ZKI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | N1 | doub | 1.32Å | 1.33Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | C15 | sing | 1.32Å | 1.34Å | Aromatic |
| C13 | C12 | doub | 1.40Å | 1.39Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C16 | sing | 1.40Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.48Å | 1.51Å | |
| N2 | C11 | doub | 1.32Å | 1.30Å | Aromatic |
| N2 | N3 | sing | 1.28Å | 1.33Å | Aromatic |
| C11 | C10 | sing | 1.42Å | 1.44Å | Aromatic |
| N3 | C4 | doub | 1.32Å | 1.30Å | Aromatic |
| C10 | C9 | sing | 1.40Å | 1.42Å | Aromatic |
| C10 | C5 | doub | 1.42Å | 1.42Å | Aromatic |
| C9 | C8 | doub | 1.37Å | 1.37Å | Aromatic |
| C | C3 | sing | 1.55Å | 1.51Å | |
| C | C1 | sing | 1.55Å | 1.53Å | |
| C4 | C5 | sing | 1.41Å | 1.44Å | Aromatic |
| C4 | N | sing | 1.38Å | 1.37Å | |
| C5 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
| C3 | N | sing | 1.46Å | 1.45Å | |
| C3 | C2 | sing | 1.54Å | 1.53Å | |
| C8 | CL | sing | 1.74Å | 1.72Å | |
| C8 | C7 | sing | 1.40Å | 1.37Å | Aromatic |
| C1 | O | sing | 1.44Å | 1.44Å | |
| C6 | C7 | doub | 1.36Å | 1.36Å | Aromatic |
| C7 | CL1 | sing | 1.74Å | 1.71Å | |
| C2 | O | sing | 1.43Å | 1.40Å | |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C9 | H2 | sing | 1.08Å | 1.08Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H9 | sing | 1.08Å | 1.08Å | |
| C16 | H10 | sing | 1.08Å | 1.08Å | |
| C15 | H11 | sing | 1.08Å | 1.08Å | |
| N | H12 | sing | 0.97Å | 1.00Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C | H14 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C14 | C13 | 123.5° | 120.9° |
| C14 | N1 | C15 | 116.8° | 122.0° |
| N1 | C14 | H9 | 118.3° | 119.5° |
| C14 | C13 | C12 | 119.4° | 119.0° |
| C14 | C13 | H1 | 120.3° | 120.5° |
| C13 | C14 | H9 | 118.2° | 119.5° |
| N1 | C15 | C16 | 123.6° | 120.9° |
| N1 | C15 | H11 | 118.2° | 119.5° |
| C13 | C12 | C16 | 117.3° | 118.2° |
| C13 | C12 | C11 | 119.4° | 120.9° |
| C12 | C13 | H1 | 120.3° | 120.5° |
| C15 | C16 | C12 | 119.3° | 119.0° |
| C15 | C16 | H10 | 120.3° | 120.5° |
| C16 | C15 | H11 | 118.2° | 119.5° |
| C16 | C12 | C11 | 123.3° | 120.9° |
| C12 | C16 | H10 | 120.3° | 120.5° |
| C12 | C11 | N2 | 113.8° | 120.5° |
| C12 | C11 | C10 | 125.0° | 120.6° |
| C11 | N2 | N3 | 123.3° | 123.3° |
| N2 | C11 | C10 | 121.2° | 118.9° |
| N2 | N3 | C4 | 119.8° | 123.4° |
| C11 | C10 | C9 | 125.9° | 122.6° |
| C11 | C10 | C5 | 116.2° | 117.7° |
| N3 | C4 | C5 | 123.3° | 119.0° |
| N3 | C4 | N | 116.7° | 120.5° |
| C9 | C10 | C5 | 117.9° | 119.6° |
| C10 | C9 | C8 | 120.6° | 119.4° |
| C10 | C9 | H2 | 119.7° | 120.3° |
| C10 | C5 | C4 | 116.1° | 117.7° |
| C10 | C5 | C6 | 119.1° | 119.6° |
| C9 | C8 | CL | 119.6° | 119.5° |
| C9 | C8 | C7 | 120.6° | 121.0° |
| C8 | C9 | H2 | 119.7° | 120.3° |
| C3 | C | C1 | 103.0° | 101.0° |
| C | C3 | N | 111.1° | 110.9° |
| C | C3 | C2 | 104.0° | 102.2° |
| C | C3 | H7 | 109.4° | 111.0° |
| C3 | C | H13 | 111.1° | 111.1° |
| C3 | C | H14 | 111.1° | 111.1° |
| C | C1 | O | 108.4° | 105.1° |
| C | C1 | H3 | 109.7° | 110.3° |
| C | C1 | H4 | 109.7° | 110.4° |
| C1 | C | H13 | 111.1° | 111.1° |
| C1 | C | H14 | 111.1° | 111.1° |
| C5 | C4 | N | 119.7° | 120.5° |
| C4 | C5 | C6 | 124.8° | 122.7° |
| C4 | N | C3 | 122.5° | 120.0° |
| C4 | N | H12 | 106.1° | 120.0° |
| C5 | C6 | C7 | 121.1° | 119.4° |
| C5 | C6 | H8 | 119.4° | 120.3° |
| N | C3 | C2 | 112.5° | 110.9° |
| N | C3 | H7 | 110.4° | 110.7° |
| C3 | N | H12 | 106.1° | 120.0° |
| C3 | C2 | O | 106.0° | 107.6° |
| C3 | C2 | H5 | 110.3° | 109.8° |
| C3 | C2 | H6 | 110.3° | 109.9° |
| C2 | C3 | H7 | 109.2° | 110.9° |
| CL | C8 | C7 | 119.8° | 119.5° |
| C8 | C7 | C6 | 120.6° | 121.0° |
| C8 | C7 | CL1 | 120.2° | 119.5° |
| C1 | O | C2 | 108.6° | 110.0° |
| O | C1 | H3 | 109.7° | 110.3° |
| O | C1 | H4 | 109.8° | 110.3° |
| C6 | C7 | CL1 | 119.2° | 119.5° |
| C7 | C6 | H8 | 119.4° | 120.3° |
| O | C2 | H5 | 110.4° | 109.8° |
| O | C2 | H6 | 110.3° | 109.8° |
| H3 | C1 | H4 | 109.4° | 110.3° |
| H5 | C2 | H6 | 109.5° | 109.8° |
| H13 | C | H14 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C14 | C13 | H9 | 180.0° | 180.0° |
| N1 | C14 | C13 | C12 | 0.1° | 0.0° |
| C14 | N1 | C15 | C16 | 2.2° | 0.8° |
| N1 | C14 | C13 | H1 | 179.9° | 179.7° |
| C14 | N1 | C15 | H11 | 177.8° | 179.9° |
| C13 | C14 | N1 | C15 | 2.2° | 0.6° |
| C14 | C13 | C12 | H1 | 180.0° | 179.7° |
| C14 | C13 | C12 | C16 | 2.2° | 0.3° |
| C14 | C13 | C12 | C11 | 177.4° | 179.7° |
| N1 | C15 | C16 | H11 | 180.0° | 179.1° |
| N1 | C15 | C16 | C12 | 0.0° | 0.5° |
| C15 | N1 | C14 | H9 | 177.8° | 179.4° |
| N1 | C15 | C16 | H10 | 180.0° | 179.4° |
| C13 | C12 | C16 | C15 | 2.2° | 0.0° |
| C13 | C12 | C16 | C11 | 179.5° | 180.0° |
| C13 | C12 | C11 | N2 | 37.5° | 135.9° |
| C13 | C12 | C11 | C10 | 143.3° | 44.0° |
| C12 | C13 | C14 | H9 | 179.9° | 180.0° |
| C13 | C12 | C16 | H10 | 177.8° | 180.0° |
| C15 | C16 | C12 | H10 | 180.0° | 180.0° |
| C15 | C16 | C12 | C11 | 177.3° | 180.0° |
| C16 | C12 | C11 | N2 | 143.0° | 44.2° |
| C16 | C12 | C11 | C10 | 36.3° | 135.9° |
| C16 | C12 | C13 | H1 | 177.8° | 180.0° |
| C12 | C16 | C15 | H11 | 180.0° | 179.6° |
| C12 | C11 | N2 | C10 | 179.3° | 179.9° |
| C12 | C11 | N2 | N3 | 177.6° | 179.9° |
| C12 | C11 | C10 | C9 | 5.3° | 0.2° |
| C12 | C11 | C10 | C5 | 176.4° | 180.0° |
| C11 | C12 | C13 | H1 | 2.6° | 0.0° |
| C11 | C12 | C16 | H10 | 2.7° | 0.0° |
| C11 | N2 | N3 | C4 | 0.0° | 0.0° |
| N2 | C11 | C10 | C9 | 175.5° | 180.0° |
| N2 | C11 | C10 | C5 | 2.8° | 0.1° |
| N3 | N2 | C11 | C10 | 1.6° | 0.1° |
| N2 | N3 | C4 | C5 | 0.3° | 0.1° |
| N2 | N3 | C4 | N | 174.9° | 180.0° |
| C11 | C10 | C9 | C5 | 178.3° | 179.9° |
| C11 | C10 | C9 | C8 | 179.9° | 180.0° |
| C11 | C10 | C5 | C4 | 2.3° | 0.1° |
| C11 | C10 | C5 | C6 | 178.3° | 180.0° |
| C11 | C10 | C9 | H2 | 0.1° | 0.1° |
| N3 | C4 | C5 | C10 | 0.9° | 0.1° |
| N3 | C4 | C5 | N | 175.1° | 179.9° |
| N3 | C4 | C5 | C6 | 179.7° | 180.0° |
| N3 | C4 | N | C3 | 4.8° | 0.0° |
| N3 | C4 | N | H12 | 117.0° | 179.9° |
| C10 | C9 | C8 | H2 | 180.0° | 179.9° |
| C9 | C10 | C5 | C4 | 176.1° | 180.0° |
| C9 | C10 | C5 | C6 | 3.3° | 0.1° |
| C10 | C9 | C8 | CL | 177.7° | 180.0° |
| C10 | C9 | C8 | C7 | 0.8° | 0.1° |
| C5 | C10 | C9 | C8 | 1.8° | 0.1° |
| C10 | C5 | C4 | C6 | 179.4° | 179.9° |
| C10 | C5 | C4 | N | 176.0° | 180.0° |
| C10 | C5 | C6 | C7 | 2.3° | 0.1° |
| C5 | C10 | C9 | H2 | 178.2° | 179.9° |
| C10 | C5 | C6 | H8 | 177.7° | 180.0° |
| C9 | C8 | CL | C7 | 178.5° | 179.9° |
| C9 | C8 | C7 | C6 | 1.9° | 0.1° |
| C9 | C8 | C7 | CL1 | 179.8° | 180.0° |
| C3 | C | C1 | H13 | 119.0° | 117.9° |
| C3 | C | C1 | H14 | 119.0° | 118.0° |
| C | C3 | N | C4 | 92.4° | 160.8° |
| C | C3 | N | C2 | 116.2° | 112.8° |
| C | C3 | N | H7 | 121.5° | 123.7° |
| C | C3 | C2 | H7 | 116.8° | 118.4° |
| C3 | C | C1 | O | 7.7° | 36.4° |
| C | C3 | C2 | O | 32.3° | 21.4° |
| C3 | C | C1 | H3 | 112.1° | 155.4° |
| C3 | C | C1 | H4 | 127.6° | 82.5° |
| C | C3 | C2 | H5 | 87.2° | 140.9° |
| C | C3 | C2 | H6 | 151.8° | 98.2° |
| C | C3 | N | H12 | 145.8° | 19.3° |
| C3 | C | H13 | H14 | 123.0° | 124.2° |
| C1 | C | C3 | N | 98.0° | 152.3° |
| C1 | C | C3 | C2 | 23.3° | 34.1° |
| C | C1 | O | H3 | 119.9° | 118.9° |
| C | C1 | O | H4 | 119.8° | 119.0° |
| C | C1 | O | C2 | 12.8° | 24.4° |
| C | C1 | H3 | H4 | 120.5° | 122.2° |
| C1 | C | C3 | H7 | 140.0° | 84.1° |
| C1 | C | H13 | H14 | 123.0° | 124.2° |
| C5 | C4 | N | C3 | 179.8° | 180.0° |
| C4 | C5 | C6 | C7 | 177.1° | 180.0° |
| C4 | C5 | C6 | H8 | 3.0° | 0.1° |
| C5 | C4 | N | H12 | 58.4° | 0.1° |
| N | C4 | C5 | C6 | 4.6° | 0.1° |
| C4 | N | C3 | H12 | 121.8° | 179.9° |
| C4 | N | C3 | C2 | 151.4° | 86.4° |
| C4 | N | C3 | H7 | 29.1° | 37.1° |
| C5 | C6 | C7 | C8 | 0.3° | 0.1° |
| C5 | C6 | C7 | H8 | 180.0° | 179.9° |
| C5 | C6 | C7 | CL1 | 178.7° | 180.0° |
| N | C3 | C2 | H7 | 122.9° | 123.4° |
| N | C3 | C2 | O | 88.0° | 139.6° |
| N | C3 | C2 | H5 | 152.5° | 100.9° |
| N | C3 | C2 | H6 | 31.5° | 20.0° |
| N | C3 | C | H13 | 21.0° | 89.7° |
| N | C3 | C | H14 | 143.1° | 34.4° |
| C3 | C2 | O | C1 | 28.0° | 1.7° |
| C3 | C2 | O | H5 | 119.5° | 119.5° |
| C3 | C2 | O | H6 | 119.4° | 119.7° |
| C3 | C2 | H5 | H6 | 121.6° | 121.0° |
| C2 | C3 | N | H12 | 29.6° | 93.5° |
| C2 | C3 | C | H13 | 142.3° | 152.1° |
| C2 | C3 | C | H14 | 95.6° | 83.8° |
| CL | C8 | C7 | C6 | 176.6° | 180.0° |
| CL | C8 | C7 | CL1 | 1.8° | 0.1° |
| CL | C8 | C9 | H2 | 2.3° | 0.0° |
| C8 | C7 | C6 | CL1 | 178.4° | 179.9° |
| C7 | C8 | C9 | H2 | 179.2° | 179.9° |
| C8 | C7 | C6 | H8 | 179.7° | 180.0° |
| O | C1 | H3 | H4 | 120.5° | 122.1° |
| C1 | O | C2 | H5 | 91.5° | 117.8° |
| C1 | O | C2 | H6 | 147.4° | 121.3° |
| O | C1 | C | H13 | 126.7° | 154.4° |
| O | C1 | C | H14 | 111.3° | 81.5° |
| CL1 | C7 | C6 | H8 | 1.3° | 0.1° |
| C2 | O | C1 | H3 | 132.7° | 143.3° |
| C2 | O | C1 | H4 | 107.0° | 94.6° |
| O | C2 | H5 | H6 | 121.6° | 120.9° |
| O | C2 | C3 | H7 | 149.1° | 97.0° |
| H1 | C13 | C14 | H9 | 0.1° | 0.4° |
| H3 | C1 | C | H13 | 6.8° | 86.7° |
| H3 | C1 | C | H14 | 128.9° | 37.4° |
| H4 | C1 | C | H13 | 113.5° | 35.4° |
| H4 | C1 | C | H14 | 8.6° | 159.5° |
| H5 | C2 | C3 | H7 | 29.6° | 22.5° |
| H6 | C2 | C3 | H7 | 91.5° | 143.4° |
| H7 | C3 | N | H12 | 92.7° | 143.0° |
| H7 | C3 | C | H13 | 101.1° | 33.8° |
| H7 | C3 | C | H14 | 21.0° | 157.9° |
| H10 | C16 | C15 | H11 | 0.0° | 0.4° |
