QQ9
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 | 1.53Å | 1.47Å | |
| C05 | C04 | sing | 1.53Å | 1.47Å | |
| C06 | C05 | sing | 1.53Å | 1.53Å | |
| N07 | C06 | sing | 1.47Å | 1.50Å | |
| C10 | C09 | doub | 1.41Å | 1.41Å | Aromatic |
| C11 | C10 | sing | 1.46Å | 1.41Å | Aromatic |
| C12 | C11 | doub | 1.34Å | 1.39Å | Aromatic |
| N13 | C12 | sing | 1.37Å | 1.32Å | Aromatic |
| C14 | N13 | sing | 1.38Å | 1.34Å | Aromatic |
| N15 | C14 | doub | 1.32Å | 1.33Å | Aromatic |
| C16 | N15 | sing | 1.32Å | 1.32Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C09 | C08 | sing | 1.48Å | 1.52Å | |
| O18 | C08 | doub | 1.22Å | 1.18Å | |
| C08 | N07 | sing | 1.35Å | 1.44Å | |
| C19 | N07 | sing | 1.47Å | 1.50Å | |
| C03 | C02 | sing | 1.51Å | 1.57Å | |
| O20 | C02 | sing | 1.34Å | 1.26Å | |
| C03 | C19 | sing | 1.53Å | 1.54Å | |
| C09 | C17 | sing | 1.40Å | 1.39Å | Aromatic |
| C10 | C14 | sing | 1.41Å | 1.37Å | Aromatic |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | 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 | |
| N13 | H131 | sing | 0.97Å | 1.00Å | |
| O20 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | C03 | 120.2° | 120.0° |
| O01 | C02 | O20 | 120.1° | 120.0° |
| C03 | C04 | C05 | 113.1° | 109.5° |
| C04 | C03 | C02 | 108.0° | 109.5° |
| C04 | C03 | C19 | 113.5° | 109.3° |
| C04 | C03 | H031 | 109.8° | 109.6° |
| C03 | C04 | H041 | 108.5° | 109.4° |
| C03 | C04 | H042 | 108.5° | 109.4° |
| C04 | C05 | C06 | 110.2° | 109.3° |
| C05 | C04 | H041 | 108.6° | 109.5° |
| C05 | C04 | H042 | 108.6° | 109.5° |
| C04 | C05 | H051 | 109.3° | 109.5° |
| C04 | C05 | H052 | 109.3° | 109.5° |
| C05 | C06 | N07 | 109.9° | 108.8° |
| C06 | C05 | H051 | 109.3° | 109.5° |
| C06 | C05 | H052 | 109.3° | 109.6° |
| C05 | C06 | H062 | 109.4° | 109.6° |
| C05 | C06 | H061 | 109.4° | 109.6° |
| C06 | N07 | C08 | 123.4° | 120.6° |
| C06 | N07 | C19 | 110.5° | 118.7° |
| N07 | C06 | H062 | 109.4° | 109.6° |
| N07 | C06 | H061 | 109.4° | 109.7° |
| C09 | C10 | C11 | 135.9° | 134.4° |
| C10 | C09 | C08 | 120.5° | 121.1° |
| C10 | C09 | C17 | 119.3° | 117.8° |
| C09 | C10 | C14 | 118.5° | 119.3° |
| C10 | C11 | C12 | 106.7° | 106.9° |
| C11 | C10 | C14 | 105.6° | 106.3° |
| C10 | C11 | H111 | 126.7° | 126.5° |
| C11 | C12 | N13 | 108.3° | 109.9° |
| C11 | C12 | H121 | 125.8° | 125.0° |
| C12 | C11 | H111 | 126.6° | 126.6° |
| C12 | N13 | C14 | 110.0° | 110.0° |
| N13 | C12 | H121 | 125.8° | 125.0° |
| C12 | N13 | H131 | 125.0° | 125.0° |
| N13 | C14 | N15 | 129.8° | 133.2° |
| N13 | C14 | C10 | 109.3° | 106.9° |
| C14 | N13 | H131 | 125.0° | 125.0° |
| C14 | N15 | C16 | 122.0° | 122.1° |
| N15 | C14 | C10 | 120.9° | 119.9° |
| N15 | C16 | C17 | 121.3° | 121.8° |
| N15 | C16 | H161 | 119.4° | 119.1° |
| C16 | C17 | C09 | 118.1° | 119.2° |
| C17 | C16 | H161 | 119.4° | 119.1° |
| C16 | C17 | H171 | 121.0° | 120.4° |
| C09 | C08 | O18 | 119.4° | 120.0° |
| C09 | C08 | N07 | 121.6° | 120.0° |
| C08 | C09 | C17 | 120.2° | 121.1° |
| O18 | C08 | N07 | 119.0° | 120.0° |
| C08 | N07 | C19 | 126.1° | 120.6° |
| N07 | C19 | C03 | 111.2° | 108.8° |
| N07 | C19 | H192 | 109.1° | 109.5° |
| N07 | C19 | H191 | 109.0° | 109.5° |
| C03 | C02 | O20 | 119.7° | 120.0° |
| C02 | C03 | C19 | 108.3° | 109.5° |
| C02 | C03 | H031 | 108.4° | 109.5° |
| C02 | O20 | H1 | 109.5° | 117.0° |
| C03 | C19 | H192 | 109.0° | 109.6° |
| C03 | C19 | H191 | 109.1° | 109.7° |
| C19 | C03 | H031 | 108.8° | 109.5° |
| C09 | C17 | H171 | 121.0° | 120.4° |
| H192 | C19 | H191 | 109.4° | 109.6° |
| H041 | C04 | H042 | 109.4° | 109.5° |
| H051 | C05 | H052 | 109.5° | 109.5° |
| H062 | C06 | H061 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C03 | C04 | 85.8° | 0.2° |
| O01 | C02 | C03 | O20 | 180.0° | 180.0° |
| O01 | C02 | C03 | C19 | 150.9° | 120.0° |
| O01 | C02 | C03 | H031 | 33.0° | 120.0° |
| O01 | C02 | O20 | H1 | 0.0° | 0.1° |
| C03 | C04 | C05 | H041 | 120.6° | 120.0° |
| C03 | C04 | C05 | H042 | 120.5° | 120.0° |
| C03 | C04 | C05 | C06 | 55.0° | 61.4° |
| C04 | C03 | C19 | N07 | 49.2° | 54.6° |
| C04 | C03 | C02 | C19 | 123.2° | 119.8° |
| C04 | C03 | C02 | H031 | 118.8° | 120.2° |
| C04 | C03 | C02 | O20 | 94.1° | 179.8° |
| C04 | C03 | C19 | H031 | 122.5° | 120.0° |
| C04 | C03 | C19 | H192 | 169.5° | 174.4° |
| C04 | C03 | C19 | H191 | 71.0° | 65.2° |
| C03 | C04 | H041 | H042 | 118.3° | 119.9° |
| C03 | C04 | C05 | H051 | 65.1° | 178.6° |
| C03 | C04 | C05 | H052 | 175.2° | 58.6° |
| C04 | C05 | C06 | H051 | 120.1° | 119.9° |
| C04 | C05 | C06 | H052 | 120.1° | 120.0° |
| C04 | C05 | C06 | N07 | 59.7° | 54.7° |
| C05 | C04 | C03 | C02 | 69.7° | 178.7° |
| C05 | C04 | C03 | C19 | 50.3° | 61.4° |
| C05 | C04 | C03 | H031 | 172.3° | 58.6° |
| C05 | C04 | H041 | H042 | 118.3° | 120.0° |
| C04 | C05 | H051 | H052 | 119.6° | 120.1° |
| C04 | C05 | C06 | H062 | 179.7° | 65.1° |
| C04 | C05 | C06 | H061 | 60.4° | 174.6° |
| C05 | C06 | N07 | H062 | 120.1° | 119.8° |
| C05 | C06 | N07 | H061 | 120.1° | 119.9° |
| C05 | C06 | N07 | C08 | 119.3° | 126.4° |
| C05 | C06 | N07 | C19 | 59.7° | 53.6° |
| C06 | C05 | C04 | H041 | 175.6° | 58.6° |
| C06 | C05 | C04 | H042 | 65.5° | 178.6° |
| C06 | C05 | H051 | H052 | 119.7° | 120.1° |
| C05 | C06 | H062 | H061 | 119.8° | 120.3° |
| C06 | N07 | C08 | C09 | 179.8° | 5.8° |
| C06 | N07 | C08 | O18 | 0.9° | 174.2° |
| C06 | N07 | C08 | C19 | 178.8° | 180.0° |
| C06 | N07 | C19 | C03 | 53.9° | 53.6° |
| C06 | N07 | C19 | H192 | 174.2° | 173.4° |
| C06 | N07 | C19 | H191 | 66.4° | 66.4° |
| N07 | C06 | C05 | H051 | 60.4° | 174.6° |
| N07 | C06 | C05 | H052 | 179.8° | 65.3° |
| N07 | C06 | H062 | H061 | 119.8° | 120.4° |
| C09 | C10 | C11 | C14 | 179.2° | 179.8° |
| C09 | C10 | C11 | C12 | 179.4° | 179.9° |
| C09 | C10 | C14 | N13 | 179.9° | 180.0° |
| C09 | C10 | C14 | N15 | 0.1° | 0.6° |
| C10 | C09 | C17 | C16 | 0.1° | 0.0° |
| C10 | C09 | C08 | C17 | 179.1° | 180.0° |
| C10 | C09 | C08 | O18 | 119.0° | 53.6° |
| C10 | C09 | C08 | N07 | 59.9° | 126.4° |
| C10 | C09 | C17 | H171 | 179.9° | 180.0° |
| C09 | C10 | C11 | H111 | 0.6° | 0.1° |
| C10 | C11 | C12 | H111 | 180.0° | 179.9° |
| C10 | C11 | C12 | N13 | 0.1° | 0.3° |
| C11 | C10 | C14 | N13 | 0.5° | 0.2° |
| C11 | C10 | C14 | N15 | 179.4° | 179.6° |
| C11 | C10 | C09 | C08 | 1.3° | 0.0° |
| C11 | C10 | C09 | C17 | 179.6° | 180.0° |
| C10 | C11 | C12 | H121 | 179.9° | 180.0° |
| C11 | C12 | N13 | H121 | 180.0° | 179.6° |
| C11 | C12 | N13 | C14 | 0.4° | 0.2° |
| C12 | C11 | C10 | C14 | 0.3° | 0.3° |
| C11 | C12 | N13 | H131 | 179.5° | 179.8° |
| C12 | N13 | C14 | H131 | 180.0° | 180.0° |
| C12 | N13 | C14 | N15 | 179.3° | 179.3° |
| C12 | N13 | C14 | C10 | 0.6° | 0.0° |
| N13 | C12 | C11 | H111 | 179.9° | 179.7° |
| N13 | C14 | N15 | C10 | 179.9° | 179.2° |
| N13 | C14 | N15 | C16 | 179.2° | 179.8° |
| C14 | N13 | C12 | H121 | 179.5° | 179.8° |
| C14 | N15 | C16 | C17 | 1.2° | 0.3° |
| C14 | N15 | C16 | H161 | 178.8° | 180.0° |
| N15 | C14 | N13 | H131 | 0.7° | 0.7° |
| N15 | C16 | C17 | H161 | 180.0° | 179.7° |
| N15 | C16 | C17 | C09 | 0.8° | 0.0° |
| C16 | N15 | C14 | C10 | 0.8° | 0.6° |
| N15 | C16 | C17 | H171 | 179.2° | 180.0° |
| C16 | C17 | C09 | C08 | 179.2° | 180.0° |
| C16 | C17 | C09 | H171 | 180.0° | 180.0° |
| C09 | C08 | O18 | N07 | 178.9° | 180.0° |
| C09 | C08 | N07 | C19 | 1.3° | 174.2° |
| C08 | C09 | C10 | C14 | 179.6° | 179.7° |
| C08 | C09 | C17 | H171 | 0.9° | 0.0° |
| O18 | C08 | N07 | C19 | 179.8° | 5.8° |
| O18 | C08 | C09 | C17 | 60.1° | 126.4° |
| C08 | N07 | C19 | C03 | 125.0° | 126.4° |
| N07 | C08 | C09 | C17 | 121.0° | 53.6° |
| C08 | N07 | C19 | H192 | 4.8° | 6.6° |
| C08 | N07 | C19 | H191 | 114.7° | 113.7° |
| C08 | N07 | C06 | H062 | 0.8° | 113.8° |
| C08 | N07 | C06 | H061 | 120.6° | 6.5° |
| N07 | C19 | C03 | C02 | 70.6° | 174.6° |
| N07 | C19 | C03 | H192 | 120.3° | 119.8° |
| N07 | C19 | C03 | H191 | 120.3° | 119.8° |
| N07 | C19 | H192 | H191 | 119.2° | 120.2° |
| N07 | C19 | C03 | H031 | 171.7° | 65.4° |
| C19 | N07 | C06 | H062 | 179.8° | 66.2° |
| C19 | N07 | C06 | H061 | 60.4° | 173.4° |
| C02 | C03 | C19 | H031 | 117.6° | 120.0° |
| C02 | C03 | C19 | H192 | 49.7° | 65.6° |
| C02 | C03 | C19 | H191 | 169.1° | 54.8° |
| C02 | C03 | C04 | H041 | 50.8° | 61.3° |
| C02 | C03 | C04 | H042 | 169.7° | 58.7° |
| C03 | C02 | O20 | H1 | 180.0° | 180.0° |
| O20 | C02 | C03 | C19 | 29.1° | 60.0° |
| O20 | C02 | C03 | H031 | 147.0° | 60.0° |
| C03 | C19 | H192 | H191 | 119.2° | 120.5° |
| C19 | C03 | C04 | H041 | 170.9° | 58.7° |
| C19 | C03 | C04 | H042 | 70.3° | 178.6° |
| C17 | C09 | C10 | C14 | 0.5° | 0.3° |
| C09 | C17 | C16 | H161 | 179.2° | 179.7° |
| C14 | C10 | C11 | H111 | 179.7° | 179.7° |
| C10 | C14 | N13 | H131 | 179.3° | 180.0° |
| H161 | C16 | C17 | H171 | 0.8° | 0.3° |
| H121 | C12 | C11 | H111 | 0.1° | 0.1° |
| H121 | C12 | N13 | H131 | 0.5° | 0.2° |
| H192 | C19 | C03 | H031 | 68.0° | 54.4° |
| H191 | C19 | C03 | H031 | 51.5° | 174.8° |
| H031 | C03 | C04 | H041 | 67.1° | 178.6° |
| H031 | C03 | C04 | H042 | 51.8° | 61.4° |
| H041 | C04 | C05 | H051 | 55.5° | 61.3° |
| H041 | C04 | C05 | H052 | 64.3° | 178.6° |
| H042 | C04 | C05 | H051 | 174.4° | 58.7° |
| H042 | C04 | C05 | H052 | 54.6° | 61.3° |
| H051 | C05 | C06 | H062 | 59.6° | 54.8° |
| H051 | C05 | C06 | H061 | 179.5° | 65.5° |
| H052 | C05 | C06 | H062 | 60.2° | 174.9° |
| H052 | C05 | C06 | H061 | 59.7° | 54.6° |
