1KO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | C21 | sing | 1.74Å | 1.74Å | |
| C20 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.41Å | Aromatic |
| C19 | C11 | doub | 1.39Å | 1.41Å | Aromatic |
| O26 | C12 | doub | 1.22Å | 1.23Å | |
| C22 | C23 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | C23 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | C02 | sing | 1.48Å | 1.44Å | |
| C03 | C02 | doub | 1.37Å | 1.34Å | Aromatic |
| C03 | N04 | sing | 1.36Å | 1.38Å | Aromatic |
| C12 | N25 | sing | 1.35Å | 1.34Å | |
| C12 | C06 | sing | 1.47Å | 1.48Å | |
| C02 | N01 | sing | 1.34Å | 1.37Å | Aromatic |
| N04 | C06 | sing | 1.37Å | 1.36Å | Aromatic |
| N04 | C05 | sing | 1.37Å | 1.37Å | Aromatic |
| C06 | N07 | doub | 1.31Å | 1.30Å | Aromatic |
| N01 | C05 | doub | 1.32Å | 1.32Å | Aromatic |
| C05 | C09 | sing | 1.42Å | 1.41Å | Aromatic |
| N07 | C08 | sing | 1.33Å | 1.34Å | Aromatic |
| C09 | C08 | doub | 1.39Å | 1.37Å | Aromatic |
| C09 | N10 | sing | 1.39Å | 1.36Å | |
| N10 | C13 | sing | 1.47Å | 1.43Å | |
| C13 | C18 | sing | 1.53Å | 1.51Å | |
| C13 | C14 | sing | 1.53Å | 1.55Å | |
| C18 | C17 | sing | 1.53Å | 1.53Å | |
| C14 | N15 | sing | 1.47Å | 1.46Å | |
| C17 | C16 | sing | 1.53Å | 1.55Å | |
| N15 | C16 | sing | 1.47Å | 1.47Å | |
| C03 | H1 | sing | 1.08Å | 1.08Å | |
| C08 | H2 | sing | 1.08Å | 1.08Å | |
| N10 | H3 | sing | 0.97Å | 1.00Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C14 | H5 | sing | 1.09Å | 1.10Å | |
| C14 | H6 | sing | 1.09Å | 1.10Å | |
| N15 | H7 | sing | 1.01Å | 1.00Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C17 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.08Å | 1.08Å | |
| C20 | H16 | sing | 1.08Å | 1.08Å | |
| C22 | H17 | sing | 1.08Å | 1.08Å | |
| C23 | H18 | sing | 1.08Å | 1.08Å | |
| N25 | H19 | sing | 0.97Å | 1.00Å | |
| N25 | H20 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | C21 | C20 | 119.7° | 119.9° |
| CL | C21 | C22 | 119.8° | 119.9° |
| C21 | C20 | C19 | 119.8° | 120.1° |
| C20 | C21 | C22 | 120.6° | 120.2° |
| C21 | C20 | H16 | 120.1° | 119.9° |
| C20 | C19 | C11 | 120.3° | 119.9° |
| C20 | C19 | H15 | 119.8° | 120.1° |
| C19 | C20 | H16 | 120.1° | 119.9° |
| C21 | C22 | C23 | 119.7° | 120.1° |
| C21 | C22 | H17 | 120.2° | 120.0° |
| C19 | C11 | C23 | 119.8° | 119.8° |
| C19 | C11 | C02 | 120.5° | 120.1° |
| C11 | C19 | H15 | 119.8° | 120.1° |
| O26 | C12 | N25 | 122.2° | 119.9° |
| O26 | C12 | C06 | 122.2° | 120.0° |
| C22 | C23 | C11 | 119.8° | 119.9° |
| C23 | C22 | H17 | 120.2° | 119.9° |
| C22 | C23 | H18 | 120.1° | 120.1° |
| C23 | C11 | C02 | 119.7° | 120.1° |
| C11 | C23 | H18 | 120.1° | 120.1° |
| C11 | C02 | C03 | 129.2° | 125.9° |
| C11 | C02 | N01 | 120.8° | 125.9° |
| C02 | C03 | N04 | 107.1° | 107.1° |
| C03 | C02 | N01 | 110.0° | 108.2° |
| C02 | C03 | H1 | 126.5° | 126.4° |
| C03 | N04 | C06 | 133.9° | 133.3° |
| C03 | N04 | C05 | 106.0° | 107.2° |
| N04 | C03 | H1 | 126.5° | 126.5° |
| N25 | C12 | C06 | 115.6° | 120.0° |
| C12 | N25 | H19 | 120.0° | 119.9° |
| C12 | N25 | H20 | 120.0° | 120.1° |
| C12 | C06 | N04 | 119.1° | 119.4° |
| C12 | C06 | N07 | 117.9° | 119.4° |
| C02 | N01 | C05 | 106.2° | 109.1° |
| C06 | N04 | C05 | 120.1° | 119.5° |
| N04 | C06 | N07 | 123.0° | 121.2° |
| N04 | C05 | N01 | 110.8° | 108.4° |
| N04 | C05 | C09 | 118.0° | 118.4° |
| C06 | N07 | C08 | 118.2° | 122.1° |
| N01 | C05 | C09 | 131.2° | 133.2° |
| C05 | C09 | C08 | 116.9° | 118.4° |
| C05 | C09 | N10 | 119.9° | 120.8° |
| N07 | C08 | C09 | 123.8° | 120.4° |
| N07 | C08 | H2 | 118.1° | 119.8° |
| C08 | C09 | N10 | 123.1° | 120.8° |
| C09 | C08 | H2 | 118.1° | 119.8° |
| C09 | N10 | C13 | 126.5° | 120.0° |
| C09 | N10 | H3 | 105.1° | 120.0° |
| N10 | C13 | C18 | 109.5° | 109.5° |
| N10 | C13 | C14 | 111.4° | 109.5° |
| C13 | N10 | H3 | 105.1° | 120.0° |
| N10 | C13 | H4 | 109.5° | 109.5° |
| C18 | C13 | C14 | 110.0° | 109.3° |
| C13 | C18 | C17 | 108.3° | 109.1° |
| C18 | C13 | H4 | 108.4° | 109.5° |
| C13 | C18 | H13 | 109.8° | 109.5° |
| C13 | C18 | H14 | 109.7° | 109.5° |
| C13 | C14 | N15 | 109.4° | 109.5° |
| C14 | C13 | H4 | 108.0° | 109.6° |
| C13 | C14 | H5 | 109.5° | 109.5° |
| C13 | C14 | H6 | 109.5° | 109.5° |
| C18 | C17 | C16 | 109.4° | 109.3° |
| C18 | C17 | H11 | 109.5° | 109.5° |
| C18 | C17 | H12 | 109.4° | 109.5° |
| C17 | C18 | H13 | 109.8° | 109.6° |
| C17 | C18 | H14 | 109.8° | 109.5° |
| C14 | N15 | C16 | 111.8° | 111.2° |
| N15 | C14 | H5 | 109.5° | 109.5° |
| N15 | C14 | H6 | 109.5° | 109.4° |
| C14 | N15 | H7 | 108.9° | 111.0° |
| C17 | C16 | N15 | 109.7° | 109.5° |
| C17 | C16 | H9 | 109.4° | 109.5° |
| C17 | C16 | H10 | 109.4° | 109.4° |
| C16 | C17 | H11 | 109.5° | 109.5° |
| C16 | C17 | H12 | 109.5° | 109.5° |
| C16 | N15 | H7 | 108.9° | 111.0° |
| N15 | C16 | H9 | 109.4° | 109.5° |
| N15 | C16 | H10 | 109.4° | 109.4° |
| H5 | C14 | H6 | 109.5° | 109.5° |
| H9 | C16 | H10 | 109.5° | 109.5° |
| H11 | C17 | H12 | 109.5° | 109.5° |
| H13 | C18 | H14 | 109.5° | 109.6° |
| H19 | N25 | H20 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | C21 | C20 | C22 | 179.3° | 180.0° |
| CL | C21 | C20 | C19 | 179.5° | 180.0° |
| CL | C21 | C22 | C23 | 179.4° | 180.0° |
| CL | C21 | C20 | H16 | 0.5° | 0.1° |
| CL | C21 | C22 | H17 | 0.6° | 0.0° |
| C21 | C20 | C19 | H16 | 180.0° | 179.9° |
| C21 | C20 | C19 | C11 | 0.2° | 0.0° |
| C20 | C21 | C22 | C23 | 0.0° | 0.1° |
| C21 | C20 | C19 | H15 | 179.8° | 180.0° |
| C20 | C21 | C22 | H17 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 0.1° | 0.0° |
| C20 | C19 | C11 | H15 | 180.0° | 180.0° |
| C20 | C19 | C11 | C23 | 0.2° | 0.0° |
| C20 | C19 | C11 | C02 | 179.9° | 179.7° |
| C21 | C22 | C23 | H17 | 180.0° | 179.9° |
| C21 | C22 | C23 | C11 | 0.0° | 0.1° |
| C22 | C21 | C20 | H16 | 179.9° | 179.9° |
| C21 | C22 | C23 | H18 | 180.0° | 179.7° |
| C19 | C11 | C23 | C22 | 0.1° | 0.0° |
| C19 | C11 | C23 | C02 | 179.7° | 179.7° |
| C19 | C11 | C02 | C03 | 9.0° | 0.3° |
| C19 | C11 | C02 | N01 | 171.4° | 179.6° |
| C11 | C19 | C20 | H16 | 179.8° | 179.9° |
| C19 | C11 | C23 | H18 | 179.9° | 179.7° |
| O26 | C12 | N25 | C06 | 179.1° | 180.0° |
| O26 | C12 | C06 | N04 | 5.2° | 0.0° |
| O26 | C12 | C06 | N07 | 176.0° | 180.0° |
| O26 | C12 | N25 | H19 | 0.0° | 179.9° |
| O26 | C12 | N25 | H20 | 180.0° | 0.0° |
| C22 | C23 | C11 | H18 | 180.0° | 179.7° |
| C22 | C23 | C11 | C02 | 179.8° | 179.7° |
| C23 | C11 | C02 | C03 | 170.8° | 180.0° |
| C23 | C11 | C02 | N01 | 8.9° | 0.1° |
| C23 | C11 | C19 | H15 | 179.8° | 180.0° |
| C11 | C23 | C22 | H17 | 180.0° | 180.0° |
| C11 | C02 | C03 | N01 | 179.7° | 179.9° |
| C11 | C02 | C03 | N04 | 179.4° | 180.0° |
| C11 | C02 | N01 | C05 | 179.6° | 180.0° |
| C11 | C02 | C03 | H1 | 0.6° | 0.0° |
| C02 | C11 | C19 | H15 | 0.1° | 0.3° |
| C02 | C11 | C23 | H18 | 0.2° | 0.0° |
| C02 | C03 | N04 | H1 | 180.0° | 180.0° |
| C02 | C03 | N04 | C06 | 180.0° | 180.0° |
| C02 | C03 | N04 | C05 | 0.3° | 0.0° |
| C03 | C02 | N01 | C05 | 0.1° | 0.1° |
| C03 | N04 | C06 | C12 | 0.2° | 0.0° |
| N04 | C03 | C02 | N01 | 0.3° | 0.0° |
| C03 | N04 | C06 | C05 | 179.6° | 180.0° |
| C03 | N04 | C06 | N07 | 179.0° | 180.0° |
| C03 | N04 | C05 | N01 | 0.2° | 0.0° |
| C03 | N04 | C05 | C09 | 179.5° | 180.0° |
| N25 | C12 | C06 | N04 | 174.0° | 180.0° |
| N25 | C12 | C06 | N07 | 4.9° | 0.0° |
| C12 | N25 | H19 | H20 | 180.0° | 179.9° |
| C12 | C06 | N04 | N07 | 178.8° | 180.0° |
| C12 | C06 | N04 | C05 | 179.5° | 180.0° |
| C12 | C06 | N07 | C08 | 179.7° | 180.0° |
| C06 | C12 | N25 | H19 | 179.1° | 0.1° |
| C06 | C12 | N25 | H20 | 0.9° | 180.0° |
| C02 | N01 | C05 | N04 | 0.1° | 0.1° |
| C02 | N01 | C05 | C09 | 179.6° | 180.0° |
| N01 | C02 | C03 | H1 | 179.7° | 180.0° |
| C06 | N04 | C05 | N01 | 180.0° | 180.0° |
| C06 | N04 | C05 | C09 | 0.3° | 0.0° |
| N04 | C06 | N07 | C08 | 0.9° | 0.1° |
| C06 | N04 | C03 | H1 | 0.0° | 0.0° |
| C05 | N04 | C06 | N07 | 0.7° | 0.0° |
| N04 | C05 | N01 | C09 | 179.6° | 179.9° |
| N04 | C05 | C09 | C08 | 0.1° | 0.0° |
| N04 | C05 | C09 | N10 | 179.8° | 180.0° |
| C05 | N04 | C03 | H1 | 179.7° | 180.0° |
| C06 | N07 | C08 | C09 | 0.8° | 0.1° |
| C06 | N07 | C08 | H2 | 179.2° | 180.0° |
| N01 | C05 | C09 | C08 | 179.7° | 180.0° |
| N01 | C05 | C09 | N10 | 0.2° | 0.1° |
| C05 | C09 | C08 | N07 | 0.4° | 0.0° |
| C05 | C09 | C08 | N10 | 179.9° | 180.0° |
| C05 | C09 | N10 | C13 | 152.2° | 180.0° |
| C05 | C09 | C08 | H2 | 179.6° | 180.0° |
| C05 | C09 | N10 | H3 | 85.5° | 0.0° |
| N07 | C08 | C09 | H2 | 180.0° | 180.0° |
| N07 | C08 | C09 | N10 | 179.5° | 180.0° |
| C08 | C09 | N10 | C13 | 27.7° | 0.0° |
| C08 | C09 | N10 | H3 | 94.6° | 180.0° |
| C09 | N10 | C13 | H3 | 122.3° | 179.9° |
| C09 | N10 | C13 | C18 | 170.3° | 155.0° |
| C09 | N10 | C13 | C14 | 67.7° | 85.2° |
| N10 | C09 | C08 | H2 | 0.5° | 0.0° |
| C09 | N10 | C13 | H4 | 51.6° | 35.0° |
| N10 | C13 | C18 | C14 | 122.7° | 119.9° |
| N10 | C13 | C18 | H4 | 119.4° | 120.0° |
| N10 | C13 | C14 | H4 | 120.2° | 120.1° |
| N10 | C13 | C18 | C17 | 178.2° | 177.6° |
| N10 | C13 | C14 | N15 | 178.8° | 179.1° |
| N10 | C13 | C14 | H5 | 61.2° | 59.1° |
| N10 | C13 | C14 | H6 | 58.8° | 60.9° |
| N10 | C13 | C18 | H13 | 58.4° | 62.5° |
| N10 | C13 | C18 | H14 | 61.9° | 57.7° |
| C18 | C13 | C14 | H4 | 118.1° | 120.0° |
| C13 | C18 | C17 | H13 | 119.8° | 119.9° |
| C13 | C18 | C17 | H14 | 119.8° | 119.8° |
| C18 | C13 | C14 | N15 | 59.6° | 59.2° |
| C13 | C18 | C17 | C16 | 58.5° | 57.6° |
| C18 | C13 | N10 | H3 | 48.1° | 25.1° |
| C18 | C13 | C14 | H5 | 60.4° | 60.8° |
| C18 | C13 | C14 | H6 | 179.5° | 179.1° |
| C13 | C18 | C17 | H11 | 61.5° | 177.6° |
| C13 | C18 | C17 | H12 | 178.5° | 62.4° |
| C13 | C18 | H13 | H14 | 120.5° | 120.1° |
| C14 | C13 | C18 | C17 | 59.0° | 57.6° |
| C13 | C14 | N15 | H5 | 120.0° | 120.0° |
| C13 | C14 | N15 | H6 | 120.0° | 120.0° |
| C13 | C14 | N15 | C16 | 60.0° | 61.8° |
| C14 | C13 | N10 | H3 | 170.0° | 94.8° |
| C13 | C14 | H5 | H6 | 120.0° | 120.0° |
| C13 | C14 | N15 | H7 | 179.7° | 174.1° |
| C14 | C13 | C18 | H13 | 178.9° | 177.6° |
| C14 | C13 | C18 | H14 | 60.8° | 62.2° |
| C18 | C17 | C16 | H11 | 120.0° | 120.0° |
| C18 | C17 | C16 | H12 | 120.0° | 120.0° |
| C18 | C17 | C16 | N15 | 58.6° | 59.2° |
| C17 | C18 | C13 | H4 | 58.8° | 62.4° |
| C18 | C17 | C16 | H9 | 178.7° | 60.8° |
| C18 | C17 | C16 | H10 | 61.4° | 179.1° |
| C18 | C17 | H11 | H12 | 120.0° | 120.1° |
| C17 | C18 | H13 | H14 | 120.6° | 120.2° |
| C14 | N15 | C16 | C17 | 59.9° | 61.8° |
| C14 | N15 | C16 | H7 | 120.3° | 124.1° |
| N15 | C14 | C13 | H4 | 58.6° | 60.8° |
| N15 | C14 | H5 | H6 | 120.0° | 120.0° |
| C14 | N15 | C16 | H9 | 180.0° | 58.3° |
| C14 | N15 | C16 | H10 | 60.1° | 178.3° |
| C17 | C16 | N15 | H9 | 120.1° | 120.0° |
| C17 | C16 | N15 | H10 | 120.0° | 119.9° |
| C17 | C16 | N15 | H7 | 179.7° | 174.2° |
| C17 | C16 | H9 | H10 | 119.9° | 120.0° |
| C16 | C17 | H11 | H12 | 120.0° | 120.1° |
| C16 | C17 | C18 | H13 | 178.3° | 177.5° |
| C16 | C17 | C18 | H14 | 61.3° | 62.2° |
| C16 | N15 | C14 | H5 | 60.0° | 58.2° |
| C16 | N15 | C14 | H6 | 180.0° | 178.3° |
| N15 | C16 | H9 | H10 | 119.9° | 120.0° |
| N15 | C16 | C17 | H11 | 61.4° | 179.2° |
| N15 | C16 | C17 | H12 | 178.6° | 60.8° |
| H3 | N10 | C13 | H4 | 70.7° | 145.1° |
| H4 | C13 | C14 | H5 | 178.5° | 179.2° |
| H4 | C13 | C14 | H6 | 61.4° | 59.2° |
| H4 | C13 | C18 | H13 | 61.0° | 57.6° |
| H4 | C13 | C18 | H14 | 178.6° | 177.7° |
| H5 | C14 | N15 | H7 | 60.3° | 65.8° |
| H6 | C14 | N15 | H7 | 59.7° | 54.2° |
| H7 | N15 | C16 | H9 | 59.7° | 65.8° |
| H7 | N15 | C16 | H10 | 60.2° | 54.2° |
| H9 | C16 | C17 | H11 | 58.7° | 59.1° |
| H9 | C16 | C17 | H12 | 61.4° | 179.2° |
| H10 | C16 | C17 | H11 | 178.6° | 60.9° |
| H10 | C16 | C17 | H12 | 58.6° | 59.1° |
| H11 | C17 | C18 | H13 | 58.3° | 62.5° |
| H11 | C17 | C18 | H14 | 178.7° | 57.8° |
| H12 | C17 | C18 | H13 | 61.7° | 57.5° |
| H12 | C17 | C18 | H14 | 58.6° | 177.8° |
| H15 | C19 | C20 | H16 | 0.2° | 0.0° |
| H17 | C22 | C23 | H18 | 0.0° | 0.3° |
