QQH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O19 | C17 | doub | 1.21Å | 1.22Å | |
| C17 | O18 | sing | 1.34Å | 1.25Å | |
| C17 | C16 | sing | 1.51Å | 1.52Å | |
| O11 | C10 | doub | 1.22Å | 1.25Å | |
| C16 | C15 | sing | 1.53Å | 1.50Å | |
| C16 | N12 | sing | 1.46Å | 1.46Å | |
| C15 | S14 | sing | 1.82Å | 1.80Å | |
| C10 | N12 | sing | 1.37Å | 1.42Å | |
| C10 | C09 | sing | 1.39Å | 1.44Å | |
| N12 | C13 | sing | 1.36Å | 1.39Å | |
| C09 | C08 | doub | 1.38Å | 1.38Å | |
| C01 | C02 | sing | 1.51Å | 1.51Å | |
| S14 | C13 | sing | 1.77Å | 1.76Å | |
| C13 | C20 | doub | 1.39Å | 1.41Å | |
| C25 | C24 | sing | 1.51Å | 1.50Å | |
| C02 | C24 | doub | 1.38Å | 1.41Å | Aromatic |
| C02 | C03 | sing | 1.38Å | 1.41Å | Aromatic |
| C08 | C20 | sing | 1.39Å | 1.46Å | |
| C08 | C07 | sing | 1.51Å | 1.51Å | |
| C24 | C06 | sing | 1.38Å | 1.42Å | Aromatic |
| C20 | N21 | sing | 1.40Å | 1.37Å | |
| C03 | C04 | doub | 1.38Å | 1.39Å | Aromatic |
| C06 | C07 | sing | 1.51Å | 1.50Å | |
| C06 | C05 | doub | 1.38Å | 1.40Å | Aromatic |
| C23 | N21 | sing | 1.47Å | 1.52Å | |
| N21 | C22 | sing | 1.47Å | 1.53Å | |
| C04 | C05 | sing | 1.38Å | 1.40Å | Aromatic |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| O18 | H1 | sing | 0.97Å | 0.95Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C22 | H223 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C23 | H233 | sing | 1.09Å | 1.10Å | |
| C25 | H253 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| N21 | H211 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O19 | C17 | O18 | 125.1° | 120.0° |
| O19 | C17 | C16 | 122.8° | 120.0° |
| O18 | C17 | C16 | 112.1° | 120.0° |
| C17 | O18 | H1 | 109.5° | 116.9° |
| C17 | C16 | C15 | 110.3° | 108.8° |
| C17 | C16 | N12 | 113.6° | 108.8° |
| C17 | C16 | H161 | 107.5° | 108.6° |
| O11 | C10 | N12 | 119.3° | 119.1° |
| O11 | C10 | C09 | 121.6° | 119.1° |
| C15 | C16 | N12 | 109.2° | 112.9° |
| C16 | C15 | S14 | 103.2° | 104.2° |
| C16 | C15 | H151 | 111.0° | 110.5° |
| C16 | C15 | H152 | 111.0° | 110.6° |
| C15 | C16 | H161 | 107.8° | 108.8° |
| C16 | N12 | C10 | 128.0° | 124.8° |
| C16 | N12 | C13 | 115.7° | 116.7° |
| N12 | C16 | H161 | 108.3° | 108.9° |
| C15 | S14 | C13 | 94.2° | 96.3° |
| S14 | C15 | H151 | 111.0° | 110.5° |
| S14 | C15 | H152 | 111.0° | 110.5° |
| N12 | C10 | C09 | 119.0° | 121.8° |
| C10 | N12 | C13 | 116.2° | 118.5° |
| C10 | C09 | C08 | 124.9° | 119.7° |
| C10 | C09 | H091 | 117.6° | 120.2° |
| N12 | C13 | S14 | 108.3° | 110.0° |
| N12 | C13 | C20 | 125.7° | 121.3° |
| C09 | C08 | C20 | 115.9° | 118.4° |
| C09 | C08 | C07 | 125.6° | 120.8° |
| C08 | C09 | H091 | 117.5° | 120.2° |
| C01 | C02 | C24 | 123.3° | 120.0° |
| C01 | C02 | C03 | 117.4° | 120.0° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| S14 | C13 | C20 | 126.0° | 128.7° |
| C13 | C20 | C08 | 118.3° | 120.4° |
| C13 | C20 | N21 | 119.2° | 119.8° |
| C25 | C24 | C02 | 117.9° | 120.0° |
| C25 | C24 | C06 | 121.5° | 120.0° |
| C24 | C25 | H253 | 109.5° | 109.4° |
| C24 | C25 | H252 | 109.5° | 109.4° |
| C24 | C25 | H251 | 109.5° | 109.5° |
| C24 | C02 | C03 | 119.3° | 120.0° |
| C02 | C24 | C06 | 120.6° | 119.9° |
| C02 | C03 | C04 | 120.1° | 120.0° |
| C02 | C03 | H031 | 120.0° | 120.0° |
| C20 | C08 | C07 | 118.5° | 120.8° |
| C08 | C20 | N21 | 122.6° | 119.8° |
| C08 | C07 | C06 | 115.3° | 109.5° |
| C08 | C07 | H071 | 108.0° | 109.4° |
| C08 | C07 | H072 | 108.0° | 109.5° |
| C24 | C06 | C07 | 121.5° | 120.0° |
| C24 | C06 | C05 | 118.7° | 120.0° |
| C20 | N21 | C23 | 112.9° | 109.5° |
| C20 | N21 | C22 | 111.9° | 109.5° |
| C20 | N21 | H211 | 106.8° | 109.5° |
| C03 | C04 | C05 | 120.5° | 120.0° |
| C04 | C03 | H031 | 119.9° | 120.0° |
| C03 | C04 | H041 | 119.8° | 120.1° |
| C07 | C06 | C05 | 119.8° | 120.0° |
| C06 | C07 | H071 | 108.0° | 109.5° |
| C06 | C07 | H072 | 108.0° | 109.5° |
| C06 | C05 | C04 | 120.8° | 120.0° |
| C06 | C05 | H051 | 119.6° | 120.0° |
| C23 | N21 | C22 | 114.3° | 109.5° |
| N21 | C23 | H231 | 109.5° | 109.5° |
| N21 | C23 | H232 | 109.5° | 109.5° |
| N21 | C23 | H233 | 109.5° | 109.4° |
| C23 | N21 | H211 | 105.1° | 109.5° |
| N21 | C22 | H221 | 109.5° | 109.5° |
| N21 | C22 | H222 | 109.5° | 109.5° |
| N21 | C22 | H223 | 109.5° | 109.5° |
| C22 | N21 | H211 | 105.0° | 109.5° |
| C05 | C04 | H041 | 119.8° | 119.9° |
| C04 | C05 | H051 | 119.6° | 120.0° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H011 | C01 | H013 | 109.4° | 109.4° |
| H012 | C01 | H013 | 109.5° | 109.4° |
| H071 | C07 | H072 | 109.5° | 109.4° |
| H151 | C15 | H152 | 109.5° | 110.5° |
| H221 | C22 | H222 | 109.5° | 109.4° |
| H221 | C22 | H223 | 109.4° | 109.5° |
| H222 | C22 | H223 | 109.5° | 109.5° |
| H231 | C23 | H232 | 109.4° | 109.6° |
| H231 | C23 | H233 | 109.5° | 109.4° |
| H232 | C23 | H233 | 109.5° | 109.4° |
| H253 | C25 | H252 | 109.4° | 109.5° |
| H253 | C25 | H251 | 109.5° | 109.5° |
| H252 | C25 | H251 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O19 | C17 | O18 | C16 | 179.5° | 180.0° |
| O19 | C17 | C16 | C15 | 60.5° | 118.6° |
| O19 | C17 | C16 | N12 | 176.6° | 4.8° |
| O19 | C17 | C16 | H161 | 56.8° | 123.2° |
| O19 | C17 | O18 | H1 | 0.0° | 0.0° |
| O18 | C17 | C16 | C15 | 119.0° | 61.4° |
| O18 | C17 | C16 | N12 | 3.9° | 175.2° |
| O18 | C17 | C16 | H161 | 123.7° | 56.9° |
| C17 | C16 | C15 | N12 | 125.5° | 120.9° |
| C17 | C16 | C15 | H161 | 117.1° | 118.2° |
| C17 | C16 | N12 | H161 | 119.4° | 118.2° |
| C17 | C16 | C15 | S14 | 94.7° | 120.9° |
| C17 | C16 | N12 | C10 | 77.3° | 59.1° |
| C17 | C16 | N12 | C13 | 101.5° | 120.9° |
| C17 | C16 | C15 | H151 | 24.3° | 120.5° |
| C17 | C16 | C15 | H152 | 146.3° | 2.2° |
| C16 | C17 | O18 | H1 | 179.5° | 180.0° |
| O11 | C10 | N12 | C16 | 1.0° | 0.0° |
| O11 | C10 | N12 | C09 | 179.8° | 180.0° |
| O11 | C10 | N12 | C13 | 179.8° | 180.0° |
| O11 | C10 | C09 | C08 | 179.9° | 179.9° |
| O11 | C10 | C09 | H091 | 0.1° | 0.0° |
| C15 | C16 | N12 | H161 | 117.1° | 120.9° |
| C16 | C15 | S14 | H151 | 119.0° | 118.6° |
| C16 | C15 | S14 | H152 | 119.0° | 118.8° |
| C15 | C16 | N12 | C10 | 159.2° | 180.0° |
| C15 | C16 | N12 | C13 | 22.0° | 0.0° |
| C16 | C15 | S14 | C13 | 26.7° | 0.0° |
| C16 | C15 | H151 | H152 | 122.9° | 122.7° |
| N12 | C16 | C15 | S14 | 30.8° | 0.0° |
| C16 | N12 | C10 | C13 | 178.8° | 180.0° |
| C16 | N12 | C10 | C09 | 179.2° | 180.0° |
| C16 | N12 | C13 | S14 | 1.0° | 0.0° |
| C16 | N12 | C13 | C20 | 179.6° | 180.0° |
| N12 | C16 | C15 | H151 | 149.7° | 118.7° |
| N12 | C16 | C15 | H152 | 88.2° | 118.7° |
| C15 | S14 | C13 | N12 | 15.8° | 0.0° |
| C15 | S14 | C13 | C20 | 163.6° | 179.9° |
| S14 | C15 | H151 | H152 | 122.9° | 122.6° |
| S14 | C15 | C16 | H161 | 148.2° | 120.9° |
| N12 | C10 | C09 | C08 | 0.1° | 0.1° |
| C10 | N12 | C13 | S14 | 180.0° | 180.0° |
| C10 | N12 | C13 | C20 | 0.6° | 0.0° |
| N12 | C10 | C09 | H091 | 179.9° | 180.0° |
| C10 | N12 | C16 | H161 | 42.1° | 59.1° |
| C09 | C10 | N12 | C13 | 0.4° | 0.1° |
| C10 | C09 | C08 | H091 | 180.0° | 179.9° |
| C10 | C09 | C08 | C20 | 0.0° | 0.1° |
| C10 | C09 | C08 | C07 | 180.0° | 179.7° |
| N12 | C13 | S14 | C20 | 179.4° | 180.0° |
| N12 | C13 | C20 | C08 | 0.5° | 0.1° |
| N12 | C13 | C20 | N21 | 180.0° | 179.7° |
| C13 | N12 | C16 | H161 | 139.1° | 120.9° |
| C09 | C08 | C20 | C13 | 0.1° | 0.1° |
| C09 | C08 | C20 | C07 | 179.9° | 179.8° |
| C09 | C08 | C20 | N21 | 179.7° | 179.7° |
| C09 | C08 | C07 | C06 | 3.7° | 14.6° |
| C09 | C08 | C07 | H071 | 124.6° | 105.4° |
| C09 | C08 | C07 | H072 | 117.2° | 134.6° |
| C01 | C02 | C24 | C25 | 0.0° | 0.0° |
| C01 | C02 | C24 | C03 | 180.0° | 179.8° |
| C01 | C02 | C24 | C06 | 179.7° | 179.8° |
| C01 | C02 | C03 | 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° |
| C01 | C02 | C03 | H031 | 0.0° | 0.1° |
| S14 | C13 | C20 | C08 | 179.8° | 180.0° |
| S14 | C13 | C20 | N21 | 0.6° | 0.3° |
| C13 | S14 | C15 | H151 | 145.7° | 118.7° |
| C13 | S14 | C15 | H152 | 92.3° | 118.8° |
| C13 | C20 | C08 | N21 | 179.5° | 179.7° |
| C13 | C20 | C08 | C07 | 179.8° | 179.7° |
| C13 | C20 | N21 | C23 | 78.4° | 108.0° |
| C13 | C20 | N21 | C22 | 52.2° | 131.9° |
| C13 | C20 | N21 | H211 | 166.6° | 11.9° |
| C25 | C24 | C02 | C06 | 179.7° | 179.8° |
| C25 | C24 | C02 | C03 | 180.0° | 179.8° |
| C25 | C24 | C06 | C07 | 0.7° | 0.0° |
| C25 | C24 | C06 | C05 | 179.9° | 179.7° |
| C24 | C25 | H253 | H252 | 120.0° | 119.9° |
| C24 | C25 | H253 | H251 | 120.0° | 120.0° |
| C24 | C25 | H252 | H251 | 120.0° | 120.0° |
| C24 | C02 | C03 | C04 | 0.0° | 0.2° |
| C02 | C24 | C06 | C07 | 179.6° | 179.7° |
| C02 | C24 | C06 | C05 | 0.4° | 0.5° |
| C24 | C02 | C01 | H011 | 90.0° | 90.0° |
| C24 | C02 | C01 | H012 | 150.0° | 150.0° |
| C24 | C02 | C01 | H013 | 30.0° | 30.0° |
| C24 | C02 | C03 | H031 | 180.0° | 179.7° |
| C02 | C24 | C25 | H253 | 89.9° | 94.6° |
| C02 | C24 | C25 | H252 | 150.1° | 145.4° |
| C02 | C24 | C25 | H251 | 30.2° | 25.4° |
| C03 | C02 | C24 | C06 | 0.2° | 0.5° |
| C02 | C03 | C04 | H031 | 180.0° | 179.9° |
| C02 | C03 | C04 | C05 | 0.1° | 0.0° |
| C03 | C02 | C01 | H011 | 90.0° | 89.8° |
| C03 | C02 | C01 | H012 | 30.0° | 30.3° |
| C03 | C02 | C01 | H013 | 150.0° | 150.2° |
| C02 | C03 | C04 | H041 | 179.9° | 180.0° |
| C20 | C08 | C07 | C06 | 176.2° | 165.6° |
| C08 | C20 | N21 | C23 | 101.2° | 72.3° |
| C08 | C20 | N21 | C22 | 128.3° | 47.7° |
| C20 | C08 | C07 | H071 | 55.4° | 74.4° |
| C20 | C08 | C07 | H072 | 62.9° | 45.6° |
| C20 | C08 | C09 | H091 | 180.0° | 180.0° |
| C08 | C20 | N21 | H211 | 13.9° | 167.7° |
| C08 | C07 | C06 | C24 | 70.7° | 81.9° |
| C07 | C08 | C20 | N21 | 0.2° | 0.1° |
| C08 | C07 | C06 | H071 | 120.9° | 120.0° |
| C08 | C07 | C06 | H072 | 120.8° | 120.0° |
| C08 | C07 | C06 | C05 | 110.1° | 98.4° |
| C08 | C07 | H071 | H072 | 117.3° | 119.9° |
| C07 | C08 | C09 | H091 | 0.1° | 0.2° |
| C24 | C06 | C07 | C05 | 179.2° | 179.7° |
| C24 | C06 | C05 | C04 | 0.4° | 0.3° |
| C24 | C06 | C05 | H051 | 179.7° | 179.8° |
| C24 | C06 | C07 | H071 | 50.1° | 158.1° |
| C24 | C06 | C07 | H072 | 168.4° | 38.2° |
| C06 | C24 | C25 | H253 | 89.8° | 85.2° |
| C06 | C24 | C25 | H252 | 30.2° | 34.8° |
| C06 | C24 | C25 | H251 | 150.1° | 154.8° |
| C20 | N21 | C23 | C22 | 129.3° | 120.0° |
| C20 | N21 | C23 | H211 | 116.1° | 120.0° |
| C20 | N21 | C22 | H211 | 115.5° | 120.0° |
| C20 | N21 | C22 | H221 | 180.0° | 85.0° |
| C20 | N21 | C22 | H222 | 60.0° | 155.0° |
| C20 | N21 | C22 | H223 | 60.0° | 35.0° |
| C20 | N21 | C23 | H231 | 180.0° | 68.4° |
| C20 | N21 | C23 | H232 | 60.0° | 171.5° |
| C20 | N21 | C23 | H233 | 60.0° | 51.6° |
| C03 | C04 | C05 | C06 | 0.1° | 0.0° |
| C03 | C04 | C05 | H041 | 180.0° | 180.0° |
| C03 | C04 | C05 | H051 | 179.9° | 179.9° |
| C07 | C06 | C05 | C04 | 179.6° | 180.0° |
| C07 | C06 | C05 | H051 | 0.5° | 0.1° |
| C06 | C07 | H071 | H072 | 117.4° | 120.0° |
| C06 | C05 | C04 | H051 | 180.0° | 179.9° |
| C06 | C05 | C04 | H041 | 179.9° | 180.0° |
| C05 | C06 | C07 | H071 | 129.0° | 21.6° |
| C05 | C06 | C07 | H072 | 10.7° | 141.6° |
| C23 | N21 | C22 | H211 | 114.7° | 120.0° |
| C23 | N21 | C22 | H221 | 50.2° | 35.1° |
| C23 | N21 | C22 | H222 | 69.8° | 84.9° |
| C23 | N21 | C22 | H223 | 170.2° | 155.1° |
| N21 | C23 | H231 | H232 | 120.0° | 120.1° |
| N21 | C23 | H231 | H233 | 120.0° | 119.9° |
| N21 | C23 | H232 | H233 | 120.0° | 119.9° |
| N21 | C22 | H221 | H222 | 120.0° | 120.1° |
| N21 | C22 | H221 | H223 | 120.0° | 120.0° |
| N21 | C22 | H222 | H223 | 120.0° | 120.0° |
| C22 | N21 | C23 | H231 | 50.7° | 171.6° |
| C22 | N21 | C23 | H232 | 170.7° | 51.5° |
| C22 | N21 | C23 | H233 | 69.3° | 68.5° |
| C05 | C04 | C03 | H031 | 179.9° | 179.9° |
| H011 | C01 | H012 | H013 | 120.0° | 119.9° |
| H031 | C03 | C04 | H041 | 0.1° | 0.1° |
| H041 | C04 | C05 | H051 | 0.1° | 0.1° |
| H151 | C15 | C16 | H161 | 92.8° | 2.3° |
| H152 | C15 | C16 | H161 | 29.2° | 120.4° |
| H221 | C22 | H222 | H223 | 120.0° | 119.9° |
| H221 | C22 | N21 | H211 | 64.5° | 155.1° |
| H222 | C22 | N21 | H211 | 175.5° | 35.1° |
| H223 | C22 | N21 | H211 | 55.5° | 85.0° |
| H231 | C23 | H232 | H233 | 120.0° | 120.0° |
| H231 | C23 | N21 | H211 | 63.9° | 51.6° |
| H232 | C23 | N21 | H211 | 56.1° | 68.5° |
| H233 | C23 | N21 | H211 | 176.1° | 171.6° |
| H253 | C25 | H252 | H251 | 119.9° | 120.1° |
