QY0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | O01 | sing | 1.43Å | 1.41Å | |
| C03 | C02 | sing | 1.53Å | 1.53Å | |
| C04 | C03 | sing | 1.53Å | 1.53Å | |
| C05 | C04 | sing | 1.53Å | 1.53Å | |
| C06 | C05 | sing | 1.53Å | 1.54Å | |
| C07 | C06 | sing | 1.53Å | 1.53Å | |
| N08 | C07 | sing | 1.47Å | 1.47Å | |
| C09 | N08 | sing | 1.38Å | 1.45Å | |
| C10 | C09 | doub | 1.40Å | 1.42Å | Aromatic |
| C11 | C10 | sing | 1.46Å | 1.40Å | Aromatic |
| C12 | C11 | doub | 1.34Å | 1.39Å | Aromatic |
| N13 | C12 | sing | 1.37Å | 1.34Å | Aromatic |
| C14 | N13 | sing | 1.37Å | 1.37Å | Aromatic |
| N15 | C14 | doub | 1.33Å | 1.36Å | Aromatic |
| C16 | N15 | sing | 1.32Å | 1.31Å | Aromatic |
| N17 | C16 | doub | 1.32Å | 1.32Å | Aromatic |
| C02 | C07 | sing | 1.53Å | 1.53Å | |
| C09 | N17 | sing | 1.33Å | 1.33Å | Aromatic |
| C10 | C14 | sing | 1.41Å | 1.37Å | Aromatic |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | 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 | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| N08 | H081 | sing | 0.97Å | 1.00Å | |
| N13 | H131 | sing | 0.97Å | 1.00Å | |
| O01 | H011 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | C03 | 108.5° | 109.5° |
| O01 | C02 | C07 | 108.3° | 109.5° |
| O01 | C02 | H021 | 110.4° | 109.4° |
| C02 | O01 | H011 | 109.5° | 114.0° |
| C02 | C03 | C04 | 109.5° | 109.5° |
| C03 | C02 | C07 | 112.3° | 109.5° |
| C03 | C02 | H021 | 108.6° | 109.5° |
| C02 | C03 | H031 | 109.5° | 109.5° |
| C02 | C03 | H032 | 109.5° | 109.5° |
| C03 | C04 | C05 | 109.4° | 109.5° |
| C04 | C03 | H031 | 109.5° | 109.5° |
| C04 | C03 | H032 | 109.5° | 109.4° |
| C03 | C04 | H041 | 109.5° | 109.5° |
| C03 | C04 | H042 | 109.5° | 109.5° |
| C04 | C05 | C06 | 112.5° | 109.5° |
| C05 | C04 | H041 | 109.5° | 109.4° |
| C05 | C04 | H042 | 109.5° | 109.4° |
| C04 | C05 | H051 | 108.7° | 109.5° |
| C04 | C05 | H052 | 108.7° | 109.4° |
| C05 | C06 | C07 | 113.0° | 109.5° |
| C06 | C05 | H051 | 108.7° | 109.5° |
| C06 | C05 | H052 | 108.7° | 109.5° |
| C05 | C06 | H062 | 108.6° | 109.4° |
| C05 | C06 | H061 | 108.6° | 109.5° |
| C06 | C07 | N08 | 102.5° | 109.5° |
| C06 | C07 | C02 | 110.1° | 109.5° |
| C07 | C06 | H062 | 108.6° | 109.5° |
| C07 | C06 | H061 | 108.6° | 109.5° |
| C06 | C07 | H071 | 109.9° | 109.5° |
| C07 | N08 | C09 | 131.2° | 120.0° |
| N08 | C07 | C02 | 113.3° | 109.5° |
| N08 | C07 | H071 | 110.9° | 109.5° |
| C07 | N08 | H081 | 103.8° | 120.0° |
| N08 | C09 | C10 | 126.1° | 120.8° |
| N08 | C09 | N17 | 115.1° | 120.9° |
| C09 | N08 | H081 | 103.8° | 120.0° |
| C09 | C10 | C11 | 136.5° | 135.2° |
| C10 | C09 | N17 | 118.7° | 118.3° |
| C09 | C10 | C14 | 117.4° | 118.7° |
| C10 | C11 | C12 | 107.8° | 106.9° |
| C11 | C10 | C14 | 106.1° | 106.2° |
| C10 | C11 | H111 | 126.1° | 126.6° |
| C11 | C12 | N13 | 108.0° | 109.8° |
| C12 | C11 | H111 | 126.1° | 126.6° |
| C11 | C12 | H121 | 126.0° | 125.1° |
| C12 | N13 | C14 | 109.2° | 110.0° |
| N13 | C12 | H121 | 126.0° | 125.1° |
| C12 | N13 | H131 | 125.4° | 125.0° |
| N13 | C14 | N15 | 131.2° | 134.3° |
| N13 | C14 | C10 | 108.9° | 107.2° |
| C14 | N13 | H131 | 125.3° | 125.0° |
| C14 | N15 | C16 | 120.6° | 120.7° |
| N15 | C14 | C10 | 120.0° | 118.5° |
| N15 | C16 | N17 | 121.4° | 122.7° |
| N15 | C16 | H161 | 119.3° | 118.7° |
| C16 | N17 | C09 | 121.9° | 121.1° |
| N17 | C16 | H161 | 119.3° | 118.6° |
| C07 | C02 | H021 | 108.7° | 109.5° |
| C02 | C07 | H071 | 109.9° | 109.5° |
| H031 | C03 | H032 | 109.5° | 109.5° |
| H041 | C04 | H042 | 109.5° | 109.5° |
| H051 | C05 | H052 | 109.5° | 109.4° |
| H062 | C06 | H061 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C03 | C07 | 119.7° | 120.0° |
| O01 | C02 | C03 | H021 | 120.1° | 119.9° |
| O01 | C02 | C03 | C04 | 64.0° | 60.0° |
| O01 | C02 | C07 | C06 | 122.5° | 60.0° |
| O01 | C02 | C07 | N08 | 8.5° | 60.0° |
| O01 | C02 | C07 | H021 | 120.0° | 119.9° |
| O01 | C02 | C03 | H031 | 56.0° | 60.0° |
| O01 | C02 | C03 | H032 | 176.0° | 180.0° |
| O01 | C02 | C07 | H071 | 116.2° | 179.9° |
| C02 | C03 | C04 | H031 | 120.0° | 120.1° |
| C02 | C03 | C04 | H032 | 120.0° | 119.9° |
| C02 | C03 | C04 | C05 | 63.1° | 59.9° |
| C03 | C02 | C07 | C06 | 2.7° | 60.0° |
| C03 | C02 | C07 | N08 | 111.3° | 180.0° |
| C03 | C02 | C07 | H021 | 120.2° | 120.0° |
| C02 | C03 | H031 | H032 | 120.0° | 120.0° |
| C02 | C03 | C04 | H041 | 56.9° | 60.0° |
| C02 | C03 | C04 | H042 | 176.9° | 180.0° |
| C03 | C02 | C07 | H071 | 124.0° | 60.0° |
| C03 | C02 | O01 | H011 | 180.0° | 59.9° |
| C03 | C04 | C05 | H041 | 120.0° | 120.0° |
| C03 | C04 | C05 | H042 | 120.0° | 120.0° |
| C03 | C04 | C05 | C06 | 11.9° | 59.9° |
| C04 | C03 | C02 | C07 | 55.6° | 60.0° |
| C04 | C03 | C02 | H021 | 175.9° | 180.0° |
| C04 | C03 | H031 | H032 | 120.0° | 120.0° |
| C03 | C04 | H041 | H042 | 120.0° | 120.0° |
| C03 | C04 | C05 | H051 | 132.3° | 179.9° |
| C03 | C04 | C05 | H052 | 108.6° | 60.0° |
| C04 | C05 | C06 | H051 | 120.5° | 120.1° |
| C04 | C05 | C06 | H052 | 120.5° | 119.9° |
| C04 | C05 | C06 | C07 | 46.8° | 59.9° |
| C05 | C04 | C03 | H031 | 176.9° | 180.0° |
| C05 | C04 | C03 | H032 | 56.9° | 60.0° |
| C05 | C04 | H041 | H042 | 120.0° | 119.9° |
| C04 | C05 | H051 | H052 | 118.6° | 119.9° |
| C04 | C05 | C06 | H062 | 167.4° | 60.0° |
| C04 | C05 | C06 | H061 | 73.7° | 180.0° |
| C05 | C06 | C07 | H062 | 120.5° | 119.9° |
| C05 | C06 | C07 | H061 | 120.5° | 120.0° |
| C05 | C06 | C07 | N08 | 66.5° | 180.0° |
| C05 | C06 | C07 | C02 | 54.3° | 60.0° |
| C06 | C05 | C04 | H041 | 108.1° | 60.1° |
| C06 | C05 | C04 | H042 | 131.8° | 180.0° |
| C06 | C05 | H051 | H052 | 118.6° | 120.0° |
| C05 | C06 | H062 | H061 | 118.3° | 120.0° |
| C05 | C06 | C07 | H071 | 175.5° | 60.0° |
| C06 | C07 | N08 | C02 | 118.6° | 120.0° |
| C06 | C07 | N08 | H071 | 117.3° | 120.0° |
| C06 | C07 | N08 | C09 | 150.6° | 85.0° |
| C06 | C07 | C02 | H071 | 121.3° | 120.0° |
| C06 | C07 | C02 | H021 | 117.5° | 180.0° |
| C07 | C06 | C05 | H051 | 73.6° | 180.0° |
| C07 | C06 | C05 | H052 | 167.3° | 60.0° |
| C07 | C06 | H062 | H061 | 118.4° | 120.0° |
| C06 | C07 | N08 | H081 | 86.6° | 95.0° |
| C07 | N08 | C09 | H081 | 122.8° | 180.0° |
| C07 | N08 | C09 | C10 | 44.3° | 179.7° |
| N08 | C07 | C02 | H071 | 124.7° | 120.0° |
| C07 | N08 | C09 | N17 | 139.9° | 0.0° |
| N08 | C07 | C02 | H021 | 128.4° | 60.0° |
| N08 | C07 | C06 | H062 | 54.0° | 60.0° |
| N08 | C07 | C06 | H061 | 173.0° | 60.0° |
| N08 | C09 | C10 | N17 | 175.7° | 179.8° |
| N08 | C09 | C10 | C11 | 3.5° | 0.0° |
| N08 | C09 | N17 | C16 | 178.5° | 179.7° |
| C09 | N08 | C07 | C02 | 90.8° | 155.0° |
| N08 | C09 | C10 | C14 | 177.9° | 180.0° |
| C09 | N08 | C07 | H071 | 33.4° | 35.0° |
| C09 | C10 | C11 | C14 | 178.7° | 180.0° |
| C09 | C10 | C11 | C12 | 178.7° | 180.0° |
| C09 | C10 | C14 | N13 | 179.0° | 180.0° |
| C09 | C10 | C14 | N15 | 1.1° | 0.0° |
| C10 | C09 | N17 | C16 | 2.3° | 0.5° |
| C09 | C10 | C11 | H111 | 1.3° | 0.1° |
| C10 | C09 | N08 | H081 | 167.0° | 0.3° |
| C10 | C11 | C12 | H111 | 180.0° | 180.0° |
| C10 | C11 | C12 | N13 | 0.1° | 0.0° |
| C11 | C10 | C14 | N13 | 0.0° | 0.0° |
| C11 | C10 | C14 | N15 | 179.9° | 180.0° |
| C11 | C10 | C09 | N17 | 179.2° | 179.8° |
| C10 | C11 | C12 | H121 | 180.0° | 180.0° |
| C11 | C12 | N13 | H121 | 180.0° | 179.9° |
| C11 | C12 | N13 | C14 | 0.1° | 0.0° |
| C12 | C11 | C10 | C14 | 0.0° | 0.0° |
| C11 | C12 | N13 | H131 | 180.0° | 180.0° |
| C12 | N13 | C14 | H131 | 180.0° | 180.0° |
| C12 | N13 | C14 | N15 | 179.9° | 180.0° |
| C12 | N13 | C14 | C10 | 0.1° | 0.0° |
| N13 | C12 | C11 | H111 | 179.9° | 180.0° |
| N13 | C14 | N15 | C10 | 179.9° | 180.0° |
| N13 | C14 | N15 | C16 | 179.9° | 180.0° |
| C14 | N13 | C12 | H121 | 180.0° | 180.0° |
| C14 | N15 | C16 | N17 | 0.1° | 0.2° |
| C14 | N15 | C16 | H161 | 179.9° | 180.0° |
| N15 | C14 | N13 | H131 | 0.1° | 0.0° |
| N15 | C16 | N17 | H161 | 180.0° | 179.8° |
| N15 | C16 | N17 | C09 | 1.3° | 0.5° |
| C16 | N15 | C14 | C10 | 0.1° | 0.0° |
| C07 | C02 | C03 | H031 | 175.6° | 180.0° |
| C07 | C02 | C03 | H032 | 64.4° | 59.9° |
| C02 | C07 | C06 | H062 | 174.8° | 60.0° |
| C02 | C07 | C06 | H061 | 66.2° | 180.0° |
| C02 | C07 | N08 | H081 | 32.0° | 25.0° |
| C07 | C02 | O01 | H011 | 57.8° | 180.0° |
| N17 | C09 | C10 | C14 | 2.2° | 0.3° |
| C09 | N17 | C16 | H161 | 178.7° | 179.7° |
| N17 | C09 | N08 | H081 | 17.1° | 180.0° |
| C14 | C10 | C11 | H111 | 180.0° | 180.0° |
| C10 | C14 | N13 | H131 | 180.0° | 180.0° |
| H021 | C02 | C03 | H031 | 64.1° | 60.0° |
| H021 | C02 | C03 | H032 | 55.9° | 60.1° |
| H021 | C02 | C07 | H071 | 3.8° | 60.0° |
| H021 | C02 | O01 | H011 | 61.1° | 60.0° |
| H031 | C03 | C04 | H041 | 63.1° | 60.0° |
| H031 | C03 | C04 | H042 | 56.9° | 60.0° |
| H032 | C03 | C04 | H041 | 176.9° | 180.0° |
| H032 | C03 | C04 | H042 | 63.1° | 60.0° |
| H041 | C04 | C05 | H051 | 12.4° | 60.0° |
| H041 | C04 | C05 | H052 | 131.4° | 179.9° |
| H042 | C04 | C05 | H051 | 107.7° | 59.9° |
| H042 | C04 | C05 | H052 | 11.4° | 60.0° |
| H051 | C05 | C06 | H062 | 46.9° | 60.0° |
| H051 | C05 | C06 | H061 | 165.8° | 59.9° |
| H052 | C05 | C06 | H062 | 72.2° | 180.0° |
| H052 | C05 | C06 | H061 | 46.8° | 60.0° |
| H062 | C06 | C07 | H071 | 63.9° | 180.0° |
| H061 | C06 | C07 | H071 | 55.0° | 60.0° |
| H071 | C07 | N08 | H081 | 156.1° | 145.0° |
| H111 | C11 | C12 | H121 | 0.0° | 0.0° |
| H121 | C12 | N13 | H131 | 0.0° | 0.1° |
