Q9U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O21 | C20 | doub | 1.21Å | 1.19Å | |
| C20 | C19 | sing | 1.52Å | 1.48Å | |
| C20 | C22 | sing | 1.47Å | 1.51Å | |
| C19 | C16 | sing | 1.53Å | 1.50Å | |
| C01 | C02 | sing | 1.51Å | 1.53Å | |
| C22 | C02 | doub | 1.36Å | 1.39Å | Aromatic |
| C22 | C14 | sing | 1.48Å | 1.41Å | Aromatic |
| C02 | N03 | sing | 1.35Å | 1.36Å | Aromatic |
| C16 | C17 | sing | 1.53Å | 1.54Å | |
| C16 | C18 | sing | 1.53Å | 1.53Å | |
| C16 | C15 | sing | 1.53Å | 1.54Å | |
| C14 | C15 | sing | 1.50Å | 1.60Å | |
| C14 | C04 | doub | 1.34Å | 1.39Å | Aromatic |
| N03 | C04 | sing | 1.38Å | 1.37Å | Aromatic |
| C04 | C05 | sing | 1.48Å | 1.51Å | |
| C05 | N13 | sing | 1.33Å | 1.46Å | Aromatic |
| C05 | C06 | doub | 1.35Å | 1.42Å | Aromatic |
| N13 | C08 | doub | 1.30Å | 1.38Å | Aromatic |
| C06 | S07 | sing | 1.76Å | 1.61Å | Aromatic |
| N11 | C10 | sing | 1.37Å | 1.45Å | |
| C08 | S07 | sing | 1.76Å | 1.65Å | Aromatic |
| C08 | N09 | sing | 1.36Å | 1.45Å | |
| C10 | N09 | doub | 1.32Å | 1.27Å | |
| C10 | N12 | sing | 1.37Å | 1.45Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H173 | 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 | H192 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| N03 | H031 | sing | 0.97Å | 1.00Å | |
| N11 | H112 | sing | 0.97Å | 1.00Å | |
| N11 | H111 | sing | 0.97Å | 1.00Å | |
| N12 | H121 | sing | 0.97Å | 1.00Å | |
| N12 | H122 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O21 | C20 | C19 | 123.3° | 122.7° |
| O21 | C20 | C22 | 118.8° | 122.8° |
| C19 | C20 | C22 | 117.8° | 114.6° |
| C20 | C19 | C16 | 112.3° | 108.8° |
| C20 | C19 | H192 | 108.8° | 109.5° |
| C20 | C19 | H191 | 108.8° | 109.9° |
| C20 | C22 | C02 | 132.2° | 132.6° |
| C20 | C22 | C14 | 119.8° | 120.6° |
| C19 | C16 | C17 | 108.9° | 109.1° |
| C19 | C16 | C18 | 108.0° | 109.1° |
| C19 | C16 | C15 | 113.5° | 111.2° |
| C16 | C19 | H192 | 108.8° | 109.6° |
| C16 | C19 | H191 | 108.8° | 109.5° |
| C01 | C02 | C22 | 128.7° | 126.0° |
| C01 | C02 | N03 | 123.7° | 126.0° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C02 | C01 | H012 | 109.4° | 109.4° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C22 | C14 | 108.0° | 106.8° |
| C22 | C02 | N03 | 107.6° | 108.0° |
| C22 | C14 | C15 | 121.0° | 122.4° |
| C22 | C14 | C04 | 106.0° | 106.2° |
| C02 | N03 | C04 | 109.8° | 110.4° |
| C02 | N03 | H031 | 125.1° | 124.8° |
| C17 | C16 | C18 | 109.2° | 109.1° |
| C17 | C16 | C15 | 109.2° | 109.1° |
| C16 | C17 | H172 | 109.5° | 109.4° |
| C16 | C17 | H171 | 109.5° | 109.5° |
| C16 | C17 | H173 | 109.4° | 109.4° |
| C18 | C16 | C15 | 108.0° | 109.1° |
| C16 | C18 | H183 | 109.5° | 109.5° |
| C16 | C18 | H181 | 109.5° | 109.5° |
| C16 | C18 | H182 | 109.5° | 109.5° |
| C16 | C15 | C14 | 112.3° | 108.8° |
| C16 | C15 | H151 | 108.8° | 109.6° |
| C16 | C15 | H152 | 108.8° | 109.7° |
| C15 | C14 | C04 | 133.0° | 131.4° |
| C14 | C15 | H151 | 108.8° | 109.5° |
| C14 | C15 | H152 | 108.7° | 109.6° |
| C14 | C04 | N03 | 108.6° | 108.7° |
| C14 | C04 | C05 | 126.8° | 125.7° |
| N03 | C04 | C05 | 124.5° | 125.6° |
| C04 | N03 | H031 | 125.1° | 124.8° |
| C04 | C05 | N13 | 122.7° | 122.3° |
| C04 | C05 | C06 | 125.7° | 122.3° |
| N13 | C05 | C06 | 111.4° | 115.4° |
| C05 | N13 | C08 | 111.0° | 116.8° |
| C05 | C06 | S07 | 108.9° | 108.3° |
| C05 | C06 | H061 | 125.6° | 125.9° |
| N13 | C08 | S07 | 109.8° | 109.4° |
| N13 | C08 | N09 | 121.9° | 125.3° |
| C06 | S07 | C08 | 98.8° | 90.0° |
| S07 | C06 | H061 | 125.5° | 125.8° |
| N11 | C10 | N09 | 125.9° | 120.0° |
| N11 | C10 | N12 | 114.9° | 120.0° |
| C10 | N11 | H112 | 120.0° | 120.0° |
| C10 | N11 | H111 | 120.0° | 120.0° |
| S07 | C08 | N09 | 128.3° | 125.3° |
| C08 | N09 | C10 | 125.7° | 120.0° |
| N09 | C10 | N12 | 119.2° | 120.0° |
| C10 | N12 | H121 | 120.0° | 120.0° |
| C10 | N12 | H122 | 120.0° | 120.0° |
| H172 | C17 | H171 | 109.5° | 109.5° |
| H172 | C17 | H173 | 109.5° | 109.5° |
| H171 | C17 | H173 | 109.5° | 109.5° |
| H183 | C18 | H181 | 109.5° | 109.4° |
| H183 | C18 | H182 | 109.4° | 109.5° |
| H181 | C18 | H182 | 109.5° | 109.5° |
| H192 | C19 | H191 | 109.5° | 109.6° |
| H013 | C01 | H012 | 109.5° | 109.5° |
| H013 | C01 | H011 | 109.4° | 109.5° |
| H012 | C01 | H011 | 109.4° | 109.5° |
| H151 | C15 | H152 | 109.5° | 109.6° |
| H112 | N11 | H111 | 120.0° | 120.1° |
| H121 | N12 | H122 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O21 | C20 | C19 | C22 | 178.1° | 179.6° |
| O21 | C20 | C19 | C16 | 139.0° | 135.9° |
| O21 | C20 | C22 | C02 | 13.9° | 11.6° |
| O21 | C20 | C22 | C14 | 166.9° | 168.1° |
| O21 | C20 | C19 | H192 | 100.6° | 16.2° |
| O21 | C20 | C19 | H191 | 18.6° | 104.2° |
| C20 | C19 | C16 | H192 | 120.4° | 119.6° |
| C20 | C19 | C16 | H191 | 120.4° | 120.1° |
| C19 | C20 | C22 | C02 | 164.4° | 168.0° |
| C19 | C20 | C22 | C14 | 14.9° | 12.3° |
| C20 | C19 | C16 | C17 | 178.7° | 53.0° |
| C20 | C19 | C16 | C18 | 62.9° | 172.1° |
| C20 | C19 | C16 | C15 | 56.9° | 67.5° |
| C20 | C19 | H192 | H191 | 118.7° | 120.6° |
| C22 | C20 | C19 | C16 | 42.9° | 44.5° |
| C20 | C22 | C02 | C01 | 0.9° | 0.1° |
| C20 | C22 | C02 | C14 | 179.3° | 179.8° |
| C20 | C22 | C02 | N03 | 178.9° | 179.6° |
| C20 | C22 | C14 | C15 | 0.3° | 0.5° |
| C20 | C22 | C14 | C04 | 179.8° | 179.8° |
| C22 | C20 | C19 | H192 | 77.5° | 164.2° |
| C22 | C20 | C19 | H191 | 163.3° | 75.5° |
| C19 | C16 | C17 | C18 | 117.7° | 119.1° |
| C19 | C16 | C17 | C15 | 124.4° | 121.7° |
| C19 | C16 | C18 | C15 | 123.2° | 121.7° |
| C19 | C16 | C15 | C14 | 41.6° | 53.3° |
| C19 | C16 | C17 | H172 | 180.0° | 60.0° |
| C19 | C16 | C17 | H171 | 60.0° | 180.0° |
| C19 | C16 | C17 | H173 | 60.0° | 60.0° |
| C19 | C16 | C18 | H183 | 180.0° | 60.1° |
| C19 | C16 | C18 | H181 | 60.0° | 180.0° |
| C19 | C16 | C18 | H182 | 60.0° | 60.0° |
| C16 | C19 | H192 | H191 | 118.7° | 120.2° |
| C19 | C16 | C15 | H151 | 78.8° | 66.5° |
| C19 | C16 | C15 | H152 | 162.0° | 173.1° |
| C01 | C02 | C22 | N03 | 179.9° | 179.5° |
| C01 | C02 | C22 | C14 | 179.7° | 179.9° |
| C01 | C02 | N03 | C04 | 179.0° | 179.9° |
| C02 | C01 | H013 | H012 | 120.0° | 120.0° |
| C02 | C01 | H013 | H011 | 120.0° | 120.0° |
| C02 | C01 | H012 | H011 | 120.0° | 120.0° |
| C01 | C02 | N03 | H031 | 0.9° | 0.4° |
| C02 | C22 | C14 | C15 | 179.1° | 179.3° |
| C02 | C22 | C14 | C04 | 0.4° | 0.5° |
| C22 | C02 | N03 | C04 | 1.1° | 0.6° |
| C22 | C02 | C01 | H013 | 89.9° | 89.4° |
| C22 | C02 | C01 | H012 | 150.0° | 30.6° |
| C22 | C02 | C01 | H011 | 30.1° | 150.6° |
| C22 | C02 | N03 | H031 | 178.9° | 179.8° |
| C14 | C22 | C02 | N03 | 0.4° | 0.7° |
| C22 | C14 | C15 | C16 | 13.8° | 19.7° |
| C22 | C14 | C15 | C04 | 179.4° | 179.7° |
| C22 | C14 | C04 | N03 | 1.1° | 0.1° |
| C22 | C14 | C04 | C05 | 177.2° | 179.9° |
| C22 | C14 | C15 | H151 | 106.7° | 100.0° |
| C22 | C14 | C15 | H152 | 134.2° | 139.7° |
| C02 | N03 | C04 | C14 | 1.4° | 0.3° |
| C02 | N03 | C04 | H031 | 180.0° | 179.6° |
| C02 | N03 | C04 | C05 | 177.6° | 179.7° |
| N03 | C02 | C01 | H013 | 90.0° | 90.0° |
| N03 | C02 | C01 | H012 | 30.1° | 150.0° |
| N03 | C02 | C01 | H011 | 150.0° | 30.0° |
| C17 | C16 | C18 | C15 | 118.6° | 119.1° |
| C17 | C16 | C15 | C14 | 163.3° | 67.2° |
| C16 | C17 | H172 | H171 | 120.0° | 120.0° |
| C16 | C17 | H172 | H173 | 120.0° | 120.0° |
| C16 | C17 | H171 | H173 | 120.0° | 120.0° |
| C17 | C16 | C18 | H183 | 61.8° | 179.2° |
| C17 | C16 | C18 | H181 | 58.2° | 60.9° |
| C17 | C16 | C18 | H182 | 178.2° | 59.1° |
| C17 | C16 | C19 | H192 | 58.3° | 66.6° |
| C17 | C16 | C19 | H191 | 60.9° | 173.2° |
| C17 | C16 | C15 | H151 | 42.8° | 173.1° |
| C17 | C16 | C15 | H152 | 76.3° | 52.7° |
| C18 | C16 | C15 | C14 | 78.1° | 173.7° |
| C18 | C16 | C17 | H172 | 62.3° | 59.1° |
| C18 | C16 | C17 | H171 | 177.7° | 60.9° |
| C18 | C16 | C17 | H173 | 57.7° | 179.1° |
| C16 | C18 | H183 | H181 | 120.0° | 120.0° |
| C16 | C18 | H183 | H182 | 120.0° | 120.1° |
| C16 | C18 | H181 | H182 | 120.0° | 120.1° |
| C18 | C16 | C19 | H192 | 176.7° | 52.5° |
| C18 | C16 | C19 | H191 | 57.5° | 67.8° |
| C18 | C16 | C15 | H151 | 161.4° | 54.0° |
| C18 | C16 | C15 | H152 | 42.3° | 66.4° |
| C16 | C15 | C14 | H151 | 120.4° | 119.8° |
| C16 | C15 | C14 | H152 | 120.4° | 120.0° |
| C16 | C15 | C14 | C04 | 166.8° | 159.9° |
| C15 | C16 | C17 | H172 | 55.6° | 178.3° |
| C15 | C16 | C17 | H171 | 64.4° | 58.3° |
| C15 | C16 | C17 | H173 | 175.6° | 61.8° |
| C15 | C16 | C18 | H183 | 56.8° | 61.7° |
| C15 | C16 | C18 | H181 | 176.9° | 58.2° |
| C15 | C16 | C18 | H182 | 63.1° | 178.3° |
| C15 | C16 | C19 | H192 | 63.6° | 172.9° |
| C15 | C16 | C19 | H191 | 177.3° | 52.7° |
| C16 | C15 | H151 | H152 | 118.7° | 120.5° |
| C15 | C14 | C04 | N03 | 178.4° | 179.6° |
| C15 | C14 | C04 | C05 | 2.2° | 0.4° |
| C14 | C15 | H151 | H152 | 118.7° | 120.3° |
| C14 | C04 | N03 | C05 | 176.3° | 180.0° |
| C14 | C04 | C05 | N13 | 1.6° | 25.1° |
| C14 | C04 | C05 | C06 | 176.5° | 155.3° |
| C04 | C14 | C15 | H151 | 72.7° | 80.3° |
| C04 | C14 | C15 | H152 | 46.4° | 40.0° |
| C14 | C04 | N03 | H031 | 178.7° | 179.9° |
| N03 | C04 | C05 | N13 | 173.9° | 155.0° |
| N03 | C04 | C05 | C06 | 0.9° | 24.7° |
| C04 | C05 | N13 | C06 | 175.5° | 179.7° |
| C04 | C05 | N13 | C08 | 177.3° | 180.0° |
| C04 | C05 | C06 | S07 | 176.9° | 180.0° |
| C04 | C05 | C06 | H061 | 3.2° | 0.1° |
| C05 | C04 | N03 | H031 | 2.4° | 0.2° |
| N13 | C05 | C06 | S07 | 1.5° | 0.3° |
| C05 | N13 | C08 | S07 | 1.2° | 0.2° |
| C05 | N13 | C08 | N09 | 179.2° | 179.9° |
| N13 | C05 | C06 | H061 | 178.5° | 179.8° |
| C06 | C05 | N13 | C08 | 1.8° | 0.3° |
| C05 | C06 | S07 | H061 | 180.0° | 179.9° |
| C05 | C06 | S07 | C08 | 0.7° | 0.2° |
| N13 | C08 | S07 | C06 | 0.3° | 0.0° |
| N13 | C08 | S07 | N09 | 179.6° | 180.0° |
| N13 | C08 | N09 | C10 | 4.7° | 85.0° |
| C06 | S07 | C08 | N09 | 179.9° | 179.9° |
| N11 | C10 | N09 | C08 | 0.6° | 175.0° |
| N11 | C10 | N09 | N12 | 179.7° | 179.7° |
| C10 | N11 | H112 | H111 | 179.9° | 180.0° |
| N11 | C10 | N12 | H121 | 179.7° | 175.2° |
| N11 | C10 | N12 | H122 | 0.2° | 4.8° |
| S07 | C08 | N09 | C10 | 174.8° | 95.0° |
| C08 | S07 | C06 | H061 | 179.3° | 179.9° |
| C08 | N09 | C10 | N12 | 179.7° | 5.3° |
| N09 | C10 | N11 | H112 | 179.8° | 0.0° |
| N09 | C10 | N11 | H111 | 0.3° | 180.0° |
| N09 | C10 | N12 | H121 | 0.0° | 5.2° |
| N09 | C10 | N12 | H122 | 180.0° | 174.9° |
| N12 | C10 | N11 | H112 | 0.0° | 179.7° |
| N12 | C10 | N11 | H111 | 180.0° | 0.3° |
| C10 | N12 | H121 | H122 | 180.0° | 180.0° |
| H172 | C17 | H171 | H173 | 120.0° | 120.0° |
| H183 | C18 | H181 | H182 | 120.0° | 119.9° |
| H013 | C01 | H012 | H011 | 120.0° | 120.0° |
