QKG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N13 | C12 | sing | 1.35Å | 1.40Å | |
| C12 | C11 | sing | 1.51Å | 1.50Å | |
| C12 | O14 | doub | 1.21Å | 1.27Å | |
| C11 | C10 | sing | 1.53Å | 1.55Å | |
| C10 | C09 | sing | 1.53Å | 1.54Å | |
| C09 | N08 | sing | 1.47Å | 1.52Å | |
| C01 | C02 | sing | 1.51Å | 1.51Å | |
| N08 | C07 | sing | 1.38Å | 1.41Å | Aromatic |
| N08 | C15 | sing | 1.38Å | 1.43Å | Aromatic |
| C02 | C07 | doub | 1.39Å | 1.46Å | Aromatic |
| C02 | N03 | sing | 1.32Å | 1.35Å | Aromatic |
| C07 | C06 | sing | 1.41Å | 1.43Å | Aromatic |
| C19 | O18 | sing | 1.43Å | 1.43Å | |
| N03 | C04 | doub | 1.32Å | 1.34Å | Aromatic |
| C16 | C15 | doub | 1.39Å | 1.46Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | C22 | sing | 1.40Å | 1.41Å | Aromatic |
| C06 | C22 | sing | 1.47Å | 1.46Å | Aromatic |
| C06 | C05 | doub | 1.39Å | 1.42Å | Aromatic |
| O18 | C17 | sing | 1.36Å | 1.42Å | |
| C17 | C20 | doub | 1.39Å | 1.38Å | Aromatic |
| C04 | C05 | sing | 1.38Å | 1.42Å | Aromatic |
| C22 | C21 | doub | 1.39Å | 1.42Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.42Å | Aromatic |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| N13 | H131 | sing | 0.97Å | 1.00Å | |
| N13 | H132 | sing | 0.97Å | 1.00Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C19 | H193 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N13 | C12 | C11 | 126.6° | 120.0° |
| N13 | C12 | O14 | 112.9° | 120.0° |
| C12 | N13 | H131 | 120.0° | 120.0° |
| C12 | N13 | H132 | 120.0° | 120.0° |
| C11 | C12 | O14 | 120.5° | 120.0° |
| C12 | C11 | C10 | 114.9° | 109.5° |
| C12 | C11 | H111 | 108.1° | 109.5° |
| C12 | C11 | H112 | 108.1° | 109.4° |
| C11 | C10 | C09 | 114.7° | 109.5° |
| C11 | C10 | H102 | 108.1° | 109.4° |
| C11 | C10 | H101 | 108.1° | 109.5° |
| C10 | C11 | H111 | 108.1° | 109.5° |
| C10 | C11 | H112 | 108.1° | 109.5° |
| C10 | C09 | N08 | 115.8° | 109.4° |
| C09 | C10 | H102 | 108.2° | 109.5° |
| C09 | C10 | H101 | 108.2° | 109.5° |
| C10 | C09 | H091 | 107.9° | 109.5° |
| C10 | C09 | H092 | 107.9° | 109.4° |
| C09 | N08 | C07 | 122.5° | 124.8° |
| C09 | N08 | C15 | 128.9° | 124.9° |
| N08 | C09 | H091 | 107.9° | 109.5° |
| N08 | C09 | H092 | 107.9° | 109.5° |
| C01 | C02 | C07 | 124.5° | 119.7° |
| C01 | C02 | N03 | 116.4° | 119.8° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C01 | H012 | 109.4° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C07 | N08 | C15 | 108.6° | 110.3° |
| N08 | C07 | C02 | 131.5° | 133.3° |
| N08 | C07 | C06 | 108.6° | 108.3° |
| N08 | C15 | C16 | 131.2° | 132.2° |
| N08 | C15 | C22 | 107.9° | 108.4° |
| C07 | C02 | N03 | 119.1° | 120.5° |
| C02 | C07 | C06 | 119.9° | 118.4° |
| C02 | N03 | C04 | 121.0° | 122.5° |
| C07 | C06 | C22 | 106.9° | 106.6° |
| C07 | C06 | C05 | 118.3° | 118.8° |
| C19 | O18 | C17 | 121.8° | 117.0° |
| O18 | C19 | H193 | 109.5° | 109.5° |
| O18 | C19 | H191 | 109.5° | 109.5° |
| O18 | C19 | H192 | 109.5° | 109.5° |
| N03 | C04 | C05 | 124.0° | 121.0° |
| N03 | C04 | H041 | 118.0° | 119.5° |
| C15 | C16 | C17 | 118.2° | 120.0° |
| C16 | C15 | C22 | 120.9° | 119.4° |
| C15 | C16 | H161 | 120.9° | 120.0° |
| C16 | C17 | O18 | 120.6° | 119.8° |
| C16 | C17 | C20 | 120.9° | 120.5° |
| C17 | C16 | H161 | 120.9° | 120.0° |
| C15 | C22 | C06 | 108.0° | 106.5° |
| C15 | C22 | C21 | 118.4° | 120.0° |
| C22 | C06 | C05 | 134.8° | 134.6° |
| C06 | C22 | C21 | 133.6° | 133.5° |
| C06 | C05 | C04 | 117.7° | 118.7° |
| C06 | C05 | H051 | 121.2° | 120.6° |
| O18 | C17 | C20 | 118.4° | 119.7° |
| C17 | C20 | C21 | 121.3° | 120.2° |
| C17 | C20 | H201 | 119.3° | 119.9° |
| C05 | C04 | H041 | 118.0° | 119.5° |
| C04 | C05 | H051 | 121.2° | 120.7° |
| C22 | C21 | C20 | 120.3° | 119.9° |
| C22 | C21 | H211 | 119.9° | 120.0° |
| C21 | C20 | H201 | 119.3° | 119.9° |
| C20 | C21 | H211 | 119.9° | 120.1° |
| H102 | C10 | H101 | 109.5° | 109.4° |
| H011 | C01 | H012 | 109.4° | 109.5° |
| H011 | C01 | H013 | 109.5° | 109.5° |
| H012 | C01 | H013 | 109.5° | 109.4° |
| H091 | C09 | H092 | 109.5° | 109.5° |
| H111 | C11 | H112 | 109.5° | 109.4° |
| H131 | N13 | H132 | 120.0° | 120.0° |
| H193 | C19 | H191 | 109.5° | 109.4° |
| H193 | C19 | H192 | 109.5° | 109.4° |
| H191 | C19 | H192 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N13 | C12 | C11 | O14 | 179.8° | 179.9° |
| N13 | C12 | C11 | C10 | 176.1° | 180.0° |
| N13 | C12 | C11 | H111 | 63.2° | 59.9° |
| N13 | C12 | C11 | H112 | 55.3° | 60.0° |
| C12 | N13 | H131 | H132 | 180.0° | 180.0° |
| C12 | C11 | C10 | H111 | 120.8° | 120.1° |
| C12 | C11 | C10 | H112 | 120.8° | 120.0° |
| C12 | C11 | C10 | C09 | 172.0° | 180.0° |
| C12 | C11 | C10 | H102 | 51.2° | 59.9° |
| C12 | C11 | C10 | H101 | 67.2° | 60.0° |
| C12 | C11 | H111 | H112 | 117.5° | 120.0° |
| C11 | C12 | N13 | H131 | 179.8° | 0.0° |
| C11 | C12 | N13 | H132 | 0.2° | 180.0° |
| O14 | C12 | C11 | C10 | 3.7° | 0.0° |
| O14 | C12 | C11 | H111 | 117.1° | 120.0° |
| O14 | C12 | C11 | H112 | 124.5° | 120.0° |
| O14 | C12 | N13 | H131 | 0.0° | 180.0° |
| O14 | C12 | N13 | H132 | 180.0° | 0.0° |
| C11 | C10 | C09 | H102 | 120.8° | 120.0° |
| C11 | C10 | C09 | H101 | 120.8° | 120.0° |
| C11 | C10 | C09 | N08 | 170.9° | 180.0° |
| C11 | C10 | H102 | H101 | 117.6° | 119.9° |
| C11 | C10 | C09 | H091 | 68.2° | 60.0° |
| C11 | C10 | C09 | H092 | 50.0° | 60.0° |
| C10 | C11 | H111 | H112 | 117.5° | 120.0° |
| C10 | C09 | N08 | H091 | 120.9° | 120.0° |
| C10 | C09 | N08 | H092 | 120.9° | 119.9° |
| C10 | C09 | N08 | C07 | 169.7° | 90.1° |
| C10 | C09 | N08 | C15 | 10.0° | 90.0° |
| C09 | C10 | H102 | H101 | 117.7° | 120.0° |
| C10 | C09 | H091 | H092 | 117.1° | 120.0° |
| C09 | C10 | C11 | H111 | 67.2° | 60.0° |
| C09 | C10 | C11 | H112 | 51.2° | 60.0° |
| C09 | N08 | C07 | C15 | 179.8° | 179.9° |
| C09 | N08 | C07 | C02 | 0.2° | 0.1° |
| C09 | N08 | C07 | C06 | 179.8° | 180.0° |
| C09 | N08 | C15 | C16 | 0.2° | 0.4° |
| C09 | N08 | C15 | C22 | 179.7° | 180.0° |
| N08 | C09 | C10 | H102 | 50.1° | 60.0° |
| N08 | C09 | C10 | H101 | 68.4° | 59.9° |
| N08 | C09 | H091 | H092 | 117.2° | 120.1° |
| C01 | C02 | C07 | N08 | 0.1° | 0.1° |
| C01 | C02 | C07 | N03 | 179.9° | 180.0° |
| C01 | C02 | C07 | C06 | 179.9° | 180.0° |
| C01 | C02 | N03 | C04 | 180.0° | 180.0° |
| C02 | C01 | H011 | H012 | 120.0° | 120.0° |
| C02 | C01 | H011 | H013 | 120.0° | 120.0° |
| C02 | C01 | H012 | H013 | 120.0° | 120.0° |
| N08 | C07 | C02 | C06 | 180.0° | 179.9° |
| N08 | C07 | C02 | N03 | 180.0° | 179.9° |
| C07 | N08 | C15 | C16 | 179.9° | 179.7° |
| C07 | N08 | C15 | C22 | 0.0° | 0.1° |
| N08 | C07 | C06 | C22 | 0.0° | 0.1° |
| N08 | C07 | C06 | C05 | 180.0° | 180.0° |
| C07 | N08 | C09 | H091 | 69.4° | 29.9° |
| C07 | N08 | C09 | H092 | 48.8° | 150.0° |
| C15 | N08 | C07 | C02 | 180.0° | 180.0° |
| C15 | N08 | C07 | C06 | 0.0° | 0.1° |
| N08 | C15 | C16 | C22 | 179.9° | 179.6° |
| N08 | C15 | C16 | C17 | 179.9° | 179.7° |
| N08 | C15 | C22 | C06 | 0.0° | 0.0° |
| N08 | C15 | C22 | C21 | 180.0° | 179.9° |
| C15 | N08 | C09 | H091 | 110.9° | 150.0° |
| C15 | N08 | C09 | H092 | 130.9° | 29.9° |
| N08 | C15 | C16 | H161 | 0.0° | 0.4° |
| C07 | C02 | N03 | C04 | 0.1° | 0.0° |
| C02 | C07 | C06 | C22 | 180.0° | 180.0° |
| C02 | C07 | C06 | C05 | 0.0° | 0.1° |
| C07 | C02 | C01 | H011 | 179.9° | 90.0° |
| C07 | C02 | C01 | H012 | 59.9° | 150.0° |
| C07 | C02 | C01 | H013 | 60.1° | 30.0° |
| N03 | C02 | C07 | C06 | 0.0° | 0.0° |
| C02 | N03 | C04 | C05 | 0.1° | 0.0° |
| N03 | C02 | C01 | H011 | 0.0° | 90.0° |
| N03 | C02 | C01 | H012 | 120.0° | 30.1° |
| N03 | C02 | C01 | H013 | 120.0° | 150.0° |
| C02 | N03 | C04 | H041 | 179.9° | 180.0° |
| C07 | C06 | C22 | C15 | 0.0° | 0.0° |
| C07 | C06 | C22 | C05 | 180.0° | 180.0° |
| C07 | C06 | C05 | C04 | 0.1° | 0.1° |
| C07 | C06 | C22 | C21 | 180.0° | 180.0° |
| C07 | C06 | C05 | H051 | 179.9° | 180.0° |
| C19 | O18 | C17 | C16 | 1.4° | 179.7° |
| C19 | O18 | C17 | C20 | 178.7° | 0.1° |
| O18 | C19 | H193 | H191 | 120.0° | 120.0° |
| O18 | C19 | H193 | H192 | 120.0° | 120.0° |
| O18 | C19 | H191 | H192 | 120.0° | 120.0° |
| N03 | C04 | C05 | C06 | 0.1° | 0.0° |
| N03 | C04 | C05 | H041 | 180.0° | 180.0° |
| N03 | C04 | C05 | H051 | 179.9° | 180.0° |
| C15 | C16 | C17 | H161 | 180.0° | 179.9° |
| C16 | C15 | C22 | C06 | 180.0° | 179.7° |
| C15 | C16 | C17 | O18 | 179.9° | 179.8° |
| C15 | C16 | C17 | C20 | 0.0° | 0.2° |
| C16 | C15 | C22 | C21 | 0.0° | 0.3° |
| C17 | C16 | C15 | C22 | 0.0° | 0.1° |
| C16 | C17 | O18 | C20 | 179.9° | 179.6° |
| C16 | C17 | C20 | C21 | 0.0° | 0.3° |
| C16 | C17 | C20 | H201 | 180.0° | 180.0° |
| C15 | C22 | C06 | C21 | 180.0° | 179.9° |
| C15 | C22 | C06 | C05 | 180.0° | 180.0° |
| C15 | C22 | C21 | C20 | 0.1° | 0.4° |
| C15 | C22 | C21 | H211 | 179.9° | 179.9° |
| C22 | C15 | C16 | H161 | 180.0° | 180.0° |
| C22 | C06 | C05 | C04 | 179.9° | 180.0° |
| C06 | C22 | C21 | C20 | 180.0° | 179.5° |
| C06 | C22 | C21 | H211 | 0.1° | 0.1° |
| C22 | C06 | C05 | H051 | 0.1° | 0.0° |
| C06 | C05 | C04 | H051 | 180.0° | 179.9° |
| C05 | C06 | C22 | C21 | 0.0° | 0.1° |
| C06 | C05 | C04 | H041 | 179.9° | 180.0° |
| O18 | C17 | C20 | C21 | 179.8° | 179.9° |
| O18 | C17 | C20 | H201 | 0.2° | 0.4° |
| O18 | C17 | C16 | H161 | 0.2° | 0.3° |
| C17 | O18 | C19 | H193 | 180.0° | 60.0° |
| C17 | O18 | C19 | H191 | 60.0° | 179.9° |
| C17 | O18 | C19 | H192 | 60.0° | 60.0° |
| C17 | C20 | C21 | C22 | 0.0° | 0.5° |
| C17 | C20 | C21 | H201 | 180.0° | 179.7° |
| C17 | C20 | C21 | H211 | 179.9° | 179.9° |
| C20 | C17 | C16 | H161 | 180.0° | 180.0° |
| C22 | C21 | C20 | H211 | 180.0° | 179.6° |
| C22 | C21 | C20 | H201 | 179.9° | 179.9° |
| H102 | C10 | C09 | H091 | 171.0° | 60.0° |
| H102 | C10 | C09 | H092 | 70.8° | 180.0° |
| H102 | C10 | C11 | H111 | 172.0° | 180.0° |
| H102 | C10 | C11 | H112 | 69.6° | 60.0° |
| H101 | C10 | C09 | H091 | 52.5° | 180.0° |
| H101 | C10 | C09 | H092 | 170.7° | 60.0° |
| H101 | C10 | C11 | H111 | 53.6° | 60.1° |
| H101 | C10 | C11 | H112 | 172.0° | 180.0° |
| H201 | C20 | C21 | H211 | 0.1° | 0.2° |
| H011 | C01 | H012 | H013 | 120.0° | 120.0° |
| H041 | C04 | C05 | H051 | 0.1° | 0.1° |
| H193 | C19 | H191 | H192 | 120.0° | 120.0° |
