QK6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | O01 | doub | 1.21Å | 1.26Å | |
| C04 | C03 | sing | 1.53Å | 1.53Å | |
| C05 | C04 | sing | 1.53Å | 1.54Å | |
| N06 | C05 | sing | 1.47Å | 1.48Å | |
| C08 | C07 | sing | 1.40Å | 1.41Å | Aromatic |
| C09 | C08 | sing | 1.47Å | 1.43Å | Aromatic |
| C10 | C09 | doub | 1.40Å | 1.38Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| F15 | C12 | sing | 1.35Å | 1.36Å | |
| C11 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| N16 | C10 | sing | 1.39Å | 1.34Å | Aromatic |
| C17 | N16 | sing | 1.37Å | 1.33Å | Aromatic |
| N18 | C17 | sing | 1.33Å | 1.34Å | Aromatic |
| C19 | N18 | doub | 1.31Å | 1.32Å | Aromatic |
| N20 | C19 | sing | 1.32Å | 1.32Å | Aromatic |
| C07 | N06 | sing | 1.38Å | 1.44Å | |
| C21 | N06 | sing | 1.47Å | 1.42Å | |
| C22 | C21 | sing | 1.53Å | 1.46Å | |
| O23 | C22 | sing | 1.43Å | 1.43Å | |
| C03 | C02 | sing | 1.51Å | 1.53Å | |
| O24 | C02 | sing | 1.34Å | 1.26Å | |
| C04 | O23 | sing | 1.43Å | 1.42Å | |
| C07 | N20 | doub | 1.33Å | 1.33Å | Aromatic |
| C08 | C17 | doub | 1.40Å | 1.38Å | Aromatic |
| C09 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C05 | H052 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| N16 | H161 | sing | 0.97Å | 1.00Å | |
| O24 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | C03 | 120.0° | 120.0° |
| O01 | C02 | O24 | 119.3° | 120.0° |
| C03 | C04 | C05 | 111.1° | 109.5° |
| C04 | C03 | C02 | 112.0° | 109.5° |
| C03 | C04 | O23 | 109.1° | 109.5° |
| C04 | C03 | H031 | 108.8° | 109.5° |
| C04 | C03 | H032 | 108.8° | 109.5° |
| C03 | C04 | H041 | 107.7° | 109.5° |
| C04 | C05 | N06 | 108.0° | 109.2° |
| C05 | C04 | O23 | 111.9° | 109.2° |
| C05 | C04 | H041 | 107.7° | 109.6° |
| C04 | C05 | H051 | 109.8° | 109.5° |
| C04 | C05 | H052 | 109.8° | 109.5° |
| C05 | N06 | C07 | 116.0° | 111.0° |
| C05 | N06 | C21 | 112.8° | 110.7° |
| N06 | C05 | H051 | 109.8° | 109.5° |
| N06 | C05 | H052 | 109.9° | 109.5° |
| C07 | C08 | C09 | 137.9° | 134.6° |
| C08 | C07 | N06 | 120.2° | 120.8° |
| C08 | C07 | N20 | 121.3° | 118.4° |
| C07 | C08 | C17 | 116.2° | 118.8° |
| C08 | C09 | C10 | 106.2° | 106.3° |
| C09 | C08 | C17 | 105.9° | 106.6° |
| C08 | C09 | C14 | 134.8° | 133.8° |
| C09 | C10 | C11 | 120.6° | 119.4° |
| C09 | C10 | N16 | 108.3° | 108.3° |
| C10 | C09 | C14 | 119.0° | 120.0° |
| C11 | C12 | C13 | 119.4° | 120.5° |
| C11 | C12 | F15 | 120.1° | 119.8° |
| C12 | C11 | C10 | 120.4° | 120.0° |
| C12 | C11 | H111 | 119.8° | 120.0° |
| C14 | C13 | C12 | 120.4° | 120.2° |
| C13 | C14 | C09 | 120.1° | 119.8° |
| C13 | C14 | H141 | 119.9° | 120.1° |
| C14 | C13 | H131 | 119.8° | 119.8° |
| C13 | C12 | F15 | 120.6° | 119.7° |
| C12 | C13 | H131 | 119.8° | 119.9° |
| C11 | C10 | N16 | 131.1° | 132.4° |
| C10 | C11 | H111 | 119.8° | 120.0° |
| C10 | N16 | C17 | 110.9° | 110.5° |
| C10 | N16 | H161 | 124.6° | 124.7° |
| N16 | C17 | N18 | 131.7° | 133.2° |
| N16 | C17 | C08 | 108.7° | 108.4° |
| C17 | N16 | H161 | 124.6° | 124.8° |
| C17 | N18 | C19 | 121.9° | 120.8° |
| N18 | C17 | C08 | 119.6° | 118.4° |
| N18 | C19 | N20 | 121.1° | 122.7° |
| N18 | C19 | H191 | 119.5° | 118.7° |
| C19 | N20 | C07 | 120.0° | 120.9° |
| N20 | C19 | H191 | 119.5° | 118.6° |
| C07 | N06 | C21 | 119.1° | 111.0° |
| N06 | C07 | N20 | 118.5° | 120.8° |
| N06 | C21 | C22 | 108.1° | 109.2° |
| N06 | C21 | H211 | 109.8° | 109.5° |
| N06 | C21 | H212 | 109.8° | 109.5° |
| C21 | C22 | O23 | 108.2° | 109.3° |
| C22 | C21 | H211 | 109.8° | 109.5° |
| C22 | C21 | H212 | 109.8° | 109.5° |
| C21 | C22 | H222 | 109.8° | 109.5° |
| C21 | C22 | H221 | 109.8° | 109.5° |
| C22 | O23 | C04 | 113.7° | 113.7° |
| O23 | C22 | H222 | 109.8° | 109.5° |
| O23 | C22 | H221 | 109.8° | 109.5° |
| C03 | C02 | O24 | 120.6° | 120.0° |
| C02 | C03 | H031 | 108.9° | 109.5° |
| C02 | C03 | H032 | 108.8° | 109.5° |
| C02 | O24 | H1 | 109.5° | 117.0° |
| O23 | C04 | H041 | 109.1° | 109.5° |
| C09 | C14 | H141 | 119.9° | 120.0° |
| H031 | C03 | H032 | 109.5° | 109.4° |
| H051 | C05 | H052 | 109.5° | 109.6° |
| H211 | C21 | H212 | 109.5° | 109.5° |
| H222 | C22 | H221 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C03 | C04 | 163.7° | 0.0° |
| O01 | C02 | C03 | O24 | 179.5° | 180.0° |
| O01 | C02 | C03 | H031 | 43.4° | 120.0° |
| O01 | C02 | C03 | H032 | 75.9° | 120.1° |
| O01 | C02 | O24 | H1 | 0.0° | 0.0° |
| C03 | C04 | C05 | O23 | 122.3° | 119.9° |
| C03 | C04 | C05 | H041 | 117.8° | 120.1° |
| C03 | C04 | C05 | N06 | 169.3° | 176.8° |
| C03 | C04 | O23 | C22 | 176.2° | 178.6° |
| C04 | C03 | C02 | H031 | 120.4° | 120.0° |
| C04 | C03 | C02 | H032 | 120.4° | 120.1° |
| C04 | C03 | C02 | O24 | 16.8° | 180.0° |
| C03 | C04 | O23 | H041 | 117.5° | 120.1° |
| C04 | C03 | H031 | H032 | 118.8° | 120.0° |
| C03 | C04 | C05 | H051 | 49.6° | 56.8° |
| C03 | C04 | C05 | H052 | 70.9° | 63.3° |
| C04 | C05 | N06 | H051 | 119.8° | 120.0° |
| C04 | C05 | N06 | H052 | 119.8° | 119.9° |
| C04 | C05 | N06 | C07 | 163.6° | 177.6° |
| C04 | C05 | N06 | C21 | 54.1° | 58.7° |
| C05 | C04 | O23 | C22 | 52.8° | 58.7° |
| C05 | C04 | C03 | C02 | 129.3° | 175.2° |
| C05 | C04 | O23 | H041 | 119.1° | 120.0° |
| C05 | C04 | C03 | H031 | 8.9° | 64.8° |
| C05 | C04 | C03 | H032 | 110.3° | 55.2° |
| C04 | C05 | H051 | H052 | 120.6° | 120.1° |
| C05 | N06 | C07 | C08 | 160.3° | 117.8° |
| C05 | N06 | C07 | C21 | 139.8° | 123.6° |
| C05 | N06 | C21 | C22 | 63.8° | 58.6° |
| N06 | C05 | C04 | O23 | 47.1° | 56.9° |
| C05 | N06 | C07 | N20 | 17.0° | 61.7° |
| N06 | C05 | C04 | H041 | 72.9° | 63.1° |
| N06 | C05 | H051 | H052 | 120.7° | 120.1° |
| C05 | N06 | C21 | H211 | 56.0° | 178.6° |
| C05 | N06 | C21 | H212 | 176.4° | 61.4° |
| C07 | C08 | C09 | C17 | 179.3° | 180.0° |
| C07 | C08 | C09 | C10 | 179.1° | 180.0° |
| C07 | C08 | C17 | N16 | 179.3° | 180.0° |
| C07 | C08 | C17 | N18 | 0.5° | 0.3° |
| C08 | C07 | N20 | C19 | 1.7° | 0.5° |
| C08 | C07 | N06 | N20 | 177.4° | 179.5° |
| C08 | C07 | N06 | C21 | 59.8° | 118.6° |
| C07 | C08 | C09 | C14 | 0.8° | 0.0° |
| C08 | C09 | C10 | C14 | 179.9° | 180.0° |
| C08 | C09 | C14 | C13 | 179.9° | 180.0° |
| C08 | C09 | C10 | C11 | 179.7° | 180.0° |
| C08 | C09 | C10 | N16 | 0.1° | 0.1° |
| C09 | C08 | C17 | N16 | 0.2° | 0.0° |
| C09 | C08 | C17 | N18 | 179.9° | 179.7° |
| C09 | C08 | C07 | N06 | 2.0° | 0.3° |
| C09 | C08 | C07 | N20 | 179.3° | 179.9° |
| C08 | C09 | C14 | H141 | 0.1° | 0.0° |
| C09 | C10 | C11 | C12 | 0.2° | 0.0° |
| C10 | C09 | C14 | C13 | 0.0° | 0.0° |
| C09 | C10 | C11 | N16 | 179.8° | 179.9° |
| C09 | C10 | N16 | C17 | 0.1° | 0.1° |
| C10 | C09 | C08 | C17 | 0.2° | 0.0° |
| C10 | C09 | C14 | H141 | 180.0° | 180.0° |
| C09 | C10 | C11 | H111 | 179.9° | 180.0° |
| C09 | C10 | N16 | H161 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.2° | 0.0° |
| C11 | C12 | C13 | F15 | 179.8° | 180.0° |
| C12 | C11 | C10 | H111 | 180.0° | 180.0° |
| C12 | C11 | C10 | N16 | 179.9° | 179.9° |
| C11 | C12 | C13 | H131 | 179.8° | 180.0° |
| C14 | C13 | C12 | H131 | 180.0° | 180.0° |
| C14 | C13 | C12 | F15 | 179.9° | 180.0° |
| C13 | C14 | C09 | H141 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 0.0° | 0.0° |
| C12 | C13 | C14 | C09 | 0.2° | 0.0° |
| C12 | C13 | C14 | H141 | 179.8° | 180.0° |
| C13 | C12 | C11 | H111 | 179.9° | 180.0° |
| F15 | C12 | C11 | C10 | 179.9° | 180.0° |
| F15 | C12 | C13 | H131 | 0.0° | 0.0° |
| F15 | C12 | C11 | H111 | 0.1° | 0.0° |
| C11 | C10 | N16 | C17 | 179.8° | 180.0° |
| C11 | C10 | C09 | C14 | 0.2° | 0.0° |
| C11 | C10 | N16 | H161 | 0.2° | 0.1° |
| C10 | N16 | C17 | H161 | 180.0° | 179.9° |
| C10 | N16 | C17 | N18 | 179.9° | 179.7° |
| C10 | N16 | C17 | C08 | 0.2° | 0.0° |
| N16 | C10 | C09 | C14 | 180.0° | 180.0° |
| N16 | C10 | C11 | H111 | 0.1° | 0.1° |
| N16 | C17 | N18 | C08 | 179.7° | 179.6° |
| N16 | C17 | N18 | C19 | 180.0° | 180.0° |
| C17 | N18 | C19 | N20 | 0.2° | 0.0° |
| C17 | N18 | C19 | H191 | 179.8° | 179.9° |
| N18 | C17 | N16 | H161 | 0.2° | 0.4° |
| N18 | C19 | N20 | H191 | 180.0° | 179.9° |
| N18 | C19 | N20 | C07 | 0.9° | 0.5° |
| C19 | N18 | C17 | C08 | 0.3° | 0.4° |
| C19 | N20 | C07 | N06 | 179.0° | 180.0° |
| C07 | N06 | C21 | C22 | 155.2° | 177.6° |
| N06 | C07 | C08 | C17 | 178.8° | 179.7° |
| C07 | N06 | C05 | H051 | 76.7° | 62.5° |
| C07 | N06 | C05 | H052 | 43.8° | 57.7° |
| C07 | N06 | C21 | H211 | 85.0° | 57.7° |
| C07 | N06 | C21 | H212 | 35.4° | 62.4° |
| N06 | C21 | C22 | H211 | 119.8° | 120.0° |
| N06 | C21 | C22 | H212 | 119.8° | 119.9° |
| N06 | C21 | C22 | O23 | 63.9° | 56.8° |
| C21 | N06 | C07 | N20 | 122.8° | 61.9° |
| C21 | N06 | C05 | H051 | 65.6° | 61.3° |
| C21 | N06 | C05 | H052 | 173.9° | 178.6° |
| N06 | C21 | H211 | H212 | 120.6° | 120.1° |
| N06 | C21 | C22 | H222 | 176.4° | 176.8° |
| N06 | C21 | C22 | H221 | 55.9° | 63.1° |
| C21 | C22 | O23 | H222 | 119.8° | 120.0° |
| C21 | C22 | O23 | H221 | 119.8° | 119.9° |
| C21 | C22 | O23 | C04 | 60.4° | 58.7° |
| C22 | C21 | H211 | H212 | 120.6° | 120.1° |
| C21 | C22 | H222 | H221 | 120.6° | 120.1° |
| C22 | O23 | C04 | H041 | 66.3° | 61.3° |
| O23 | C22 | C21 | H211 | 55.9° | 176.8° |
| O23 | C22 | C21 | H212 | 176.3° | 63.1° |
| O23 | C22 | H222 | H221 | 120.6° | 120.1° |
| C02 | C03 | C04 | O23 | 106.8° | 65.0° |
| C02 | C03 | H031 | H032 | 118.9° | 119.9° |
| C02 | C03 | C04 | H041 | 11.6° | 55.1° |
| C03 | C02 | O24 | H1 | 179.5° | 180.0° |
| O24 | C02 | C03 | H031 | 137.1° | 60.0° |
| O24 | C02 | C03 | H032 | 103.6° | 59.9° |
| O23 | C04 | C03 | H031 | 132.8° | 55.0° |
| O23 | C04 | C03 | H032 | 13.6° | 175.0° |
| O23 | C04 | C05 | H051 | 72.7° | 63.0° |
| O23 | C04 | C05 | H052 | 166.8° | 176.8° |
| C04 | O23 | C22 | H222 | 179.8° | 178.6° |
| C04 | O23 | C22 | H221 | 59.4° | 61.3° |
| N20 | C07 | C08 | C17 | 1.5° | 0.1° |
| C07 | N20 | C19 | H191 | 179.1° | 179.7° |
| C17 | C08 | C09 | C14 | 179.9° | 180.0° |
| C08 | C17 | N16 | H161 | 179.9° | 179.9° |
| C09 | C14 | C13 | H131 | 179.8° | 180.0° |
| H141 | C14 | C13 | H131 | 0.2° | 0.0° |
| H031 | C03 | C04 | H041 | 108.8° | 175.1° |
| H032 | C03 | C04 | H041 | 132.0° | 64.9° |
| H041 | C04 | C05 | H051 | 167.3° | 177.0° |
| H041 | C04 | C05 | H052 | 46.9° | 56.8° |
| H211 | C21 | C22 | H222 | 63.9° | 63.2° |
| H211 | C21 | C22 | H221 | 175.7° | 56.8° |
| H212 | C21 | C22 | H222 | 56.6° | 56.9° |
| H212 | C21 | C22 | H221 | 63.9° | 176.9° |
