QYC
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 | 1.54Å | 1.49Å | |
| C05 | C04 | sing | 1.51Å | 1.57Å | |
| C06 | C05 | doub | 1.39Å | 1.39Å | Aromatic |
| O07 | C06 | sing | 1.36Å | 1.41Å | |
| C08 | C06 | sing | 1.39Å | 1.40Å | Aromatic |
| C09 | C08 | doub | 1.38Å | 1.41Å | Aromatic |
| C10 | C09 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.51Å | 1.54Å | |
| N13 | C12 | sing | 1.46Å | 1.45Å | |
| C14 | N13 | sing | 1.35Å | 1.46Å | |
| C16 | C15 | doub | 1.40Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C17 | doub | 1.39Å | 1.38Å | Aromatic |
| C20 | N19 | sing | 1.35Å | 1.46Å | |
| C22 | N21 | sing | 1.46Å | 1.46Å | |
| C23 | C22 | sing | 1.53Å | 1.52Å | |
| C24 | C23 | sing | 1.53Å | 1.53Å | |
| N21 | C20 | sing | 1.35Å | 1.45Å | |
| O25 | C20 | doub | 1.22Å | 1.19Å | |
| N19 | C18 | sing | 1.39Å | 1.45Å | |
| C26 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C27 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.48Å | 1.55Å | |
| O28 | C14 | doub | 1.22Å | 1.19Å | |
| C03 | C02 | sing | 1.51Å | 1.55Å | |
| O29 | C02 | sing | 1.34Å | 1.26Å | |
| C03 | C12 | sing | 1.54Å | 1.49Å | |
| C05 | C11 | sing | 1.38Å | 1.41Å | Aromatic |
| C15 | C27 | sing | 1.40Å | 1.39Å | Aromatic |
| C22 | C24 | sing | 1.53Å | 1.53Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C26 | H261 | sing | 1.08Å | 1.08Å | |
| C27 | H271 | sing | 1.08Å | 1.08Å | |
| N13 | H131 | sing | 0.97Å | 1.00Å | |
| N19 | H191 | sing | 0.97Å | 1.00Å | |
| N21 | H211 | sing | 0.97Å | 1.00Å | |
| O07 | H071 | sing | 0.97Å | 0.95Å | |
| O29 | 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 | O29 | 119.5° | 120.0° |
| C03 | C04 | C05 | 103.3° | 105.2° |
| C04 | C03 | C02 | 111.3° | 110.9° |
| C04 | C03 | C12 | 104.0° | 102.4° |
| C04 | C03 | H031 | 110.5° | 111.0° |
| C03 | C04 | H042 | 111.0° | 110.3° |
| C03 | C04 | H041 | 111.0° | 110.3° |
| C04 | C05 | C06 | 131.5° | 130.4° |
| C04 | C05 | C11 | 108.1° | 109.7° |
| C05 | C04 | H042 | 111.0° | 110.3° |
| C05 | C04 | H041 | 111.0° | 110.3° |
| C05 | C06 | O07 | 118.6° | 119.9° |
| C05 | C06 | C08 | 119.8° | 120.1° |
| C06 | C05 | C11 | 120.3° | 119.8° |
| O07 | C06 | C08 | 121.6° | 120.0° |
| C06 | O07 | H071 | 109.5° | 114.0° |
| C06 | C08 | C09 | 120.0° | 119.9° |
| C06 | C08 | H081 | 120.0° | 120.0° |
| C08 | C09 | C10 | 120.1° | 120.0° |
| C09 | C08 | H081 | 120.0° | 120.1° |
| C08 | C09 | H091 | 120.0° | 120.0° |
| C09 | C10 | C11 | 119.9° | 120.3° |
| C09 | C10 | H101 | 120.0° | 119.8° |
| C10 | C09 | H091 | 119.9° | 120.0° |
| C10 | C11 | C12 | 133.3° | 130.4° |
| C10 | C11 | C05 | 119.9° | 119.8° |
| C11 | C10 | H101 | 120.0° | 119.8° |
| C11 | C12 | N13 | 115.7° | 110.3° |
| C11 | C12 | C03 | 104.9° | 105.2° |
| C12 | C11 | C05 | 106.8° | 109.8° |
| C11 | C12 | H121 | 109.1° | 110.3° |
| C12 | N13 | C14 | 123.6° | 120.0° |
| N13 | C12 | C03 | 106.7° | 110.4° |
| N13 | C12 | H121 | 110.4° | 110.3° |
| C12 | N13 | H131 | 118.2° | 120.0° |
| N13 | C14 | C15 | 115.9° | 120.0° |
| N13 | C14 | O28 | 121.9° | 120.0° |
| C14 | N13 | H131 | 118.2° | 120.0° |
| C15 | C16 | C17 | 119.7° | 119.9° |
| C16 | C15 | C14 | 117.7° | 120.1° |
| C16 | C15 | C27 | 120.2° | 119.9° |
| C15 | C16 | H161 | 120.1° | 120.0° |
| C16 | C17 | C18 | 119.7° | 120.1° |
| C17 | C16 | H161 | 120.1° | 120.1° |
| C16 | C17 | H171 | 120.2° | 120.0° |
| C17 | C18 | N19 | 116.1° | 120.0° |
| C17 | C18 | C26 | 121.3° | 120.1° |
| C18 | C17 | H171 | 120.1° | 119.9° |
| N19 | C20 | N21 | 116.0° | 120.0° |
| N19 | C20 | O25 | 123.7° | 120.0° |
| C20 | N19 | C18 | 122.8° | 120.0° |
| C20 | N19 | H191 | 118.6° | 120.0° |
| N21 | C22 | C23 | 114.8° | 117.5° |
| C22 | N21 | C20 | 119.8° | 120.0° |
| N21 | C22 | C24 | 114.6° | 117.5° |
| N21 | C22 | H221 | 118.9° | 115.6° |
| C22 | N21 | H211 | 120.1° | 119.9° |
| C22 | C23 | C24 | 60.0° | 60.0° |
| C23 | C22 | C24 | 60.2° | 60.0° |
| C23 | C22 | H221 | 117.5° | 117.5° |
| C22 | C23 | H231 | 120.0° | 117.5° |
| C22 | C23 | H232 | 120.0° | 117.5° |
| C23 | C24 | C22 | 59.8° | 60.0° |
| C24 | C23 | H231 | 120.0° | 117.5° |
| C24 | C23 | H232 | 120.0° | 117.5° |
| C23 | C24 | H241 | 120.0° | 117.5° |
| C23 | C24 | H242 | 120.0° | 117.5° |
| N21 | C20 | O25 | 120.3° | 120.0° |
| C20 | N21 | H211 | 120.1° | 120.0° |
| N19 | C18 | C26 | 122.5° | 119.9° |
| C18 | N19 | H191 | 118.6° | 120.0° |
| C18 | C26 | C27 | 118.7° | 120.1° |
| C18 | C26 | H261 | 120.7° | 119.9° |
| C26 | C27 | C15 | 120.3° | 119.9° |
| C27 | C26 | H261 | 120.7° | 120.0° |
| C26 | C27 | H271 | 119.8° | 120.0° |
| C15 | C14 | O28 | 122.2° | 120.0° |
| C14 | C15 | C27 | 122.0° | 120.0° |
| C03 | C02 | O29 | 120.5° | 120.0° |
| C02 | C03 | C12 | 110.8° | 110.8° |
| C02 | C03 | H031 | 109.6° | 110.7° |
| C02 | O29 | H1 | 109.5° | 117.0° |
| C03 | C12 | H121 | 109.7° | 110.3° |
| C12 | C03 | H031 | 110.5° | 110.8° |
| C15 | C27 | H271 | 119.8° | 120.1° |
| C24 | C22 | H221 | 117.4° | 117.5° |
| C22 | C24 | H241 | 120.0° | 117.5° |
| C22 | C24 | H242 | 120.0° | 117.5° |
| H042 | C04 | H041 | 109.5° | 110.3° |
| H231 | C23 | H232 | 109.5° | 115.5° |
| H241 | C24 | H242 | 109.5° | 115.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C03 | C04 | 150.7° | 112.9° |
| O01 | C02 | C03 | O29 | 179.7° | 179.9° |
| O01 | C02 | C03 | C12 | 94.1° | 0.1° |
| O01 | C02 | C03 | H031 | 28.2° | 123.4° |
| O01 | C02 | O29 | H1 | 0.0° | 0.1° |
| C03 | C04 | C05 | H042 | 119.0° | 119.0° |
| C03 | C04 | C05 | H041 | 119.0° | 118.9° |
| C03 | C04 | C05 | C06 | 158.9° | 162.8° |
| C04 | C03 | C12 | C11 | 34.9° | 26.3° |
| C04 | C03 | C12 | N13 | 158.2° | 145.3° |
| C04 | C03 | C02 | C12 | 115.2° | 113.0° |
| C04 | C03 | C02 | H031 | 122.6° | 123.6° |
| C04 | C03 | C02 | O29 | 29.0° | 66.9° |
| C04 | C03 | C12 | H031 | 118.6° | 118.4° |
| C03 | C04 | C05 | C11 | 20.7° | 17.1° |
| C04 | C03 | C12 | H121 | 82.2° | 92.6° |
| C03 | C04 | H042 | H041 | 122.8° | 122.1° |
| C04 | C05 | C06 | C11 | 179.6° | 179.9° |
| C04 | C05 | C06 | O07 | 0.0° | 0.1° |
| C04 | C05 | C06 | C08 | 179.9° | 179.9° |
| C04 | C05 | C11 | C10 | 179.7° | 180.0° |
| C04 | C05 | C11 | C12 | 0.7° | 0.1° |
| C05 | C04 | C03 | C02 | 153.1° | 144.6° |
| C05 | C04 | C03 | C12 | 33.8° | 26.3° |
| C05 | C04 | C03 | H031 | 84.8° | 92.0° |
| C05 | C04 | H042 | H041 | 122.9° | 122.1° |
| C05 | C06 | O07 | C08 | 180.0° | 180.0° |
| C05 | C06 | C08 | C09 | 0.0° | 0.1° |
| C06 | C05 | C11 | C10 | 0.6° | 0.1° |
| C06 | C05 | C11 | C12 | 179.7° | 180.0° |
| C06 | C05 | C04 | H042 | 39.9° | 43.8° |
| C06 | C05 | C04 | H041 | 82.1° | 78.3° |
| C05 | C06 | C08 | H081 | 180.0° | 180.0° |
| C05 | C06 | O07 | H071 | 180.0° | 89.9° |
| O07 | C06 | C08 | C09 | 179.9° | 179.9° |
| O07 | C06 | C05 | C11 | 179.6° | 179.9° |
| O07 | C06 | C08 | H081 | 0.1° | 0.0° |
| C06 | C08 | C09 | H081 | 180.0° | 179.9° |
| C06 | C08 | C09 | C10 | 0.0° | 0.2° |
| C08 | C06 | C05 | C11 | 0.3° | 0.1° |
| C06 | C08 | C09 | H091 | 180.0° | 179.9° |
| C08 | C06 | O07 | H071 | 0.0° | 90.0° |
| C08 | C09 | C10 | H091 | 180.0° | 179.8° |
| C08 | C09 | C10 | C11 | 0.3° | 0.1° |
| C08 | C09 | C10 | H101 | 179.7° | 179.9° |
| C09 | C10 | C11 | H101 | 180.0° | 180.0° |
| C09 | C10 | C11 | C12 | 179.3° | 179.9° |
| C09 | C10 | C11 | C05 | 0.6° | 0.0° |
| C10 | C09 | C08 | H081 | 180.0° | 179.9° |
| C10 | C11 | C12 | C05 | 178.9° | 179.9° |
| C10 | C11 | C12 | N13 | 41.8° | 43.9° |
| C10 | C11 | C12 | C03 | 159.2° | 162.9° |
| C10 | C11 | C12 | H121 | 83.3° | 78.2° |
| C11 | C10 | C09 | H091 | 179.7° | 180.0° |
| C11 | C12 | N13 | C03 | 116.4° | 115.8° |
| C11 | C12 | N13 | H121 | 124.5° | 122.1° |
| C11 | C12 | N13 | C14 | 63.9° | 86.5° |
| C11 | C12 | C03 | C02 | 154.5° | 144.6° |
| C11 | C12 | C03 | H121 | 117.1° | 118.9° |
| C12 | C11 | C10 | H101 | 0.6° | 0.1° |
| C11 | C12 | C03 | H031 | 83.8° | 92.1° |
| C11 | C12 | N13 | H131 | 116.1° | 93.5° |
| C12 | N13 | C14 | H131 | 180.0° | 180.0° |
| C12 | N13 | C14 | C15 | 177.8° | 180.0° |
| C12 | N13 | C14 | O28 | 0.4° | 0.0° |
| N13 | C12 | C03 | C02 | 82.2° | 96.4° |
| N13 | C12 | C03 | H121 | 119.6° | 122.1° |
| N13 | C12 | C11 | C05 | 139.3° | 136.2° |
| N13 | C12 | C03 | H031 | 39.6° | 26.9° |
| N13 | C14 | C15 | C16 | 0.9° | 180.0° |
| N13 | C14 | C15 | O28 | 178.2° | 180.0° |
| C14 | N13 | C12 | C03 | 179.7° | 157.7° |
| N13 | C14 | C15 | C27 | 178.6° | 0.0° |
| C14 | N13 | C12 | H121 | 60.5° | 35.6° |
| C15 | C16 | C17 | H161 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 0.1° | 0.0° |
| C16 | C15 | C27 | C26 | 1.0° | 0.0° |
| C16 | C15 | C14 | C27 | 177.7° | 180.0° |
| C16 | C15 | C14 | O28 | 177.3° | 0.0° |
| C15 | C16 | C17 | H171 | 179.9° | 180.0° |
| C16 | C15 | C27 | H271 | 179.0° | 180.0° |
| C16 | C17 | C18 | H171 | 180.0° | 180.0° |
| C16 | C17 | C18 | N19 | 178.3° | 179.7° |
| C16 | C17 | C18 | C26 | 1.6° | 0.0° |
| C17 | C16 | C15 | C14 | 179.0° | 179.9° |
| C17 | C16 | C15 | C27 | 1.2° | 0.0° |
| C17 | C18 | N19 | C20 | 175.4° | 144.8° |
| C17 | C18 | N19 | C26 | 176.7° | 179.7° |
| C17 | C18 | C26 | C27 | 1.8° | 0.0° |
| C18 | C17 | C16 | H161 | 180.0° | 180.0° |
| C17 | C18 | C26 | H261 | 178.2° | 180.0° |
| C17 | C18 | N19 | H191 | 4.6° | 35.1° |
| N19 | C20 | N21 | C22 | 179.4° | 179.9° |
| N19 | C20 | N21 | O25 | 179.0° | 179.9° |
| C20 | N19 | C18 | H191 | 180.0° | 179.9° |
| C20 | N19 | C18 | C26 | 1.3° | 35.5° |
| N19 | C20 | N21 | H211 | 0.6° | 0.1° |
| N21 | C22 | C23 | C24 | 105.2° | 107.5° |
| N21 | C22 | C23 | H221 | 147.3° | 145.0° |
| C22 | N21 | C20 | H211 | 180.0° | 180.0° |
| C22 | N21 | C20 | O25 | 0.4° | 0.0° |
| N21 | C22 | C24 | H221 | 146.7° | 145.1° |
| N21 | C22 | C23 | H231 | 4.2° | 0.1° |
| N21 | C22 | C23 | H232 | 145.3° | 145.0° |
| N21 | C22 | C24 | H241 | 3.8° | 145.0° |
| N21 | C22 | C24 | H242 | 144.9° | 0.1° |
| C22 | C23 | C24 | H231 | 109.5° | 107.5° |
| C22 | C23 | C24 | H232 | 109.5° | 107.5° |
| C23 | C22 | N21 | C20 | 171.6° | 136.3° |
| C23 | C22 | C24 | H221 | 107.6° | 107.5° |
| C22 | C23 | H231 | H232 | 144.7° | 145.7° |
| C22 | C23 | C24 | H241 | 109.4° | 107.5° |
| C22 | C23 | C24 | H242 | 109.4° | 107.5° |
| C23 | C22 | N21 | H211 | 8.4° | 43.7° |
| C24 | C23 | H231 | H232 | 144.7° | 145.7° |
| C23 | C24 | H241 | H242 | 144.9° | 145.7° |
| N21 | C20 | N19 | C18 | 178.1° | 175.4° |
| C20 | N21 | C22 | C24 | 104.6° | 155.1° |
| C20 | N21 | C22 | H221 | 41.6° | 9.3° |
| N21 | C20 | N19 | H191 | 1.9° | 4.5° |
| O25 | C20 | N19 | C18 | 3.0° | 4.7° |
| O25 | C20 | N19 | H191 | 177.0° | 175.4° |
| O25 | C20 | N21 | H211 | 179.6° | 179.9° |
| N19 | C18 | C26 | C27 | 178.3° | 179.7° |
| N19 | C18 | C17 | H171 | 1.6° | 0.3° |
| N19 | C18 | C26 | H261 | 1.6° | 0.3° |
| C18 | C26 | C27 | H261 | 180.0° | 180.0° |
| C18 | C26 | C27 | C15 | 0.5° | 0.0° |
| C26 | C18 | C17 | H171 | 178.4° | 180.0° |
| C18 | C26 | C27 | H271 | 179.5° | 180.0° |
| C26 | C18 | N19 | H191 | 178.7° | 144.7° |
| C26 | C27 | C15 | C14 | 178.6° | 180.0° |
| C26 | C27 | C15 | H271 | 180.0° | 180.0° |
| C14 | C15 | C16 | H161 | 1.0° | 0.0° |
| C14 | C15 | C27 | H271 | 1.4° | 0.1° |
| C15 | C14 | N13 | H131 | 2.2° | 0.0° |
| O28 | C14 | C15 | C27 | 0.4° | 180.0° |
| O28 | C14 | N13 | H131 | 179.6° | 180.0° |
| C02 | C03 | C12 | H031 | 121.7° | 123.3° |
| C02 | C03 | C12 | H121 | 37.4° | 25.7° |
| C02 | C03 | C04 | H042 | 87.9° | 96.5° |
| C02 | C03 | C04 | H041 | 34.1° | 25.6° |
| C03 | C02 | O29 | H1 | 179.7° | 180.0° |
| O29 | C02 | C03 | C12 | 86.2° | 180.0° |
| O29 | C02 | C03 | H031 | 151.5° | 56.7° |
| C03 | C12 | C11 | C05 | 22.0° | 17.2° |
| C12 | C03 | C04 | H042 | 152.8° | 145.2° |
| C12 | C03 | C04 | H041 | 85.2° | 92.7° |
| C03 | C12 | N13 | H131 | 0.3° | 22.3° |
| C05 | C11 | C12 | H121 | 95.6° | 101.7° |
| C05 | C11 | C10 | H101 | 179.4° | 179.9° |
| C11 | C05 | C04 | H042 | 139.8° | 136.1° |
| C11 | C05 | C04 | H041 | 98.3° | 101.8° |
| C27 | C15 | C16 | H161 | 178.7° | 180.0° |
| C15 | C27 | C26 | H261 | 179.5° | 180.0° |
| C22 | C24 | H241 | H242 | 144.8° | 145.7° |
| C24 | C22 | N21 | H211 | 75.4° | 24.9° |
| H161 | C16 | C17 | H171 | 0.0° | 0.0° |
| H121 | C12 | C03 | H031 | 159.2° | 149.0° |
| H121 | C12 | N13 | H131 | 119.5° | 144.4° |
| H101 | C10 | C09 | H091 | 0.3° | 0.0° |
| H031 | C03 | C04 | H042 | 34.2° | 26.9° |
| H031 | C03 | C04 | H041 | 156.2° | 149.1° |
| H081 | C08 | C09 | H091 | 0.0° | 0.1° |
| H221 | C22 | C23 | H231 | 143.1° | 145.0° |
| H221 | C22 | C23 | H232 | 2.0° | 0.0° |
| H221 | C22 | C24 | H241 | 143.0° | 0.0° |
| H221 | C22 | C24 | H242 | 1.8° | 145.0° |
| H221 | C22 | N21 | H211 | 138.4° | 170.7° |
| H231 | C23 | C24 | H241 | 0.1° | 145.0° |
| H231 | C23 | C24 | H242 | 141.1° | 0.0° |
| H232 | C23 | C24 | H241 | 141.1° | 0.0° |
| H232 | C23 | C24 | H242 | 0.0° | 145.0° |
| H261 | C26 | C27 | H271 | 0.5° | 0.0° |
