Q9X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N15 | C13 | sing | 1.38Å | 1.35Å | |
| C18 | N17 | sing | 1.47Å | 1.53Å | |
| N12 | C13 | doub | 1.33Å | 1.40Å | Aromatic |
| N12 | C11 | sing | 1.32Å | 1.34Å | Aromatic |
| C13 | N14 | sing | 1.33Å | 1.37Å | Aromatic |
| N17 | C16 | sing | 1.47Å | 1.45Å | |
| N17 | C19 | sing | 1.47Å | 1.51Å | |
| C16 | C11 | sing | 1.51Å | 1.53Å | |
| C11 | N10 | doub | 1.32Å | 1.34Å | Aromatic |
| N14 | C09 | doub | 1.33Å | 1.34Å | Aromatic |
| C19 | C20 | sing | 1.51Å | 1.47Å | |
| C09 | N10 | sing | 1.33Å | 1.40Å | Aromatic |
| C09 | N08 | sing | 1.38Å | 1.34Å | |
| C20 | C21 | doub | 1.33Å | 1.35Å | Aromatic |
| C20 | S24 | sing | 1.76Å | 1.72Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.37Å | Aromatic |
| N08 | C05 | sing | 1.40Å | 1.42Å | |
| S24 | C23 | sing | 1.76Å | 1.68Å | Aromatic |
| C22 | C23 | doub | 1.33Å | 1.37Å | Aromatic |
| C05 | C04 | doub | 1.39Å | 1.39Å | Aromatic |
| C05 | C06 | sing | 1.39Å | 1.38Å | Aromatic |
| C23 | BR25 | sing | 1.89Å | 1.87Å | |
| C04 | C03 | sing | 1.38Å | 1.40Å | Aromatic |
| C06 | C07 | doub | 1.38Å | 1.42Å | Aromatic |
| C03 | C02 | doub | 1.38Å | 1.38Å | Aromatic |
| C07 | C02 | sing | 1.38Å | 1.38Å | Aromatic |
| C02 | C01 | sing | 1.51Å | 1.54Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C18 | H183 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| N08 | H081 | sing | 0.97Å | 1.00Å | |
| N15 | H151 | sing | 0.97Å | 1.00Å | |
| N15 | H152 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N15 | C13 | N12 | 118.0° | 120.0° |
| N15 | C13 | N14 | 114.8° | 120.0° |
| C13 | N15 | H151 | 109.5° | 120.0° |
| C13 | N15 | H152 | 109.4° | 120.0° |
| C18 | N17 | C16 | 107.6° | 111.0° |
| C18 | N17 | C19 | 109.0° | 111.0° |
| N17 | C18 | H183 | 109.5° | 109.5° |
| N17 | C18 | H181 | 109.5° | 109.5° |
| N17 | C18 | H182 | 109.5° | 109.4° |
| C13 | N12 | C11 | 112.0° | 120.1° |
| N12 | C13 | N14 | 127.1° | 119.9° |
| N12 | C11 | C16 | 112.8° | 119.9° |
| N12 | C11 | N10 | 127.4° | 120.2° |
| C13 | N14 | C09 | 113.2° | 119.8° |
| C16 | N17 | C19 | 110.7° | 111.0° |
| N17 | C16 | C11 | 113.9° | 109.5° |
| N17 | C16 | H161 | 108.3° | 109.5° |
| N17 | C16 | H162 | 108.4° | 109.5° |
| N17 | C19 | C20 | 116.3° | 109.4° |
| N17 | C19 | H191 | 107.8° | 109.5° |
| N17 | C19 | H192 | 107.7° | 109.4° |
| C16 | C11 | N10 | 119.8° | 119.9° |
| C11 | C16 | H161 | 108.3° | 109.5° |
| C11 | C16 | H162 | 108.3° | 109.4° |
| C11 | N10 | C09 | 114.5° | 120.1° |
| N14 | C09 | N10 | 125.7° | 119.9° |
| N14 | C09 | N08 | 117.9° | 120.1° |
| C19 | C20 | C21 | 125.1° | 125.2° |
| C19 | C20 | S24 | 122.1° | 125.2° |
| C20 | C19 | H191 | 107.7° | 109.5° |
| C20 | C19 | H192 | 107.7° | 109.5° |
| N10 | C09 | N08 | 116.4° | 120.0° |
| C09 | N08 | C05 | 130.4° | 120.0° |
| C09 | N08 | H081 | 114.8° | 120.0° |
| C21 | C20 | S24 | 112.8° | 109.6° |
| C20 | C21 | C22 | 113.0° | 114.9° |
| C20 | C21 | H211 | 123.5° | 122.5° |
| C20 | S24 | C23 | 88.5° | 91.0° |
| C21 | C22 | C23 | 110.8° | 114.9° |
| C22 | C21 | H211 | 123.5° | 122.6° |
| C21 | C22 | H221 | 124.6° | 122.5° |
| N08 | C05 | C04 | 122.3° | 120.1° |
| N08 | C05 | C06 | 117.4° | 120.1° |
| C05 | N08 | H081 | 114.8° | 120.0° |
| S24 | C23 | C22 | 114.9° | 109.6° |
| S24 | C23 | BR25 | 121.5° | 125.2° |
| C22 | C23 | BR25 | 123.5° | 125.2° |
| C23 | C22 | H221 | 124.6° | 122.6° |
| C04 | C05 | C06 | 120.2° | 119.8° |
| C05 | C04 | C03 | 119.3° | 120.0° |
| C05 | C04 | H041 | 120.3° | 120.0° |
| C05 | C06 | C07 | 119.5° | 120.0° |
| C05 | C06 | H061 | 120.3° | 120.0° |
| C04 | C03 | C02 | 121.2° | 120.0° |
| C04 | C03 | H031 | 119.4° | 119.9° |
| C03 | C04 | H041 | 120.3° | 120.0° |
| C06 | C07 | C02 | 120.4° | 120.0° |
| C07 | C06 | H061 | 120.2° | 120.0° |
| C06 | C07 | H071 | 119.8° | 120.0° |
| C03 | C02 | C07 | 119.3° | 120.2° |
| C03 | C02 | C01 | 120.0° | 119.9° |
| C02 | C03 | H031 | 119.4° | 120.0° |
| C07 | C02 | C01 | 120.7° | 119.9° |
| C02 | C07 | H071 | 119.8° | 120.0° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C01 | H013 | 109.4° | 109.4° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| H011 | C01 | H013 | 109.5° | 109.5° |
| H011 | C01 | H012 | 109.4° | 109.5° |
| H013 | C01 | H012 | 109.5° | 109.4° |
| H161 | C16 | H162 | 109.5° | 109.5° |
| H183 | C18 | H181 | 109.5° | 109.5° |
| H183 | C18 | H182 | 109.5° | 109.5° |
| H181 | C18 | H182 | 109.4° | 109.5° |
| H191 | C19 | H192 | 109.5° | 109.5° |
| H151 | N15 | H152 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N15 | C13 | N12 | N14 | 176.5° | 179.9° |
| N15 | C13 | N12 | C11 | 178.5° | 179.9° |
| N15 | C13 | N14 | C09 | 179.2° | 180.0° |
| C13 | N15 | H151 | H152 | 120.0° | 179.9° |
| C18 | N17 | C16 | C19 | 119.1° | 123.9° |
| C18 | N17 | C16 | C11 | 166.9° | 66.0° |
| C18 | N17 | C19 | C20 | 60.1° | 66.1° |
| C18 | N17 | C16 | H161 | 46.3° | 174.0° |
| C18 | N17 | C16 | H162 | 72.4° | 54.0° |
| N17 | C18 | H183 | H181 | 120.0° | 120.0° |
| N17 | C18 | H183 | H182 | 120.0° | 120.0° |
| N17 | C18 | H181 | H182 | 120.0° | 120.0° |
| C18 | N17 | C19 | H191 | 60.9° | 53.9° |
| C18 | N17 | C19 | H192 | 178.9° | 174.0° |
| C13 | N12 | C11 | C16 | 177.1° | 180.0° |
| C13 | N12 | C11 | N10 | 1.8° | 0.0° |
| N12 | C13 | N14 | C09 | 4.2° | 0.1° |
| N12 | C13 | N15 | H151 | 0.0° | 0.1° |
| N12 | C13 | N15 | H152 | 120.0° | 180.0° |
| C11 | N12 | C13 | N14 | 2.0° | 0.0° |
| N12 | C11 | C16 | N17 | 35.6° | 90.0° |
| N12 | C11 | C16 | N10 | 179.0° | 180.0° |
| N12 | C11 | N10 | C09 | 2.7° | 0.1° |
| N12 | C11 | C16 | H161 | 85.0° | 150.0° |
| N12 | C11 | C16 | H162 | 156.3° | 30.0° |
| C13 | N14 | C09 | N10 | 3.1° | 0.1° |
| C13 | N14 | C09 | N08 | 178.6° | 180.0° |
| N14 | C13 | N15 | H151 | 177.0° | 180.0° |
| N14 | C13 | N15 | H152 | 56.9° | 0.1° |
| N17 | C16 | C11 | H161 | 120.6° | 120.0° |
| N17 | C16 | C11 | H162 | 120.7° | 120.0° |
| N17 | C16 | C11 | N10 | 145.4° | 90.0° |
| C16 | N17 | C19 | C20 | 58.1° | 170.0° |
| N17 | C16 | H161 | H162 | 118.0° | 120.0° |
| C16 | N17 | C18 | H183 | 180.0° | 60.0° |
| C16 | N17 | C18 | H181 | 60.0° | 180.0° |
| C16 | N17 | C18 | H182 | 60.0° | 60.0° |
| C16 | N17 | C19 | H191 | 179.1° | 70.0° |
| C16 | N17 | C19 | H192 | 62.9° | 50.0° |
| C19 | N17 | C16 | C11 | 74.0° | 170.0° |
| N17 | C19 | C20 | H191 | 121.0° | 120.0° |
| N17 | C19 | C20 | H192 | 121.0° | 119.9° |
| N17 | C19 | C20 | C21 | 92.3° | 90.0° |
| N17 | C19 | C20 | S24 | 90.3° | 89.8° |
| C19 | N17 | C16 | H161 | 165.4° | 50.0° |
| C19 | N17 | C16 | H162 | 46.7° | 70.0° |
| C19 | N17 | C18 | H183 | 59.9° | 176.1° |
| C19 | N17 | C18 | H181 | 60.2° | 56.0° |
| C19 | N17 | C18 | H182 | 179.9° | 63.9° |
| N17 | C19 | H191 | H192 | 116.9° | 120.0° |
| C16 | C11 | N10 | C09 | 176.1° | 180.0° |
| C11 | C16 | H161 | H162 | 118.0° | 120.0° |
| C11 | N10 | C09 | N14 | 0.0° | 0.1° |
| C11 | N10 | C09 | N08 | 178.4° | 180.0° |
| N10 | C11 | C16 | H161 | 94.0° | 30.1° |
| N10 | C11 | C16 | H162 | 24.7° | 150.0° |
| N14 | C09 | N10 | N08 | 178.4° | 179.9° |
| N14 | C09 | N08 | C05 | 167.4° | 5.6° |
| N14 | C09 | N08 | H081 | 12.6° | 174.4° |
| C19 | C20 | C21 | S24 | 177.6° | 179.8° |
| C19 | C20 | C21 | C22 | 177.6° | 179.8° |
| C19 | C20 | S24 | C23 | 178.5° | 179.8° |
| C19 | C20 | C21 | H211 | 2.4° | 0.2° |
| C20 | C19 | H191 | H192 | 116.9° | 120.0° |
| N10 | C09 | N08 | C05 | 14.1° | 174.3° |
| N10 | C09 | N08 | H081 | 165.8° | 5.7° |
| C09 | N08 | C05 | H081 | 180.0° | 180.0° |
| C09 | N08 | C05 | C04 | 138.6° | 142.4° |
| C09 | N08 | C05 | C06 | 41.5° | 37.6° |
| C20 | C21 | C22 | H211 | 180.0° | 179.9° |
| C21 | C20 | S24 | C23 | 0.9° | 0.0° |
| C20 | C21 | C22 | C23 | 1.0° | 0.1° |
| C20 | C21 | C22 | H221 | 179.0° | 179.9° |
| C21 | C20 | C19 | H191 | 28.7° | 150.0° |
| C21 | C20 | C19 | H192 | 146.7° | 29.9° |
| S24 | C20 | C21 | C22 | 0.1° | 0.0° |
| C20 | S24 | C23 | C22 | 1.5° | 0.0° |
| C20 | S24 | C23 | BR25 | 179.2° | 180.0° |
| S24 | C20 | C21 | H211 | 179.9° | 180.0° |
| S24 | C20 | C19 | H191 | 148.6° | 30.2° |
| S24 | C20 | C19 | H192 | 30.6° | 150.3° |
| C21 | C22 | C23 | S24 | 1.8° | 0.0° |
| C21 | C22 | C23 | H221 | 180.0° | 180.0° |
| C21 | C22 | C23 | BR25 | 179.4° | 180.0° |
| N08 | C05 | C04 | C06 | 179.9° | 179.9° |
| N08 | C05 | C04 | C03 | 179.8° | 180.0° |
| N08 | C05 | C06 | C07 | 179.2° | 179.8° |
| N08 | C05 | C04 | H041 | 0.2° | 0.0° |
| N08 | C05 | C06 | H061 | 0.9° | 0.0° |
| S24 | C23 | C22 | BR25 | 177.6° | 180.0° |
| S24 | C23 | C22 | H221 | 178.2° | 179.9° |
| C23 | C22 | C21 | H211 | 179.0° | 180.0° |
| C05 | C04 | C03 | H041 | 180.0° | 180.0° |
| C04 | C05 | C06 | C07 | 0.8° | 0.3° |
| C05 | C04 | C03 | C02 | 0.6° | 0.1° |
| C05 | C04 | C03 | H031 | 179.4° | 180.0° |
| C04 | C05 | C06 | H061 | 179.2° | 180.0° |
| C04 | C05 | N08 | H081 | 41.4° | 37.5° |
| C06 | C05 | C04 | C03 | 0.2° | 0.1° |
| C05 | C06 | C07 | H061 | 180.0° | 179.8° |
| C05 | C06 | C07 | C02 | 0.6° | 0.5° |
| C06 | C05 | C04 | H041 | 179.8° | 180.0° |
| C05 | C06 | C07 | H071 | 179.4° | 180.0° |
| C06 | C05 | N08 | H081 | 138.5° | 142.4° |
| BR25 | C23 | C22 | H221 | 0.6° | 0.0° |
| C04 | C03 | C02 | H031 | 180.0° | 179.9° |
| C04 | C03 | C02 | C07 | 0.7° | 0.3° |
| C04 | C03 | C02 | C01 | 179.9° | 180.0° |
| C06 | C07 | C02 | C03 | 0.1° | 0.5° |
| C06 | C07 | C02 | H071 | 180.0° | 179.5° |
| C06 | C07 | C02 | C01 | 179.3° | 179.8° |
| C03 | C02 | C07 | C01 | 179.2° | 179.8° |
| C03 | C02 | C01 | H011 | 89.6° | 90.0° |
| C03 | C02 | C01 | H013 | 150.4° | 150.0° |
| C03 | C02 | C01 | H012 | 30.4° | 30.1° |
| C02 | C03 | C04 | H041 | 179.4° | 180.0° |
| C03 | C02 | C07 | H071 | 179.9° | 180.0° |
| C07 | C02 | C01 | H011 | 89.6° | 90.2° |
| C07 | C02 | C01 | H013 | 30.4° | 29.8° |
| C07 | C02 | C01 | H012 | 150.4° | 149.7° |
| C07 | C02 | C03 | H031 | 179.3° | 179.8° |
| C02 | C07 | C06 | H061 | 179.3° | 179.8° |
| C02 | C01 | H011 | H013 | 120.0° | 120.0° |
| C02 | C01 | H011 | H012 | 120.0° | 120.0° |
| C02 | C01 | H013 | H012 | 120.0° | 120.0° |
| C01 | C02 | C03 | H031 | 0.1° | 0.1° |
| C01 | C02 | C07 | H071 | 0.7° | 0.2° |
| H211 | C21 | C22 | H221 | 1.0° | 0.0° |
| H011 | C01 | H013 | H012 | 120.0° | 120.1° |
| H031 | C03 | C04 | H041 | 0.6° | 0.1° |
| H061 | C06 | C07 | H071 | 0.7° | 0.2° |
| H183 | C18 | H181 | H182 | 120.0° | 120.0° |
