QKC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S02 | C01 | sing | 1.81Å | 1.82Å | |
| O03 | S02 | doub | 1.42Å | 1.46Å | |
| C05 | C04 | sing | 1.53Å | 1.45Å | |
| C06 | C05 | sing | 1.53Å | 1.45Å | |
| C07 | C06 | sing | 1.53Å | 1.54Å | |
| N08 | C07 | sing | 1.47Å | 1.53Å | |
| C10 | C09 | doub | 1.40Å | 1.41Å | Aromatic |
| C11 | C10 | sing | 1.47Å | 1.46Å | Aromatic |
| C12 | C11 | doub | 1.40Å | 1.38Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| F17 | C14 | sing | 1.35Å | 1.37Å | |
| C13 | C12 | sing | 1.39Å | 1.42Å | Aromatic |
| N18 | C12 | sing | 1.38Å | 1.36Å | Aromatic |
| C19 | N18 | sing | 1.37Å | 1.35Å | Aromatic |
| N20 | C19 | doub | 1.33Å | 1.35Å | Aromatic |
| C21 | N20 | sing | 1.32Å | 1.31Å | Aromatic |
| N22 | C21 | doub | 1.32Å | 1.33Å | Aromatic |
| C09 | N08 | sing | 1.38Å | 1.45Å | |
| C23 | N08 | sing | 1.47Å | 1.53Å | |
| C04 | S02 | sing | 1.81Å | 1.88Å | |
| O24 | S02 | doub | 1.42Å | 1.46Å | |
| C04 | C23 | sing | 1.53Å | 1.55Å | |
| C09 | N22 | sing | 1.33Å | 1.33Å | Aromatic |
| C10 | C19 | sing | 1.40Å | 1.38Å | Aromatic |
| C11 | C16 | sing | 1.39Å | 1.41Å | Aromatic |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | 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 | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| N18 | H181 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | S02 | O03 | 110.5° | 108.6° |
| C01 | S02 | C04 | 110.5° | 101.9° |
| C01 | S02 | O24 | 111.4° | 108.6° |
| S02 | C01 | H012 | 109.5° | 109.5° |
| S02 | C01 | H011 | 109.5° | 109.5° |
| S02 | C01 | H013 | 109.5° | 109.5° |
| O03 | S02 | C04 | 111.3° | 108.6° |
| O03 | S02 | O24 | 101.3° | 119.2° |
| C04 | C05 | C06 | 113.0° | 109.2° |
| C05 | C04 | S02 | 108.2° | 109.5° |
| C05 | C04 | C23 | 113.5° | 109.3° |
| C05 | C04 | H041 | 110.9° | 109.5° |
| C04 | C05 | H051 | 108.6° | 109.5° |
| C04 | C05 | H052 | 108.6° | 109.5° |
| C05 | C06 | C07 | 113.0° | 109.3° |
| C06 | C05 | H051 | 108.6° | 109.6° |
| C06 | C05 | H052 | 108.6° | 109.6° |
| C05 | C06 | H062 | 108.5° | 109.5° |
| C05 | C06 | H061 | 108.6° | 109.5° |
| C06 | C07 | N08 | 114.2° | 109.5° |
| C07 | C06 | H062 | 108.6° | 109.5° |
| C07 | C06 | H061 | 108.6° | 109.6° |
| C06 | C07 | H071 | 108.3° | 109.4° |
| C06 | C07 | H072 | 108.3° | 109.4° |
| C07 | N08 | C09 | 117.8° | 111.0° |
| C07 | N08 | C23 | 108.1° | 111.2° |
| N08 | C07 | H071 | 108.3° | 109.5° |
| N08 | C07 | H072 | 108.3° | 109.5° |
| C09 | C10 | C11 | 136.9° | 134.6° |
| C10 | C09 | N08 | 121.1° | 120.8° |
| C10 | C09 | N22 | 120.2° | 118.4° |
| C09 | C10 | C19 | 117.5° | 118.8° |
| C10 | C11 | C12 | 106.7° | 106.2° |
| C11 | C10 | C19 | 105.7° | 106.6° |
| C10 | C11 | C16 | 133.3° | 133.7° |
| C11 | C12 | C13 | 120.2° | 119.3° |
| C11 | C12 | N18 | 108.3° | 108.3° |
| C12 | C11 | C16 | 120.0° | 120.1° |
| C13 | C14 | C15 | 119.8° | 120.5° |
| C13 | C14 | F17 | 120.1° | 119.8° |
| C14 | C13 | C12 | 120.0° | 120.1° |
| C14 | C13 | H131 | 120.0° | 120.0° |
| C16 | C15 | C14 | 120.5° | 120.2° |
| C15 | C16 | C11 | 119.6° | 119.8° |
| C15 | C16 | H161 | 120.2° | 120.0° |
| C16 | C15 | H151 | 119.8° | 119.9° |
| C15 | C14 | F17 | 120.1° | 119.7° |
| C14 | C15 | H151 | 119.8° | 119.9° |
| C13 | C12 | N18 | 131.6° | 132.4° |
| C12 | C13 | H131 | 120.0° | 120.0° |
| C12 | N18 | C19 | 110.3° | 110.4° |
| C12 | N18 | H181 | 124.8° | 124.7° |
| N18 | C19 | N20 | 131.8° | 133.1° |
| N18 | C19 | C10 | 109.1° | 108.4° |
| C19 | N18 | H181 | 124.8° | 124.9° |
| C19 | N20 | C21 | 121.2° | 120.8° |
| N20 | C19 | C10 | 119.1° | 118.4° |
| N20 | C21 | N22 | 121.9° | 122.6° |
| N20 | C21 | H211 | 119.0° | 118.7° |
| C21 | N22 | C09 | 120.1° | 120.9° |
| N22 | C21 | H211 | 119.1° | 118.7° |
| C09 | N08 | C23 | 117.7° | 111.0° |
| N08 | C09 | N22 | 118.7° | 120.8° |
| N08 | C23 | C04 | 113.7° | 109.5° |
| N08 | C23 | H232 | 108.4° | 109.4° |
| N08 | C23 | H231 | 108.4° | 109.5° |
| C04 | S02 | O24 | 111.5° | 108.6° |
| S02 | C04 | C23 | 108.5° | 109.5° |
| S02 | C04 | H041 | 106.0° | 109.5° |
| C23 | C04 | H041 | 109.5° | 109.5° |
| C04 | C23 | H232 | 108.4° | 109.5° |
| C04 | C23 | H231 | 108.4° | 109.5° |
| C11 | C16 | H161 | 120.2° | 120.1° |
| H012 | C01 | H011 | 109.5° | 109.5° |
| H012 | C01 | H013 | 109.5° | 109.4° |
| H011 | C01 | H013 | 109.5° | 109.5° |
| H051 | C05 | H052 | 109.5° | 109.5° |
| H062 | C06 | H061 | 109.5° | 109.5° |
| H071 | C07 | H072 | 109.5° | 109.5° |
| H232 | C23 | H231 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | S02 | O03 | C04 | 123.3° | 110.1° |
| C01 | S02 | O03 | O24 | 118.1° | 125.0° |
| C01 | S02 | C04 | C05 | 87.3° | 55.2° |
| C01 | S02 | C04 | O24 | 124.5° | 114.5° |
| C01 | S02 | C04 | C23 | 149.1° | 175.0° |
| S02 | C01 | H012 | H011 | 120.0° | 120.0° |
| S02 | C01 | H012 | H013 | 120.0° | 119.9° |
| S02 | C01 | H011 | H013 | 120.0° | 120.0° |
| C01 | S02 | C04 | H041 | 31.6° | 64.9° |
| O03 | S02 | C04 | C05 | 149.4° | 169.7° |
| O03 | S02 | C04 | O24 | 112.3° | 131.0° |
| O03 | S02 | C04 | C23 | 25.8° | 70.5° |
| O03 | S02 | C01 | H012 | 180.0° | 174.5° |
| O03 | S02 | C01 | H011 | 60.0° | 65.5° |
| O03 | S02 | C01 | H013 | 60.0° | 54.5° |
| O03 | S02 | C04 | H041 | 91.6° | 49.6° |
| C04 | C05 | C06 | H051 | 120.5° | 120.0° |
| C04 | C05 | C06 | H052 | 120.5° | 119.9° |
| C04 | C05 | C06 | C07 | 52.7° | 57.6° |
| C05 | C04 | C23 | N08 | 51.6° | 59.1° |
| C05 | C04 | S02 | C23 | 123.6° | 119.8° |
| C05 | C04 | S02 | H041 | 118.9° | 120.1° |
| C05 | C04 | S02 | O24 | 37.2° | 59.3° |
| C05 | C04 | C23 | H041 | 124.5° | 120.0° |
| C04 | C05 | H051 | H052 | 118.4° | 120.1° |
| C04 | C05 | C06 | H062 | 173.2° | 62.3° |
| C04 | C05 | C06 | H061 | 67.9° | 177.6° |
| C05 | C04 | C23 | H232 | 172.2° | 60.9° |
| C05 | C04 | C23 | H231 | 69.1° | 179.2° |
| C05 | C06 | C07 | H062 | 120.5° | 119.9° |
| C05 | C06 | C07 | H061 | 120.5° | 120.0° |
| C05 | C06 | C07 | N08 | 52.1° | 59.2° |
| C06 | C05 | C04 | S02 | 122.7° | 62.3° |
| C06 | C05 | C04 | C23 | 2.2° | 57.6° |
| C06 | C05 | C04 | H041 | 121.5° | 177.6° |
| C06 | C05 | H051 | H052 | 118.4° | 120.2° |
| C05 | C06 | H062 | H061 | 118.4° | 120.1° |
| C05 | C06 | C07 | H071 | 68.6° | 179.2° |
| C05 | C06 | C07 | H072 | 172.8° | 60.9° |
| C06 | C07 | N08 | H071 | 120.7° | 120.0° |
| C06 | C07 | N08 | H072 | 120.7° | 120.0° |
| C06 | C07 | N08 | C09 | 137.0° | 174.2° |
| C06 | C07 | N08 | C23 | 0.6° | 61.8° |
| C07 | C06 | C05 | H051 | 67.9° | 177.6° |
| C07 | C06 | C05 | H052 | 173.2° | 62.3° |
| C07 | C06 | H062 | H061 | 118.4° | 120.2° |
| C06 | C07 | H071 | H072 | 117.8° | 119.9° |
| C07 | N08 | C09 | C10 | 71.0° | 74.5° |
| C07 | N08 | C09 | C23 | 132.4° | 124.2° |
| C07 | N08 | C23 | C04 | 49.9° | 61.7° |
| C07 | N08 | C09 | N22 | 108.6° | 105.5° |
| N08 | C07 | C06 | H062 | 172.6° | 60.7° |
| N08 | C07 | C06 | H061 | 68.4° | 179.1° |
| N08 | C07 | H071 | H072 | 117.8° | 120.0° |
| C07 | N08 | C23 | H232 | 170.5° | 58.3° |
| C07 | N08 | C23 | H231 | 70.7° | 178.2° |
| C09 | C10 | C11 | C19 | 179.9° | 179.9° |
| C09 | C10 | C11 | C12 | 180.0° | 179.9° |
| C09 | C10 | C19 | N18 | 180.0° | 179.8° |
| C09 | C10 | C19 | N20 | 0.0° | 0.0° |
| C10 | C09 | N22 | C21 | 0.1° | 0.0° |
| C10 | C09 | N08 | N22 | 179.5° | 180.0° |
| C10 | C09 | N08 | C23 | 156.7° | 161.3° |
| C09 | C10 | C11 | C16 | 0.1° | 0.5° |
| C10 | C11 | C12 | C16 | 180.0° | 179.5° |
| C10 | C11 | C16 | C15 | 179.8° | 179.9° |
| C10 | C11 | C12 | C13 | 180.0° | 180.0° |
| C10 | C11 | C12 | N18 | 0.1° | 0.2° |
| C11 | C10 | C19 | N18 | 0.0° | 0.2° |
| C11 | C10 | C19 | N20 | 179.9° | 180.0° |
| C11 | C10 | C09 | N08 | 0.3° | 0.1° |
| C11 | C10 | C09 | N22 | 179.8° | 180.0° |
| C10 | C11 | C16 | H161 | 0.2° | 0.4° |
| C11 | C12 | C13 | C14 | 0.0° | 0.3° |
| C12 | C11 | C16 | C15 | 0.2° | 0.5° |
| C11 | C12 | C13 | N18 | 179.9° | 179.7° |
| C11 | C12 | N18 | C19 | 0.1° | 0.3° |
| C12 | C11 | C10 | C19 | 0.1° | 0.0° |
| C12 | C11 | C16 | H161 | 179.8° | 179.7° |
| C11 | C12 | C13 | H131 | 180.0° | 179.7° |
| C11 | C12 | N18 | H181 | 179.9° | 180.0° |
| C13 | C14 | C15 | C16 | 0.4° | 0.0° |
| C13 | C14 | C15 | F17 | 179.8° | 180.0° |
| C14 | C13 | C12 | H131 | 180.0° | 180.0° |
| C14 | C13 | C12 | N18 | 179.9° | 180.0° |
| C13 | C14 | C15 | H151 | 179.6° | 180.0° |
| C16 | C15 | C14 | H151 | 180.0° | 180.0° |
| C16 | C15 | C14 | F17 | 179.8° | 180.0° |
| C15 | C16 | C11 | H161 | 180.0° | 179.8° |
| C15 | C14 | C13 | C12 | 0.2° | 0.0° |
| C14 | C15 | C16 | C11 | 0.4° | 0.2° |
| C14 | C15 | C16 | H161 | 179.6° | 180.0° |
| C15 | C14 | C13 | H131 | 179.8° | 180.0° |
| F17 | C14 | C13 | C12 | 180.0° | 180.0° |
| F17 | C14 | C15 | H151 | 0.2° | 0.0° |
| F17 | C14 | C13 | H131 | 0.0° | 0.0° |
| C13 | C12 | N18 | C19 | 180.0° | 179.9° |
| C13 | C12 | C11 | C16 | 0.0° | 0.5° |
| C13 | C12 | N18 | H181 | 0.0° | 0.3° |
| C12 | N18 | C19 | H181 | 180.0° | 179.6° |
| C12 | N18 | C19 | N20 | 180.0° | 179.9° |
| C12 | N18 | C19 | C10 | 0.0° | 0.4° |
| N18 | C12 | C11 | C16 | 179.9° | 179.7° |
| N18 | C12 | C13 | H131 | 0.1° | 0.0° |
| N18 | C19 | N20 | C10 | 180.0° | 179.8° |
| N18 | C19 | N20 | C21 | 179.9° | 179.8° |
| C19 | N20 | C21 | N22 | 0.0° | 0.0° |
| C19 | N20 | C21 | H211 | 180.0° | 180.0° |
| N20 | C19 | N18 | H181 | 0.0° | 0.2° |
| N20 | C21 | N22 | H211 | 180.0° | 180.0° |
| N20 | C21 | N22 | C09 | 0.1° | 0.0° |
| C21 | N20 | C19 | C10 | 0.1° | 0.0° |
| C21 | N22 | C09 | N08 | 179.7° | 180.0° |
| C09 | N08 | C23 | C04 | 173.5° | 174.2° |
| N08 | C09 | C10 | C19 | 179.6° | 180.0° |
| C09 | N08 | C07 | H071 | 102.3° | 54.2° |
| C09 | N08 | C07 | H072 | 16.3° | 65.8° |
| C09 | N08 | C23 | H232 | 52.9° | 65.8° |
| C09 | N08 | C23 | H231 | 65.8° | 54.1° |
| N08 | C23 | C04 | S02 | 68.8° | 60.8° |
| N08 | C23 | C04 | H232 | 120.6° | 120.0° |
| N08 | C23 | C04 | H231 | 120.6° | 120.1° |
| C23 | N08 | C09 | N22 | 23.8° | 18.7° |
| N08 | C23 | C04 | H041 | 176.0° | 179.1° |
| C23 | N08 | C07 | H071 | 121.2° | 178.3° |
| C23 | N08 | C07 | H072 | 120.2° | 58.3° |
| N08 | C23 | H232 | H231 | 118.1° | 119.9° |
| S02 | C04 | C23 | H041 | 115.2° | 120.1° |
| C04 | S02 | C01 | H012 | 56.3° | 60.0° |
| C04 | S02 | C01 | H011 | 176.3° | 180.0° |
| C04 | S02 | C01 | H013 | 63.7° | 60.0° |
| S02 | C04 | C05 | H051 | 2.2° | 57.7° |
| S02 | C04 | C05 | H052 | 116.8° | 177.8° |
| S02 | C04 | C23 | H232 | 51.8° | 179.2° |
| S02 | C04 | C23 | H231 | 170.6° | 59.3° |
| O24 | S02 | C04 | C23 | 86.4° | 60.5° |
| O24 | S02 | C01 | H012 | 68.2° | 54.5° |
| O24 | S02 | C01 | H011 | 51.8° | 65.5° |
| O24 | S02 | C01 | H013 | 171.8° | 174.5° |
| O24 | S02 | C04 | H041 | 156.1° | 179.4° |
| C23 | C04 | C05 | H051 | 118.3° | 177.6° |
| C23 | C04 | C05 | H052 | 122.7° | 62.3° |
| C04 | C23 | H232 | H231 | 118.1° | 120.0° |
| N22 | C09 | C10 | C19 | 0.1° | 0.0° |
| C09 | N22 | C21 | H211 | 179.9° | 180.0° |
| C19 | C10 | C11 | C16 | 180.0° | 179.4° |
| C10 | C19 | N18 | H181 | 180.0° | 180.0° |
| C11 | C16 | C15 | H151 | 179.7° | 179.7° |
| H161 | C16 | C15 | H151 | 0.4° | 0.0° |
| H012 | C01 | H011 | H013 | 120.0° | 120.0° |
| H041 | C04 | C05 | H051 | 118.0° | 62.4° |
| H041 | C04 | C05 | H052 | 1.0° | 57.7° |
| H041 | C04 | C23 | H232 | 63.4° | 59.1° |
| H041 | C04 | C23 | H231 | 55.4° | 60.8° |
| H051 | C05 | C06 | H062 | 52.6° | 57.7° |
| H051 | C05 | C06 | H061 | 171.6° | 62.4° |
| H052 | C05 | C06 | H062 | 66.3° | 177.8° |
| H052 | C05 | C06 | H061 | 52.7° | 57.7° |
| H062 | C06 | C07 | H071 | 51.9° | 59.3° |
| H062 | C06 | C07 | H072 | 66.7° | 179.2° |
| H061 | C06 | C07 | H071 | 170.9° | 60.9° |
| H061 | C06 | C07 | H072 | 52.3° | 59.1° |
