KQ3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N3 | C16 | doub | 1.32Å | 1.34Å | Aromatic |
| N3 | C17 | sing | 1.32Å | 1.34Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| C15 | C14 | doub | 1.39Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | N2 | sing | 1.40Å | 1.41Å | |
| O1 | C12 | doub | 1.22Å | 1.22Å | |
| N2 | C12 | sing | 1.35Å | 1.35Å | |
| CL | C | sing | 1.74Å | 1.74Å | |
| C12 | N | sing | 1.35Å | 1.40Å | |
| C5 | C | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| N | C4 | sing | 1.40Å | 1.42Å | |
| N | C6 | sing | 1.47Å | 1.47Å | |
| C4 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.53Å | 1.50Å | |
| C7 | N1 | sing | 1.47Å | 1.47Å | |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | N1 | sing | 1.47Å | 1.48Å | |
| C11 | C10 | sing | 1.53Å | 1.51Å | |
| N1 | C8 | sing | 1.47Å | 1.47Å | |
| C8 | C9 | sing | 1.53Å | 1.51Å | |
| C10 | O | sing | 1.43Å | 1.44Å | |
| O | C9 | sing | 1.43Å | 1.43Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.08Å | 1.08Å | |
| C17 | H12 | sing | 1.08Å | 1.08Å | |
| N2 | H13 | sing | 0.97Å | 1.00Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C1 | H16 | sing | 1.08Å | 1.08Å | |
| C2 | H17 | sing | 1.08Å | 1.08Å | |
| C16 | H18 | sing | 1.08Å | 1.08Å | |
| C9 | H19 | sing | 1.09Å | 1.10Å | |
| C9 | H20 | sing | 1.09Å | 1.10Å | |
| C14 | H21 | sing | 1.08Å | 1.08Å | |
| C3 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | N3 | C17 | 117.3° | 121.8° |
| N3 | C16 | C15 | 123.5° | 120.9° |
| N3 | C16 | H18 | 118.2° | 119.5° |
| N3 | C17 | C13 | 123.5° | 120.7° |
| N3 | C17 | H12 | 118.2° | 119.6° |
| C16 | C15 | C14 | 118.4° | 119.3° |
| C16 | C15 | H11 | 120.8° | 120.4° |
| C15 | C16 | H18 | 118.2° | 119.5° |
| C17 | C13 | C14 | 117.9° | 119.0° |
| C17 | C13 | N2 | 120.3° | 120.5° |
| C13 | C17 | H12 | 118.3° | 119.7° |
| C15 | C14 | C13 | 119.4° | 118.3° |
| C14 | C15 | H11 | 120.8° | 120.4° |
| C15 | C14 | H21 | 120.3° | 120.9° |
| C14 | C13 | N2 | 121.6° | 120.5° |
| C13 | C14 | H21 | 120.3° | 120.8° |
| C13 | N2 | C12 | 121.9° | 120.0° |
| C13 | N2 | H13 | 119.1° | 120.0° |
| O1 | C12 | N2 | 124.0° | 120.0° |
| O1 | C12 | N | 119.6° | 120.0° |
| N2 | C12 | N | 116.4° | 120.0° |
| C12 | N2 | H13 | 119.0° | 120.0° |
| CL | C | C5 | 118.7° | 120.0° |
| CL | C | C1 | 119.4° | 120.0° |
| C12 | N | C4 | 120.9° | 120.0° |
| C12 | N | C6 | 120.7° | 120.0° |
| C | C5 | C4 | 118.9° | 119.9° |
| C5 | C | C1 | 121.9° | 120.1° |
| C | C5 | H2 | 120.5° | 120.1° |
| C5 | C4 | N | 119.0° | 120.1° |
| C5 | C4 | C3 | 120.2° | 119.8° |
| C4 | C5 | H2 | 120.6° | 120.0° |
| C | C1 | C2 | 118.8° | 120.1° |
| C | C1 | H16 | 120.6° | 119.9° |
| C4 | N | C6 | 118.2° | 120.0° |
| N | C4 | C3 | 120.2° | 120.1° |
| N | C6 | C7 | 112.2° | 109.5° |
| N | C6 | H3 | 108.8° | 109.5° |
| N | C6 | H4 | 108.8° | 109.5° |
| C4 | C3 | C2 | 119.6° | 120.0° |
| C4 | C3 | H22 | 120.2° | 120.0° |
| C1 | C2 | C3 | 120.6° | 120.1° |
| C2 | C1 | H16 | 120.6° | 120.0° |
| C1 | C2 | H17 | 119.7° | 120.0° |
| C6 | C7 | N1 | 112.0° | 109.5° |
| C7 | C6 | H3 | 108.8° | 109.5° |
| C7 | C6 | H4 | 108.8° | 109.4° |
| C6 | C7 | H5 | 108.9° | 109.5° |
| C6 | C7 | H6 | 108.9° | 109.5° |
| C7 | N1 | C11 | 111.4° | 111.0° |
| C7 | N1 | C8 | 110.8° | 111.0° |
| N1 | C7 | H5 | 108.9° | 109.5° |
| N1 | C7 | H6 | 108.8° | 109.5° |
| C3 | C2 | H17 | 119.7° | 119.9° |
| C2 | C3 | H22 | 120.2° | 120.1° |
| N1 | C11 | C10 | 110.1° | 109.3° |
| C11 | N1 | C8 | 110.4° | 110.7° |
| N1 | C11 | H14 | 109.3° | 109.5° |
| N1 | C11 | H15 | 109.3° | 109.5° |
| C11 | C10 | O | 111.5° | 109.3° |
| C11 | C10 | H9 | 109.0° | 109.5° |
| C11 | C10 | H10 | 109.0° | 109.5° |
| C10 | C11 | H14 | 109.3° | 109.5° |
| C10 | C11 | H15 | 109.3° | 109.5° |
| N1 | C8 | C9 | 110.1° | 109.3° |
| N1 | C8 | H7 | 109.3° | 109.5° |
| N1 | C8 | H8 | 109.3° | 109.5° |
| C8 | C9 | O | 111.6° | 109.2° |
| C9 | C8 | H7 | 109.4° | 109.5° |
| C9 | C8 | H8 | 109.3° | 109.5° |
| C8 | C9 | H19 | 109.0° | 109.5° |
| C8 | C9 | H20 | 108.9° | 109.4° |
| C10 | O | C9 | 110.7° | 113.7° |
| O | C10 | H9 | 109.0° | 109.5° |
| O | C10 | H10 | 108.9° | 109.5° |
| O | C9 | H19 | 109.0° | 109.5° |
| O | C9 | H20 | 108.9° | 109.6° |
| H3 | C6 | H4 | 109.5° | 109.5° |
| H5 | C7 | H6 | 109.4° | 109.4° |
| H7 | C8 | H8 | 109.4° | 109.5° |
| H9 | C10 | H10 | 109.5° | 109.5° |
| H14 | C11 | H15 | 109.5° | 109.6° |
| H19 | C9 | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | C16 | C15 | H18 | 180.0° | 180.0° |
| C16 | N3 | C17 | C13 | 0.6° | 0.0° |
| N3 | C16 | C15 | C14 | 0.8° | 0.0° |
| N3 | C16 | C15 | H11 | 179.1° | 180.0° |
| C16 | N3 | C17 | H12 | 179.3° | 180.0° |
| C17 | N3 | C16 | C15 | 0.9° | 0.0° |
| N3 | C17 | C13 | H12 | 180.0° | 180.0° |
| N3 | C17 | C13 | C14 | 0.3° | 0.1° |
| N3 | C17 | C13 | N2 | 174.9° | 180.0° |
| C17 | N3 | C16 | H18 | 179.1° | 180.0° |
| C16 | C15 | C14 | H11 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 0.4° | 0.0° |
| C16 | C15 | C14 | H21 | 179.6° | 180.0° |
| C17 | C13 | C14 | C15 | 0.1° | 0.0° |
| C17 | C13 | C14 | N2 | 175.1° | 179.9° |
| C17 | C13 | N2 | C12 | 68.2° | 29.3° |
| C17 | C13 | N2 | H13 | 111.8° | 150.7° |
| C17 | C13 | C14 | H21 | 179.9° | 180.0° |
| C15 | C14 | C13 | H21 | 180.0° | 180.0° |
| C15 | C14 | C13 | N2 | 175.0° | 180.0° |
| C14 | C15 | C16 | H18 | 179.2° | 180.0° |
| C14 | C13 | N2 | C12 | 106.8° | 150.7° |
| C13 | C14 | C15 | H11 | 179.6° | 180.0° |
| C14 | C13 | C17 | H12 | 179.7° | 180.0° |
| C14 | C13 | N2 | H13 | 73.2° | 29.4° |
| C13 | N2 | C12 | O1 | 2.9° | 8.3° |
| C13 | N2 | C12 | H13 | 180.0° | 180.0° |
| C13 | N2 | C12 | N | 176.6° | 171.7° |
| N2 | C13 | C17 | H12 | 5.1° | 0.0° |
| N2 | C13 | C14 | H21 | 5.0° | 0.1° |
| O1 | C12 | N2 | N | 179.5° | 180.0° |
| O1 | C12 | N | C4 | 16.6° | 8.6° |
| O1 | C12 | N | C6 | 157.8° | 171.3° |
| O1 | C12 | N2 | H13 | 177.1° | 171.7° |
| N2 | C12 | N | C4 | 163.8° | 171.4° |
| N2 | C12 | N | C6 | 21.7° | 8.7° |
| CL | C | C5 | C1 | 177.9° | 180.0° |
| CL | C | C5 | C4 | 177.1° | 180.0° |
| CL | C | C1 | C2 | 176.9° | 180.0° |
| CL | C | C5 | H2 | 2.9° | 0.0° |
| CL | C | C1 | H16 | 3.1° | 0.1° |
| C12 | N | C4 | C5 | 76.0° | 64.4° |
| C12 | N | C4 | C6 | 174.6° | 180.0° |
| C12 | N | C4 | C3 | 94.9° | 115.3° |
| C12 | N | C6 | C7 | 128.7° | 90.0° |
| C12 | N | C6 | H3 | 110.8° | 150.0° |
| C12 | N | C6 | H4 | 8.3° | 30.0° |
| N | C12 | N2 | H13 | 3.4° | 8.3° |
| C | C5 | C4 | H2 | 180.0° | 180.0° |
| C | C5 | C4 | N | 170.5° | 179.7° |
| C | C5 | C4 | C3 | 0.4° | 0.0° |
| C5 | C | C1 | C2 | 1.0° | 0.1° |
| C5 | C | C1 | H16 | 179.0° | 180.0° |
| C4 | C5 | C | C1 | 0.8° | 0.0° |
| C5 | C4 | N | C3 | 170.9° | 179.7° |
| C5 | C4 | N | C6 | 109.4° | 115.6° |
| C5 | C4 | C3 | C2 | 1.5° | 0.0° |
| C5 | C4 | C3 | H22 | 178.5° | 180.0° |
| C | C1 | C2 | H16 | 180.0° | 179.9° |
| C | C1 | C2 | C3 | 0.0° | 0.1° |
| C1 | C | C5 | H2 | 179.2° | 179.9° |
| C | C1 | C2 | H17 | 180.0° | 180.0° |
| C4 | N | C6 | C7 | 56.7° | 90.0° |
| N | C4 | C3 | C2 | 169.3° | 179.7° |
| N | C4 | C5 | H2 | 9.5° | 0.3° |
| C4 | N | C6 | H3 | 63.8° | 30.0° |
| C4 | N | C6 | H4 | 177.1° | 150.0° |
| N | C4 | C3 | H22 | 10.7° | 0.3° |
| C6 | N | C4 | C3 | 79.7° | 64.7° |
| N | C6 | C7 | H3 | 120.4° | 120.0° |
| N | C6 | C7 | H4 | 120.4° | 120.0° |
| N | C6 | C7 | N1 | 155.2° | 180.0° |
| N | C6 | H3 | H4 | 118.8° | 120.0° |
| N | C6 | C7 | H5 | 84.4° | 60.0° |
| N | C6 | C7 | H6 | 34.9° | 60.0° |
| C4 | C3 | C2 | C1 | 1.3° | 0.0° |
| C4 | C3 | C2 | H22 | 180.0° | 180.0° |
| C3 | C4 | C5 | H2 | 179.6° | 180.0° |
| C4 | C3 | C2 | H17 | 178.7° | 180.0° |
| C1 | C2 | C3 | H17 | 180.0° | 179.9° |
| C1 | C2 | C3 | H22 | 178.7° | 179.9° |
| C6 | C7 | N1 | H5 | 120.4° | 120.0° |
| C6 | C7 | N1 | H6 | 120.4° | 120.0° |
| C6 | C7 | N1 | C11 | 72.8° | 66.4° |
| C6 | C7 | N1 | C8 | 163.7° | 170.0° |
| C7 | C6 | H3 | H4 | 118.8° | 120.0° |
| C6 | C7 | H5 | H6 | 118.9° | 120.0° |
| C7 | N1 | C11 | C8 | 123.6° | 123.8° |
| C7 | N1 | C11 | C10 | 178.9° | 177.6° |
| C7 | N1 | C8 | C9 | 179.5° | 177.6° |
| N1 | C7 | C6 | H3 | 34.8° | 60.0° |
| N1 | C7 | C6 | H4 | 84.4° | 60.0° |
| N1 | C7 | H5 | H6 | 118.8° | 120.0° |
| C7 | N1 | C8 | H7 | 59.4° | 62.5° |
| C7 | N1 | C8 | H8 | 60.3° | 57.7° |
| C7 | N1 | C11 | H14 | 61.0° | 57.7° |
| C7 | N1 | C11 | H15 | 58.8° | 62.4° |
| C3 | C2 | C1 | H16 | 180.0° | 180.0° |
| N1 | C11 | C10 | H14 | 120.1° | 119.9° |
| N1 | C11 | C10 | H15 | 120.1° | 120.0° |
| C11 | N1 | C8 | C9 | 55.6° | 58.6° |
| N1 | C11 | C10 | O | 56.4° | 56.9° |
| C11 | N1 | C7 | H5 | 47.6° | 173.6° |
| C11 | N1 | C7 | H6 | 166.8° | 53.6° |
| C11 | N1 | C8 | H7 | 64.6° | 61.3° |
| C11 | N1 | C8 | H8 | 175.7° | 178.6° |
| N1 | C11 | C10 | H9 | 63.8° | 63.1° |
| N1 | C11 | C10 | H10 | 176.7° | 176.9° |
| N1 | C11 | H14 | H15 | 119.7° | 120.1° |
| C10 | C11 | N1 | C8 | 55.2° | 58.6° |
| C11 | C10 | O | H9 | 120.3° | 120.0° |
| C11 | C10 | O | H10 | 120.3° | 120.0° |
| C11 | C10 | O | C9 | 57.8° | 58.7° |
| C11 | C10 | H9 | H10 | 119.1° | 120.1° |
| C10 | C11 | H14 | H15 | 119.7° | 120.1° |
| N1 | C8 | C9 | H7 | 120.1° | 119.9° |
| N1 | C8 | C9 | H8 | 120.1° | 120.0° |
| N1 | C8 | C9 | O | 57.3° | 56.8° |
| C8 | N1 | C7 | H5 | 75.9° | 50.0° |
| C8 | N1 | C7 | H6 | 43.4° | 70.0° |
| N1 | C8 | H7 | H8 | 119.7° | 120.1° |
| C8 | N1 | C11 | H14 | 175.3° | 178.5° |
| C8 | N1 | C11 | H15 | 64.9° | 61.3° |
| N1 | C8 | C9 | H19 | 177.6° | 176.8° |
| N1 | C8 | C9 | H20 | 63.0° | 63.1° |
| C8 | C9 | O | C10 | 58.3° | 58.6° |
| C8 | C9 | O | H19 | 120.3° | 120.0° |
| C8 | C9 | O | H20 | 120.3° | 119.9° |
| C9 | C8 | H7 | H8 | 119.8° | 120.1° |
| C8 | C9 | H19 | H20 | 119.0° | 120.0° |
| O | C10 | H9 | H10 | 119.1° | 120.1° |
| O | C10 | C11 | H14 | 176.6° | 176.8° |
| O | C10 | C11 | H15 | 63.7° | 63.1° |
| C10 | O | C9 | H19 | 178.6° | 178.6° |
| C10 | O | C9 | H20 | 62.0° | 61.2° |
| O | C9 | C8 | H7 | 62.8° | 63.1° |
| O | C9 | C8 | H8 | 177.3° | 176.8° |
| C9 | O | C10 | H9 | 62.5° | 61.3° |
| C9 | O | C10 | H10 | 178.1° | 178.7° |
| O | C9 | H19 | H20 | 119.0° | 120.2° |
| H3 | C6 | C7 | H5 | 155.2° | 180.0° |
| H3 | C6 | C7 | H6 | 85.5° | 60.0° |
| H4 | C6 | C7 | H5 | 36.0° | 60.0° |
| H4 | C6 | C7 | H6 | 155.3° | 180.0° |
| H7 | C8 | C9 | H19 | 57.5° | 56.8° |
| H7 | C8 | C9 | H20 | 176.9° | 176.9° |
| H8 | C8 | C9 | H19 | 62.3° | 63.2° |
| H8 | C8 | C9 | H20 | 57.0° | 56.9° |
| H9 | C10 | C11 | H14 | 56.3° | 56.8° |
| H9 | C10 | C11 | H15 | 176.0° | 177.0° |
| H10 | C10 | C11 | H14 | 63.2° | 63.2° |
| H10 | C10 | C11 | H15 | 56.6° | 56.9° |
| H11 | C15 | C16 | H18 | 0.9° | 0.0° |
| H11 | C15 | C14 | H21 | 0.4° | 0.0° |
| H16 | C1 | C2 | H17 | 0.0° | 0.1° |
| H17 | C2 | C3 | H22 | 1.3° | 0.0° |
