ZQ9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.22Å | 1.24Å | |
| C1 | N1 | sing | 1.35Å | 1.34Å | |
| N1 | C2 | sing | 1.47Å | 1.45Å | |
| C2 | C3 | sing | 1.51Å | 1.50Å | |
| C3 | C4 | doub | 1.33Å | 1.41Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.41Å | Aromatic |
| C5 | C6 | doub | 1.33Å | 1.35Å | Aromatic |
| C6 | S1 | sing | 1.76Å | 1.70Å | Aromatic |
| C1 | N2 | sing | 1.35Å | 1.36Å | |
| N2 | C7 | sing | 1.47Å | 1.47Å | |
| C7 | C8 | sing | 1.53Å | 1.51Å | |
| C8 | N3 | sing | 1.47Å | 1.46Å | |
| N3 | C9 | sing | 1.47Å | 1.46Å | |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| N3 | C11 | sing | 1.35Å | 1.34Å | |
| C11 | O2 | doub | 1.22Å | 1.22Å | |
| C11 | C12 | sing | 1.47Å | 1.43Å | |
| C12 | C13 | doub | 1.37Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.42Å | Aromatic |
| C14 | C15 | doub | 1.34Å | 1.35Å | Aromatic |
| C15 | S2 | sing | 1.71Å | 1.70Å | Aromatic |
| C3 | S1 | sing | 1.76Å | 1.71Å | Aromatic |
| N2 | C10 | sing | 1.47Å | 1.47Å | |
| C12 | S2 | sing | 1.76Å | 1.72Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.08Å | 1.08Å | |
| C15 | H17 | sing | 1.08Å | 1.08Å | |
| C14 | H16 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | N1 | 120.9° | 120.0° |
| O1 | C1 | N2 | 120.8° | 120.1° |
| C1 | N1 | C2 | 122.0° | 120.0° |
| N1 | C1 | N2 | 118.1° | 119.9° |
| C1 | N1 | H1 | 119.0° | 120.1° |
| N1 | C2 | C3 | 113.2° | 109.5° |
| C2 | N1 | H1 | 119.0° | 119.9° |
| N1 | C2 | H2 | 108.5° | 109.4° |
| N1 | C2 | H3 | 108.5° | 109.4° |
| C2 | C3 | C4 | 127.5° | 125.2° |
| C2 | C3 | S1 | 121.3° | 125.2° |
| C3 | C2 | H2 | 108.6° | 109.5° |
| C3 | C2 | H3 | 108.6° | 109.5° |
| C3 | C4 | C5 | 109.9° | 114.9° |
| C4 | C3 | S1 | 111.2° | 109.6° |
| C3 | C4 | H4 | 125.1° | 122.6° |
| C4 | C5 | C6 | 113.3° | 114.9° |
| C5 | C4 | H4 | 125.0° | 122.5° |
| C4 | C5 | H5 | 123.3° | 122.5° |
| C5 | C6 | S1 | 112.2° | 109.6° |
| C6 | C5 | H5 | 123.4° | 122.6° |
| C5 | C6 | H6 | 123.9° | 125.2° |
| C6 | S1 | C3 | 91.6° | 91.0° |
| S1 | C6 | H6 | 123.9° | 125.2° |
| C1 | N2 | C7 | 124.6° | 120.7° |
| C1 | N2 | C10 | 120.8° | 120.5° |
| N2 | C7 | C8 | 111.4° | 108.6° |
| C7 | N2 | C10 | 114.5° | 118.9° |
| N2 | C7 | H7 | 109.0° | 109.6° |
| N2 | C7 | H8 | 109.0° | 109.7° |
| C7 | C8 | N3 | 108.2° | 108.6° |
| C8 | C7 | H7 | 109.0° | 109.6° |
| C8 | C7 | H8 | 109.0° | 109.6° |
| C7 | C8 | H10 | 109.8° | 109.6° |
| C7 | C8 | H9 | 109.8° | 109.6° |
| C8 | N3 | C9 | 111.3° | 118.8° |
| C8 | N3 | C11 | 118.9° | 120.6° |
| N3 | C8 | H10 | 109.8° | 109.7° |
| N3 | C8 | H9 | 109.8° | 109.6° |
| N3 | C9 | C10 | 108.9° | 108.6° |
| C9 | N3 | C11 | 129.8° | 120.6° |
| N3 | C9 | H11 | 109.6° | 109.6° |
| N3 | C9 | H12 | 109.6° | 109.6° |
| C9 | C10 | N2 | 111.6° | 108.9° |
| C9 | C10 | H14 | 109.0° | 109.6° |
| C9 | C10 | H13 | 109.0° | 109.6° |
| C10 | C9 | H11 | 109.6° | 109.6° |
| C10 | C9 | H12 | 109.6° | 109.6° |
| N3 | C11 | O2 | 120.6° | 120.0° |
| N3 | C11 | C12 | 121.0° | 120.0° |
| O2 | C11 | C12 | 118.4° | 120.0° |
| C11 | C12 | C13 | 130.8° | 125.4° |
| C11 | C12 | S2 | 117.7° | 125.5° |
| C12 | C13 | C14 | 111.0° | 113.3° |
| C13 | C12 | S2 | 111.3° | 109.1° |
| C12 | C13 | H15 | 124.5° | 123.4° |
| C13 | C14 | C15 | 113.1° | 115.1° |
| C14 | C13 | H15 | 124.5° | 123.4° |
| C13 | C14 | H16 | 123.5° | 122.4° |
| C14 | C15 | S2 | 112.7° | 111.0° |
| C14 | C15 | H17 | 123.7° | 124.5° |
| C15 | C14 | H16 | 123.4° | 122.5° |
| C15 | S2 | C12 | 91.5° | 91.5° |
| S2 | C15 | H17 | 123.7° | 124.5° |
| N2 | C10 | H14 | 109.0° | 109.7° |
| N2 | C10 | H13 | 108.9° | 109.4° |
| H7 | C7 | H8 | 109.5° | 109.6° |
| H10 | C8 | H9 | 109.5° | 109.7° |
| H14 | C10 | H13 | 109.5° | 109.6° |
| H2 | C2 | H3 | 109.4° | 109.5° |
| H11 | C9 | H12 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | N1 | N2 | 176.3° | 179.9° |
| O1 | C1 | N1 | C2 | 22.3° | 5.1° |
| O1 | C1 | N2 | C7 | 171.7° | 174.9° |
| O1 | C1 | N2 | C10 | 4.1° | 5.3° |
| O1 | C1 | N1 | H1 | 157.8° | 174.7° |
| C1 | N1 | C2 | H1 | 180.0° | 179.8° |
| C1 | N1 | C2 | C3 | 64.1° | 179.8° |
| N1 | C1 | N2 | C7 | 4.6° | 5.1° |
| N1 | C1 | N2 | C10 | 179.6° | 174.8° |
| C1 | N1 | C2 | H2 | 56.5° | 60.2° |
| C1 | N1 | C2 | H3 | 175.3° | 59.7° |
| N1 | C2 | C3 | H2 | 120.6° | 120.0° |
| N1 | C2 | C3 | H3 | 120.5° | 120.0° |
| N1 | C2 | C3 | C4 | 21.0° | 90.0° |
| C2 | N1 | C1 | N2 | 154.0° | 175.0° |
| N1 | C2 | C3 | S1 | 158.4° | 89.6° |
| N1 | C2 | H2 | H3 | 118.3° | 119.9° |
| C2 | C3 | C4 | S1 | 179.4° | 179.7° |
| C2 | C3 | C4 | C5 | 168.5° | 180.0° |
| C2 | C3 | S1 | C6 | 175.5° | 179.9° |
| C3 | C2 | N1 | H1 | 115.9° | 0.1° |
| C2 | C3 | C4 | H4 | 11.5° | 0.2° |
| C3 | C2 | H2 | H3 | 118.3° | 120.0° |
| C3 | C4 | C5 | H4 | 180.0° | 179.8° |
| C3 | C4 | C5 | C6 | 14.7° | 0.3° |
| C4 | C3 | S1 | C6 | 4.0° | 0.3° |
| C3 | C4 | C5 | H5 | 165.3° | 179.8° |
| C4 | C3 | C2 | H2 | 99.6° | 29.9° |
| C4 | C3 | C2 | H3 | 141.5° | 150.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | S1 | 11.9° | 0.0° |
| C5 | C4 | C3 | S1 | 11.0° | 0.4° |
| C4 | C5 | C6 | H6 | 168.1° | 180.0° |
| C5 | C6 | S1 | H6 | 180.0° | 180.0° |
| C5 | C6 | S1 | C3 | 4.5° | 0.2° |
| C6 | C5 | C4 | H4 | 165.4° | 180.0° |
| S1 | C6 | C5 | H5 | 168.1° | 180.0° |
| C1 | N2 | C7 | C10 | 176.0° | 179.9° |
| C1 | N2 | C7 | C8 | 133.9° | 124.8° |
| C1 | N2 | C10 | C9 | 134.8° | 124.9° |
| N2 | C1 | N1 | H1 | 25.9° | 5.2° |
| C1 | N2 | C7 | H7 | 105.8° | 115.4° |
| C1 | N2 | C7 | H8 | 13.6° | 5.0° |
| C1 | N2 | C10 | H14 | 104.8° | 4.9° |
| C1 | N2 | C10 | H13 | 14.5° | 115.3° |
| N2 | C7 | C8 | H7 | 120.3° | 119.7° |
| N2 | C7 | C8 | H8 | 120.3° | 119.9° |
| N2 | C7 | C8 | N3 | 55.4° | 49.4° |
| C7 | N2 | C10 | C9 | 49.0° | 54.9° |
| N2 | C7 | H7 | H8 | 119.1° | 120.4° |
| N2 | C7 | C8 | H10 | 175.2° | 169.2° |
| N2 | C7 | C8 | H9 | 64.4° | 70.3° |
| C7 | N2 | C10 | H14 | 71.3° | 174.9° |
| C7 | N2 | C10 | H13 | 169.3° | 64.8° |
| C7 | C8 | N3 | H10 | 119.8° | 119.8° |
| C7 | C8 | N3 | H9 | 119.8° | 119.7° |
| C7 | C8 | N3 | C9 | 63.3° | 55.2° |
| C7 | C8 | N3 | C11 | 115.0° | 124.5° |
| C8 | C7 | N2 | C10 | 50.1° | 55.0° |
| C8 | C7 | H7 | H8 | 119.1° | 120.4° |
| C7 | C8 | H10 | H9 | 120.6° | 120.4° |
| C8 | N3 | C9 | C11 | 178.0° | 179.7° |
| C8 | N3 | C9 | C10 | 62.4° | 55.0° |
| C8 | N3 | C11 | O2 | 16.6° | 176.7° |
| C8 | N3 | C11 | C12 | 160.1° | 3.3° |
| N3 | C8 | C7 | H7 | 64.9° | 70.3° |
| N3 | C8 | C7 | H8 | 175.7° | 169.3° |
| N3 | C8 | H10 | H9 | 120.5° | 120.5° |
| C8 | N3 | C9 | H11 | 177.7° | 64.8° |
| C8 | N3 | C9 | H12 | 57.5° | 174.7° |
| N3 | C9 | C10 | H11 | 119.9° | 119.7° |
| N3 | C9 | C10 | H12 | 119.9° | 119.8° |
| C9 | N3 | C11 | O2 | 165.5° | 3.6° |
| C9 | N3 | C11 | C12 | 17.7° | 176.5° |
| N3 | C9 | C10 | N2 | 53.5° | 49.1° |
| C9 | N3 | C8 | H10 | 176.9° | 175.0° |
| C9 | N3 | C8 | H9 | 56.5° | 64.5° |
| N3 | C9 | C10 | H14 | 66.8° | 169.2° |
| N3 | C9 | C10 | H13 | 173.8° | 70.5° |
| N3 | C9 | H11 | H12 | 120.2° | 120.4° |
| C10 | C9 | N3 | C11 | 115.6° | 124.8° |
| C9 | C10 | N2 | H14 | 120.3° | 120.0° |
| C9 | C10 | N2 | H13 | 120.3° | 119.7° |
| C9 | C10 | H14 | H13 | 119.1° | 120.3° |
| C10 | C9 | H11 | H12 | 120.3° | 120.4° |
| N3 | C11 | O2 | C12 | 176.8° | 180.0° |
| N3 | C11 | C12 | C13 | 18.1° | 134.4° |
| N3 | C11 | C12 | S2 | 166.0° | 45.7° |
| C11 | N3 | C8 | H10 | 4.9° | 4.8° |
| C11 | N3 | C8 | H9 | 125.2° | 115.8° |
| C11 | N3 | C9 | H11 | 4.3° | 115.5° |
| C11 | N3 | C9 | H12 | 124.5° | 5.0° |
| O2 | C11 | C12 | C13 | 158.7° | 45.7° |
| O2 | C11 | C12 | S2 | 17.1° | 134.3° |
| C11 | C12 | C13 | S2 | 176.1° | 180.0° |
| C11 | C12 | C13 | C14 | 170.6° | 180.0° |
| C11 | C12 | S2 | C15 | 174.2° | 179.8° |
| C11 | C12 | C13 | H15 | 9.4° | 0.3° |
| C12 | C13 | C14 | H15 | 180.0° | 179.7° |
| C12 | C13 | C14 | C15 | 6.6° | 0.3° |
| C13 | C12 | S2 | C15 | 2.4° | 0.2° |
| C12 | C13 | C14 | H16 | 173.4° | 179.8° |
| C13 | C14 | C15 | H16 | 180.0° | 179.9° |
| C13 | C14 | C15 | S2 | 4.8° | 0.4° |
| C14 | C13 | C12 | S2 | 5.5° | 0.1° |
| C13 | C14 | C15 | H17 | 175.2° | 180.0° |
| C14 | C15 | S2 | H17 | 180.0° | 179.6° |
| C14 | C15 | S2 | C12 | 1.4° | 0.3° |
| C15 | C14 | C13 | H15 | 173.4° | 180.0° |
| S2 | C15 | C14 | H16 | 175.2° | 179.6° |
| S1 | C3 | C4 | H4 | 169.1° | 179.9° |
| C3 | S1 | C6 | H6 | 175.5° | 179.9° |
| S1 | C3 | C2 | H2 | 81.0° | 150.5° |
| S1 | C3 | C2 | H3 | 37.9° | 30.4° |
| C10 | N2 | C7 | H7 | 70.2° | 64.7° |
| C10 | N2 | C7 | H8 | 170.4° | 174.9° |
| N2 | C10 | H14 | H13 | 119.0° | 120.1° |
| N2 | C10 | C9 | H11 | 173.4° | 70.6° |
| N2 | C10 | C9 | H12 | 66.4° | 168.9° |
| S2 | C12 | C13 | H15 | 174.6° | 179.7° |
| C12 | S2 | C15 | H17 | 178.7° | 179.9° |
| H1 | N1 | C2 | H2 | 123.6° | 120.0° |
| H1 | N1 | C2 | H3 | 4.7° | 120.1° |
| H4 | C4 | C5 | H5 | 14.6° | 0.0° |
| H5 | C5 | C6 | H6 | 11.9° | 0.0° |
| H7 | C7 | C8 | H10 | 54.9° | 49.5° |
| H7 | C7 | C8 | H9 | 175.3° | 169.9° |
| H8 | C7 | C8 | H10 | 64.5° | 70.9° |
| H8 | C7 | C8 | H9 | 55.9° | 49.5° |
| H14 | C10 | C9 | H11 | 53.1° | 49.4° |
| H14 | C10 | C9 | H12 | 173.2° | 71.1° |
| H13 | C10 | C9 | H11 | 66.3° | 169.8° |
| H13 | C10 | C9 | H12 | 53.9° | 49.3° |
| H15 | C13 | C14 | H16 | 6.6° | 0.1° |
| H17 | C15 | C14 | H16 | 4.8° | 0.0° |
