KAU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.39Å | 1.33Å | |
| N1 | C4 | sing | 1.47Å | 1.47Å | |
| N1 | C5 | sing | 1.48Å | 1.51Å | |
| C2 | N3 | doub | 1.32Å | 1.38Å | Aromatic |
| C2 | C6 | sing | 1.39Å | 1.43Å | Aromatic |
| N3 | C8 | sing | 1.32Å | 1.33Å | Aromatic |
| C4 | C9 | sing | 1.54Å | 1.56Å | |
| C5 | C7 | sing | 1.55Å | 1.56Å | |
| C6 | C11 | doub | 1.38Å | 1.42Å | Aromatic |
| C7 | C9 | sing | 1.55Å | 1.59Å | |
| C8 | C10 | doub | 1.38Å | 1.46Å | Aromatic |
| C9 | N12 | sing | 1.46Å | 1.46Å | |
| C10 | C11 | sing | 1.39Å | 1.35Å | Aromatic |
| C10 | CL13 | sing | 1.74Å | 1.70Å | |
| N12 | C21 | sing | 1.35Å | 1.37Å | |
| C14 | C15 | sing | 1.47Å | 1.44Å | Aromatic |
| C14 | N18 | doub | 1.32Å | 1.33Å | Aromatic |
| C14 | C21 | sing | 1.48Å | 1.48Å | |
| C15 | C16 | doub | 1.37Å | 1.41Å | Aromatic |
| C15 | C20 | sing | 1.48Å | 1.41Å | |
| C16 | N17 | sing | 1.35Å | 1.39Å | Aromatic |
| N17 | N18 | sing | 1.28Å | 1.38Å | Aromatic |
| N17 | C19 | sing | 1.47Å | 1.42Å | |
| C20 | C23 | doub | 1.40Å | 1.39Å | Aromatic |
| C20 | C27 | sing | 1.40Å | 1.38Å | Aromatic |
| C21 | O22 | doub | 1.22Å | 1.23Å | |
| C23 | C24 | sing | 1.38Å | 1.44Å | Aromatic |
| C24 | N25 | doub | 1.32Å | 1.36Å | Aromatic |
| N25 | C26 | sing | 1.32Å | 1.36Å | Aromatic |
| C26 | C27 | doub | 1.38Å | 1.41Å | Aromatic |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| N12 | H9 | sing | 0.97Å | 1.00Å | |
| C24 | H10 | sing | 1.08Å | 1.08Å | |
| C26 | H11 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| C23 | H18 | sing | 1.08Å | 1.08Å | |
| C27 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C4 | 123.3° | 111.0° |
| C2 | N1 | C5 | 121.3° | 111.0° |
| N1 | C2 | N3 | 115.6° | 119.7° |
| N1 | C2 | C6 | 115.8° | 119.7° |
| C4 | N1 | C5 | 114.1° | 108.6° |
| N1 | C4 | C9 | 105.2° | 107.2° |
| N1 | C4 | H1 | 110.6° | 109.9° |
| N1 | C4 | H2 | 110.5° | 109.9° |
| N1 | C5 | C7 | 102.8° | 104.8° |
| N1 | C5 | H3 | 111.1° | 110.3° |
| N1 | C5 | H4 | 111.1° | 110.3° |
| N3 | C2 | C6 | 128.5° | 120.6° |
| C2 | N3 | C8 | 116.0° | 121.7° |
| C2 | C6 | C11 | 112.2° | 119.1° |
| C2 | C6 | H5 | 123.9° | 120.4° |
| N3 | C8 | C10 | 120.4° | 120.9° |
| N3 | C8 | H8 | 119.8° | 119.6° |
| C4 | C9 | C7 | 106.5° | 103.0° |
| C4 | C9 | N12 | 114.6° | 110.7° |
| C9 | C4 | H1 | 110.5° | 109.9° |
| C9 | C4 | H2 | 110.5° | 109.9° |
| C4 | C9 | H12 | 107.7° | 110.7° |
| C5 | C7 | C9 | 106.8° | 101.7° |
| C7 | C5 | H3 | 111.1° | 110.4° |
| C7 | C5 | H4 | 111.1° | 110.4° |
| C5 | C7 | H6 | 110.1° | 110.9° |
| C5 | C7 | H7 | 110.1° | 111.0° |
| C6 | C11 | C10 | 121.7° | 118.5° |
| C11 | C6 | H5 | 123.9° | 120.4° |
| C6 | C11 | H13 | 119.1° | 120.7° |
| C7 | C9 | N12 | 111.6° | 110.7° |
| C9 | C7 | H6 | 110.1° | 111.0° |
| C9 | C7 | H7 | 110.1° | 111.0° |
| C7 | C9 | H12 | 107.3° | 110.7° |
| C8 | C10 | C11 | 121.1° | 119.3° |
| C8 | C10 | CL13 | 113.9° | 120.4° |
| C10 | C8 | H8 | 119.8° | 119.5° |
| C9 | N12 | C21 | 124.5° | 120.0° |
| C9 | N12 | H9 | 117.7° | 120.0° |
| N12 | C9 | H12 | 108.9° | 110.7° |
| C11 | C10 | CL13 | 125.0° | 120.3° |
| C10 | C11 | H13 | 119.1° | 120.8° |
| N12 | C21 | C14 | 115.8° | 120.0° |
| N12 | C21 | O22 | 122.4° | 120.0° |
| C21 | N12 | H9 | 117.8° | 120.0° |
| C15 | C14 | N18 | 110.1° | 106.0° |
| C15 | C14 | C21 | 128.0° | 127.0° |
| C14 | C15 | C16 | 108.2° | 104.5° |
| C14 | C15 | C20 | 127.0° | 127.7° |
| N18 | C14 | C21 | 121.9° | 127.0° |
| C14 | N18 | N17 | 104.7° | 110.7° |
| C14 | C21 | O22 | 121.4° | 120.0° |
| C16 | C15 | C20 | 124.8° | 127.8° |
| C15 | C16 | N17 | 102.1° | 107.3° |
| C15 | C16 | H14 | 128.9° | 126.4° |
| C15 | C20 | C23 | 118.2° | 120.9° |
| C15 | C20 | C27 | 122.9° | 120.9° |
| C16 | N17 | N18 | 114.7° | 111.6° |
| C16 | N17 | C19 | 122.5° | 124.2° |
| N17 | C16 | H14 | 129.0° | 126.3° |
| N18 | N17 | C19 | 122.1° | 124.2° |
| N17 | C19 | H15 | 109.5° | 109.5° |
| N17 | C19 | H16 | 109.5° | 109.5° |
| N17 | C19 | H17 | 109.5° | 109.4° |
| C23 | C20 | C27 | 118.8° | 118.2° |
| C20 | C23 | C24 | 120.0° | 119.0° |
| C20 | C23 | H18 | 120.0° | 120.5° |
| C20 | C27 | C26 | 115.7° | 119.1° |
| C20 | C27 | H19 | 122.1° | 120.5° |
| C23 | C24 | N25 | 123.5° | 120.9° |
| C23 | C24 | H10 | 118.3° | 119.6° |
| C24 | C23 | H18 | 120.0° | 120.5° |
| C24 | N25 | C26 | 112.0° | 122.0° |
| N25 | C24 | H10 | 118.2° | 119.5° |
| N25 | C26 | C27 | 129.9° | 120.9° |
| N25 | C26 | H11 | 115.1° | 119.5° |
| C27 | C26 | H11 | 115.1° | 119.6° |
| C26 | C27 | H19 | 122.1° | 120.4° |
| H1 | C4 | H2 | 109.5° | 110.0° |
| H3 | C5 | H4 | 109.5° | 110.4° |
| H6 | C7 | H7 | 109.5° | 110.9° |
| H15 | C19 | H16 | 109.5° | 109.5° |
| H15 | C19 | H17 | 109.5° | 109.5° |
| H16 | C19 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | C4 | C5 | 167.0° | 122.3° |
| N1 | C2 | N3 | C6 | 178.1° | 180.0° |
| N1 | C2 | N3 | C8 | 177.7° | 180.0° |
| C2 | N1 | C4 | C9 | 178.8° | 123.3° |
| C2 | N1 | C5 | C7 | 171.0° | 146.4° |
| N1 | C2 | C6 | C11 | 177.4° | 180.0° |
| C2 | N1 | C4 | H1 | 59.5° | 117.3° |
| C2 | N1 | C4 | H2 | 61.9° | 3.9° |
| C2 | N1 | C5 | H3 | 70.1° | 27.5° |
| C2 | N1 | C5 | H4 | 52.0° | 94.8° |
| N1 | C2 | C6 | H5 | 2.6° | 0.0° |
| C4 | N1 | C2 | N3 | 17.2° | 0.0° |
| C4 | N1 | C2 | C6 | 161.1° | 179.9° |
| N1 | C4 | C9 | H1 | 119.3° | 119.5° |
| N1 | C4 | C9 | H2 | 119.3° | 119.4° |
| C4 | N1 | C5 | C7 | 21.8° | 24.1° |
| N1 | C4 | C9 | C7 | 0.4° | 22.3° |
| N1 | C4 | C9 | N12 | 123.5° | 140.7° |
| N1 | C4 | H1 | H2 | 122.0° | 121.2° |
| C4 | N1 | C5 | H3 | 97.1° | 94.7° |
| C4 | N1 | C5 | H4 | 140.7° | 142.9° |
| N1 | C4 | C9 | H12 | 115.2° | 96.1° |
| C5 | N1 | C2 | N3 | 176.8° | 120.8° |
| C5 | N1 | C2 | C6 | 4.9° | 59.2° |
| C5 | N1 | C4 | C9 | 14.2° | 1.0° |
| N1 | C5 | C7 | H3 | 118.9° | 118.8° |
| N1 | C5 | C7 | H4 | 118.9° | 118.8° |
| N1 | C5 | C7 | C9 | 19.8° | 37.1° |
| C5 | N1 | C4 | H1 | 133.6° | 120.4° |
| C5 | N1 | C4 | H2 | 105.1° | 118.4° |
| N1 | C5 | H3 | H4 | 123.1° | 122.2° |
| N1 | C5 | C7 | H6 | 139.4° | 155.2° |
| N1 | C5 | C7 | H7 | 99.8° | 81.0° |
| N3 | C2 | C6 | C11 | 4.6° | 0.0° |
| C2 | N3 | C8 | C10 | 1.3° | 0.0° |
| N3 | C2 | C6 | H5 | 175.5° | 180.0° |
| C2 | N3 | C8 | H8 | 178.7° | 180.0° |
| C6 | C2 | N3 | C8 | 4.2° | 0.0° |
| C2 | C6 | C11 | H5 | 180.0° | 179.9° |
| C2 | C6 | C11 | C10 | 2.2° | 0.0° |
| C2 | C6 | C11 | H13 | 177.8° | 180.0° |
| N3 | C8 | C10 | H8 | 180.0° | 180.0° |
| N3 | C8 | C10 | C11 | 0.6° | 0.1° |
| N3 | C8 | C10 | CL13 | 177.8° | 180.0° |
| C4 | C9 | C7 | C5 | 12.4° | 35.7° |
| C4 | C9 | C7 | N12 | 125.7° | 118.4° |
| C4 | C9 | C7 | H12 | 115.1° | 118.4° |
| C4 | C9 | N12 | H12 | 120.6° | 123.2° |
| C4 | C9 | N12 | C21 | 78.3° | 155.0° |
| C9 | C4 | H1 | H2 | 122.0° | 121.1° |
| C4 | C9 | C7 | H6 | 132.0° | 153.7° |
| C4 | C9 | C7 | H7 | 107.1° | 82.4° |
| C4 | C9 | N12 | H9 | 101.7° | 25.0° |
| C5 | C7 | C9 | H6 | 119.6° | 118.1° |
| C5 | C7 | C9 | H7 | 119.6° | 118.1° |
| C5 | C7 | C9 | N12 | 138.1° | 154.1° |
| C7 | C5 | H3 | H4 | 123.1° | 122.4° |
| C5 | C7 | H6 | H7 | 121.2° | 123.8° |
| C5 | C7 | C9 | H12 | 102.6° | 82.7° |
| C6 | C11 | C10 | C8 | 0.1° | 0.1° |
| C6 | C11 | C10 | H13 | 180.0° | 180.0° |
| C6 | C11 | C10 | CL13 | 178.2° | 180.0° |
| C7 | C9 | N12 | H12 | 118.3° | 123.2° |
| C7 | C9 | N12 | C21 | 160.6° | 91.4° |
| C7 | C9 | C4 | H1 | 119.8° | 97.2° |
| C7 | C9 | C4 | H2 | 118.9° | 141.7° |
| C9 | C7 | C5 | H3 | 99.1° | 81.7° |
| C9 | C7 | C5 | H4 | 138.7° | 155.9° |
| C9 | C7 | H6 | H7 | 121.2° | 123.9° |
| C7 | C9 | N12 | H9 | 19.4° | 88.6° |
| C8 | C10 | C11 | CL13 | 178.3° | 180.0° |
| C8 | C10 | C11 | H13 | 179.9° | 179.9° |
| C9 | N12 | C21 | H9 | 180.0° | 180.0° |
| C9 | N12 | C21 | C14 | 151.5° | 180.0° |
| C9 | N12 | C21 | O22 | 35.1° | 0.0° |
| N12 | C9 | C4 | H1 | 4.1° | 21.2° |
| N12 | C9 | C4 | H2 | 117.2° | 99.9° |
| N12 | C9 | C7 | H6 | 102.3° | 87.9° |
| N12 | C9 | C7 | H7 | 18.6° | 36.0° |
| C10 | C11 | C6 | H5 | 177.9° | 179.9° |
| C11 | C10 | C8 | H8 | 179.4° | 180.0° |
| CL13 | C10 | C8 | H8 | 2.2° | 0.0° |
| CL13 | C10 | C11 | H13 | 1.8° | 0.0° |
| N12 | C21 | C14 | C15 | 177.8° | 180.0° |
| N12 | C21 | C14 | N18 | 1.4° | 0.1° |
| N12 | C21 | C14 | O22 | 173.5° | 180.0° |
| C21 | N12 | C9 | H12 | 42.4° | 31.8° |
| C15 | C14 | N18 | C21 | 179.3° | 179.9° |
| C14 | C15 | C16 | C20 | 177.8° | 179.8° |
| C14 | C15 | C16 | N17 | 2.1° | 0.2° |
| C15 | C14 | N18 | N17 | 1.2° | 0.3° |
| C14 | C15 | C20 | C23 | 16.4° | 130.3° |
| C14 | C15 | C20 | C27 | 165.2° | 50.0° |
| C15 | C14 | C21 | O22 | 4.3° | 0.0° |
| C14 | C15 | C16 | H14 | 177.9° | 179.8° |
| N18 | C14 | C15 | C16 | 0.6° | 0.0° |
| N18 | C14 | C15 | C20 | 178.4° | 179.7° |
| C14 | N18 | N17 | C16 | 2.7° | 0.5° |
| C14 | N18 | N17 | C19 | 168.1° | 180.0° |
| N18 | C14 | C21 | O22 | 174.9° | 179.9° |
| C21 | C14 | C15 | C16 | 179.9° | 179.9° |
| C21 | C14 | C15 | C20 | 2.3° | 0.2° |
| C21 | C14 | N18 | N17 | 178.2° | 179.8° |
| C14 | C21 | N12 | H9 | 28.5° | 0.1° |
| C15 | C16 | N17 | H14 | 180.0° | 180.0° |
| C15 | C16 | N17 | N18 | 3.0° | 0.4° |
| C15 | C16 | N17 | C19 | 167.7° | 180.0° |
| C16 | C15 | C20 | C23 | 166.2° | 50.0° |
| C16 | C15 | C20 | C27 | 12.2° | 129.7° |
| C20 | C15 | C16 | N17 | 179.9° | 180.0° |
| C15 | C20 | C23 | C27 | 178.5° | 179.7° |
| C15 | C20 | C23 | C24 | 179.6° | 180.0° |
| C15 | C20 | C27 | C26 | 179.2° | 180.0° |
| C20 | C15 | C16 | H14 | 0.1° | 0.0° |
| C15 | C20 | C23 | H18 | 0.3° | 0.1° |
| C15 | C20 | C27 | H19 | 0.8° | 0.0° |
| C16 | N17 | N18 | C19 | 170.8° | 179.6° |
| C16 | N17 | C19 | H15 | 170.1° | 90.0° |
| C16 | N17 | C19 | H16 | 50.0° | 150.0° |
| C16 | N17 | C19 | H17 | 69.9° | 30.0° |
| N18 | N17 | C16 | H14 | 177.0° | 179.6° |
| N18 | N17 | C19 | H15 | 0.0° | 90.5° |
| N18 | N17 | C19 | H16 | 120.0° | 29.5° |
| N18 | N17 | C19 | H17 | 120.0° | 149.5° |
| C19 | N17 | C16 | H14 | 12.2° | 0.0° |
| N17 | C19 | H15 | H16 | 120.0° | 120.0° |
| N17 | C19 | H15 | H17 | 120.0° | 120.0° |
| N17 | C19 | H16 | H17 | 120.0° | 119.9° |
| C20 | C23 | C24 | H18 | 180.0° | 179.9° |
| C20 | C23 | C24 | N25 | 2.2° | 0.0° |
| C23 | C20 | C27 | C26 | 0.8° | 0.3° |
| C20 | C23 | C24 | H10 | 177.8° | 179.6° |
| C23 | C20 | C27 | H19 | 179.2° | 179.7° |
| C27 | C20 | C23 | C24 | 1.2° | 0.3° |
| C20 | C27 | C26 | N25 | 1.6° | 0.0° |
| C20 | C27 | C26 | H19 | 180.0° | 180.0° |
| C20 | C27 | C26 | H11 | 178.4° | 180.0° |
| C27 | C20 | C23 | H18 | 178.8° | 179.8° |
| O22 | C21 | N12 | H9 | 144.9° | 180.0° |
| C23 | C24 | N25 | H10 | 180.0° | 179.6° |
| C23 | C24 | N25 | C26 | 2.6° | 0.3° |
| C24 | N25 | C26 | C27 | 2.4° | 0.3° |
| C24 | N25 | C26 | H11 | 177.6° | 179.7° |
| N25 | C24 | C23 | H18 | 177.8° | 179.9° |
| N25 | C26 | C27 | H11 | 180.0° | 180.0° |
| C26 | N25 | C24 | H10 | 177.4° | 179.9° |
| N25 | C26 | C27 | H19 | 178.4° | 180.0° |
| H1 | C4 | C9 | H12 | 125.4° | 144.4° |
| H2 | C4 | C9 | H12 | 4.1° | 23.3° |
| H3 | C5 | C7 | H6 | 20.4° | 36.4° |
| H3 | C5 | C7 | H7 | 141.3° | 160.2° |
| H4 | C5 | C7 | H6 | 101.7° | 86.0° |
| H4 | C5 | C7 | H7 | 19.1° | 37.7° |
| H5 | C6 | C11 | H13 | 2.1° | 0.1° |
| H6 | C7 | C9 | H12 | 16.9° | 35.3° |
| H7 | C7 | C9 | H12 | 137.8° | 159.2° |
| H9 | N12 | C9 | H12 | 137.6° | 148.2° |
| H10 | C24 | C23 | H18 | 2.2° | 0.3° |
| H11 | C26 | C27 | H19 | 1.6° | 0.0° |
| H15 | C19 | H16 | H17 | 120.0° | 120.0° |
