KCL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C6 | doub | 1.38Å | 1.37Å | Aromatic |
| C5 | C1 | sing | 1.39Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | N1 | sing | 1.38Å | 1.27Å | Aromatic |
| C1 | C2 | doub | 1.41Å | 1.44Å | Aromatic |
| N1 | C4 | sing | 1.37Å | 1.24Å | Aromatic |
| C7 | C8 | doub | 1.37Å | 1.40Å | Aromatic |
| C4 | C3 | doub | 1.34Å | 1.38Å | Aromatic |
| C2 | C8 | sing | 1.40Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.47Å | 1.46Å | Aromatic |
| C3 | C9 | sing | 1.51Å | 1.53Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C14 | C13 | doub | 1.36Å | 1.38Å | Aromatic |
| C14 | C11 | sing | 1.41Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.41Å | 1.38Å | Aromatic |
| N2 | C10 | sing | 1.47Å | 1.45Å | |
| N2 | C11 | sing | 1.39Å | 1.44Å | |
| C11 | N3 | doub | 1.31Å | 1.33Å | Aromatic |
| C12 | N5 | doub | 1.32Å | 1.34Å | Aromatic |
| C12 | N4 | sing | 1.37Å | 1.27Å | Aromatic |
| N5 | N6 | sing | 1.29Å | 1.41Å | Aromatic |
| N3 | N4 | sing | 1.40Å | 1.37Å | Aromatic |
| N4 | C15 | sing | 1.35Å | 1.28Å | Aromatic |
| N6 | C15 | doub | 1.31Å | 1.33Å | Aromatic |
| C15 | C16 | sing | 1.51Å | 1.53Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C14 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.08Å | 1.08Å | |
| N1 | H12 | sing | 0.97Å | 1.00Å | |
| N2 | H13 | sing | 0.97Å | 1.00Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C5 | C1 | 118.5° | 119.8° |
| C5 | C6 | C7 | 122.1° | 120.7° |
| C6 | C5 | H3 | 120.8° | 120.2° |
| C5 | C6 | H4 | 119.0° | 119.6° |
| C5 | C1 | N1 | 135.9° | 133.5° |
| C5 | C1 | C2 | 120.7° | 119.3° |
| C1 | C5 | H3 | 120.7° | 120.1° |
| C6 | C7 | C8 | 120.7° | 120.5° |
| C7 | C6 | H4 | 118.9° | 119.7° |
| C6 | C7 | H5 | 119.6° | 119.7° |
| N1 | C1 | C2 | 103.4° | 107.2° |
| C1 | N1 | C4 | 121.2° | 109.9° |
| C1 | N1 | H12 | 119.4° | 125.1° |
| C1 | C2 | C8 | 119.7° | 120.0° |
| C1 | C2 | C3 | 103.6° | 106.0° |
| N1 | C4 | C3 | 105.4° | 110.0° |
| N1 | C4 | H1 | 127.3° | 125.0° |
| C4 | N1 | H12 | 119.4° | 125.0° |
| C7 | C8 | C2 | 118.3° | 119.7° |
| C8 | C7 | H5 | 119.7° | 119.7° |
| C7 | C8 | H6 | 120.9° | 120.1° |
| C4 | C3 | C2 | 106.4° | 107.0° |
| C4 | C3 | C9 | 129.0° | 126.5° |
| C3 | C4 | H1 | 127.3° | 125.0° |
| C8 | C2 | C3 | 136.7° | 134.0° |
| C2 | C8 | H6 | 120.9° | 120.2° |
| C2 | C3 | C9 | 124.7° | 126.5° |
| C3 | C9 | C10 | 108.9° | 109.4° |
| C3 | C9 | H7 | 109.6° | 109.5° |
| C3 | C9 | H8 | 109.6° | 109.5° |
| C9 | C10 | N2 | 106.1° | 109.5° |
| C10 | C9 | H7 | 109.6° | 109.5° |
| C10 | C9 | H8 | 109.6° | 109.5° |
| C9 | C10 | H9 | 110.3° | 109.5° |
| C9 | C10 | H10 | 110.3° | 109.5° |
| C13 | C14 | C11 | 118.1° | 120.1° |
| C14 | C13 | C12 | 118.8° | 119.2° |
| C13 | C14 | H2 | 120.9° | 120.0° |
| C14 | C13 | H11 | 120.6° | 120.4° |
| C14 | C11 | N2 | 118.0° | 119.6° |
| C14 | C11 | N3 | 121.0° | 120.9° |
| C11 | C14 | H2 | 121.0° | 119.9° |
| C13 | C12 | N5 | 133.5° | 133.8° |
| C13 | C12 | N4 | 120.2° | 119.3° |
| C12 | C13 | H11 | 120.6° | 120.4° |
| C10 | N2 | C11 | 119.5° | 120.0° |
| N2 | C10 | H9 | 110.3° | 109.4° |
| N2 | C10 | H10 | 110.3° | 109.4° |
| C10 | N2 | H13 | 106.9° | 120.0° |
| N2 | C11 | N3 | 121.0° | 119.5° |
| C11 | N2 | H13 | 106.9° | 120.0° |
| C11 | N3 | N4 | 117.5° | 120.5° |
| N5 | C12 | N4 | 106.3° | 106.8° |
| C12 | N5 | N6 | 106.0° | 109.3° |
| C12 | N4 | N3 | 124.3° | 120.1° |
| C12 | N4 | C15 | 115.3° | 106.1° |
| N5 | N6 | C15 | 106.1° | 110.2° |
| N3 | N4 | C15 | 120.3° | 133.9° |
| N4 | C15 | N6 | 106.3° | 107.6° |
| N4 | C15 | C16 | 129.4° | 126.2° |
| N6 | C15 | C16 | 124.3° | 126.2° |
| C15 | C16 | H14 | 109.5° | 109.5° |
| C15 | C16 | H15 | 109.5° | 109.5° |
| C15 | C16 | H16 | 109.4° | 109.5° |
| H7 | C9 | H8 | 109.5° | 109.5° |
| H9 | C10 | H10 | 109.5° | 109.5° |
| H14 | C16 | H15 | 109.4° | 109.5° |
| H14 | C16 | H16 | 109.5° | 109.5° |
| H15 | C16 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C5 | C1 | H3 | 180.0° | 180.0° |
| C5 | C6 | C7 | H4 | 180.0° | 180.0° |
| C6 | C5 | C1 | N1 | 179.1° | 180.0° |
| C6 | C5 | C1 | C2 | 0.3° | 0.2° |
| C5 | C6 | C7 | C8 | 0.0° | 0.6° |
| C5 | C6 | C7 | H5 | 179.9° | 180.0° |
| C1 | C5 | C6 | C7 | 0.1° | 0.0° |
| C5 | C1 | N1 | C2 | 179.0° | 179.8° |
| C5 | C1 | N1 | C4 | 179.5° | 180.0° |
| C5 | C1 | C2 | C8 | 0.3° | 0.0° |
| C5 | C1 | C2 | C3 | 179.4° | 179.8° |
| C1 | C5 | C6 | H4 | 179.9° | 180.0° |
| C5 | C1 | N1 | H12 | 0.5° | 0.1° |
| C6 | C7 | C8 | H5 | 180.0° | 179.4° |
| C6 | C7 | C8 | C2 | 0.1° | 0.8° |
| C7 | C6 | C5 | H3 | 179.9° | 180.0° |
| C6 | C7 | C8 | H6 | 179.9° | 180.0° |
| C1 | N1 | C4 | H12 | 180.0° | 179.9° |
| C1 | N1 | C4 | C3 | 0.6° | 0.0° |
| N1 | C1 | C2 | C8 | 179.5° | 179.8° |
| N1 | C1 | C2 | C3 | 0.3° | 0.4° |
| C1 | N1 | C4 | H1 | 179.4° | 179.7° |
| N1 | C1 | C5 | H3 | 0.9° | 0.0° |
| C2 | C1 | N1 | C4 | 0.6° | 0.2° |
| C1 | C2 | C8 | C7 | 0.2° | 0.6° |
| C1 | C2 | C3 | C4 | 0.1° | 0.4° |
| C1 | C2 | C8 | C3 | 179.6° | 179.7° |
| C1 | C2 | C3 | C9 | 180.0° | 179.7° |
| C2 | C1 | C5 | H3 | 179.7° | 179.8° |
| C1 | C2 | C8 | H6 | 179.8° | 179.7° |
| C2 | C1 | N1 | H12 | 179.4° | 179.7° |
| N1 | C4 | C3 | H1 | 180.0° | 179.7° |
| N1 | C4 | C3 | C2 | 0.4° | 0.3° |
| N1 | C4 | C3 | C9 | 179.7° | 179.8° |
| C7 | C8 | C2 | H6 | 180.0° | 179.2° |
| C7 | C8 | C2 | C3 | 179.4° | 179.2° |
| C8 | C7 | C6 | H4 | 180.0° | 179.4° |
| C4 | C3 | C2 | C8 | 179.7° | 179.8° |
| C4 | C3 | C2 | C9 | 179.9° | 179.9° |
| C4 | C3 | C9 | C10 | 107.2° | 95.0° |
| C4 | C3 | C9 | H7 | 132.9° | 145.0° |
| C4 | C3 | C9 | H8 | 12.7° | 25.0° |
| C3 | C4 | N1 | H12 | 179.4° | 180.0° |
| C8 | C2 | C3 | C9 | 0.4° | 0.1° |
| C2 | C8 | C7 | H5 | 179.9° | 179.7° |
| C2 | C3 | C9 | C10 | 72.7° | 85.0° |
| C2 | C3 | C4 | H1 | 179.6° | 179.9° |
| C3 | C2 | C8 | H6 | 0.5° | 0.0° |
| C2 | C3 | C9 | H7 | 47.2° | 35.0° |
| C2 | C3 | C9 | H8 | 167.4° | 155.0° |
| C3 | C9 | C10 | H7 | 119.9° | 120.0° |
| C3 | C9 | C10 | H8 | 119.9° | 120.0° |
| C3 | C9 | C10 | N2 | 60.9° | 180.0° |
| C9 | C3 | C4 | H1 | 0.3° | 0.1° |
| C3 | C9 | H7 | H8 | 120.3° | 120.0° |
| C3 | C9 | C10 | H9 | 58.6° | 60.1° |
| C3 | C9 | C10 | H10 | 179.7° | 60.0° |
| C9 | C10 | N2 | H9 | 119.5° | 120.0° |
| C9 | C10 | N2 | H10 | 119.5° | 120.0° |
| C9 | C10 | N2 | C11 | 140.2° | 180.0° |
| C10 | C9 | H7 | H8 | 120.3° | 120.1° |
| C9 | C10 | H9 | H10 | 121.5° | 120.1° |
| C9 | C10 | N2 | H13 | 98.3° | 0.0° |
| C13 | C14 | C11 | H2 | 180.0° | 179.7° |
| C14 | C13 | C12 | H11 | 180.0° | 179.9° |
| C13 | C14 | C11 | N2 | 179.6° | 179.9° |
| C13 | C14 | C11 | N3 | 0.4° | 0.0° |
| C14 | C13 | C12 | N5 | 179.8° | 179.9° |
| C14 | C13 | C12 | N4 | 1.2° | 0.0° |
| C11 | C14 | C13 | C12 | 0.8° | 0.1° |
| C14 | C11 | N2 | C10 | 148.2° | 180.0° |
| C14 | C11 | N2 | N3 | 179.2° | 180.0° |
| C14 | C11 | N3 | N4 | 0.2° | 0.0° |
| C11 | C14 | C13 | H11 | 179.2° | 180.0° |
| C14 | C11 | N2 | H13 | 90.3° | 0.0° |
| C13 | C12 | N5 | N4 | 179.2° | 180.0° |
| C13 | C12 | N5 | N6 | 179.8° | 180.0° |
| C13 | C12 | N4 | N3 | 1.0° | 0.0° |
| C13 | C12 | N4 | C15 | 179.9° | 180.0° |
| C12 | C13 | C14 | H2 | 179.2° | 179.7° |
| C10 | N2 | C11 | H13 | 121.5° | 179.9° |
| C10 | N2 | C11 | N3 | 31.0° | 0.0° |
| N2 | C10 | C9 | H7 | 179.2° | 60.1° |
| N2 | C10 | C9 | H8 | 59.0° | 60.0° |
| N2 | C10 | H9 | H10 | 121.5° | 120.0° |
| N2 | C11 | N3 | N4 | 179.4° | 180.0° |
| N2 | C11 | C14 | H2 | 0.4° | 0.3° |
| C11 | N2 | C10 | H9 | 20.7° | 60.0° |
| C11 | N2 | C10 | H10 | 100.3° | 60.0° |
| C11 | N3 | N4 | C12 | 0.6° | 0.1° |
| C11 | N3 | N4 | C15 | 179.5° | 180.0° |
| N3 | C11 | C14 | H2 | 179.6° | 179.7° |
| N3 | C11 | N2 | H13 | 90.4° | 180.0° |
| N5 | C12 | N4 | N3 | 179.7° | 180.0° |
| N5 | C12 | N4 | C15 | 0.6° | 0.0° |
| C12 | N5 | N6 | C15 | 0.5° | 0.0° |
| N5 | C12 | C13 | H11 | 0.2° | 0.0° |
| N4 | C12 | N5 | N6 | 0.7° | 0.0° |
| C12 | N4 | N3 | C15 | 179.0° | 180.0° |
| C12 | N4 | C15 | N6 | 0.3° | 0.0° |
| C12 | N4 | C15 | C16 | 179.3° | 180.0° |
| N4 | C12 | C13 | H11 | 178.9° | 179.9° |
| N5 | N6 | C15 | N4 | 0.1° | 0.0° |
| N5 | N6 | C15 | C16 | 179.8° | 180.0° |
| N3 | N4 | C15 | N6 | 179.4° | 180.0° |
| N3 | N4 | C15 | C16 | 0.2° | 0.0° |
| N4 | C15 | N6 | C16 | 179.6° | 180.0° |
| N4 | C15 | C16 | H14 | 179.5° | 90.0° |
| N4 | C15 | C16 | H15 | 59.5° | 150.0° |
| N4 | C15 | C16 | H16 | 60.4° | 30.0° |
| N6 | C15 | C16 | H14 | 0.0° | 90.0° |
| N6 | C15 | C16 | H15 | 120.0° | 30.1° |
| N6 | C15 | C16 | H16 | 120.0° | 150.0° |
| C15 | C16 | H14 | H15 | 120.0° | 120.0° |
| C15 | C16 | H14 | H16 | 120.0° | 120.0° |
| C15 | C16 | H15 | H16 | 120.0° | 120.0° |
| H1 | C4 | N1 | H12 | 0.6° | 0.4° |
| H2 | C14 | C13 | H11 | 0.8° | 0.4° |
| H3 | C5 | C6 | H4 | 0.1° | 0.0° |
| H4 | C6 | C7 | H5 | 0.0° | 0.0° |
| H5 | C7 | C8 | H6 | 0.1° | 0.6° |
| H7 | C9 | C10 | H9 | 61.3° | 59.9° |
| H7 | C9 | C10 | H10 | 59.8° | 180.0° |
| H8 | C9 | C10 | H9 | 178.5° | 180.0° |
| H8 | C9 | C10 | H10 | 60.5° | 60.0° |
| H9 | C10 | N2 | H13 | 142.2° | 120.0° |
| H10 | C10 | N2 | H13 | 21.1° | 120.0° |
| H14 | C16 | H15 | H16 | 120.0° | 120.0° |
