5KK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C6 | sing | 1.52Å | 1.54Å | |
| C8 | N6 | sing | 1.50Å | 1.47Å | |
| C6 | N3 | sing | 1.50Å | 1.47Å | |
| N3 | C3 | sing | 1.49Å | 1.48Å | |
| N6 | C10 | sing | 1.49Å | 1.48Å | |
| C10 | N8 | sing | 1.48Å | 1.50Å | |
| C3 | N7 | sing | 1.50Å | 1.50Å | |
| N1 | C1 | sing | 1.49Å | 1.47Å | |
| N1 | C4 | sing | 1.50Å | 1.47Å | |
| C1 | N7 | sing | 1.51Å | 1.48Å | |
| N7 | C2 | sing | 1.51Å | 1.48Å | |
| N8 | C11 | sing | 1.48Å | 1.49Å | |
| N8 | C12 | sing | 1.49Å | 1.49Å | |
| C4 | C7 | sing | 1.53Å | 1.54Å | |
| C7 | N4 | sing | 1.48Å | 1.48Å | |
| C11 | N4 | sing | 1.47Å | 1.47Å | |
| N5 | C12 | sing | 1.49Å | 1.47Å | |
| N5 | C9 | sing | 1.49Å | 1.48Å | |
| C2 | N2 | sing | 1.49Å | 1.47Å | |
| N2 | C5 | sing | 1.49Å | 1.47Å | |
| C5 | C9 | sing | 1.53Å | 1.54Å | |
| C1 | H1 | sing | 1.08Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| N1 | H3 | sing | 1.07Å | 1.00Å | |
| C4 | H5 | sing | 1.08Å | 1.10Å | |
| C4 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| N4 | H9 | sing | 1.04Å | 1.00Å | |
| C11 | H11 | sing | 1.10Å | 1.10Å | |
| C11 | H12 | sing | 1.08Å | 1.10Å | |
| C10 | H14 | sing | 1.08Å | 1.10Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| N6 | H16 | sing | 1.06Å | 1.00Å | |
| C8 | H18 | sing | 1.09Å | 1.10Å | |
| C8 | H19 | sing | 1.09Å | 1.10Å | |
| C6 | H20 | sing | 1.09Å | 1.10Å | |
| C6 | H21 | sing | 1.09Å | 1.10Å | |
| N3 | H22 | sing | 1.07Å | 1.00Å | |
| C3 | H24 | sing | 1.08Å | 1.10Å | |
| C3 | H25 | sing | 1.09Å | 1.10Å | |
| C2 | H27 | sing | 1.09Å | 1.10Å | |
| C2 | H28 | sing | 1.08Å | 1.10Å | |
| N2 | H29 | sing | 1.07Å | 1.00Å | |
| C5 | H31 | sing | 1.08Å | 1.10Å | |
| C5 | H32 | sing | 1.09Å | 1.10Å | |
| C9 | H33 | sing | 1.09Å | 1.10Å | |
| C9 | H34 | sing | 1.09Å | 1.10Å | |
| N5 | H35 | sing | 1.07Å | 1.00Å | |
| C12 | H37 | sing | 1.08Å | 1.10Å | |
| C12 | H38 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C8 | N6 | 114.1° | 109.3° |
| C8 | C6 | N3 | 114.1° | 108.9° |
| C6 | C8 | H18 | 108.3° | 110.3° |
| C6 | C8 | H19 | 108.3° | 111.0° |
| C8 | C6 | H20 | 108.3° | 110.5° |
| C8 | C6 | H21 | 108.3° | 110.3° |
| C8 | N6 | C10 | 111.3° | 106.6° |
| C8 | N6 | H16 | 109.0° | 101.2° |
| N6 | C8 | H18 | 108.3° | 108.1° |
| N6 | C8 | H19 | 108.3° | 108.1° |
| C6 | N3 | C3 | 111.0° | 107.0° |
| N3 | C6 | H20 | 108.3° | 108.2° |
| N3 | C6 | H21 | 108.3° | 108.4° |
| C6 | N3 | H22 | 109.1° | 101.3° |
| N3 | C3 | N7 | 118.5° | 108.8° |
| C3 | N3 | H22 | 109.1° | 101.9° |
| N3 | C3 | H24 | 107.2° | 109.7° |
| N3 | C3 | H25 | 107.2° | 108.1° |
| N6 | C10 | N8 | 115.1° | 110.9° |
| N6 | C10 | H14 | 108.1° | 108.2° |
| N6 | C10 | H15 | 108.1° | 107.5° |
| C10 | N6 | H16 | 109.0° | 101.5° |
| C10 | N8 | C11 | 116.2° | 110.0° |
| C10 | N8 | C12 | 115.9° | 108.9° |
| N8 | C10 | H14 | 108.1° | 112.6° |
| N8 | C10 | H15 | 108.0° | 108.3° |
| C3 | N7 | C1 | 119.5° | 104.5° |
| C3 | N7 | C2 | 110.2° | 104.8° |
| N7 | C3 | H24 | 107.2° | 110.8° |
| N7 | C3 | H25 | 107.2° | 108.7° |
| C1 | N1 | C4 | 114.7° | 107.0° |
| N1 | C1 | N7 | 113.0° | 107.3° |
| N1 | C1 | H1 | 108.6° | 109.7° |
| N1 | C1 | H2 | 108.6° | 108.1° |
| C1 | N1 | H3 | 108.1° | 102.2° |
| N1 | C4 | C7 | 110.3° | 107.3° |
| C4 | N1 | H3 | 108.1° | 100.1° |
| N1 | C4 | H5 | 109.2° | 108.5° |
| N1 | C4 | H6 | 109.3° | 108.2° |
| C1 | N7 | C2 | 113.3° | 103.6° |
| N7 | C1 | H1 | 108.6° | 110.7° |
| N7 | C1 | H2 | 108.6° | 109.3° |
| N7 | C2 | N2 | 112.9° | 108.4° |
| N7 | C2 | H27 | 108.6° | 109.1° |
| N7 | C2 | H28 | 108.6° | 110.1° |
| C11 | N8 | C12 | 115.9° | 108.3° |
| N8 | C11 | N4 | 114.9° | 110.4° |
| N8 | C11 | H11 | 108.1° | 107.6° |
| N8 | C11 | H12 | 108.1° | 110.8° |
| N8 | C12 | N5 | 112.8° | 110.0° |
| N8 | C12 | H37 | 108.6° | 110.7° |
| N8 | C12 | H38 | 108.6° | 108.0° |
| C4 | C7 | N4 | 112.0° | 108.9° |
| C7 | C4 | H5 | 109.3° | 110.4° |
| C7 | C4 | H6 | 109.3° | 110.4° |
| C4 | C7 | H7 | 108.8° | 110.5° |
| C4 | C7 | H8 | 108.8° | 110.1° |
| C7 | N4 | C11 | 111.3° | 108.1° |
| N4 | C7 | H7 | 108.9° | 108.8° |
| N4 | C7 | H8 | 108.8° | 108.2° |
| C7 | N4 | H9 | 109.0° | 106.4° |
| C11 | N4 | H9 | 109.0° | 106.0° |
| N4 | C11 | H11 | 108.1° | 108.1° |
| N4 | C11 | H12 | 108.1° | 110.4° |
| C12 | N5 | C9 | 112.3° | 107.6° |
| C12 | N5 | H35 | 108.8° | 102.0° |
| N5 | C12 | H37 | 108.6° | 110.2° |
| N5 | C12 | H38 | 108.7° | 107.7° |
| N5 | C9 | C5 | 108.0° | 108.5° |
| N5 | C9 | H33 | 109.8° | 108.4° |
| N5 | C9 | H34 | 109.8° | 109.0° |
| C9 | N5 | H35 | 108.8° | 101.5° |
| C2 | N2 | C5 | 115.0° | 106.4° |
| N2 | C2 | H27 | 108.6° | 109.0° |
| N2 | C2 | H28 | 108.6° | 109.5° |
| C2 | N2 | H29 | 108.1° | 102.4° |
| N2 | C5 | C9 | 108.0° | 108.7° |
| C5 | N2 | H29 | 108.1° | 100.8° |
| N2 | C5 | H31 | 109.8° | 108.4° |
| N2 | C5 | H32 | 109.8° | 108.2° |
| C9 | C5 | H31 | 109.9° | 110.8° |
| C9 | C5 | H32 | 109.8° | 110.2° |
| C5 | C9 | H33 | 109.8° | 110.0° |
| C5 | C9 | H34 | 109.9° | 110.1° |
| H1 | C1 | H2 | 109.5° | 111.5° |
| H5 | C4 | H6 | 109.5° | 111.8° |
| H7 | C7 | H8 | 109.5° | 110.3° |
| H11 | C11 | H12 | 109.4° | 109.5° |
| H14 | C10 | H15 | 109.4° | 109.2° |
| H18 | C8 | H19 | 109.5° | 109.9° |
| H20 | C6 | H21 | 109.5° | 110.5° |
| H24 | C3 | H25 | 109.5° | 110.5° |
| H27 | C2 | H28 | 109.5° | 110.7° |
| H31 | C5 | H32 | 109.5° | 110.5° |
| H33 | C9 | H34 | 109.5° | 110.8° |
| H37 | C12 | H38 | 109.5° | 110.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C8 | N6 | H18 | 120.7° | 120.1° |
| C6 | C8 | N6 | H19 | 120.6° | 121.0° |
| C8 | C6 | N3 | H20 | 120.7° | 120.2° |
| C8 | C6 | N3 | H21 | 120.7° | 120.0° |
| C8 | C6 | N3 | C3 | 151.9° | 168.9° |
| C6 | C8 | N6 | C10 | 107.9° | 72.0° |
| C6 | C8 | N6 | H16 | 12.4° | 33.7° |
| C6 | C8 | H18 | H19 | 117.9° | 122.7° |
| C8 | C6 | H20 | H21 | 117.9° | 122.4° |
| C8 | C6 | N3 | H22 | 87.8° | 62.5° |
| N6 | C8 | C6 | N3 | 68.7° | 52.9° |
| C8 | N6 | C10 | H16 | 120.3° | 105.5° |
| C8 | N6 | C10 | N8 | 140.2° | 174.3° |
| C8 | N6 | C10 | H14 | 98.9° | 50.3° |
| C8 | N6 | C10 | H15 | 19.4° | 67.4° |
| N6 | C8 | H18 | H19 | 117.9° | 117.8° |
| N6 | C8 | C6 | H20 | 52.0° | 65.8° |
| N6 | C8 | C6 | H21 | 170.6° | 171.7° |
| C6 | N3 | C3 | H22 | 120.2° | 105.9° |
| C6 | N3 | C3 | N7 | 139.0° | 159.3° |
| N3 | C6 | C8 | H18 | 52.0° | 171.6° |
| N3 | C6 | C8 | H19 | 170.6° | 66.3° |
| N3 | C6 | H20 | H21 | 117.8° | 118.5° |
| C6 | N3 | C3 | H24 | 17.7° | 37.8° |
| C6 | N3 | C3 | H25 | 99.7° | 82.8° |
| N3 | C3 | N7 | H24 | 121.3° | 120.8° |
| N3 | C3 | N7 | H25 | 121.3° | 117.5° |
| N3 | C3 | N7 | C1 | 0.1° | 23.0° |
| N3 | C3 | N7 | C2 | 133.9° | 85.7° |
| C3 | N3 | C6 | H20 | 31.2° | 71.0° |
| C3 | N3 | C6 | H21 | 87.4° | 48.9° |
| N3 | C3 | H24 | H25 | 115.9° | 119.1° |
| N6 | C10 | N8 | H14 | 120.8° | 121.4° |
| N6 | C10 | N8 | H15 | 120.8° | 117.7° |
| N6 | C10 | N8 | C11 | 44.8° | 10.7° |
| N6 | C10 | N8 | C12 | 96.4° | 129.2° |
| N6 | C10 | H14 | H15 | 117.5° | 116.7° |
| C10 | N6 | C8 | H18 | 131.5° | 48.1° |
| C10 | N6 | C8 | H19 | 12.8° | 167.0° |
| C10 | N8 | C11 | C12 | 141.2° | 118.9° |
| C10 | N8 | C11 | N4 | 91.7° | 98.5° |
| C10 | N8 | C12 | N5 | 54.5° | 9.9° |
| C10 | N8 | C11 | H11 | 29.1° | 143.7° |
| C10 | N8 | C11 | H12 | 147.5° | 24.0° |
| N8 | C10 | H14 | H15 | 117.4° | 120.4° |
| N8 | C10 | N6 | H16 | 20.0° | 68.8° |
| C10 | N8 | C12 | H37 | 174.9° | 132.0° |
| C10 | N8 | C12 | H38 | 66.0° | 107.5° |
| C3 | N7 | C1 | N1 | 52.3° | 78.2° |
| C3 | N7 | C1 | C2 | 132.4° | 109.5° |
| C3 | N7 | C2 | N2 | 65.3° | 17.3° |
| C3 | N7 | C1 | H1 | 68.2° | 41.5° |
| C3 | N7 | C1 | H2 | 172.8° | 164.7° |
| N7 | C3 | N3 | H22 | 100.8° | 94.8° |
| N7 | C3 | H24 | H25 | 115.9° | 120.6° |
| C3 | N7 | C2 | H27 | 55.2° | 101.3° |
| C3 | N7 | C2 | H28 | 174.2° | 137.1° |
| C1 | N1 | C4 | H3 | 120.8° | 106.2° |
| N1 | C1 | N7 | H1 | 120.5° | 119.7° |
| N1 | C1 | N7 | H2 | 120.5° | 117.1° |
| N1 | C1 | N7 | C2 | 80.1° | 31.3° |
| C1 | N1 | C4 | C7 | 170.5° | 149.9° |
| N1 | C1 | H1 | H2 | 118.4° | 119.7° |
| C1 | N1 | C4 | H5 | 50.4° | 90.8° |
| C1 | N1 | C4 | H6 | 69.4° | 30.7° |
| C4 | N1 | C1 | N7 | 131.6° | 148.3° |
| N1 | C4 | C7 | H5 | 120.1° | 118.1° |
| N1 | C4 | C7 | H6 | 120.1° | 117.7° |
| N1 | C4 | C7 | N4 | 59.9° | 38.9° |
| C4 | N1 | C1 | H1 | 107.8° | 91.3° |
| C4 | N1 | C1 | H2 | 11.1° | 30.4° |
| N1 | C4 | H5 | H6 | 119.6° | 119.3° |
| N1 | C4 | C7 | H7 | 179.7° | 158.3° |
| N1 | C4 | C7 | H8 | 60.5° | 79.6° |
| C1 | N7 | C2 | N2 | 71.4° | 92.0° |
| N7 | C1 | H1 | H2 | 118.4° | 122.0° |
| N7 | C1 | N1 | H3 | 107.6° | 107.0° |
| C1 | N7 | C3 | H24 | 121.2° | 143.7° |
| C1 | N7 | C3 | H25 | 121.4° | 94.6° |
| C1 | N7 | C2 | H27 | 168.0° | 149.4° |
| C1 | N7 | C2 | H28 | 49.1° | 27.8° |
| N7 | C2 | N2 | H27 | 120.5° | 118.6° |
| N7 | C2 | N2 | H28 | 120.5° | 120.2° |
| N7 | C2 | N2 | C5 | 108.8° | 166.2° |
| C2 | N7 | C1 | H1 | 159.3° | 151.0° |
| C2 | N7 | C1 | H2 | 40.4° | 85.8° |
| C2 | N7 | C3 | H24 | 12.6° | 35.1° |
| C2 | N7 | C3 | H25 | 104.8° | 156.8° |
| N7 | C2 | H27 | H28 | 118.4° | 121.3° |
| N7 | C2 | N2 | H29 | 130.4° | 88.6° |
| N8 | C11 | N4 | C7 | 136.2° | 161.9° |
| N8 | C11 | N4 | H11 | 120.8° | 117.5° |
| N8 | C11 | N4 | H12 | 120.8° | 122.8° |
| C11 | N8 | C12 | N5 | 86.9° | 109.7° |
| N8 | C11 | N4 | H9 | 16.0° | 48.1° |
| N8 | C11 | H11 | H12 | 117.5° | 120.5° |
| C11 | N8 | C10 | H14 | 76.1° | 110.7° |
| C11 | N8 | C10 | H15 | 165.6° | 128.4° |
| C11 | N8 | C12 | H37 | 33.6° | 12.3° |
| C11 | N8 | C12 | H38 | 152.6° | 132.9° |
| C12 | N8 | C11 | N4 | 49.5° | 20.4° |
| N8 | C12 | N5 | H37 | 120.5° | 122.4° |
| N8 | C12 | N5 | H38 | 120.5° | 117.5° |
| N8 | C12 | N5 | C9 | 139.0° | 153.5° |
| C12 | N8 | C11 | H11 | 170.3° | 97.4° |
| C12 | N8 | C11 | H12 | 71.3° | 143.0° |
| C12 | N8 | C10 | H14 | 142.7° | 7.8° |
| C12 | N8 | C10 | H15 | 24.4° | 113.1° |
| N8 | C12 | N5 | H35 | 100.6° | 100.2° |
| N8 | C12 | H37 | H38 | 118.5° | 119.4° |
| C4 | C7 | N4 | H7 | 120.4° | 120.5° |
| C4 | C7 | N4 | H8 | 120.4° | 119.7° |
| C4 | C7 | N4 | C11 | 155.2° | 136.1° |
| C7 | C4 | N1 | H3 | 68.7° | 43.6° |
| C7 | C4 | H5 | H6 | 119.6° | 123.4° |
| C4 | C7 | H7 | H8 | 118.8° | 122.0° |
| C4 | C7 | N4 | H9 | 34.9° | 22.6° |
| C7 | N4 | C11 | H9 | 120.3° | 113.7° |
| N4 | C7 | C4 | H5 | 60.2° | 79.2° |
| N4 | C7 | C4 | H6 | 180.0° | 156.6° |
| N4 | C7 | H7 | H8 | 118.8° | 118.5° |
| C7 | N4 | C11 | H11 | 15.4° | 80.7° |
| C7 | N4 | C11 | H12 | 103.0° | 39.0° |
| C11 | N4 | C7 | H7 | 84.4° | 103.5° |
| C11 | N4 | C7 | H8 | 34.8° | 16.4° |
| N4 | C11 | H11 | H12 | 117.5° | 120.2° |
| C12 | N5 | C9 | H35 | 120.4° | 106.7° |
| C12 | N5 | C9 | C5 | 165.7° | 151.2° |
| C12 | N5 | C9 | H33 | 45.9° | 89.3° |
| C12 | N5 | C9 | H34 | 74.6° | 31.4° |
| N5 | C12 | H37 | H38 | 118.5° | 118.7° |
| N5 | C9 | C5 | N2 | 77.5° | 40.2° |
| N5 | C9 | C5 | H33 | 119.7° | 118.4° |
| N5 | C9 | C5 | H34 | 119.7° | 119.2° |
| N5 | C9 | C5 | H31 | 42.2° | 78.7° |
| N5 | C9 | C5 | H32 | 162.7° | 158.7° |
| N5 | C9 | H33 | H34 | 120.7° | 119.6° |
| C9 | N5 | C12 | H37 | 18.5° | 31.1° |
| C9 | N5 | C12 | H38 | 100.5° | 89.0° |
| C2 | N2 | C5 | H29 | 120.8° | 106.4° |
| C2 | N2 | C5 | C9 | 172.0° | 124.0° |
| N2 | C2 | H27 | H28 | 118.5° | 120.5° |
| C2 | N2 | C5 | H31 | 52.2° | 115.5° |
| C2 | N2 | C5 | H32 | 68.3° | 4.3° |
| N2 | C5 | C9 | H31 | 119.7° | 119.0° |
| N2 | C5 | C9 | H32 | 119.8° | 118.4° |
| C5 | N2 | C2 | H27 | 11.7° | 47.6° |
| C5 | N2 | C2 | H28 | 130.7° | 73.7° |
| N2 | C5 | H31 | H32 | 120.7° | 118.4° |
| N2 | C5 | C9 | H33 | 42.2° | 158.7° |
| N2 | C5 | C9 | H34 | 162.7° | 79.0° |
| C9 | C5 | N2 | H29 | 67.2° | 17.6° |
| C9 | C5 | H31 | H32 | 120.7° | 122.4° |
| C5 | C9 | H33 | H34 | 120.7° | 121.9° |
| C5 | C9 | N5 | H35 | 73.9° | 102.1° |
| H1 | C1 | N1 | H3 | 12.9° | 13.4° |
| H2 | C1 | N1 | H3 | 131.9° | 135.2° |
| H3 | N1 | C4 | H5 | 171.2° | 162.9° |
| H3 | N1 | C4 | H6 | 51.4° | 75.5° |
| H5 | C4 | C7 | H7 | 60.2° | 40.2° |
| H5 | C4 | C7 | H8 | 179.4° | 162.3° |
| H6 | C4 | C7 | H7 | 59.6° | 84.0° |
| H6 | C4 | C7 | H8 | 59.6° | 38.2° |
| H7 | C7 | N4 | H9 | 155.3° | 143.1° |
| H8 | C7 | N4 | H9 | 85.4° | 97.0° |
| H9 | N4 | C11 | H11 | 104.8° | 165.6° |
| H9 | N4 | C11 | H12 | 136.8° | 74.7° |
| H14 | C10 | N6 | H16 | 140.8° | 55.2° |
| H15 | C10 | N6 | H16 | 100.8° | 173.0° |
| H16 | N6 | C8 | H18 | 108.3° | 153.8° |
| H16 | N6 | C8 | H19 | 133.0° | 87.2° |
| H18 | C8 | C6 | H20 | 172.6° | 52.9° |
| H18 | C8 | C6 | H21 | 68.7° | 69.6° |
| H19 | C8 | C6 | H20 | 68.7° | 175.0° |
| H19 | C8 | C6 | H21 | 49.9° | 52.5° |
| H20 | C6 | N3 | H22 | 151.5° | 177.3° |
| H21 | C6 | N3 | H22 | 32.9° | 57.5° |
| H22 | N3 | C3 | H24 | 137.9° | 143.8° |
| H22 | N3 | C3 | H25 | 20.5° | 23.2° |
| H27 | C2 | N2 | H29 | 109.1° | 152.8° |
| H28 | C2 | N2 | H29 | 9.9° | 31.6° |
| H29 | N2 | C5 | H31 | 173.0° | 138.0° |
| H29 | N2 | C5 | H32 | 52.5° | 102.1° |
| H31 | C5 | C9 | H33 | 161.9° | 39.7° |
| H31 | C5 | C9 | H34 | 77.6° | 162.0° |
| H32 | C5 | C9 | H33 | 77.6° | 82.9° |
| H32 | C5 | C9 | H34 | 43.0° | 39.4° |
| H33 | C9 | N5 | H35 | 166.4° | 17.4° |
| H34 | C9 | N5 | H35 | 45.9° | 138.0° |
| H35 | N5 | C12 | H37 | 138.9° | 137.4° |
| H35 | N5 | C12 | H38 | 19.9° | 17.4° |
