SKQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | C02 | doub | 1.21Å | 1.24Å | |
| C19 | C18 | sing | 1.53Å | 1.59Å | |
| C19 | C20 | sing | 1.53Å | 1.59Å | |
| C18 | C17 | sing | 1.53Å | 1.60Å | |
| C16 | C21 | sing | 1.53Å | 1.60Å | |
| C16 | C17 | sing | 1.53Å | 1.60Å | |
| C16 | N15 | sing | 1.47Å | 1.51Å | |
| C21 | C20 | sing | 1.53Å | 1.59Å | |
| C02 | N15 | sing | 1.33Å | 1.52Å | |
| C02 | C03 | sing | 1.51Å | 1.64Å | |
| N15 | C14 | sing | 1.46Å | 1.53Å | |
| C03 | N04 | sing | 1.47Å | 1.49Å | |
| C14 | C13 | sing | 1.53Å | 1.55Å | |
| N04 | C13 | sing | 1.47Å | 1.50Å | |
| N04 | C05 | sing | 1.39Å | 1.51Å | |
| C11 | C05 | sing | 1.41Å | 1.57Å | |
| C11 | N10 | doub | 1.30Å | 1.55Å | |
| C05 | C06 | doub | 1.38Å | 1.53Å | |
| N10 | N09 | sing | 1.40Å | 1.53Å | |
| C06 | CL1 | sing | 1.74Å | 1.86Å | |
| C06 | C08 | sing | 1.40Å | 1.56Å | |
| N09 | C08 | sing | 1.35Å | 1.55Å | |
| C08 | O12 | doub | 1.22Å | 1.24Å | |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C17 | H3 | sing | 1.09Å | 1.10Å | |
| C17 | H4 | sing | 1.09Å | 1.10Å | |
| C20 | H5 | sing | 1.09Å | 1.10Å | |
| C20 | H6 | sing | 1.09Å | 1.10Å | |
| C21 | H7 | sing | 1.09Å | 1.10Å | |
| C21 | H8 | sing | 1.09Å | 1.10Å | |
| C03 | H9 | sing | 1.09Å | 1.10Å | |
| C03 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H18 | sing | 1.09Å | 1.10Å | |
| N09 | H19 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | N15 | 121.5° | 118.5° |
| O01 | C02 | C03 | 121.3° | 118.5° |
| C18 | C19 | C20 | 105.8° | 109.5° |
| C19 | C18 | C17 | 111.5° | 109.5° |
| C19 | C18 | H15 | 109.0° | 109.5° |
| C19 | C18 | H16 | 109.0° | 109.4° |
| C18 | C19 | H17 | 110.4° | 109.4° |
| C18 | C19 | H18 | 110.4° | 109.5° |
| C19 | C20 | C21 | 107.9° | 109.5° |
| C19 | C20 | H5 | 109.9° | 109.5° |
| C19 | C20 | H6 | 109.9° | 109.4° |
| C20 | C19 | H17 | 110.4° | 109.5° |
| C20 | C19 | H18 | 110.4° | 109.5° |
| C18 | C17 | C16 | 115.8° | 109.5° |
| C18 | C17 | H3 | 107.9° | 109.5° |
| C18 | C17 | H4 | 107.9° | 109.4° |
| C17 | C18 | H15 | 108.9° | 109.5° |
| C17 | C18 | H16 | 108.9° | 109.5° |
| C21 | C16 | C17 | 116.0° | 109.5° |
| C21 | C16 | N15 | 105.4° | 109.4° |
| C16 | C21 | C20 | 112.6° | 109.5° |
| C16 | C21 | H7 | 108.7° | 109.5° |
| C16 | C21 | H8 | 108.7° | 109.4° |
| C21 | C16 | H14 | 109.2° | 109.5° |
| C17 | C16 | N15 | 106.6° | 109.5° |
| C16 | C17 | H3 | 107.9° | 109.5° |
| C16 | C17 | H4 | 107.9° | 109.5° |
| C17 | C16 | H14 | 109.2° | 109.5° |
| C16 | N15 | C02 | 122.3° | 117.7° |
| C16 | N15 | C14 | 123.0° | 117.7° |
| N15 | C16 | H14 | 110.4° | 109.5° |
| C21 | C20 | H5 | 109.9° | 109.5° |
| C21 | C20 | H6 | 109.9° | 109.5° |
| C20 | C21 | H7 | 108.7° | 109.5° |
| C20 | C21 | H8 | 108.7° | 109.5° |
| N15 | C02 | C03 | 117.2° | 123.0° |
| C02 | N15 | C14 | 114.7° | 124.6° |
| C02 | C03 | N04 | 118.0° | 108.8° |
| C02 | C03 | H9 | 107.3° | 109.6° |
| C02 | C03 | H10 | 107.3° | 109.5° |
| N15 | C14 | C13 | 110.0° | 110.7° |
| N15 | C14 | H12 | 109.3° | 109.3° |
| N15 | C14 | H13 | 109.3° | 109.2° |
| C03 | N04 | C13 | 114.2° | 117.3° |
| C03 | N04 | C05 | 121.5° | 121.3° |
| N04 | C03 | H9 | 107.3° | 109.7° |
| N04 | C03 | H10 | 107.3° | 109.6° |
| C14 | C13 | N04 | 110.9° | 108.2° |
| C14 | C13 | H1 | 109.1° | 109.7° |
| C14 | C13 | H2 | 109.2° | 109.7° |
| C13 | C14 | H12 | 109.3° | 109.2° |
| C13 | C14 | H13 | 109.3° | 109.2° |
| C13 | N04 | C05 | 124.2° | 121.3° |
| N04 | C13 | H1 | 109.1° | 109.7° |
| N04 | C13 | H2 | 109.1° | 109.7° |
| N04 | C05 | C11 | 117.8° | 120.3° |
| N04 | C05 | C06 | 122.7° | 120.3° |
| C05 | C11 | N10 | 120.6° | 120.4° |
| C11 | C05 | C06 | 119.5° | 119.4° |
| C05 | C11 | H11 | 119.7° | 119.7° |
| C11 | N10 | N09 | 119.8° | 121.0° |
| N10 | C11 | H11 | 119.7° | 119.8° |
| C05 | C06 | CL1 | 123.5° | 120.5° |
| C05 | C06 | C08 | 119.5° | 119.1° |
| N10 | N09 | C08 | 119.7° | 120.6° |
| N10 | N09 | H19 | 120.1° | 119.7° |
| CL1 | C06 | C08 | 117.0° | 120.5° |
| C06 | C08 | N09 | 120.9° | 119.5° |
| C06 | C08 | O12 | 118.9° | 120.2° |
| N09 | C08 | O12 | 120.3° | 120.2° |
| C08 | N09 | H19 | 120.1° | 119.7° |
| H1 | C13 | H2 | 109.5° | 109.7° |
| H3 | C17 | H4 | 109.5° | 109.5° |
| H5 | C20 | H6 | 109.5° | 109.5° |
| H7 | C21 | H8 | 109.5° | 109.5° |
| H9 | C03 | H10 | 109.4° | 109.7° |
| H12 | C14 | H13 | 109.5° | 109.2° |
| H15 | C18 | H16 | 109.5° | 109.4° |
| H17 | C19 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | N15 | C16 | 1.2° | 4.3° |
| O01 | C02 | N15 | C03 | 179.6° | 179.9° |
| O01 | C02 | N15 | C14 | 179.9° | 175.6° |
| O01 | C02 | C03 | N04 | 160.3° | 167.2° |
| O01 | C02 | C03 | H9 | 39.0° | 72.9° |
| O01 | C02 | C03 | H10 | 78.5° | 47.4° |
| C18 | C19 | C20 | H17 | 119.4° | 120.0° |
| C18 | C19 | C20 | H18 | 119.4° | 120.0° |
| C19 | C18 | C17 | H15 | 120.3° | 120.0° |
| C19 | C18 | C17 | H16 | 120.3° | 120.0° |
| C19 | C18 | C17 | C16 | 1.6° | 60.0° |
| C18 | C19 | C20 | C21 | 77.2° | 60.0° |
| C19 | C18 | C17 | H3 | 119.3° | 180.0° |
| C19 | C18 | C17 | H4 | 122.6° | 60.0° |
| C18 | C19 | C20 | H5 | 163.1° | 180.0° |
| C18 | C19 | C20 | H6 | 42.6° | 60.0° |
| C19 | C18 | H15 | H16 | 119.1° | 119.9° |
| C18 | C19 | H17 | H18 | 121.7° | 120.0° |
| C20 | C19 | C18 | C17 | 53.8° | 60.0° |
| C19 | C20 | C21 | C16 | 40.0° | 60.0° |
| C19 | C20 | C21 | H5 | 119.8° | 120.0° |
| C19 | C20 | C21 | H6 | 119.8° | 120.0° |
| C19 | C20 | H5 | H6 | 120.7° | 120.0° |
| C19 | C20 | C21 | H7 | 160.4° | 180.0° |
| C19 | C20 | C21 | H8 | 80.5° | 60.0° |
| C20 | C19 | C18 | H15 | 66.5° | 60.1° |
| C20 | C19 | C18 | H16 | 174.1° | 180.0° |
| C20 | C19 | H17 | H18 | 121.7° | 120.0° |
| C18 | C17 | C16 | C21 | 38.1° | 60.0° |
| C18 | C17 | C16 | H3 | 120.9° | 120.0° |
| C18 | C17 | C16 | H4 | 120.9° | 119.9° |
| C18 | C17 | C16 | N15 | 155.1° | 180.0° |
| C18 | C17 | H3 | H4 | 117.1° | 119.9° |
| C18 | C17 | C16 | H14 | 85.7° | 60.0° |
| C17 | C18 | H15 | H16 | 119.0° | 120.0° |
| C17 | C18 | C19 | H17 | 65.6° | 60.0° |
| C17 | C18 | C19 | H18 | 173.2° | 180.0° |
| C21 | C16 | C17 | N15 | 117.0° | 120.0° |
| C21 | C16 | C17 | H14 | 123.8° | 120.0° |
| C21 | C16 | N15 | H14 | 117.8° | 119.9° |
| C16 | C21 | C20 | H7 | 120.5° | 120.1° |
| C16 | C21 | C20 | H8 | 120.4° | 119.9° |
| C21 | C16 | N15 | C02 | 123.9° | 60.0° |
| C21 | C16 | N15 | C14 | 54.7° | 120.0° |
| C21 | C16 | C17 | H3 | 82.9° | 180.0° |
| C21 | C16 | C17 | H4 | 159.0° | 59.9° |
| C16 | C21 | C20 | H5 | 159.7° | 180.0° |
| C16 | C21 | C20 | H6 | 79.8° | 60.0° |
| C16 | C21 | H7 | H8 | 118.6° | 120.0° |
| C17 | C16 | N15 | H14 | 118.4° | 120.0° |
| C17 | C16 | C21 | C20 | 15.7° | 60.0° |
| C17 | C16 | N15 | C02 | 112.2° | 60.0° |
| C17 | C16 | N15 | C14 | 69.1° | 119.9° |
| C16 | C17 | H3 | H4 | 117.1° | 120.1° |
| C17 | C16 | C21 | H7 | 104.7° | 180.0° |
| C17 | C16 | C21 | H8 | 136.2° | 60.0° |
| C16 | C17 | C18 | H15 | 122.0° | 60.0° |
| C16 | C17 | C18 | H16 | 118.7° | 180.0° |
| N15 | C16 | C21 | C20 | 133.4° | 180.0° |
| C16 | N15 | C02 | C14 | 178.8° | 180.0° |
| C16 | N15 | C02 | C03 | 179.2° | 175.7° |
| C16 | N15 | C14 | C13 | 138.9° | 158.2° |
| N15 | C16 | C17 | H3 | 34.1° | 60.0° |
| N15 | C16 | C17 | H4 | 84.0° | 60.0° |
| N15 | C16 | C21 | H7 | 12.9° | 60.0° |
| N15 | C16 | C21 | H8 | 106.2° | 60.0° |
| C16 | N15 | C14 | H12 | 101.0° | 37.8° |
| C16 | N15 | C14 | H13 | 18.8° | 81.6° |
| C21 | C20 | H5 | H6 | 120.7° | 120.0° |
| C20 | C21 | H7 | H8 | 118.6° | 120.0° |
| C20 | C21 | C16 | H14 | 108.0° | 60.1° |
| C21 | C20 | C19 | H17 | 42.2° | 60.0° |
| C21 | C20 | C19 | H18 | 163.4° | 180.0° |
| N15 | C02 | C03 | N04 | 19.4° | 12.7° |
| C02 | N15 | C14 | C13 | 42.3° | 21.8° |
| N15 | C02 | C03 | H9 | 140.6° | 107.2° |
| N15 | C02 | C03 | H10 | 101.9° | 132.5° |
| C02 | N15 | C14 | H12 | 77.8° | 142.2° |
| C02 | N15 | C14 | H13 | 162.4° | 98.4° |
| C02 | N15 | C16 | H14 | 6.2° | 180.0° |
| C03 | C02 | N15 | C14 | 0.4° | 4.3° |
| C02 | C03 | N04 | H9 | 121.2° | 119.8° |
| C02 | C03 | N04 | H10 | 121.2° | 119.8° |
| C02 | C03 | N04 | C13 | 5.9° | 42.7° |
| C02 | C03 | N04 | C05 | 176.3° | 137.3° |
| C02 | C03 | H9 | H10 | 116.1° | 120.2° |
| N15 | C14 | C13 | H12 | 120.1° | 120.4° |
| N15 | C14 | C13 | H13 | 120.1° | 120.2° |
| N15 | C14 | C13 | N04 | 69.7° | 46.7° |
| N15 | C14 | C13 | H1 | 170.1° | 166.4° |
| N15 | C14 | C13 | H2 | 50.5° | 73.0° |
| N15 | C14 | H12 | H13 | 119.7° | 119.4° |
| C14 | N15 | C16 | H14 | 172.5° | 0.1° |
| C03 | N04 | C13 | C14 | 49.2° | 61.5° |
| C03 | N04 | C13 | C05 | 177.8° | 180.0° |
| C03 | N04 | C05 | C11 | 35.5° | 63.4° |
| C03 | N04 | C05 | C06 | 145.1° | 116.3° |
| C03 | N04 | C13 | H1 | 169.4° | 178.8° |
| C03 | N04 | C13 | H2 | 71.1° | 58.2° |
| N04 | C03 | H9 | H10 | 116.1° | 120.4° |
| C14 | C13 | N04 | H1 | 120.2° | 119.7° |
| C14 | C13 | N04 | H2 | 120.2° | 119.7° |
| C14 | C13 | N04 | C05 | 133.0° | 118.5° |
| C14 | C13 | H1 | H2 | 119.4° | 120.6° |
| C13 | C14 | H12 | H13 | 119.8° | 119.3° |
| C13 | N04 | C05 | C11 | 142.1° | 116.6° |
| C13 | N04 | C05 | C06 | 37.3° | 63.7° |
| N04 | C13 | H1 | H2 | 119.3° | 120.6° |
| C13 | N04 | C03 | H9 | 115.4° | 77.1° |
| C13 | N04 | C03 | H10 | 127.1° | 162.5° |
| N04 | C13 | C14 | H12 | 50.4° | 167.1° |
| N04 | C13 | C14 | H13 | 170.3° | 73.6° |
| N04 | C05 | C11 | C06 | 179.4° | 179.7° |
| N04 | C05 | C11 | N10 | 179.4° | 179.8° |
| N04 | C05 | C06 | CL1 | 0.6° | 0.3° |
| N04 | C05 | C06 | C08 | 179.2° | 179.7° |
| C05 | N04 | C13 | H1 | 12.8° | 1.2° |
| C05 | N04 | C13 | H2 | 106.7° | 121.8° |
| C05 | N04 | C03 | H9 | 62.5° | 102.9° |
| C05 | N04 | C03 | H10 | 55.1° | 17.5° |
| N04 | C05 | C11 | H11 | 0.6° | 0.3° |
| C05 | C11 | N10 | H11 | 180.0° | 179.9° |
| C05 | C11 | N10 | N09 | 0.1° | 0.1° |
| C11 | C05 | C06 | CL1 | 180.0° | 180.0° |
| C11 | C05 | C06 | C08 | 0.2° | 0.0° |
| N10 | C11 | C05 | C06 | 0.0° | 0.1° |
| C11 | N10 | N09 | C08 | 0.3° | 0.0° |
| C11 | N10 | N09 | H19 | 179.7° | 180.0° |
| C05 | C06 | CL1 | C08 | 179.8° | 180.0° |
| C05 | C06 | C08 | N09 | 0.4° | 0.0° |
| C05 | C06 | C08 | O12 | 179.6° | 180.0° |
| C06 | C05 | C11 | H11 | 179.9° | 180.0° |
| N10 | N09 | C08 | C06 | 0.5° | 0.0° |
| N10 | N09 | C08 | H19 | 180.0° | 179.9° |
| N10 | N09 | C08 | O12 | 179.6° | 179.9° |
| N09 | N10 | C11 | H11 | 179.9° | 180.0° |
| CL1 | C06 | C08 | N09 | 179.8° | 180.0° |
| CL1 | C06 | C08 | O12 | 0.7° | 0.0° |
| C06 | C08 | N09 | O12 | 179.1° | 179.9° |
| C06 | C08 | N09 | H19 | 179.5° | 179.9° |
| O12 | C08 | N09 | H19 | 0.4° | 0.0° |
| H1 | C13 | C14 | H12 | 69.8° | 73.2° |
| H1 | C13 | C14 | H13 | 50.1° | 46.2° |
| H2 | C13 | C14 | H12 | 170.6° | 47.4° |
| H2 | C13 | C14 | H13 | 69.5° | 166.7° |
| H3 | C17 | C16 | H14 | 153.3° | 60.0° |
| H3 | C17 | C18 | H15 | 1.0° | 60.0° |
| H3 | C17 | C18 | H16 | 120.4° | 60.0° |
| H4 | C17 | C16 | H14 | 35.2° | 180.0° |
| H4 | C17 | C18 | H15 | 117.1° | 180.0° |
| H4 | C17 | C18 | H16 | 2.3° | 60.0° |
| H5 | C20 | C21 | H7 | 79.8° | 60.0° |
| H5 | C20 | C21 | H8 | 39.3° | 60.0° |
| H5 | C20 | C19 | H17 | 77.5° | 60.0° |
| H5 | C20 | C19 | H18 | 43.7° | 60.0° |
| H6 | C20 | C21 | H7 | 40.7° | 60.0° |
| H6 | C20 | C21 | H8 | 159.8° | 180.0° |
| H6 | C20 | C19 | H17 | 162.0° | 180.0° |
| H6 | C20 | C19 | H18 | 76.8° | 60.0° |
| H7 | C21 | C16 | H14 | 131.5° | 59.9° |
| H8 | C21 | C16 | H14 | 12.4° | 180.0° |
| H15 | C18 | C19 | H17 | 174.1° | 180.0° |
| H15 | C18 | C19 | H18 | 52.9° | 60.0° |
| H16 | C18 | C19 | H17 | 54.7° | 60.0° |
| H16 | C18 | C19 | H18 | 66.5° | 60.0° |
