9CK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR | C19 | sing | 1.89Å | 1.92Å | |
| O25 | C08 | doub | 1.22Å | 1.20Å | |
| C06 | N07 | sing | 1.46Å | 1.44Å | |
| C06 | C05 | sing | 1.51Å | 1.53Å | |
| C19 | C18 | doub | 1.38Å | 1.32Å | Aromatic |
| C19 | C14 | sing | 1.39Å | 1.50Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.53Å | Aromatic |
| C08 | N07 | sing | 1.35Å | 1.43Å | |
| C08 | N09 | sing | 1.35Å | 1.43Å | |
| C21 | N13 | sing | 1.47Å | 1.43Å | |
| C21 | C22 | sing | 1.54Å | 1.52Å | |
| C26 | C05 | doub | 1.38Å | 1.51Å | Aromatic |
| C26 | C27 | sing | 1.38Å | 1.32Å | Aromatic |
| C05 | C04 | sing | 1.38Å | 1.32Å | Aromatic |
| C10 | N09 | sing | 1.47Å | 1.44Å | |
| C10 | C11 | sing | 1.51Å | 1.53Å | |
| N13 | C14 | sing | 1.40Å | 1.42Å | |
| N13 | N12 | sing | 1.40Å | 1.36Å | |
| C14 | C15 | doub | 1.39Å | 1.32Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.32Å | Aromatic |
| C27 | C02 | doub | 1.39Å | 1.52Å | Aromatic |
| C22 | C23 | sing | 1.55Å | 1.55Å | |
| N12 | C11 | sing | 1.35Å | 1.40Å | |
| N12 | C23 | sing | 1.47Å | 1.47Å | |
| C11 | O24 | doub | 1.21Å | 1.20Å | |
| C04 | C03 | doub | 1.38Å | 1.51Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.52Å | Aromatic |
| C02 | C03 | sing | 1.39Å | 1.32Å | Aromatic |
| C02 | N01 | sing | 1.40Å | 1.45Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.08Å | 1.08Å | |
| C17 | H4 | sing | 1.08Å | 1.08Å | |
| C21 | H5 | sing | 1.09Å | 1.10Å | |
| C21 | H6 | sing | 1.09Å | 1.10Å | |
| C22 | H7 | sing | 1.09Å | 1.10Å | |
| C22 | H8 | sing | 1.09Å | 1.10Å | |
| C26 | H9 | sing | 1.08Å | 1.08Å | |
| C03 | H10 | sing | 1.08Å | 1.08Å | |
| C04 | H11 | sing | 1.08Å | 1.08Å | |
| C06 | H12 | sing | 1.09Å | 1.10Å | |
| C06 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å | |
| C18 | H15 | sing | 1.08Å | 1.08Å | |
| C23 | H16 | sing | 1.09Å | 1.10Å | |
| C23 | H17 | sing | 1.09Å | 1.10Å | |
| C27 | H18 | sing | 1.08Å | 1.08Å | |
| N01 | H19 | sing | 0.97Å | 1.00Å | |
| N01 | H20 | sing | 0.97Å | 1.00Å | |
| N07 | H21 | sing | 0.97Å | 1.00Å | |
| N09 | H22 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR | C19 | C18 | 121.1° | 120.1° |
| BR | C19 | C14 | 118.8° | 120.0° |
| O25 | C08 | N07 | 123.2° | 119.9° |
| O25 | C08 | N09 | 123.5° | 120.0° |
| N07 | C06 | C05 | 107.5° | 109.5° |
| C06 | N07 | C08 | 121.5° | 120.0° |
| N07 | C06 | H12 | 109.9° | 109.5° |
| N07 | C06 | H13 | 110.0° | 109.5° |
| C06 | N07 | H21 | 119.2° | 120.1° |
| C06 | C05 | C26 | 119.3° | 120.0° |
| C06 | C05 | C04 | 121.2° | 119.9° |
| C05 | C06 | H12 | 110.0° | 109.5° |
| C05 | C06 | H13 | 109.9° | 109.4° |
| C18 | C19 | C14 | 120.1° | 119.9° |
| C19 | C18 | C17 | 118.8° | 120.1° |
| C19 | C18 | H15 | 120.6° | 119.9° |
| C19 | C14 | N13 | 123.2° | 120.1° |
| C19 | C14 | C15 | 121.3° | 119.9° |
| C18 | C17 | C16 | 120.8° | 120.2° |
| C18 | C17 | H4 | 119.6° | 119.9° |
| C17 | C18 | H15 | 120.6° | 120.0° |
| N07 | C08 | N09 | 113.3° | 120.0° |
| C08 | N07 | H21 | 119.2° | 119.9° |
| C08 | N09 | C10 | 119.7° | 119.9° |
| C08 | N09 | H22 | 120.2° | 120.0° |
| N13 | C21 | C22 | 95.3° | 106.1° |
| C21 | N13 | C14 | 126.6° | 125.1° |
| C21 | N13 | N12 | 104.3° | 109.9° |
| N13 | C21 | H5 | 112.9° | 110.1° |
| N13 | C21 | H6 | 112.9° | 110.2° |
| C21 | C22 | C23 | 100.9° | 103.1° |
| C22 | C21 | H5 | 112.9° | 110.1° |
| C22 | C21 | H6 | 112.9° | 110.2° |
| C21 | C22 | H7 | 111.6° | 110.7° |
| C21 | C22 | H8 | 111.6° | 110.7° |
| C05 | C26 | C27 | 120.3° | 120.1° |
| C26 | C05 | C04 | 119.4° | 120.1° |
| C05 | C26 | H9 | 119.8° | 119.9° |
| C26 | C27 | C02 | 119.8° | 119.9° |
| C27 | C26 | H9 | 119.9° | 120.0° |
| C26 | C27 | H18 | 120.1° | 120.0° |
| C05 | C04 | C03 | 120.8° | 120.1° |
| C05 | C04 | H11 | 119.6° | 120.0° |
| N09 | C10 | C11 | 105.3° | 109.4° |
| N09 | C10 | H1 | 110.5° | 109.5° |
| N09 | C10 | H2 | 110.5° | 109.5° |
| C10 | N09 | H22 | 120.2° | 120.1° |
| C10 | C11 | N12 | 116.1° | 120.0° |
| C10 | C11 | O24 | 126.2° | 120.0° |
| C11 | C10 | H1 | 110.5° | 109.5° |
| C11 | C10 | H2 | 110.5° | 109.4° |
| C14 | N13 | N12 | 125.7° | 125.1° |
| N13 | C14 | C15 | 115.0° | 120.1° |
| N13 | N12 | C11 | 129.1° | 125.7° |
| N13 | N12 | C23 | 104.5° | 108.5° |
| C14 | C15 | C16 | 119.5° | 119.9° |
| C14 | C15 | H3 | 120.3° | 120.0° |
| C17 | C16 | C15 | 119.5° | 120.1° |
| C16 | C17 | H4 | 119.6° | 119.9° |
| C17 | C16 | H14 | 120.3° | 120.0° |
| C27 | C02 | C03 | 120.4° | 119.9° |
| C27 | C02 | N01 | 119.9° | 120.1° |
| C02 | C27 | H18 | 120.1° | 120.1° |
| C22 | C23 | N12 | 102.2° | 104.0° |
| C23 | C22 | H7 | 111.6° | 110.7° |
| C23 | C22 | H8 | 111.6° | 110.6° |
| C22 | C23 | H16 | 111.3° | 110.6° |
| C22 | C23 | H17 | 111.3° | 110.5° |
| C11 | N12 | C23 | 126.4° | 125.8° |
| N12 | C11 | O24 | 117.7° | 120.0° |
| N12 | C23 | H16 | 111.2° | 110.5° |
| N12 | C23 | H17 | 111.2° | 110.5° |
| C04 | C03 | C02 | 119.3° | 119.9° |
| C04 | C03 | H10 | 120.4° | 120.1° |
| C03 | C04 | H11 | 119.6° | 119.9° |
| C16 | C15 | H3 | 120.3° | 120.1° |
| C15 | C16 | H14 | 120.2° | 119.9° |
| C03 | C02 | N01 | 119.6° | 120.1° |
| C02 | C03 | H10 | 120.4° | 120.0° |
| C02 | N01 | H19 | 109.5° | 120.0° |
| C02 | N01 | H20 | 109.5° | 120.0° |
| H1 | C10 | H2 | 109.5° | 109.5° |
| H5 | C21 | H6 | 109.5° | 110.2° |
| H7 | C22 | H8 | 109.4° | 110.7° |
| H12 | C06 | H13 | 109.5° | 109.5° |
| H16 | C23 | H17 | 109.5° | 110.6° |
| H19 | N01 | H20 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR | C19 | C18 | C14 | 177.1° | 179.8° |
| BR | C19 | C18 | C17 | 179.4° | 180.0° |
| BR | C19 | C14 | N13 | 7.1° | 0.3° |
| BR | C19 | C14 | C15 | 178.9° | 179.7° |
| BR | C19 | C18 | H15 | 0.6° | 0.5° |
| O25 | C08 | N07 | C06 | 0.2° | 0.0° |
| O25 | C08 | N07 | N09 | 179.4° | 180.0° |
| O25 | C08 | N09 | C10 | 1.9° | 0.0° |
| O25 | C08 | N07 | H21 | 179.8° | 179.9° |
| O25 | C08 | N09 | H22 | 178.0° | 179.9° |
| N07 | C06 | C05 | H12 | 119.7° | 120.0° |
| N07 | C06 | C05 | H13 | 119.7° | 120.0° |
| C06 | N07 | C08 | H21 | 180.0° | 180.0° |
| C06 | N07 | C08 | N09 | 179.6° | 180.0° |
| N07 | C06 | C05 | C26 | 138.9° | 90.0° |
| N07 | C06 | C05 | C04 | 43.0° | 90.0° |
| N07 | C06 | H12 | H13 | 120.9° | 120.0° |
| C05 | C06 | N07 | C08 | 123.7° | 180.0° |
| C06 | C05 | C26 | C04 | 178.1° | 180.0° |
| C06 | C05 | C26 | C27 | 179.0° | 179.9° |
| C06 | C05 | C04 | C03 | 179.7° | 179.9° |
| C06 | C05 | C26 | H9 | 1.0° | 0.3° |
| C06 | C05 | C04 | H11 | 0.2° | 0.1° |
| C05 | C06 | H12 | H13 | 120.9° | 120.0° |
| C05 | C06 | N07 | H21 | 56.3° | 0.0° |
| C19 | C18 | C17 | H15 | 180.0° | 179.5° |
| C18 | C19 | C14 | N13 | 175.8° | 180.0° |
| C18 | C19 | C14 | C15 | 3.9° | 0.0° |
| C19 | C18 | C17 | C16 | 0.3° | 0.5° |
| C19 | C18 | C17 | H4 | 179.7° | 180.0° |
| C14 | C19 | C18 | C17 | 2.3° | 0.2° |
| C19 | C14 | N13 | C21 | 55.2° | 120.4° |
| C19 | C14 | N13 | C15 | 172.3° | 180.0° |
| C19 | C14 | N13 | N12 | 149.0° | 59.5° |
| C19 | C14 | C15 | C16 | 3.2° | 0.1° |
| C19 | C14 | C15 | H3 | 176.8° | 179.7° |
| C14 | C19 | C18 | H15 | 177.7° | 179.7° |
| C18 | C17 | C16 | H4 | 180.0° | 179.6° |
| C18 | C17 | C16 | C15 | 0.4° | 0.4° |
| C18 | C17 | C16 | H14 | 179.6° | 179.4° |
| N07 | C08 | N09 | C10 | 177.5° | 180.0° |
| C08 | N07 | C06 | H12 | 116.5° | 60.0° |
| C08 | N07 | C06 | H13 | 4.1° | 60.0° |
| N07 | C08 | N09 | H22 | 2.6° | 0.0° |
| C08 | N09 | C10 | H22 | 180.0° | 180.0° |
| C08 | N09 | C10 | C11 | 87.3° | 180.0° |
| C08 | N09 | C10 | H1 | 32.0° | 60.0° |
| C08 | N09 | C10 | H2 | 153.4° | 60.0° |
| N09 | C08 | N07 | H21 | 0.4° | 0.0° |
| N13 | C21 | C22 | H5 | 117.6° | 119.1° |
| N13 | C21 | C22 | H6 | 117.6° | 119.2° |
| C21 | N13 | C14 | N12 | 155.8° | 179.9° |
| C21 | N13 | C14 | C15 | 117.1° | 59.6° |
| N13 | C21 | C22 | C23 | 43.7° | 15.8° |
| C21 | N13 | N12 | C11 | 132.2° | 160.2° |
| C21 | N13 | N12 | C23 | 47.9° | 19.6° |
| N13 | C21 | H5 | H6 | 126.7° | 121.7° |
| N13 | C21 | C22 | H7 | 162.3° | 102.6° |
| N13 | C21 | C22 | H8 | 74.9° | 134.2° |
| C22 | C21 | N13 | C14 | 102.1° | 178.4° |
| C22 | C21 | N13 | N12 | 57.8° | 1.5° |
| C21 | C22 | C23 | H7 | 118.6° | 118.4° |
| C21 | C22 | C23 | H8 | 118.6° | 118.4° |
| C21 | C22 | C23 | N12 | 18.3° | 26.7° |
| C22 | C21 | H5 | H6 | 126.6° | 121.7° |
| C21 | C22 | H7 | H8 | 124.0° | 123.2° |
| C21 | C22 | C23 | H16 | 100.5° | 91.9° |
| C21 | C22 | C23 | H17 | 137.1° | 145.2° |
| C05 | C26 | C27 | H9 | 180.0° | 179.8° |
| C05 | C26 | C27 | C02 | 0.7° | 0.1° |
| C26 | C05 | C04 | C03 | 1.6° | 0.1° |
| C26 | C05 | C04 | H11 | 178.4° | 180.0° |
| C26 | C05 | C06 | H12 | 19.2° | 150.0° |
| C26 | C05 | C06 | H13 | 101.4° | 30.0° |
| C05 | C26 | C27 | H18 | 179.2° | 180.0° |
| C27 | C26 | C05 | C04 | 0.9° | 0.1° |
| C26 | C27 | C02 | H18 | 180.0° | 179.8° |
| C26 | C27 | C02 | C03 | 1.6° | 0.1° |
| C26 | C27 | C02 | N01 | 179.9° | 180.0° |
| C05 | C04 | C03 | H11 | 180.0° | 179.9° |
| C05 | C04 | C03 | C02 | 0.8° | 0.1° |
| C04 | C05 | C26 | H9 | 179.1° | 179.7° |
| C05 | C04 | C03 | H10 | 179.2° | 179.9° |
| C04 | C05 | C06 | H12 | 162.7° | 30.0° |
| C04 | C05 | C06 | H13 | 76.7° | 150.0° |
| N09 | C10 | C11 | H1 | 119.3° | 120.0° |
| N09 | C10 | C11 | H2 | 119.3° | 120.0° |
| N09 | C10 | C11 | N12 | 171.3° | 174.6° |
| N09 | C10 | C11 | O24 | 8.3° | 5.5° |
| N09 | C10 | H1 | H2 | 121.9° | 120.1° |
| C10 | C11 | N12 | N13 | 0.8° | 5.3° |
| C10 | C11 | N12 | O24 | 179.7° | 179.9° |
| C10 | C11 | N12 | C23 | 179.3° | 174.4° |
| C11 | C10 | H1 | H2 | 121.9° | 120.0° |
| C11 | C10 | N09 | H22 | 92.7° | 0.0° |
| C14 | N13 | N12 | C11 | 67.7° | 20.0° |
| C14 | N13 | N12 | C23 | 112.2° | 160.3° |
| N13 | C14 | C15 | C16 | 175.7° | 179.9° |
| N13 | C14 | C15 | H3 | 4.3° | 0.3° |
| C14 | N13 | C21 | H5 | 140.3° | 59.3° |
| C14 | N13 | C21 | H6 | 15.5° | 62.4° |
| N12 | N13 | C14 | C15 | 38.7° | 120.5° |
| N13 | N12 | C23 | C22 | 15.9° | 29.1° |
| N13 | N12 | C11 | C23 | 179.9° | 179.7° |
| N13 | N12 | C11 | O24 | 179.5° | 174.6° |
| N12 | N13 | C21 | H5 | 59.8° | 120.6° |
| N12 | N13 | C21 | H6 | 175.4° | 117.7° |
| N13 | N12 | C23 | H16 | 134.7° | 89.5° |
| N13 | N12 | C23 | H17 | 103.0° | 147.7° |
| C14 | C15 | C16 | C17 | 1.1° | 0.2° |
| C14 | C15 | C16 | H3 | 180.0° | 179.8° |
| C14 | C15 | C16 | H14 | 178.9° | 179.7° |
| C17 | C16 | C15 | H14 | 180.0° | 179.9° |
| C17 | C16 | C15 | H3 | 178.8° | 180.0° |
| C16 | C17 | C18 | H15 | 179.7° | 179.9° |
| C27 | C02 | C03 | C04 | 0.9° | 0.1° |
| C27 | C02 | C03 | N01 | 178.5° | 179.8° |
| C02 | C27 | C26 | H9 | 179.2° | 179.7° |
| C27 | C02 | C03 | H10 | 179.1° | 179.9° |
| C27 | C02 | N01 | H19 | 180.0° | 179.9° |
| C27 | C02 | N01 | H20 | 60.0° | 0.2° |
| C22 | C23 | N12 | C11 | 164.2° | 150.6° |
| C22 | C23 | N12 | H16 | 118.8° | 118.7° |
| C22 | C23 | N12 | H17 | 118.8° | 118.6° |
| C23 | C22 | C21 | H5 | 73.9° | 103.3° |
| C23 | C22 | C21 | H6 | 161.2° | 135.0° |
| C23 | C22 | H7 | H8 | 124.0° | 123.1° |
| C22 | C23 | H16 | H17 | 123.4° | 122.7° |
| N12 | C11 | C10 | H1 | 52.0° | 65.4° |
| N12 | C11 | C10 | H2 | 69.3° | 54.6° |
| C11 | N12 | C23 | H16 | 45.4° | 90.7° |
| C11 | N12 | C23 | H17 | 76.9° | 32.1° |
| C23 | N12 | C11 | O24 | 0.4° | 5.7° |
| N12 | C23 | C22 | H7 | 136.9° | 91.7° |
| N12 | C23 | C22 | H8 | 100.3° | 145.1° |
| N12 | C23 | H16 | H17 | 123.3° | 122.7° |
| O24 | C11 | C10 | H1 | 127.7° | 114.5° |
| O24 | C11 | C10 | H2 | 111.0° | 125.4° |
| C04 | C03 | C02 | H10 | 180.0° | 179.9° |
| C04 | C03 | C02 | N01 | 179.4° | 180.0° |
| C15 | C16 | C17 | H4 | 179.6° | 180.0° |
| C02 | C03 | C04 | H11 | 179.2° | 180.0° |
| C03 | C02 | C27 | H18 | 178.4° | 180.0° |
| C03 | C02 | N01 | H19 | 1.5° | 0.1° |
| C03 | C02 | N01 | H20 | 121.5° | 180.0° |
| N01 | C02 | C03 | H10 | 0.6° | 0.1° |
| N01 | C02 | C27 | H18 | 0.2° | 0.2° |
| C02 | N01 | H19 | H20 | 120.0° | 179.9° |
| H1 | C10 | N09 | H22 | 148.0° | 120.0° |
| H2 | C10 | N09 | H22 | 26.6° | 119.9° |
| H3 | C15 | C16 | H14 | 1.2° | 0.1° |
| H4 | C17 | C16 | H14 | 0.4° | 0.1° |
| H4 | C17 | C18 | H15 | 0.4° | 0.5° |
| H5 | C21 | C22 | H7 | 44.7° | 138.3° |
| H5 | C21 | C22 | H8 | 167.5° | 15.1° |
| H6 | C21 | C22 | H7 | 80.1° | 16.6° |
| H6 | C21 | C22 | H8 | 42.6° | 106.6° |
| H7 | C22 | C23 | H16 | 18.1° | 149.6° |
| H7 | C22 | C23 | H17 | 104.3° | 26.8° |
| H8 | C22 | C23 | H16 | 140.9° | 26.5° |
| H8 | C22 | C23 | H17 | 18.5° | 96.3° |
| H9 | C26 | C27 | H18 | 0.8° | 0.2° |
| H10 | C03 | C04 | H11 | 0.8° | 0.1° |
| H12 | C06 | N07 | H21 | 63.4° | 120.0° |
| H13 | C06 | N07 | H21 | 175.9° | 120.0° |
