ZQ5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C4 | N1 | sing | 1.46Å | 1.46Å | |
| N1 | C5 | sing | 1.35Å | 1.31Å | |
| C5 | O1 | doub | 1.22Å | 1.24Å | |
| C5 | N2 | sing | 1.35Å | 1.36Å | |
| N2 | C6 | sing | 1.47Å | 1.47Å | |
| C6 | C7 | sing | 1.53Å | 1.52Å | |
| C7 | N3 | sing | 1.47Å | 1.46Å | |
| N3 | C8 | sing | 1.47Å | 1.46Å | |
| C8 | C9 | sing | 1.53Å | 1.51Å | |
| N3 | C10 | sing | 1.35Å | 1.34Å | |
| C10 | O2 | doub | 1.22Å | 1.22Å | |
| C10 | C11 | sing | 1.47Å | 1.43Å | |
| C11 | C12 | doub | 1.37Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.37Å | 1.42Å | Aromatic |
| C13 | C14 | doub | 1.34Å | 1.36Å | Aromatic |
| C14 | S1 | sing | 1.71Å | 1.70Å | Aromatic |
| N2 | C9 | sing | 1.47Å | 1.46Å | |
| C11 | S1 | sing | 1.76Å | 1.73Å | Aromatic |
| N1 | H10 | sing | 0.97Å | 1.00Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H14 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H15 | sing | 1.09Å | 1.10Å | |
| C8 | H16 | sing | 1.09Å | 1.10Å | |
| C13 | H20 | sing | 1.08Å | 1.08Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H19 | sing | 1.08Å | 1.08Å | |
| C14 | H21 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H18 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 114.2° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.4° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C1 | C2 | H4 | 108.3° | 109.5° |
| C1 | C2 | H5 | 108.3° | 109.5° |
| C2 | C3 | C4 | 114.7° | 109.5° |
| C3 | C2 | H4 | 108.3° | 109.4° |
| C3 | C2 | H5 | 108.3° | 109.5° |
| C2 | C3 | H6 | 108.1° | 109.5° |
| C2 | C3 | H7 | 108.1° | 109.5° |
| C3 | C4 | N1 | 111.4° | 109.5° |
| C3 | C4 | H9 | 109.0° | 109.4° |
| C3 | C4 | H8 | 109.0° | 109.5° |
| C4 | C3 | H6 | 108.2° | 109.4° |
| C4 | C3 | H7 | 108.1° | 109.5° |
| C4 | N1 | C5 | 122.6° | 120.0° |
| C4 | N1 | H10 | 118.7° | 120.0° |
| N1 | C4 | H9 | 109.0° | 109.5° |
| N1 | C4 | H8 | 109.0° | 109.5° |
| N1 | C5 | O1 | 120.3° | 120.0° |
| N1 | C5 | N2 | 118.6° | 120.0° |
| C5 | N1 | H10 | 118.7° | 119.9° |
| O1 | C5 | N2 | 121.2° | 120.0° |
| C5 | N2 | C6 | 121.8° | 120.6° |
| C5 | N2 | C9 | 124.7° | 120.3° |
| N2 | C6 | C7 | 111.6° | 108.8° |
| C6 | N2 | C9 | 113.4° | 119.0° |
| N2 | C6 | H12 | 108.9° | 109.2° |
| N2 | C6 | H11 | 109.0° | 109.9° |
| C6 | C7 | N3 | 109.5° | 108.6° |
| C7 | C6 | H12 | 108.9° | 109.6° |
| C7 | C6 | H11 | 108.9° | 109.6° |
| C6 | C7 | H14 | 109.5° | 109.6° |
| C6 | C7 | H13 | 109.4° | 109.6° |
| C7 | N3 | C8 | 112.1° | 118.8° |
| C7 | N3 | C10 | 130.2° | 120.6° |
| N3 | C7 | H14 | 109.5° | 109.6° |
| N3 | C7 | H13 | 109.5° | 109.6° |
| N3 | C8 | C9 | 108.3° | 108.7° |
| C8 | N3 | C10 | 117.6° | 120.6° |
| N3 | C8 | H15 | 109.7° | 109.6° |
| N3 | C8 | H16 | 109.7° | 109.6° |
| C8 | C9 | N2 | 110.5° | 108.6° |
| C9 | C8 | H15 | 109.8° | 109.6° |
| C9 | C8 | H16 | 109.7° | 109.6° |
| C8 | C9 | H18 | 109.2° | 109.6° |
| C8 | C9 | H17 | 109.3° | 109.6° |
| N3 | C10 | O2 | 120.7° | 120.0° |
| N3 | C10 | C11 | 120.9° | 120.0° |
| O2 | C10 | C11 | 118.1° | 120.0° |
| C10 | C11 | C12 | 131.6° | 125.5° |
| C10 | C11 | S1 | 117.0° | 125.5° |
| C11 | C12 | C13 | 111.1° | 113.3° |
| C12 | C11 | S1 | 111.3° | 109.1° |
| C11 | C12 | H19 | 124.4° | 123.3° |
| C12 | C13 | C14 | 113.0° | 115.1° |
| C12 | C13 | H20 | 123.5° | 122.5° |
| C13 | C12 | H19 | 124.4° | 123.4° |
| C13 | C14 | S1 | 112.3° | 110.9° |
| C14 | C13 | H20 | 123.5° | 122.4° |
| C13 | C14 | H21 | 123.9° | 124.6° |
| C14 | S1 | C11 | 91.4° | 91.6° |
| S1 | C14 | H21 | 123.9° | 124.5° |
| N2 | C9 | H18 | 109.3° | 109.6° |
| N2 | C9 | H17 | 109.2° | 109.7° |
| H9 | C4 | H8 | 109.5° | 109.5° |
| H12 | C6 | H11 | 109.5° | 109.6° |
| H14 | C7 | H13 | 109.5° | 109.8° |
| H15 | C8 | H16 | 109.5° | 109.7° |
| H2 | C1 | H1 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.4° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H4 | C2 | H5 | 109.5° | 109.5° |
| H6 | C3 | H7 | 109.5° | 109.4° |
| H18 | C9 | H17 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H4 | 120.7° | 120.0° |
| C1 | C2 | C3 | H5 | 120.7° | 120.1° |
| C1 | C2 | C3 | C4 | 26.7° | 180.0° |
| C2 | C1 | H2 | H1 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.1° |
| C1 | C2 | H4 | H5 | 117.9° | 120.1° |
| C1 | C2 | C3 | H6 | 94.1° | 60.0° |
| C1 | C2 | C3 | H7 | 147.4° | 60.0° |
| C2 | C3 | C4 | H6 | 120.8° | 120.0° |
| C2 | C3 | C4 | H7 | 120.7° | 120.0° |
| C2 | C3 | C4 | N1 | 177.4° | 180.0° |
| C2 | C3 | C4 | H9 | 62.3° | 60.0° |
| C2 | C3 | C4 | H8 | 57.1° | 60.0° |
| C3 | C2 | C1 | H2 | 180.0° | 180.0° |
| C3 | C2 | C1 | H1 | 60.0° | 60.0° |
| C3 | C2 | C1 | H3 | 60.0° | 60.1° |
| C3 | C2 | H4 | H5 | 117.8° | 120.0° |
| C2 | C3 | H6 | H7 | 117.6° | 120.0° |
| C3 | C4 | N1 | H9 | 120.3° | 120.0° |
| C3 | C4 | N1 | H8 | 120.3° | 120.0° |
| C3 | C4 | N1 | C5 | 75.2° | 180.0° |
| C3 | C4 | N1 | H10 | 104.8° | 0.3° |
| C3 | C4 | H9 | H8 | 119.1° | 120.0° |
| C4 | C3 | C2 | H4 | 147.4° | 60.0° |
| C4 | C3 | C2 | H5 | 94.0° | 60.0° |
| C4 | C3 | H6 | H7 | 117.6° | 120.0° |
| C4 | N1 | C5 | H10 | 180.0° | 179.7° |
| C4 | N1 | C5 | O1 | 6.9° | 5.2° |
| C4 | N1 | C5 | N2 | 172.3° | 174.7° |
| N1 | C4 | H9 | H8 | 119.1° | 120.0° |
| N1 | C4 | C3 | H6 | 56.6° | 60.0° |
| N1 | C4 | C3 | H7 | 61.9° | 60.0° |
| N1 | C5 | O1 | N2 | 179.2° | 180.0° |
| N1 | C5 | N2 | C6 | 170.7° | 5.1° |
| N1 | C5 | N2 | C9 | 11.5° | 174.2° |
| C5 | N1 | C4 | H9 | 164.5° | 60.0° |
| C5 | N1 | C4 | H8 | 45.1° | 60.0° |
| O1 | C5 | N2 | C6 | 10.0° | 174.9° |
| O1 | C5 | N2 | C9 | 167.7° | 5.7° |
| O1 | C5 | N1 | H10 | 173.1° | 175.0° |
| C5 | N2 | C6 | C9 | 178.0° | 179.4° |
| C5 | N2 | C6 | C7 | 130.4° | 124.8° |
| C5 | N2 | C9 | C8 | 127.7° | 124.6° |
| N2 | C5 | N1 | H10 | 7.6° | 5.0° |
| C5 | N2 | C6 | H12 | 10.1° | 115.6° |
| C5 | N2 | C6 | H11 | 109.3° | 4.7° |
| C5 | N2 | C9 | H18 | 7.5° | 4.9° |
| C5 | N2 | C9 | H17 | 112.2° | 115.6° |
| N2 | C6 | C7 | H12 | 120.3° | 119.4° |
| N2 | C6 | C7 | H11 | 120.3° | 120.3° |
| N2 | C6 | C7 | N3 | 52.3° | 49.0° |
| C6 | N2 | C9 | C8 | 54.4° | 54.8° |
| N2 | C6 | H12 | H11 | 119.1° | 120.5° |
| N2 | C6 | C7 | H14 | 67.8° | 168.7° |
| N2 | C6 | C7 | H13 | 172.3° | 70.7° |
| C6 | N2 | C9 | H18 | 174.5° | 174.5° |
| C6 | N2 | C9 | H17 | 65.8° | 65.0° |
| C6 | C7 | N3 | H14 | 120.0° | 119.7° |
| C6 | C7 | N3 | H13 | 120.0° | 119.7° |
| C6 | C7 | N3 | C8 | 58.9° | 55.2° |
| C6 | C7 | N3 | C10 | 117.2° | 125.0° |
| C7 | C6 | N2 | C9 | 51.6° | 54.6° |
| C7 | C6 | H12 | H11 | 119.0° | 120.4° |
| C6 | C7 | H14 | H13 | 119.9° | 120.5° |
| C7 | N3 | C8 | C10 | 176.7° | 179.8° |
| C7 | N3 | C8 | C9 | 61.7° | 55.5° |
| C7 | N3 | C10 | O2 | 159.2° | 174.8° |
| C7 | N3 | C10 | C11 | 26.0° | 5.2° |
| N3 | C7 | C6 | H12 | 172.6° | 70.3° |
| N3 | C7 | C6 | H11 | 68.0° | 169.3° |
| N3 | C7 | H14 | H13 | 120.0° | 120.4° |
| C7 | N3 | C8 | H15 | 58.2° | 64.3° |
| C7 | N3 | C8 | H16 | 178.5° | 175.2° |
| N3 | C8 | C9 | H15 | 119.8° | 119.7° |
| N3 | C8 | C9 | H16 | 119.8° | 119.7° |
| C8 | N3 | C10 | O2 | 24.8° | 4.9° |
| C8 | N3 | C10 | C11 | 149.9° | 175.1° |
| N3 | C8 | C9 | N2 | 57.8° | 49.4° |
| C8 | N3 | C7 | H14 | 61.1° | 174.9° |
| C8 | N3 | C7 | H13 | 178.9° | 64.5° |
| N3 | C8 | H15 | H16 | 120.5° | 120.4° |
| N3 | C8 | C9 | H18 | 177.9° | 169.2° |
| N3 | C8 | C9 | H17 | 62.4° | 70.5° |
| C9 | C8 | N3 | C10 | 115.0° | 124.8° |
| C8 | C9 | N2 | H18 | 120.1° | 119.8° |
| C8 | C9 | N2 | H17 | 120.2° | 119.8° |
| C9 | C8 | H15 | H16 | 120.5° | 120.4° |
| C8 | C9 | H18 | H17 | 119.6° | 120.3° |
| N3 | C10 | O2 | C11 | 174.9° | 180.0° |
| N3 | C10 | C11 | C12 | 12.9° | 129.3° |
| N3 | C10 | C11 | S1 | 170.5° | 51.0° |
| C10 | N3 | C7 | H14 | 122.8° | 5.3° |
| C10 | N3 | C7 | H13 | 2.8° | 115.2° |
| C10 | N3 | C8 | H15 | 125.1° | 115.5° |
| C10 | N3 | C8 | H16 | 4.8° | 5.0° |
| O2 | C10 | C11 | C12 | 162.0° | 50.7° |
| O2 | C10 | C11 | S1 | 14.6° | 129.0° |
| C10 | C11 | C12 | S1 | 176.7° | 179.7° |
| C10 | C11 | C12 | C13 | 172.8° | 180.0° |
| C10 | C11 | S1 | C14 | 170.0° | 180.0° |
| C10 | C11 | C12 | H19 | 7.2° | 0.0° |
| C11 | C12 | C13 | H19 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 2.7° | 0.0° |
| C12 | C11 | S1 | C14 | 7.3° | 0.3° |
| C11 | C12 | C13 | H20 | 177.3° | 179.7° |
| C12 | C13 | C14 | H20 | 180.0° | 179.8° |
| C12 | C13 | C14 | S1 | 8.3° | 0.2° |
| C13 | C12 | C11 | S1 | 4.0° | 0.2° |
| C12 | C13 | C14 | H21 | 171.6° | 179.7° |
| C13 | C14 | S1 | H21 | 180.0° | 180.0° |
| C13 | C14 | S1 | C11 | 8.9° | 0.3° |
| C14 | C13 | C12 | H19 | 177.2° | 180.0° |
| S1 | C14 | C13 | H20 | 171.7° | 180.0° |
| C9 | N2 | C6 | H12 | 171.9° | 65.0° |
| C9 | N2 | C6 | H11 | 68.7° | 174.7° |
| N2 | C9 | C8 | H15 | 62.1° | 70.4° |
| N2 | C9 | C8 | H16 | 177.6° | 169.1° |
| N2 | C9 | H18 | H17 | 119.5° | 120.5° |
| S1 | C11 | C12 | H19 | 176.1° | 179.7° |
| C11 | S1 | C14 | H21 | 171.0° | 179.7° |
| H10 | N1 | C4 | H9 | 15.5° | 119.7° |
| H10 | N1 | C4 | H8 | 135.0° | 120.3° |
| H9 | C4 | C3 | H6 | 176.9° | 179.9° |
| H9 | C4 | C3 | H7 | 58.4° | 60.0° |
| H8 | C4 | C3 | H6 | 63.7° | 60.1° |
| H8 | C4 | C3 | H7 | 177.8° | 180.0° |
| H12 | C6 | C7 | H14 | 52.5° | 49.4° |
| H12 | C6 | C7 | H13 | 67.4° | 170.0° |
| H11 | C6 | C7 | H14 | 171.9° | 71.0° |
| H11 | C6 | C7 | H13 | 52.0° | 49.6° |
| H15 | C8 | C9 | H18 | 58.1° | 49.4° |
| H15 | C8 | C9 | H17 | 177.8° | 169.8° |
| H16 | C8 | C9 | H18 | 62.3° | 71.1° |
| H16 | C8 | C9 | H17 | 57.4° | 49.3° |
| H20 | C13 | C12 | H19 | 2.8° | 0.3° |
| H20 | C13 | C14 | H21 | 8.4° | 0.0° |
| H2 | C1 | H1 | H3 | 120.0° | 120.0° |
| H2 | C1 | C2 | H4 | 59.3° | 60.1° |
| H2 | C1 | C2 | H5 | 59.3° | 60.0° |
| H1 | C1 | C2 | H4 | 60.7° | 59.9° |
| H1 | C1 | C2 | H5 | 179.3° | 180.0° |
| H3 | C1 | C2 | H4 | 179.3° | 180.0° |
| H3 | C1 | C2 | H5 | 60.7° | 59.9° |
| H4 | C2 | C3 | H6 | 26.6° | 60.0° |
| H4 | C2 | C3 | H7 | 91.9° | 180.0° |
| H5 | C2 | C3 | H6 | 145.2° | 180.0° |
| H5 | C2 | C3 | H7 | 26.7° | 60.1° |
