BKD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C14 | sing | 1.53Å | 1.54Å | |
| C15 | C13 | sing | 1.53Å | 1.54Å | |
| C14 | C13 | sing | 1.53Å | 1.52Å | |
| C13 | C12 | sing | 1.53Å | 1.53Å | |
| C12 | N11 | sing | 1.47Å | 1.45Å | |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C6 | C5 | sing | 1.53Å | 1.54Å | |
| N11 | C7 | sing | 1.35Å | 1.36Å | Aromatic |
| N11 | N10 | sing | 1.40Å | 1.36Å | Aromatic |
| C7 | C8 | doub | 1.36Å | 1.36Å | Aromatic |
| C5 | N4 | sing | 1.47Å | 1.47Å | |
| N10 | C9 | doub | 1.32Å | 1.31Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.40Å | Aromatic |
| C8 | C26 | sing | 1.51Å | 1.52Å | |
| O3 | C2 | doub | 1.21Å | 1.24Å | |
| C9 | C16 | sing | 1.48Å | 1.49Å | |
| N4 | C2 | sing | 1.35Å | 1.34Å | |
| N4 | C26 | sing | 1.47Å | 1.49Å | |
| C2 | C1 | sing | 1.51Å | 1.53Å | |
| C22 | C21 | sing | 1.46Å | 1.46Å | Aromatic |
| C22 | C23 | doub | 1.34Å | 1.38Å | Aromatic |
| C16 | C21 | doub | 1.41Å | 1.41Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C21 | C20 | sing | 1.41Å | 1.44Å | Aromatic |
| C23 | N24 | sing | 1.37Å | 1.37Å | Aromatic |
| C17 | C18 | doub | 1.39Å | 1.41Å | Aromatic |
| C20 | N24 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C19 | doub | 1.39Å | 1.41Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | H1 | sing | 1.09Å | 1.10Å | |
| C14 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C17 | H15 | sing | 1.08Å | 1.08Å | |
| C18 | H16 | sing | 1.08Å | 1.08Å | |
| C19 | H17 | sing | 1.08Å | 1.08Å | |
| C22 | H18 | sing | 1.08Å | 1.08Å | |
| C23 | H19 | sing | 1.08Å | 1.08Å | |
| C26 | H20 | sing | 1.09Å | 1.10Å | |
| C26 | H21 | sing | 1.09Å | 1.10Å | |
| N24 | H25 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C15 | C13 | 59.2° | 60.0° |
| C15 | C14 | C13 | 60.4° | 60.0° |
| C15 | C14 | H1 | 120.0° | 117.6° |
| C15 | C14 | H2 | 119.9° | 117.5° |
| C14 | C15 | H13 | 120.1° | 117.5° |
| C14 | C15 | H14 | 120.1° | 117.6° |
| C15 | C13 | C14 | 60.4° | 60.0° |
| C15 | C13 | C12 | 117.4° | 117.5° |
| C15 | C13 | H9 | 116.6° | 117.5° |
| C13 | C15 | H13 | 120.2° | 117.5° |
| C13 | C15 | H14 | 120.1° | 117.5° |
| C14 | C13 | C12 | 117.2° | 117.5° |
| C13 | C14 | H1 | 119.9° | 117.5° |
| C13 | C14 | H2 | 120.0° | 117.4° |
| C14 | C13 | H9 | 116.9° | 117.5° |
| C13 | C12 | N11 | 108.2° | 109.4° |
| C13 | C12 | H7 | 109.8° | 109.5° |
| C13 | C12 | H8 | 109.8° | 109.5° |
| C12 | C13 | H9 | 116.6° | 115.6° |
| C12 | N11 | C7 | 128.3° | 126.0° |
| C12 | N11 | N10 | 122.5° | 125.9° |
| N11 | C12 | H7 | 109.8° | 109.5° |
| N11 | C12 | H8 | 109.8° | 109.5° |
| C7 | C6 | C5 | 107.1° | 108.8° |
| C6 | C7 | N11 | 126.5° | 127.6° |
| C6 | C7 | C8 | 125.3° | 124.4° |
| C7 | C6 | H5 | 110.0° | 109.6° |
| C7 | C6 | H6 | 110.1° | 109.6° |
| C6 | C5 | N4 | 111.0° | 109.1° |
| C6 | C5 | H3 | 109.1° | 109.6° |
| C6 | C5 | H4 | 109.1° | 109.6° |
| C5 | C6 | H5 | 110.0° | 109.6° |
| C5 | C6 | H6 | 110.0° | 109.5° |
| C7 | N11 | N10 | 109.1° | 108.1° |
| N11 | C7 | C8 | 108.2° | 107.9° |
| N11 | N10 | C9 | 107.2° | 108.2° |
| C7 | C8 | C9 | 104.9° | 108.1° |
| C7 | C8 | C26 | 123.4° | 123.9° |
| C5 | N4 | C2 | 121.4° | 120.8° |
| C5 | N4 | C26 | 113.8° | 118.4° |
| N4 | C5 | H3 | 109.1° | 109.5° |
| N4 | C5 | H4 | 109.1° | 109.5° |
| N10 | C9 | C8 | 110.6° | 107.7° |
| N10 | C9 | C16 | 120.6° | 126.2° |
| C9 | C8 | C26 | 131.7° | 128.0° |
| C8 | C9 | C16 | 128.8° | 126.1° |
| C8 | C26 | N4 | 105.9° | 107.3° |
| C8 | C26 | H20 | 110.4° | 109.9° |
| C8 | C26 | H21 | 110.4° | 109.9° |
| O3 | C2 | N4 | 117.9° | 120.0° |
| O3 | C2 | C1 | 120.1° | 120.1° |
| C9 | C16 | C21 | 120.5° | 120.3° |
| C9 | C16 | C17 | 120.9° | 120.3° |
| C2 | N4 | C26 | 124.3° | 120.8° |
| N4 | C2 | C1 | 121.7° | 120.0° |
| N4 | C26 | H20 | 110.4° | 109.9° |
| N4 | C26 | H21 | 110.3° | 110.0° |
| C2 | C1 | H10 | 109.5° | 109.5° |
| C2 | C1 | H11 | 109.4° | 109.4° |
| C2 | C1 | H12 | 109.5° | 109.5° |
| C21 | C22 | C23 | 107.2° | 107.0° |
| C22 | C21 | C16 | 134.5° | 134.0° |
| C22 | C21 | C20 | 107.2° | 106.2° |
| C21 | C22 | H18 | 126.4° | 126.5° |
| C22 | C23 | N24 | 108.3° | 109.9° |
| C23 | C22 | H18 | 126.4° | 126.5° |
| C22 | C23 | H19 | 125.8° | 125.1° |
| C21 | C16 | C17 | 118.1° | 119.4° |
| C16 | C21 | C20 | 118.3° | 119.9° |
| C16 | C17 | C18 | 123.4° | 120.2° |
| C16 | C17 | H15 | 118.3° | 119.9° |
| C21 | C20 | N24 | 104.6° | 107.1° |
| C21 | C20 | C19 | 122.6° | 119.5° |
| C23 | N24 | C20 | 112.6° | 109.9° |
| N24 | C23 | H19 | 125.8° | 125.0° |
| C23 | N24 | H25 | 123.7° | 125.0° |
| C17 | C18 | C19 | 119.6° | 120.8° |
| C18 | C17 | H15 | 118.3° | 119.9° |
| C17 | C18 | H16 | 120.2° | 119.6° |
| N24 | C20 | C19 | 132.8° | 133.4° |
| C20 | N24 | H25 | 123.7° | 125.1° |
| C20 | C19 | C18 | 117.8° | 120.2° |
| C20 | C19 | H17 | 121.1° | 119.9° |
| C19 | C18 | H16 | 120.2° | 119.6° |
| C18 | C19 | H17 | 121.1° | 120.0° |
| H1 | C14 | H2 | 109.5° | 115.6° |
| H3 | C5 | H4 | 109.5° | 109.6° |
| H5 | C6 | H6 | 109.5° | 109.7° |
| H7 | C12 | H8 | 109.5° | 109.5° |
| H10 | C1 | H11 | 109.5° | 109.5° |
| H10 | C1 | H12 | 109.4° | 109.5° |
| H11 | C1 | H12 | 109.5° | 109.4° |
| H13 | C15 | H14 | 109.5° | 115.5° |
| H20 | C26 | H21 | 109.5° | 109.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C15 | C13 | H13 | 109.2° | 107.5° |
| C14 | C15 | C13 | H14 | 109.2° | 107.5° |
| C15 | C14 | C13 | H1 | 109.6° | 107.5° |
| C15 | C14 | C13 | H2 | 109.6° | 107.5° |
| C14 | C15 | C13 | C12 | 107.3° | 107.4° |
| C15 | C14 | H1 | H2 | 144.5° | 145.7° |
| C14 | C15 | C13 | H9 | 107.3° | 107.5° |
| C14 | C15 | H13 | H14 | 145.1° | 145.7° |
| C15 | C13 | C12 | H9 | 145.3° | 145.7° |
| C15 | C13 | C12 | N11 | 156.1° | 116.4° |
| C15 | C13 | C12 | H7 | 36.3° | 123.6° |
| C15 | C13 | C12 | H8 | 84.1° | 3.6° |
| C13 | C15 | H13 | H14 | 145.2° | 145.7° |
| C14 | C13 | C12 | H9 | 145.7° | 145.7° |
| C14 | C13 | C12 | N11 | 87.1° | 175.0° |
| C13 | C14 | H1 | H2 | 144.5° | 145.6° |
| C14 | C13 | C12 | H7 | 32.7° | 55.0° |
| C14 | C13 | C12 | H8 | 153.0° | 65.0° |
| C13 | C12 | N11 | H7 | 119.8° | 120.0° |
| C13 | C12 | N11 | H8 | 119.8° | 120.0° |
| C13 | C12 | N11 | C7 | 108.0° | 90.0° |
| C13 | C12 | N11 | N10 | 76.1° | 90.0° |
| C12 | C13 | C14 | H1 | 142.8° | 0.0° |
| C12 | C13 | C14 | H2 | 2.0° | 145.0° |
| C13 | C12 | H7 | H8 | 120.6° | 120.0° |
| C12 | C13 | C15 | H13 | 1.9° | 0.0° |
| C12 | C13 | C15 | H14 | 143.4° | 145.0° |
| C12 | N11 | C7 | C6 | 2.0° | 0.3° |
| C12 | N11 | C7 | N10 | 176.3° | 180.0° |
| C12 | N11 | C7 | C8 | 178.9° | 179.8° |
| C12 | N11 | N10 | C9 | 179.6° | 179.9° |
| N11 | C12 | H7 | H8 | 120.6° | 120.0° |
| N11 | C12 | C13 | H9 | 58.6° | 29.3° |
| C7 | C6 | C5 | H5 | 119.6° | 119.8° |
| C7 | C6 | C5 | H6 | 119.6° | 119.8° |
| C6 | C7 | N11 | C8 | 179.1° | 179.9° |
| C6 | C7 | N11 | N10 | 178.3° | 179.7° |
| C7 | C6 | C5 | N4 | 44.1° | 45.4° |
| C6 | C7 | C8 | C9 | 179.8° | 179.7° |
| C6 | C7 | C8 | C26 | 0.3° | 0.5° |
| C7 | C6 | C5 | H3 | 76.1° | 165.3° |
| C7 | C6 | C5 | H4 | 164.4° | 74.5° |
| C7 | C6 | H5 | H6 | 121.1° | 120.3° |
| C5 | C6 | C7 | N11 | 166.7° | 162.1° |
| C5 | C6 | C7 | C8 | 12.3° | 18.0° |
| C6 | C5 | N4 | H3 | 120.2° | 119.9° |
| C6 | C5 | N4 | H4 | 120.2° | 119.9° |
| C6 | C5 | N4 | C2 | 102.3° | 115.6° |
| C6 | C5 | N4 | C26 | 70.0° | 64.4° |
| C6 | C5 | H3 | H4 | 119.3° | 120.2° |
| C5 | C6 | H5 | H6 | 121.0° | 120.3° |
| C7 | N11 | N10 | C9 | 3.0° | 0.1° |
| N11 | C7 | C8 | C9 | 1.1° | 0.2° |
| N11 | C7 | C8 | C26 | 179.4° | 179.5° |
| N11 | C7 | C6 | H5 | 47.0° | 42.2° |
| N11 | C7 | C6 | H6 | 73.7° | 78.1° |
| C7 | N11 | C12 | H7 | 11.8° | 29.9° |
| C7 | N11 | C12 | H8 | 132.2° | 150.0° |
| N10 | N11 | C7 | C8 | 2.6° | 0.2° |
| N11 | N10 | C9 | C8 | 2.3° | 0.0° |
| N11 | N10 | C9 | C16 | 176.7° | 180.0° |
| N10 | N11 | C12 | H7 | 164.1° | 150.1° |
| N10 | N11 | C12 | H8 | 43.7° | 30.0° |
| C7 | C8 | C9 | N10 | 0.8° | 0.2° |
| C7 | C8 | C9 | C26 | 179.5° | 179.8° |
| C7 | C8 | C9 | C16 | 178.1° | 179.8° |
| C7 | C8 | C26 | N4 | 17.9° | 11.3° |
| C8 | C7 | C6 | H5 | 131.9° | 137.9° |
| C8 | C7 | C6 | H6 | 107.3° | 101.8° |
| C7 | C8 | C26 | H20 | 137.4° | 108.2° |
| C7 | C8 | C26 | H21 | 101.5° | 130.8° |
| C5 | N4 | C26 | C8 | 52.2° | 44.2° |
| C5 | N4 | C2 | O3 | 3.6° | 5.0° |
| C5 | N4 | C2 | C26 | 171.5° | 180.0° |
| C5 | N4 | C2 | C1 | 177.5° | 175.0° |
| N4 | C5 | H3 | H4 | 119.3° | 120.1° |
| N4 | C5 | C6 | H5 | 163.8° | 165.2° |
| N4 | C5 | C6 | H6 | 75.5° | 74.4° |
| C5 | N4 | C26 | H20 | 171.6° | 75.2° |
| C5 | N4 | C26 | H21 | 67.3° | 163.7° |
| N10 | C9 | C8 | C16 | 178.9° | 180.0° |
| N10 | C9 | C8 | C26 | 178.7° | 179.6° |
| N10 | C9 | C16 | C21 | 36.8° | 46.4° |
| N10 | C9 | C16 | C17 | 135.1° | 133.3° |
| C9 | C8 | C26 | N4 | 161.5° | 169.0° |
| C8 | C9 | C16 | C21 | 144.4° | 133.6° |
| C8 | C9 | C16 | C17 | 43.7° | 46.7° |
| C9 | C8 | C26 | H20 | 42.0° | 71.5° |
| C9 | C8 | C26 | H21 | 79.1° | 49.5° |
| C26 | C8 | C9 | C16 | 2.4° | 0.4° |
| C8 | C26 | N4 | C2 | 119.9° | 135.8° |
| C8 | C26 | N4 | H20 | 119.4° | 119.4° |
| C8 | C26 | N4 | H21 | 119.5° | 119.5° |
| C8 | C26 | H20 | H21 | 121.7° | 121.0° |
| O3 | C2 | N4 | C1 | 173.9° | 180.0° |
| O3 | C2 | N4 | C26 | 175.1° | 175.0° |
| O3 | C2 | C1 | H10 | 0.0° | 175.2° |
| O3 | C2 | C1 | H11 | 120.0° | 55.2° |
| O3 | C2 | C1 | H12 | 120.0° | 64.7° |
| C9 | C16 | C21 | C22 | 6.1° | 0.1° |
| C9 | C16 | C21 | C17 | 172.1° | 179.6° |
| C9 | C16 | C21 | C20 | 175.4° | 179.7° |
| C9 | C16 | C17 | C18 | 176.4° | 180.0° |
| C9 | C16 | C17 | H15 | 3.6° | 0.0° |
| C2 | N4 | C5 | H3 | 137.4° | 4.4° |
| C2 | N4 | C5 | H4 | 17.9° | 124.5° |
| N4 | C2 | C1 | H10 | 173.8° | 4.8° |
| N4 | C2 | C1 | H11 | 66.2° | 124.8° |
| N4 | C2 | C1 | H12 | 53.8° | 115.3° |
| C2 | N4 | C26 | H20 | 0.5° | 104.8° |
| C2 | N4 | C26 | H21 | 120.6° | 16.3° |
| C26 | N4 | C2 | C1 | 11.0° | 5.0° |
| C26 | N4 | C5 | H3 | 50.2° | 175.6° |
| C26 | N4 | C5 | H4 | 169.8° | 55.5° |
| N4 | C26 | H20 | H21 | 121.6° | 121.2° |
| C2 | C1 | H10 | H11 | 120.0° | 120.0° |
| C2 | C1 | H10 | H12 | 120.0° | 120.0° |
| C2 | C1 | H11 | H12 | 120.0° | 119.9° |
| C21 | C22 | C23 | H18 | 180.0° | 179.9° |
| C22 | C21 | C16 | C20 | 178.5° | 179.6° |
| C22 | C21 | C16 | C17 | 178.2° | 179.8° |
| C21 | C22 | C23 | N24 | 0.5° | 0.6° |
| C22 | C21 | C20 | N24 | 0.2° | 0.1° |
| C22 | C21 | C20 | C19 | 179.7° | 179.7° |
| C21 | C22 | C23 | H19 | 179.4° | 179.9° |
| C23 | C22 | C21 | C16 | 178.8° | 179.9° |
| C23 | C22 | C21 | C20 | 0.2° | 0.3° |
| C22 | C23 | N24 | H19 | 180.0° | 179.4° |
| C22 | C23 | N24 | C20 | 0.7° | 0.7° |
| C22 | C23 | N24 | H25 | 179.3° | 180.0° |
| C21 | C16 | C17 | C18 | 4.4° | 0.3° |
| C16 | C21 | C20 | N24 | 178.7° | 179.6° |
| C16 | C21 | C20 | C19 | 0.8° | 0.6° |
| C21 | C16 | C17 | H15 | 175.6° | 179.7° |
| C16 | C21 | C22 | H18 | 1.2° | 0.2° |
| C17 | C16 | C21 | C20 | 3.3° | 0.7° |
| C16 | C17 | C18 | H15 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 2.7° | 0.0° |
| C16 | C17 | C18 | H16 | 177.2° | 180.0° |
| C21 | C20 | N24 | C23 | 0.5° | 0.5° |
| C21 | C20 | N24 | C19 | 179.5° | 179.7° |
| C21 | C20 | C19 | C18 | 0.8° | 0.3° |
| C21 | C20 | C19 | H17 | 179.2° | 179.7° |
| C20 | C21 | C22 | H18 | 179.8° | 179.8° |
| C21 | C20 | N24 | H25 | 179.5° | 179.7° |
| C23 | N24 | C20 | H25 | 180.0° | 179.3° |
| C23 | N24 | C20 | C19 | 180.0° | 179.2° |
| N24 | C23 | C22 | H18 | 179.5° | 179.5° |
| C17 | C18 | C19 | C20 | 0.1° | 0.0° |
| C17 | C18 | C19 | H16 | 180.0° | 180.0° |
| C17 | C18 | C19 | H17 | 179.9° | 179.9° |
| N24 | C20 | C19 | C18 | 179.8° | 180.0° |
| N24 | C20 | C19 | H17 | 0.2° | 0.0° |
| C20 | N24 | C23 | H19 | 179.3° | 179.9° |
| C20 | C19 | C18 | H17 | 180.0° | 180.0° |
| C20 | C19 | C18 | H16 | 179.9° | 180.0° |
| C19 | C20 | N24 | H25 | 0.0° | 0.0° |
| C19 | C18 | C17 | H15 | 177.3° | 180.0° |
| H1 | C14 | C13 | H9 | 2.8° | 145.0° |
| H1 | C14 | C15 | H13 | 141.2° | 0.0° |
| H1 | C14 | C15 | H14 | 0.3° | 145.0° |
| H2 | C14 | C13 | H9 | 143.7° | 0.0° |
| H2 | C14 | C15 | H13 | 0.3° | 145.1° |
| H2 | C14 | C15 | H14 | 141.1° | 0.1° |
| H3 | C5 | C6 | H5 | 43.6° | 74.9° |
| H3 | C5 | C6 | H6 | 164.3° | 45.5° |
| H4 | C5 | C6 | H5 | 76.0° | 45.4° |
| H4 | C5 | C6 | H6 | 44.7° | 165.7° |
| H7 | C12 | C13 | H9 | 178.4° | 90.7° |
| H8 | C12 | C13 | H9 | 61.2° | 149.3° |
| H9 | C13 | C15 | H13 | 143.4° | 145.0° |
| H9 | C13 | C15 | H14 | 1.9° | 0.0° |
| H10 | C1 | H11 | H12 | 120.0° | 120.0° |
| H15 | C17 | C18 | H16 | 2.8° | 0.0° |
| H16 | C18 | C19 | H17 | 0.1° | 0.0° |
| H18 | C22 | C23 | H19 | 0.5° | 0.1° |
| H19 | C23 | N24 | H25 | 0.7° | 0.6° |
