N3 | C2 | 179.8° | 180.0° |
| C | N2 | C1 | C4 | 179.3° | 179.9° |
| N | C1 | N2 | N3 | 177.6° | 179.5° |
| N | C1 | N2 | C4 | 179.9° | 180.0° |
| N | C1 | C4 | C3 | 180.0° | 180.0° |
| N | C1 | C4 | H1 | 0.0° | 0.2° |
| N3 | N2 | C1 | C4 | 2.5° | 0.5° |
| N2 | N3 | C2 | N4 | 175.6° | 179.5° |
| N2 | N3 | C2 | C3 | 3.6° | 0.5° |
| N3 | N2 | C | H19 | 2.6° | 0.0° |
| C1 | N2 | N3 | C2 | 4.1° | 0.8° |
| N2 | C1 | C4 | C3 | 0.1° | 0.0° |
| N2 | C1 | C4 | H1 | 179.9° | 179.8° |
| C1 | N2 | C | H19 | 179.3° | 179.3° |
| N3 | C2 | N4 | C5 | 3.4° | 5.6° |
| N3 | C2 | N4 | C3 | 179.2° | 180.0° |
| N3 | C2 | C3 | C4 | 1.6° | 0.0° |
| N3 | C2 | N4 | C8 | 156.1° | 174.4° |
| N3 | C2 | C3 | H13 | 178.4° | 180.0° |
| C1 | C4 | C3 | C2 | 0.2° | 0.3° |
| C1 | C4 | C3 | H1 | 180.0° | 179.8° |
| C1 | C4 | C3 | H13 | 179.8° | 179.8° |
| O1 | S | N5 | C6 | 58.6° | 153.9° |
| O1 | S | N5 | O | 123.4° | 127.9° |
| O1 | S | N5 | C9 | 126.6° | 116.1° |
| O1 | S | N5 | C7 | 177.8° | 26.0° |
| O1 | S | O | C9 | 123.9° | 131.6° |
| O1 | S | C9 | C10 | 57.7° | 68.4° |
| O1 | S | C9 | H17 | 62.2° | 51.5° |
| O1 | S | C9 | H18 | 177.6° | 171.6° |
| C6 | C5 | N4 | H2 | 120.3° | 119.8° |
| C6 | C5 | N4 | H3 | 120.4° | 119.7° |
| C6 | C5 | N4 | C2 | 173.1° | 124.8° |
| C5 | C6 | N5 | H4 | 120.2° | 119.8° |
| C5 | C6 | N5 | H5 | 120.2° | 119.9° |
| C5 | C6 | N5 | S | 167.4° | 124.8° |
| C5 | C6 | N5 | C7 | 66.0° | 55.3° |
| C6 | C5 | N4 | C8 | 35.0° | 55.3° |
| C6 | C5 | H2 | H3 | 119.0° | 120.4° |
| C5 | C6 | H4 | H5 | 119.3° | 120.4° |
| C5 | N4 | C2 | C8 | 152.7° | 180.0° |
| C5 | N4 | C2 | C3 | 175.9° | 174.4° |
| N4 | C5 | C6 | N5 | 48.8° | 49.5° |
| C5 | N4 | C8 | C7 | 36.0° | 55.2° |
| N4 | C5 | H2 | H3 | 118.9° | 120.4° |
| N4 | C5 | C6 | H4 | 169.0° | 70.3° |
| N4 | C5 | C6 | H5 | 71.5° | 169.3° |
| C5 | N4 | C8 | H8 | 156.2° | 175.0° |
| C5 | N4 | C8 | H9 | 84.2° | 64.6° |
| N4 | C2 | C3 | C4 | 177.6° | 180.0° |
| C2 | N4 | C8 | C7 | 172.2° | 124.8° |
| C2 | N4 | C5 | H2 | 52.8° | 115.5° |
| C2 | N4 | C5 | H3 | 66.5° | 5.0° |
| C2 | N4 | C8 | H8 | 52.0° | 5.0° |
| C2 | N4 | C8 | H9 | 67.6° | 115.4° |
| N4 | C2 | C3 | H13 | 2.4° | 0.0° |
| C2 | C3 | C4 | H13 | 180.0° | 180.0° |
| C3 | C2 | N4 | C8 | 23.2° | 5.6° |
| C2 | C3 | C4 | H1 | 179.8° | 179.9° |
| C6 | N5 | S | C7 | 123.7° | 179.9° |
| C6 | N5 | S | O | 178.0° | 26.1° |
| C6 | N5 | S | C9 | 68.1° | 90.0° |
| C6 | N5 | C7 | C8 | 67.0° | 55.2° |
| N5 | C6 | C5 | H2 | 169.1° | 70.3° |
| N5 | C6 | C5 | H3 | 71.6° | 169.2° |
| N5 | C6 | H4 | H5 | 119.4° | 120.4° |
| C6 | N5 | C7 | H6 | 172.9° | 175.0° |
| C6 | N5 | C7 | H7 | 53.1° | 64.6° |
| N5 | S | O | C9 | 118.9° | 111.7° |
| S | N5 | C7 | C8 | 166.9° | 124.8° |
| N5 | S | C9 | C10 | 178.4° | 180.0° |
| S | N5 | C6 | H4 | 47.2° | 115.4° |
| S | N5 | C6 | H5 | 72.3° | 4.9° |
| S | N5 | C7 | H6 | 46.8° | 5.1° |
| S | N5 | C7 | H7 | 73.0° | 115.4° |
| N5 | S | C9 | H17 | 58.5° | 60.1° |
| N5 | S | C9 | H18 | 61.7° | 60.0° |
| C7 | N5 | S | O | 54.4° | 153.9° |
| N5 | C7 | C8 | N4 | 50.2° | 49.4° |
| C7 | N5 | S | C9 | 55.6° | 90.1° |
| N5 | C7 | C8 | H6 | 120.1° | 119.8° |
| N5 | C7 | C8 | H7 | 120.1° | 119.9° |
| C7 | N5 | C6 | H4 | 173.8° | 64.5° |
| C7 | N5 | C6 | H5 | 54.2° | 175.1° |
| N5 | C7 | H6 | H7 | 119.7° | 120.5° |
| N5 | C7 | C8 | H8 | 170.4° | 169.1° |
| N5 | C7 | C8 | H9 | 70.0° | 70.5° |
| O | S | C9 | C10 | 65.7° | 68.4° |
| O | S | C9 | H17 | 174.4° | 171.7° |
| O | S | C9 | H18 | 54.2° | 51.6° |
| N4 | C8 | C7 | H8 | 120.2° | 119.7° |
| N4 | C8 | C7 | H9 | 120.2° | 119.9° |
| C8 | N4 | C5 | H2 | 155.3° | 64.5° |
| C8 | N4 | C5 | H3 | 85.4° | 175.0° |
| N4 | C8 | C7 | H6 | 170.3° | 169.2° |
| N4 | C8 | C7 | H7 | 69.9° | 70.5° |
| N4 | C8 | H8 | H9 | 119.4° | 120.5° |
| S | C9 | C10 | H17 | 119.9° | 120.0° |
| S | C9 | C10 | H18 | 119.9° | 120.0° |
| S | C9 | C10 | C11 | 174.7° | 180.0° |
| S | C9 | C10 | H15 | 54.3° | 60.0° |
| S | C9 | C10 | H16 | 65.0° | 60.0° |
| S | C9 | H17 | H18 | 120.2° | 120.1° |
| C8 | C7 | H6 | H7 | 119.7° | 120.3° |
| C7 | C8 | H8 | H9 | 119.4° | 120.4° |
| C9 | C10 | C11 | H15 | 120.4° | 120.0° |
| C9 | C10 | C11 | H16 | 120.3° | 120.0° |
| C9 | C10 | C11 | N6 | 128.1° | 180.0° |
| C9 | C10 | C11 | O2 | 55.2° | 0.1° |
| C9 | C10 | H15 | H16 | 118.9° | 120.0° |
| C10 | C9 | H17 | H18 | 120.2° | 120.0° |
| C10 | C11 | N6 | O2 | 176.7° | 179.9° |
| C10 | C11 | N6 | C12 | 178.2° | 179.9° |
| C10 | C11 | N6 | H14 | 1.7° | 0.0° |
| C11 | C10 | H15 | H16 | 118.9° | 120.0° |
| C11 | C10 | C9 | H17 | 65.4° | 60.0° |
| C11 | C10 | C9 | H18 | 54.8° | 60.0° |
| C11 | N6 | C12 | H14 | 180.0° | 179.9° |
| C11 | N6 | C12 | H10 | 180.0° | 180.0° |
| C11 | N6 | C12 | H11 | 60.0° | 60.0° |
| C11 | N6 | C12 | H12 | 60.0° | 60.0° |
| N6 | C11 | C10 | H15 | 7.7° | 60.0° |
| N6 | C11 | C10 | H16 | 111.6° | 60.0° |
| O2 | C11 | N6 | C12 | 1.5° | 0.0° |
| O2 | C11 | N6 | H14 | 178.5° | 179.9° |
| O2 | C11 | C10 | H15 | 175.6° | 120.0° |
| O2 | C11 | C10 | H16 | 65.1° | 120.0° |
| N6 | C12 | H10 | H11 | 120.0° | 120.0° |
| N6 | C12 | H10 | H12 | 120.0° | 119.9° |
| N6 | C12 | H11 | H12 | 120.0° | 120.0° |
| H1 | C4 | C3 | H13 | 0.2° | 0.0° |
| H2 | C5 | C6 | H4 | 70.7° | 170.0° |
| H2 | C5 | C6 | H5 | 48.9° | 49.6° |
| H3 | C5 | C6 | H4 | 48.7° | 49.4° |
| H3 | C5 | C6 | H5 | 168.2° | 71.0° |
| H6 | C7 | C8 | H8 | 69.5° | 71.1° |
| H6 | C7 | C8 | H9 | 50.1° | 49.3° |
| H7 | C7 | C8 | H8 | 50.3° | 49.3° |
| H7 | C7 | C8 | H9 | 169.9° | 169.6° |
| H10 | C12 | H11 | H12 | 120.0° | 120.0° |
| H10 | C12 | N6 | H14 | 0.0° | 0.1° |
| H11 | C12 | N6 | H14 | 120.0° | 120.0° |
| H12 | C12 | N6 | H14 | 120.0° | 120.1° |
| H15 | C10 | C9 | H17 | 174.3° | 180.0° |
| H15 | C10 | C9 | H18 | 65.6° | 60.0° |
| H16 | C10 | C9 | H17 | 54.9° | 60.0° |
| H16 | C10 | C9 | H18 | 175.1° | 180.0° |
