ZKU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.22Å | 1.23Å | |
| C1 | N1 | sing | 1.35Å | 1.34Å | |
| N1 | C2 | sing | 1.39Å | 1.40Å | |
| C2 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | N2 | doub | 1.32Å | 1.35Å | Aromatic |
| C1 | N3 | sing | 1.35Å | 1.36Å | |
| N3 | C7 | sing | 1.47Å | 1.46Å | |
| C7 | C8 | sing | 1.53Å | 1.51Å | |
| C8 | N4 | sing | 1.47Å | 1.47Å | |
| N4 | C9 | sing | 1.47Å | 1.47Å | |
| C9 | C10 | sing | 1.53Å | 1.51Å | |
| N4 | C11 | sing | 1.35Å | 1.34Å | |
| C11 | O2 | doub | 1.22Å | 1.23Å | |
| C11 | C12 | sing | 1.47Å | 1.45Å | |
| C12 | C13 | doub | 1.36Å | 1.35Å | Aromatic |
| C13 | C14 | sing | 1.40Å | 1.41Å | Aromatic |
| C14 | C15 | doub | 1.35Å | 1.37Å | Aromatic |
| C15 | O3 | sing | 1.34Å | 1.36Å | Aromatic |
| C2 | N2 | sing | 1.32Å | 1.34Å | Aromatic |
| N3 | C10 | sing | 1.47Å | 1.46Å | |
| C12 | O3 | sing | 1.35Å | 1.37Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| 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 | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H16 | sing | 1.08Å | 1.08Å | |
| C14 | H15 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | N1 | 122.1° | 120.0° |
| O1 | C1 | N3 | 121.3° | 120.0° |
| C1 | N1 | C2 | 124.3° | 120.0° |
| N1 | C1 | N3 | 116.6° | 120.0° |
| C1 | N1 | H1 | 117.9° | 120.0° |
| N1 | C2 | C3 | 120.7° | 119.7° |
| N1 | C2 | N2 | 115.7° | 119.7° |
| C2 | N1 | H1 | 117.8° | 120.0° |
| C2 | C3 | C4 | 118.0° | 119.1° |
| C3 | C2 | N2 | 123.5° | 120.6° |
| C2 | C3 | H2 | 121.0° | 120.4° |
| C3 | C4 | C5 | 119.8° | 118.5° |
| C3 | C4 | H3 | 120.1° | 120.8° |
| C4 | C3 | H2 | 121.0° | 120.5° |
| C4 | C5 | C6 | 118.2° | 119.3° |
| C5 | C4 | H3 | 120.1° | 120.7° |
| C4 | C5 | H4 | 120.9° | 120.3° |
| C5 | C6 | N2 | 123.9° | 120.8° |
| C6 | C5 | H4 | 120.9° | 120.3° |
| C5 | C6 | H5 | 118.0° | 119.6° |
| C6 | N2 | C2 | 116.6° | 121.6° |
| N2 | C6 | H5 | 118.0° | 119.6° |
| C1 | N3 | C7 | 124.0° | 120.6° |
| C1 | N3 | C10 | 121.8° | 120.6° |
| N3 | C7 | C8 | 111.2° | 108.6° |
| C7 | N3 | C10 | 114.3° | 118.8° |
| N3 | C7 | H6 | 109.0° | 109.6° |
| N3 | C7 | H7 | 109.1° | 109.6° |
| C7 | C8 | N4 | 110.7° | 108.7° |
| C8 | C7 | H6 | 109.0° | 109.6° |
| C8 | C7 | H7 | 109.0° | 109.6° |
| C7 | C8 | H8 | 109.2° | 109.6° |
| C7 | C8 | H9 | 109.2° | 109.6° |
| C8 | N4 | C9 | 113.9° | 118.8° |
| C8 | N4 | C11 | 121.4° | 120.6° |
| N4 | C8 | H8 | 109.2° | 109.6° |
| N4 | C8 | H9 | 109.2° | 109.6° |
| N4 | C9 | C10 | 109.3° | 108.7° |
| C9 | N4 | C11 | 124.7° | 120.6° |
| N4 | C9 | H10 | 109.5° | 109.6° |
| N4 | C9 | H11 | 109.5° | 109.8° |
| C9 | C10 | N3 | 109.4° | 108.6° |
| C9 | C10 | H12 | 109.5° | 109.6° |
| C9 | C10 | H13 | 109.5° | 109.8° |
| C10 | C9 | H10 | 109.5° | 109.6° |
| C10 | C9 | H11 | 109.5° | 109.6° |
| N4 | C11 | O2 | 119.6° | 120.0° |
| N4 | C11 | C12 | 121.6° | 120.0° |
| O2 | C11 | C12 | 118.2° | 120.0° |
| C11 | C12 | C13 | 131.6° | 126.0° |
| C11 | C12 | O3 | 118.3° | 126.0° |
| C12 | C13 | C14 | 107.0° | 106.7° |
| C13 | C12 | O3 | 109.9° | 108.0° |
| C12 | C13 | H14 | 126.5° | 126.7° |
| C13 | C14 | C15 | 106.5° | 107.1° |
| C14 | C13 | H14 | 126.5° | 126.6° |
| C13 | C14 | H15 | 126.8° | 126.5° |
| C14 | C15 | O3 | 109.7° | 108.8° |
| C14 | C15 | H16 | 125.2° | 125.7° |
| C15 | C14 | H15 | 126.7° | 126.4° |
| C15 | O3 | C12 | 106.9° | 109.4° |
| O3 | C15 | H16 | 125.2° | 125.6° |
| N3 | C10 | H12 | 109.5° | 109.6° |
| N3 | C10 | H13 | 109.5° | 109.7° |
| H6 | C7 | H7 | 109.5° | 109.8° |
| H8 | C8 | H9 | 109.5° | 109.7° |
| H12 | C10 | H13 | 109.4° | 109.6° |
| H10 | C9 | H11 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | N1 | N3 | 178.0° | 180.0° |
| O1 | C1 | N1 | C2 | 21.6° | 3.6° |
| O1 | C1 | N3 | C7 | 152.8° | 5.4° |
| O1 | C1 | N3 | C10 | 25.2° | 174.9° |
| O1 | C1 | N1 | H1 | 158.4° | 176.6° |
| C1 | N1 | C2 | H1 | 180.0° | 179.8° |
| C1 | N1 | C2 | C3 | 77.2° | 21.8° |
| N1 | C1 | N3 | C7 | 29.2° | 174.7° |
| C1 | N1 | C2 | N2 | 99.7° | 158.6° |
| N1 | C1 | N3 | C10 | 152.9° | 5.1° |
| N1 | C2 | C3 | N2 | 176.7° | 179.6° |
| N1 | C2 | C3 | C4 | 178.4° | 179.9° |
| N1 | C2 | N2 | C6 | 178.6° | 179.7° |
| C2 | N1 | C1 | N3 | 156.4° | 176.4° |
| N1 | C2 | C3 | H2 | 1.6° | 0.5° |
| C2 | C3 | C4 | H2 | 180.0° | 179.5° |
| C2 | C3 | C4 | C5 | 0.7° | 0.0° |
| C3 | C2 | N2 | C6 | 1.8° | 0.7° |
| C3 | C2 | N1 | H1 | 102.8° | 158.4° |
| C2 | C3 | C4 | H3 | 179.3° | 179.8° |
| C3 | C4 | C5 | H3 | 180.0° | 179.8° |
| C3 | C4 | C5 | C6 | 0.2° | 0.2° |
| C4 | C3 | C2 | N2 | 1.7° | 0.5° |
| C3 | C4 | C5 | H4 | 179.8° | 179.8° |
| C4 | C5 | C6 | H4 | 180.0° | 180.0° |
| C4 | C5 | C6 | N2 | 0.2° | 0.1° |
| C4 | C5 | C6 | H5 | 179.8° | 180.0° |
| C5 | C4 | C3 | H2 | 179.3° | 179.5° |
| C5 | C6 | N2 | H5 | 180.0° | 179.9° |
| C5 | C6 | N2 | C2 | 0.8° | 0.4° |
| C6 | C5 | C4 | H3 | 179.8° | 180.0° |
| N2 | C6 | C5 | H4 | 179.9° | 180.0° |
| C1 | N3 | C7 | C10 | 178.1° | 179.8° |
| C1 | N3 | C7 | C8 | 150.7° | 124.5° |
| C1 | N3 | C10 | C9 | 148.7° | 124.5° |
| N3 | C1 | N1 | H1 | 23.6° | 3.4° |
| C1 | N3 | C7 | H6 | 30.5° | 115.8° |
| C1 | N3 | C7 | H7 | 89.0° | 4.8° |
| C1 | N3 | C10 | H12 | 91.2° | 4.8° |
| C1 | N3 | C10 | H13 | 28.7° | 115.5° |
| N3 | C7 | C8 | H6 | 120.3° | 119.7° |
| N3 | C7 | C8 | H7 | 120.3° | 119.7° |
| N3 | C7 | C8 | N4 | 60.5° | 49.4° |
| C7 | N3 | C10 | C9 | 29.4° | 55.3° |
| N3 | C7 | H6 | H7 | 119.2° | 120.5° |
| N3 | C7 | C8 | H8 | 59.7° | 169.2° |
| N3 | C7 | C8 | H9 | 179.3° | 70.4° |
| C7 | N3 | C10 | H12 | 90.6° | 175.0° |
| C7 | N3 | C10 | H13 | 149.4° | 64.7° |
| C7 | C8 | N4 | H8 | 120.2° | 119.8° |
| C7 | C8 | N4 | H9 | 120.2° | 119.8° |
| C7 | C8 | N4 | C9 | 23.8° | 55.2° |
| C7 | C8 | N4 | C11 | 156.5° | 124.8° |
| C8 | C7 | N3 | C10 | 31.2° | 55.3° |
| C8 | C7 | H6 | H7 | 119.2° | 120.5° |
| C7 | C8 | H8 | H9 | 119.4° | 120.4° |
| C8 | N4 | C9 | C11 | 179.7° | 180.0° |
| C8 | N4 | C9 | C10 | 36.4° | 55.2° |
| C8 | N4 | C11 | O2 | 43.7° | 4.9° |
| C8 | N4 | C11 | C12 | 126.5° | 175.1° |
| N4 | C8 | C7 | H6 | 179.2° | 70.3° |
| N4 | C8 | C7 | H7 | 59.8° | 169.2° |
| N4 | C8 | H8 | H9 | 119.4° | 120.4° |
| C8 | N4 | C9 | H10 | 156.4° | 64.5° |
| C8 | N4 | C9 | H11 | 83.6° | 175.1° |
| N4 | C9 | C10 | H10 | 120.0° | 119.8° |
| N4 | C9 | C10 | H11 | 120.0° | 120.0° |
| C9 | N4 | C11 | O2 | 136.7° | 175.2° |
| C9 | N4 | C11 | C12 | 53.1° | 4.9° |
| N4 | C9 | C10 | N3 | 65.8° | 49.5° |
| C9 | N4 | C8 | H8 | 96.4° | 175.0° |
| C9 | N4 | C8 | H9 | 144.0° | 64.6° |
| N4 | C9 | C10 | H12 | 54.2° | 169.1° |
| N4 | C9 | C10 | H13 | 174.2° | 70.4° |
| N4 | C9 | H10 | H11 | 120.0° | 120.5° |
| C10 | C9 | N4 | C11 | 143.2° | 124.8° |
| C9 | C10 | N3 | H12 | 120.0° | 119.7° |
| C9 | C10 | N3 | H13 | 120.0° | 119.9° |
| C9 | C10 | H12 | H13 | 120.1° | 120.5° |
| C10 | C9 | H10 | H11 | 120.1° | 120.3° |
| N4 | C11 | O2 | C12 | 170.5° | 179.9° |
| N4 | C11 | C12 | C13 | 172.0° | 171.5° |
| N4 | C11 | C12 | O3 | 3.3° | 8.5° |
| C11 | N4 | C8 | H8 | 83.3° | 5.0° |
| C11 | N4 | C8 | H9 | 36.3° | 115.4° |
| C11 | N4 | C9 | H10 | 23.2° | 115.5° |
| C11 | N4 | C9 | H11 | 96.8° | 4.9° |
| O2 | C11 | C12 | C13 | 1.7° | 8.4° |
| O2 | C11 | C12 | O3 | 173.6° | 171.6° |
| C11 | C12 | C13 | O3 | 175.6° | 180.0° |
| C11 | C12 | C13 | C14 | 176.2° | 180.0° |
| C11 | C12 | O3 | C15 | 177.0° | 179.7° |
| C11 | C12 | C13 | H14 | 3.8° | 0.2° |
| C12 | C13 | C14 | H14 | 180.0° | 179.8° |
| C12 | C13 | C14 | C15 | 0.2° | 0.3° |
| C13 | C12 | O3 | C15 | 0.8° | 0.3° |
| C12 | C13 | C14 | H15 | 179.8° | 179.7° |
| C13 | C14 | C15 | H15 | 180.0° | 180.0° |
| C13 | C14 | C15 | O3 | 0.3° | 0.4° |
| C14 | C13 | C12 | O3 | 0.6° | 0.0° |
| C13 | C14 | C15 | H16 | 179.8° | 180.0° |
| C14 | C15 | O3 | H16 | 180.0° | 179.5° |
| C14 | C15 | O3 | C12 | 0.6° | 0.5° |
| C15 | C14 | C13 | H14 | 179.8° | 179.9° |
| O3 | C15 | C14 | H15 | 179.7° | 179.5° |
| N2 | C2 | N1 | H1 | 80.3° | 21.2° |
| C2 | N2 | C6 | H5 | 179.2° | 179.5° |
| N2 | C2 | C3 | H2 | 178.3° | 180.0° |
| C10 | N3 | C7 | H6 | 151.5° | 64.4° |
| C10 | N3 | C7 | H7 | 89.1° | 175.0° |
| N3 | C10 | H12 | H13 | 120.0° | 120.4° |
| N3 | C10 | C9 | H10 | 174.2° | 70.3° |
| N3 | C10 | C9 | H11 | 54.2° | 169.4° |
| O3 | C12 | C13 | H14 | 179.4° | 179.8° |
| C12 | O3 | C15 | H16 | 179.4° | 180.0° |
| H3 | C4 | C5 | H4 | 0.2° | 0.0° |
| H3 | C4 | C3 | H2 | 0.7° | 0.3° |
| H4 | C5 | C6 | H5 | 0.2° | 0.1° |
| H6 | C7 | C8 | H8 | 60.6° | 49.5° |
| H6 | C7 | C8 | H9 | 59.1° | 169.9° |
| H7 | C7 | C8 | H8 | 180.0° | 71.1° |
| H7 | C7 | C8 | H9 | 60.4° | 49.4° |
| H12 | C10 | C9 | H10 | 65.8° | 49.4° |
| H12 | C10 | C9 | H11 | 174.2° | 70.9° |
| H13 | C10 | C9 | H10 | 54.3° | 169.8° |
| H13 | C10 | C9 | H11 | 65.8° | 49.5° |
| H14 | C13 | C14 | H15 | 0.2° | 0.1° |
| H16 | C15 | C14 | H15 | 0.2° | 0.0° |
