QYA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O18 | C14 | doub | 1.22Å | 1.18Å | |
| N15 | C14 | sing | 1.35Å | 1.31Å | |
| N15 | C16 | sing | 1.35Å | 1.32Å | |
| C14 | C13 | sing | 1.42Å | 1.37Å | |
| O17 | C16 | doub | 1.22Å | 1.19Å | |
| C16 | N11 | sing | 1.34Å | 1.34Å | |
| C13 | C12 | doub | 1.35Å | 1.38Å | |
| N11 | C12 | sing | 1.37Å | 1.33Å | |
| N11 | C09 | sing | 1.47Å | 1.45Å | |
| C09 | C08 | sing | 1.51Å | 1.53Å | |
| O10 | C08 | doub | 1.21Å | 1.19Å | |
| C08 | N07 | sing | 1.35Å | 1.46Å | |
| N07 | C03 | sing | 1.40Å | 1.46Å | |
| C03 | C02 | doub | 1.39Å | 1.38Å | Aromatic |
| C03 | C04 | sing | 1.39Å | 1.39Å | Aromatic |
| C02 | C01 | sing | 1.38Å | 1.38Å | Aromatic |
| C04 | C05 | doub | 1.38Å | 1.39Å | Aromatic |
| C01 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
| C05 | C06 | sing | 1.38Å | 1.39Å | Aromatic |
| C06 | S19 | sing | 1.76Å | 1.82Å | |
| N22 | S19 | sing | 1.66Å | 1.69Å | |
| O20 | S19 | doub | 1.42Å | 1.46Å | |
| S19 | O21 | doub | 1.42Å | 1.46Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C01 | H011 | sing | 1.08Å | 1.08Å | |
| C02 | H021 | sing | 1.08Å | 1.08Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| N07 | H071 | sing | 0.97Å | 1.00Å | |
| N15 | H1 | sing | 0.97Å | 1.00Å | |
| N22 | H221 | sing | 0.97Å | 1.00Å | |
| N22 | H222 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O18 | C14 | N15 | 120.0° | 120.3° |
| O18 | C14 | C13 | 120.4° | 120.3° |
| C14 | N15 | C16 | 122.4° | 120.2° |
| N15 | C14 | C13 | 119.6° | 119.4° |
| C14 | N15 | H1 | 118.8° | 119.9° |
| N15 | C16 | O17 | 119.8° | 119.5° |
| N15 | C16 | N11 | 119.5° | 121.0° |
| C16 | N15 | H1 | 118.8° | 119.9° |
| C14 | C13 | C12 | 118.2° | 119.1° |
| C14 | C13 | H131 | 120.9° | 120.4° |
| O17 | C16 | N11 | 120.7° | 119.5° |
| C16 | N11 | C12 | 120.8° | 120.6° |
| C16 | N11 | C09 | 119.9° | 119.8° |
| C13 | C12 | N11 | 119.5° | 119.7° |
| C13 | C12 | H121 | 120.2° | 120.1° |
| C12 | C13 | H131 | 120.9° | 120.5° |
| C12 | N11 | C09 | 119.2° | 119.7° |
| N11 | C12 | H121 | 120.2° | 120.1° |
| N11 | C09 | C08 | 105.9° | 109.5° |
| N11 | C09 | H092 | 110.4° | 109.4° |
| N11 | C09 | H091 | 110.4° | 109.5° |
| C09 | C08 | O10 | 117.1° | 120.0° |
| C09 | C08 | N07 | 120.0° | 120.0° |
| C08 | C09 | H092 | 110.3° | 109.5° |
| C08 | C09 | H091 | 110.4° | 109.5° |
| O10 | C08 | N07 | 122.9° | 120.0° |
| C08 | N07 | C03 | 122.3° | 120.0° |
| C08 | N07 | H071 | 118.8° | 119.9° |
| N07 | C03 | C02 | 122.4° | 120.1° |
| N07 | C03 | C04 | 118.1° | 120.1° |
| C03 | N07 | H071 | 118.9° | 120.0° |
| C02 | C03 | C04 | 119.5° | 119.8° |
| C03 | C02 | C01 | 119.8° | 120.0° |
| C03 | C02 | H021 | 120.1° | 120.1° |
| C03 | C04 | C05 | 120.6° | 119.9° |
| C03 | C04 | H041 | 119.7° | 120.0° |
| C02 | C01 | C06 | 121.2° | 120.1° |
| C02 | C01 | H011 | 119.4° | 120.0° |
| C01 | C02 | H021 | 120.1° | 120.0° |
| C04 | C05 | C06 | 119.6° | 120.1° |
| C05 | C04 | H041 | 119.7° | 120.1° |
| C04 | C05 | H051 | 120.2° | 120.0° |
| C01 | C06 | C05 | 119.2° | 120.1° |
| C01 | C06 | S19 | 116.7° | 119.9° |
| C06 | C01 | H011 | 119.4° | 120.0° |
| C05 | C06 | S19 | 124.1° | 119.9° |
| C06 | C05 | H051 | 120.2° | 119.9° |
| C06 | S19 | N22 | 109.0° | 107.2° |
| C06 | S19 | O20 | 104.8° | 106.4° |
| C06 | S19 | O21 | 108.2° | 106.4° |
| N22 | S19 | O20 | 112.4° | 106.4° |
| N22 | S19 | O21 | 111.6° | 106.4° |
| S19 | N22 | H221 | 109.5° | 120.0° |
| S19 | N22 | H222 | 109.5° | 120.0° |
| O20 | S19 | O21 | 110.5° | 123.2° |
| H092 | C09 | H091 | 109.5° | 109.5° |
| H221 | N22 | H222 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O18 | C14 | N15 | C13 | 179.9° | 179.9° |
| O18 | C14 | N15 | C16 | 179.9° | 179.7° |
| O18 | C14 | C13 | C12 | 179.8° | 179.9° |
| O18 | C14 | C13 | H131 | 0.1° | 0.1° |
| O18 | C14 | N15 | H1 | 0.1° | 0.1° |
| C14 | N15 | C16 | H1 | 180.0° | 179.6° |
| C14 | N15 | C16 | O17 | 179.8° | 179.7° |
| C14 | N15 | C16 | N11 | 0.4° | 0.4° |
| N15 | C14 | C13 | C12 | 0.2° | 0.1° |
| N15 | C14 | C13 | H131 | 179.8° | 179.9° |
| C16 | N15 | C14 | C13 | 0.2° | 0.4° |
| N15 | C16 | O17 | N11 | 179.4° | 179.9° |
| N15 | C16 | N11 | C12 | 0.7° | 0.1° |
| N15 | C16 | N11 | C09 | 179.3° | 179.9° |
| C14 | C13 | C12 | H131 | 180.0° | 180.0° |
| C14 | C13 | C12 | N11 | 0.5° | 0.2° |
| C14 | C13 | C12 | H121 | 179.5° | 180.0° |
| C13 | C14 | N15 | H1 | 179.8° | 180.0° |
| O17 | C16 | N11 | C12 | 179.9° | 180.0° |
| O17 | C16 | N11 | C09 | 1.3° | 0.0° |
| O17 | C16 | N15 | H1 | 0.1° | 0.1° |
| C16 | N11 | C12 | C13 | 0.7° | 0.2° |
| C16 | N11 | C12 | C09 | 178.6° | 179.9° |
| C16 | N11 | C09 | C08 | 71.7° | 89.9° |
| C16 | N11 | C12 | H121 | 179.3° | 180.0° |
| C16 | N11 | C09 | H092 | 47.7° | 30.0° |
| C16 | N11 | C09 | H091 | 168.8° | 150.1° |
| N11 | C16 | N15 | H1 | 179.6° | 180.0° |
| C13 | C12 | N11 | H121 | 180.0° | 179.8° |
| C13 | C12 | N11 | C09 | 179.3° | 179.8° |
| C12 | N11 | C09 | C08 | 106.9° | 90.0° |
| C12 | N11 | C09 | H092 | 133.7° | 150.0° |
| C12 | N11 | C09 | H091 | 12.5° | 30.0° |
| N11 | C12 | C13 | H131 | 179.5° | 179.8° |
| N11 | C09 | C08 | H092 | 119.4° | 119.9° |
| N11 | C09 | C08 | H091 | 119.4° | 120.0° |
| N11 | C09 | C08 | O10 | 16.2° | 0.1° |
| N11 | C09 | C08 | N07 | 163.7° | 180.0° |
| C09 | N11 | C12 | H121 | 0.7° | 0.0° |
| N11 | C09 | H092 | H091 | 121.7° | 120.0° |
| C09 | C08 | O10 | N07 | 179.9° | 179.9° |
| C09 | C08 | N07 | C03 | 177.0° | 174.7° |
| C08 | C09 | H092 | H091 | 121.7° | 120.0° |
| C09 | C08 | N07 | H071 | 3.0° | 5.4° |
| O10 | C08 | N07 | C03 | 3.0° | 5.2° |
| O10 | C08 | C09 | H092 | 135.7° | 120.0° |
| O10 | C08 | C09 | H091 | 103.2° | 120.0° |
| O10 | C08 | N07 | H071 | 177.1° | 174.7° |
| C08 | N07 | C03 | H071 | 180.0° | 179.9° |
| C08 | N07 | C03 | C02 | 22.0° | 33.3° |
| C08 | N07 | C03 | C04 | 155.0° | 146.7° |
| N07 | C08 | C09 | H092 | 44.3° | 60.1° |
| N07 | C08 | C09 | H091 | 76.9° | 60.0° |
| N07 | C03 | C02 | C04 | 177.0° | 180.0° |
| N07 | C03 | C02 | C01 | 177.8° | 180.0° |
| N07 | C03 | C04 | C05 | 178.8° | 180.0° |
| N07 | C03 | C02 | H021 | 2.2° | 0.1° |
| N07 | C03 | C04 | H041 | 1.2° | 0.0° |
| C03 | C02 | C01 | H021 | 180.0° | 179.9° |
| C02 | C03 | C04 | C05 | 1.7° | 0.0° |
| C03 | C02 | C01 | C06 | 0.2° | 0.0° |
| C03 | C02 | C01 | H011 | 179.8° | 179.8° |
| C02 | C03 | C04 | H041 | 178.3° | 180.0° |
| C02 | C03 | N07 | H071 | 158.0° | 146.8° |
| C04 | C03 | C02 | C01 | 0.8° | 0.0° |
| C03 | C04 | C05 | H041 | 180.0° | 180.0° |
| C03 | C04 | C05 | C06 | 1.8° | 0.0° |
| C04 | C03 | C02 | H021 | 179.2° | 179.9° |
| C03 | C04 | C05 | H051 | 178.2° | 179.9° |
| C04 | C03 | N07 | H071 | 24.9° | 33.2° |
| C02 | C01 | C06 | H011 | 180.0° | 179.8° |
| C02 | C01 | C06 | C05 | 0.3° | 0.0° |
| C02 | C01 | C06 | S19 | 180.0° | 179.7° |
| C04 | C05 | C06 | C01 | 1.1° | 0.1° |
| C04 | C05 | C06 | H051 | 180.0° | 179.9° |
| C04 | C05 | C06 | S19 | 179.2° | 179.7° |
| C01 | C06 | C05 | S19 | 179.7° | 179.7° |
| C01 | C06 | S19 | N22 | 129.9° | 90.0° |
| C01 | C06 | S19 | O20 | 9.4° | 156.4° |
| C01 | C06 | S19 | O21 | 108.5° | 23.5° |
| C06 | C01 | C02 | H021 | 179.8° | 179.9° |
| C01 | C06 | C05 | H051 | 178.9° | 180.0° |
| C05 | C06 | S19 | N22 | 50.4° | 90.3° |
| C05 | C06 | S19 | O20 | 170.9° | 23.3° |
| C05 | C06 | S19 | O21 | 71.2° | 156.2° |
| C05 | C06 | C01 | H011 | 179.7° | 179.7° |
| C06 | C05 | C04 | H041 | 178.2° | 180.0° |
| C06 | S19 | N22 | O20 | 115.7° | 113.6° |
| C06 | S19 | N22 | O21 | 119.5° | 113.5° |
| C06 | S19 | O20 | O21 | 116.4° | 122.9° |
| S19 | C06 | C01 | H011 | 0.1° | 0.0° |
| S19 | C06 | C05 | H051 | 0.8° | 0.4° |
| C06 | S19 | N22 | H221 | 180.0° | 0.0° |
| C06 | S19 | N22 | H222 | 60.0° | 180.0° |
| N22 | S19 | O20 | O21 | 125.3° | 123.0° |
| S19 | N22 | H221 | H222 | 120.0° | 180.0° |
| O20 | S19 | N22 | H221 | 64.3° | 113.5° |
| O20 | S19 | N22 | H222 | 55.7° | 66.5° |
| O21 | S19 | N22 | H221 | 60.5° | 113.5° |
| O21 | S19 | N22 | H222 | 179.5° | 66.5° |
| H121 | C12 | C13 | H131 | 0.5° | 0.0° |
| H011 | C01 | C02 | H021 | 0.2° | 0.3° |
| H041 | C04 | C05 | H051 | 1.8° | 0.1° |
