3BK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.37Å | Aromatic |
| C19 | CL28 | sing | 1.74Å | 1.72Å | |
| C19 | C20 | sing | 1.38Å | 1.36Å | Aromatic |
| C20 | CL29 | sing | 1.74Å | 1.72Å | |
| C20 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.41Å | Aromatic |
| C22 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.51Å | 1.35Å | |
| C16 | N15 | sing | 1.46Å | 1.30Å | |
| N15 | C6 | sing | 1.38Å | 1.32Å | |
| C6 | N7 | doub | 1.31Å | 1.36Å | Aromatic |
| C6 | N5 | sing | 1.37Å | 1.37Å | Aromatic |
| N7 | C8 | sing | 1.36Å | 1.34Å | Aromatic |
| C8 | C4 | doub | 1.40Å | 1.36Å | Aromatic |
| C8 | C9 | sing | 1.41Å | 1.37Å | Aromatic |
| C4 | N27 | sing | 1.39Å | 1.33Å | |
| C4 | N1 | sing | 1.33Å | 1.38Å | Aromatic |
| N1 | C2 | doub | 1.32Å | 1.37Å | Aromatic |
| C2 | N3 | sing | 1.32Å | 1.30Å | Aromatic |
| N3 | C9 | doub | 1.33Å | 1.35Å | Aromatic |
| C9 | N5 | sing | 1.38Å | 1.32Å | Aromatic |
| N5 | C10 | sing | 1.46Å | 1.47Å | |
| C10 | O11 | sing | 1.44Å | 1.41Å | |
| C10 | C14 | sing | 1.55Å | 1.54Å | |
| O11 | C12 | sing | 1.44Å | 1.53Å | |
| C12 | C23 | sing | 1.53Å | 1.59Å | |
| C12 | C13 | sing | 1.54Å | 1.53Å | |
| C23 | O26 | sing | 1.43Å | 1.45Å | |
| C13 | O25 | sing | 1.43Å | 1.41Å | |
| C13 | C14 | sing | 1.55Å | 1.44Å | |
| C14 | O24 | sing | 1.43Å | 1.45Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| N15 | HN15 | sing | 0.97Å | 1.00Å | |
| N27 | HN27 | sing | 0.97Å | 1.00Å | |
| N27 | HN2A | sing | 0.97Å | 1.00Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H23A | sing | 1.09Å | 1.10Å | |
| O26 | HO26 | sing | 0.97Å | 0.95Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| O25 | HO25 | sing | 0.97Å | 0.95Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| O24 | HO24 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | C18 | C17 | 120.9° | 120.0° |
| C18 | C19 | CL28 | 119.8° | 120.0° |
| C18 | C19 | C20 | 120.6° | 120.0° |
| C19 | C18 | H18 | 119.5° | 120.0° |
| C18 | C17 | C22 | 119.8° | 120.0° |
| C18 | C17 | C16 | 118.3° | 120.0° |
| C17 | C18 | H18 | 119.5° | 120.0° |
| CL28 | C19 | C20 | 119.6° | 120.1° |
| C19 | C20 | CL29 | 118.9° | 120.0° |
| C19 | C20 | C21 | 120.1° | 120.0° |
| CL29 | C20 | C21 | 121.0° | 120.0° |
| C20 | C21 | C22 | 119.3° | 120.0° |
| C20 | C21 | H21 | 120.4° | 120.0° |
| C21 | C22 | C17 | 119.0° | 120.0° |
| C22 | C21 | H21 | 120.3° | 120.0° |
| C21 | C22 | H22 | 120.5° | 120.0° |
| C22 | C17 | C16 | 121.3° | 120.0° |
| C17 | C22 | H22 | 120.5° | 120.0° |
| C17 | C16 | N15 | 124.2° | 109.4° |
| C17 | C16 | H16 | 104.8° | 109.5° |
| C17 | C16 | H16A | 101.4° | 109.5° |
| C16 | N15 | C6 | 125.6° | 120.0° |
| N15 | C16 | H16 | 104.9° | 109.5° |
| N15 | C16 | H16A | 101.4° | 109.5° |
| C16 | N15 | HN15 | 104.4° | 120.1° |
| N15 | C6 | N7 | 125.5° | 125.1° |
| N15 | C6 | N5 | 125.1° | 125.1° |
| C6 | N15 | HN15 | 104.4° | 119.9° |
| N7 | C6 | N5 | 107.3° | 109.8° |
| C6 | N7 | C8 | 108.0° | 109.4° |
| C6 | N5 | C9 | 108.4° | 107.4° |
| C6 | N5 | C10 | 126.5° | 126.3° |
| N7 | C8 | C4 | 132.8° | 134.6° |
| N7 | C8 | C9 | 108.1° | 107.2° |
| C4 | C8 | C9 | 119.0° | 118.2° |
| C8 | C4 | N27 | 120.7° | 120.8° |
| C8 | C4 | N1 | 119.2° | 118.5° |
| C8 | C9 | N3 | 120.4° | 119.1° |
| C8 | C9 | N5 | 108.0° | 106.1° |
| N27 | C4 | N1 | 120.1° | 120.7° |
| C4 | N27 | HN27 | 109.5° | 119.9° |
| C4 | N27 | HN2A | 109.5° | 120.0° |
| C4 | N1 | C2 | 119.8° | 121.2° |
| N1 | C2 | N3 | 120.5° | 122.4° |
| N1 | C2 | H2 | 119.8° | 118.8° |
| C2 | N3 | C9 | 121.1° | 120.6° |
| N3 | C2 | H2 | 119.8° | 118.8° |
| N3 | C9 | N5 | 131.6° | 134.8° |
| C9 | N5 | C10 | 125.1° | 126.3° |
| N5 | C10 | O11 | 108.9° | 110.4° |
| N5 | C10 | C14 | 110.1° | 110.3° |
| N5 | C10 | H10 | 107.7° | 110.3° |
| O11 | C10 | C14 | 103.3° | 104.8° |
| C10 | O11 | C12 | 105.1° | 105.3° |
| O11 | C10 | H10 | 114.0° | 110.4° |
| C10 | C14 | C13 | 101.8° | 104.0° |
| C10 | C14 | O24 | 110.6° | 110.5° |
| C14 | C10 | H10 | 112.8° | 110.5° |
| C10 | C14 | H14 | 113.9° | 110.6° |
| O11 | C12 | C23 | 108.2° | 110.4° |
| O11 | C12 | C13 | 105.1° | 104.8° |
| O11 | C12 | H12 | 113.9° | 110.4° |
| C23 | C12 | C13 | 111.9° | 110.4° |
| C12 | C23 | O26 | 109.3° | 109.5° |
| C23 | C12 | H12 | 107.4° | 110.3° |
| C12 | C23 | H23 | 109.5° | 109.6° |
| C12 | C23 | H23A | 109.6° | 109.4° |
| C12 | C13 | O25 | 109.1° | 110.5° |
| C12 | C13 | C14 | 102.8° | 104.1° |
| C13 | C12 | H12 | 110.4° | 110.4° |
| C12 | C13 | H13 | 113.8° | 110.5° |
| O26 | C23 | H23 | 109.5° | 109.5° |
| O26 | C23 | H23A | 109.6° | 109.4° |
| C23 | O26 | HO26 | 109.5° | 114.0° |
| O25 | C13 | C14 | 108.9° | 110.5° |
| O25 | C13 | H13 | 108.1° | 110.5° |
| C13 | O25 | HO25 | 109.5° | 114.0° |
| C13 | C14 | O24 | 110.2° | 110.5° |
| C14 | C13 | H13 | 113.9° | 110.6° |
| C13 | C14 | H14 | 114.3° | 110.5° |
| O24 | C14 | H14 | 106.1° | 110.6° |
| C14 | O24 | HO24 | 109.5° | 114.0° |
| H16 | C16 | H16A | 121.9° | 109.5° |
| HN27 | N27 | HN2A | 109.5° | 120.1° |
| H23 | C23 | H23A | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | C18 | C17 | H18 | 180.0° | 179.7° |
| C18 | C19 | CL28 | C20 | 179.9° | 180.0° |
| C18 | C19 | C20 | CL29 | 178.7° | 180.0° |
| C18 | C19 | C20 | C21 | 0.9° | 0.0° |
| C19 | C18 | C17 | C22 | 5.3° | 0.1° |
| C19 | C18 | C17 | C16 | 176.3° | 180.0° |
| C17 | C18 | C19 | CL28 | 176.7° | 180.0° |
| C17 | C18 | C19 | C20 | 3.5° | 0.0° |
| C18 | C17 | C22 | C21 | 4.5° | 0.0° |
| C18 | C17 | C22 | C16 | 170.7° | 179.9° |
| C18 | C17 | C16 | N15 | 59.3° | 90.0° |
| C18 | C17 | C22 | H22 | 175.5° | 180.0° |
| C18 | C17 | C16 | H16 | 60.8° | 150.0° |
| C18 | C17 | C16 | H16A | 171.6° | 30.0° |
| CL28 | C19 | C20 | CL29 | 1.2° | 0.0° |
| CL28 | C19 | C20 | C21 | 179.2° | 179.9° |
| CL28 | C19 | C18 | H18 | 3.3° | 0.2° |
| C19 | C20 | CL29 | C21 | 179.6° | 179.9° |
| C19 | C20 | C21 | C22 | 0.3° | 0.1° |
| C20 | C19 | C18 | H18 | 176.6° | 179.7° |
| C19 | C20 | C21 | H21 | 179.8° | 180.0° |
| CL29 | C20 | C21 | C22 | 179.3° | 180.0° |
| CL29 | C20 | C21 | H21 | 0.6° | 0.1° |
| C20 | C21 | C22 | H21 | 180.0° | 179.9° |
| C20 | C21 | C22 | C17 | 2.1° | 0.0° |
| C20 | C21 | C22 | H22 | 177.9° | 179.9° |
| C21 | C22 | C17 | H22 | 180.0° | 179.9° |
| C21 | C22 | C17 | C16 | 175.3° | 180.0° |
| C22 | C17 | C16 | N15 | 129.9° | 90.0° |
| C22 | C17 | C18 | H18 | 174.7° | 179.7° |
| C17 | C22 | C21 | H21 | 178.0° | 179.9° |
| C22 | C17 | C16 | H16 | 110.1° | 30.0° |
| C22 | C17 | C16 | H16A | 17.5° | 150.0° |
| C17 | C16 | N15 | H16 | 120.0° | 120.0° |
| C17 | C16 | N15 | H16A | 112.3° | 120.0° |
| C17 | C16 | N15 | C6 | 59.9° | 180.0° |
| C16 | C17 | C18 | H18 | 3.7° | 0.3° |
| C16 | C17 | C22 | H22 | 4.7° | 0.1° |
| C17 | C16 | H16 | H16A | 113.9° | 120.0° |
| C17 | C16 | N15 | HN15 | 60.1° | 0.0° |
| C16 | N15 | C6 | HN15 | 120.0° | 180.0° |
| C16 | N15 | C6 | N7 | 29.4° | 0.0° |
| C16 | N15 | C6 | N5 | 169.4° | 179.7° |
| N15 | C16 | H16 | H16A | 113.9° | 120.0° |
| N15 | C6 | N7 | N5 | 163.9° | 179.8° |
| N15 | C6 | N7 | C8 | 167.7° | 179.9° |
| N15 | C6 | N5 | C9 | 166.9° | 179.9° |
| N15 | C6 | N5 | C10 | 12.6° | 0.0° |
| C6 | N15 | C16 | H16 | 179.9° | 60.0° |
| C6 | N15 | C16 | H16A | 52.4° | 60.0° |
| C6 | N7 | C8 | C4 | 175.1° | 180.0° |
| C6 | N7 | C8 | C9 | 3.2° | 0.0° |
| N7 | C6 | N5 | C9 | 2.9° | 0.3° |
| N7 | C6 | N5 | C10 | 176.6° | 179.7° |
| N7 | C6 | N15 | HN15 | 149.4° | 180.0° |
| N5 | C6 | N7 | C8 | 3.8° | 0.2° |
| C6 | N5 | C9 | C8 | 0.9° | 0.3° |
| C6 | N5 | C9 | N3 | 179.0° | 179.9° |
| C6 | N5 | C9 | C10 | 179.6° | 180.0° |
| C6 | N5 | C10 | O11 | 54.0° | 136.4° |
| C6 | N5 | C10 | C14 | 58.6° | 108.2° |
| N5 | C6 | N15 | HN15 | 49.4° | 0.3° |
| C6 | N5 | C10 | H10 | 178.0° | 14.2° |
| N7 | C8 | C4 | C9 | 178.2° | 180.0° |
| N7 | C8 | C4 | N27 | 0.1° | 0.0° |
| N7 | C8 | C4 | N1 | 179.5° | 180.0° |
| N7 | C8 | C9 | N3 | 178.6° | 179.9° |
| N7 | C8 | C9 | N5 | 1.4° | 0.2° |
| C8 | C4 | N27 | N1 | 179.6° | 180.0° |
| C8 | C4 | N1 | C2 | 1.3° | 0.0° |
| C4 | C8 | C9 | N3 | 2.8° | 0.1° |
| C4 | C8 | C9 | N5 | 177.2° | 179.8° |
| C8 | C4 | N27 | HN27 | 140.1° | 0.0° |
| C8 | C4 | N27 | HN2A | 20.0° | 180.0° |
| C9 | C8 | C4 | N27 | 178.1° | 180.0° |
| C9 | C8 | C4 | N1 | 2.3° | 0.0° |
| C8 | C9 | N3 | C2 | 2.3° | 0.1° |
| C8 | C9 | N3 | N5 | 180.0° | 179.8° |
| C8 | C9 | N5 | C10 | 178.6° | 179.7° |
| N27 | C4 | N1 | C2 | 179.1° | 180.0° |
| C4 | N27 | HN27 | HN2A | 120.0° | 179.9° |
| C4 | N1 | C2 | N3 | 0.8° | 0.1° |
| N1 | C4 | N27 | HN27 | 39.5° | 180.0° |
| N1 | C4 | N27 | HN2A | 159.6° | 0.0° |
| C4 | N1 | C2 | H2 | 179.2° | 180.0° |
| N1 | C2 | N3 | H2 | 180.0° | 180.0° |
| N1 | C2 | N3 | C9 | 1.3° | 0.1° |
| C2 | N3 | C9 | N5 | 177.6° | 179.7° |
| N3 | C9 | N5 | C10 | 1.4° | 0.1° |
| C9 | N3 | C2 | H2 | 178.7° | 180.0° |
| C9 | N5 | C10 | O11 | 125.4° | 43.6° |
| C9 | N5 | C10 | C14 | 121.9° | 71.8° |
| C9 | N5 | C10 | H10 | 1.4° | 165.9° |
| N5 | C10 | O11 | C14 | 117.0° | 118.8° |
| N5 | C10 | O11 | H10 | 120.2° | 122.2° |
| N5 | C10 | C14 | H10 | 120.3° | 122.2° |
| N5 | C10 | O11 | C12 | 150.8° | 159.3° |
| N5 | C10 | C14 | C13 | 164.1° | 142.9° |
| N5 | C10 | C14 | O24 | 78.8° | 98.5° |
| N5 | C10 | C14 | H14 | 40.5° | 24.2° |
| O11 | C10 | C14 | H10 | 123.5° | 118.9° |
| C10 | O11 | C12 | C23 | 129.0° | 159.4° |
| C10 | O11 | C12 | C13 | 9.4° | 40.5° |
| O11 | C10 | C14 | C13 | 47.9° | 24.0° |
| O11 | C10 | C14 | O24 | 165.0° | 142.6° |
| C10 | O11 | C12 | H12 | 111.6° | 78.4° |
| O11 | C10 | C14 | H14 | 75.6° | 94.6° |
| C14 | C10 | O11 | C12 | 33.8° | 40.5° |
| C10 | C14 | C13 | C12 | 40.0° | 0.0° |
| C10 | C14 | C13 | O25 | 75.6° | 118.6° |
| C10 | C14 | C13 | O24 | 117.4° | 118.6° |
| C10 | C14 | C13 | H14 | 123.3° | 118.7° |
| C10 | C14 | O24 | H14 | 124.0° | 122.7° |
| C10 | C14 | C13 | H13 | 163.6° | 118.7° |
| C10 | C14 | O24 | HO24 | 11.0° | 180.0° |
| O11 | C12 | C23 | C13 | 115.3° | 115.4° |
| O11 | C12 | C23 | H12 | 123.4° | 122.3° |
| O11 | C12 | C13 | H12 | 123.3° | 118.9° |
| O11 | C12 | C23 | O26 | 74.4° | 66.4° |
| O11 | C12 | C13 | O25 | 95.2° | 142.6° |
| O11 | C12 | C13 | C14 | 20.3° | 24.0° |
| C12 | O11 | C10 | H10 | 89.0° | 78.4° |
| O11 | C12 | C23 | H23 | 45.6° | 173.5° |
| O11 | C12 | C23 | H23A | 165.6° | 53.5° |
| O11 | C12 | C13 | H13 | 144.0° | 94.8° |
| C23 | C12 | C13 | H12 | 119.6° | 122.2° |
| C12 | C23 | O26 | H23 | 120.0° | 120.1° |
| C12 | C23 | O26 | H23A | 120.1° | 119.9° |
| C23 | C12 | C13 | O25 | 147.7° | 98.5° |
| C23 | C12 | C13 | C14 | 96.8° | 142.9° |
| C12 | C23 | H23 | H23A | 120.1° | 120.0° |
| C12 | C23 | O26 | HO26 | 69.2° | 180.0° |
| C23 | C12 | C13 | H13 | 26.9° | 24.1° |
| C13 | C12 | C23 | O26 | 40.9° | 178.2° |
| C12 | C13 | O25 | C14 | 111.5° | 114.7° |
| C12 | C13 | O25 | H13 | 124.2° | 122.6° |
| C12 | C13 | C14 | H13 | 123.6° | 118.7° |
| C12 | C13 | C14 | O24 | 157.5° | 118.7° |
| C13 | C12 | C23 | H23 | 160.9° | 58.1° |
| C13 | C12 | C23 | H23A | 79.2° | 61.9° |
| C12 | C13 | O25 | HO25 | 114.4° | 61.5° |
| C12 | C13 | C14 | H14 | 83.2° | 118.6° |
| O26 | C23 | C12 | H12 | 162.2° | 55.9° |
| O26 | C23 | H23 | H23A | 120.1° | 119.9° |
| O25 | C13 | C14 | H13 | 120.8° | 122.6° |
| O25 | C13 | C14 | O24 | 41.9° | 0.0° |
| O25 | C13 | C12 | H12 | 28.1° | 23.7° |
| O25 | C13 | C14 | H14 | 161.2° | 122.7° |
| C13 | C14 | O24 | H14 | 124.2° | 122.7° |
| C13 | C14 | C10 | H10 | 75.6° | 94.9° |
| C14 | C13 | C12 | H12 | 143.6° | 94.9° |
| C14 | C13 | O25 | HO25 | 134.2° | 176.1° |
| C13 | C14 | O24 | HO24 | 122.8° | 65.4° |
| O24 | C14 | C10 | H10 | 41.5° | 23.7° |
| O24 | C14 | C13 | H13 | 79.0° | 122.7° |
| H21 | C21 | C22 | H22 | 2.0° | 0.0° |
| H16 | C16 | N15 | HN15 | 59.9° | 120.0° |
| H16A | C16 | N15 | HN15 | 172.4° | 119.9° |
| H10 | C10 | C14 | H14 | 160.8° | 146.5° |
| H12 | C12 | C23 | H23 | 77.8° | 64.2° |
| H12 | C12 | C23 | H23A | 42.2° | 175.8° |
| H12 | C12 | C13 | H13 | 92.7° | 146.3° |
| H23 | C23 | O26 | HO26 | 50.8° | 59.9° |
| H23A | C23 | O26 | HO26 | 170.8° | 60.0° |
| H13 | C13 | O25 | HO25 | 9.9° | 61.1° |
| H13 | C13 | C14 | H14 | 40.4° | 0.1° |
| H14 | C14 | O24 | HO24 | 112.9° | 57.3° |
