SCU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O13 | C12 | doub | 1.21Å | 1.22Å | |
| C12 | C11 | sing | 1.51Å | 1.51Å | |
| C12 | O14 | sing | 1.34Å | 1.46Å | |
| C11 | C6 | sing | 1.53Å | 1.52Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C6 | C5 | sing | 1.51Å | 1.51Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| C5 | O4 | doub | 1.21Å | 1.23Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| O14 | C15 | sing | 1.45Å | 1.43Å | |
| C15 | C16 | sing | 1.53Å | 1.54Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C16 | N17 | sing | 1.47Å | 1.47Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| N17 | C20 | sing | 1.47Å | 1.47Å | |
| N17 | C19 | sing | 1.47Å | 1.46Å | |
| N17 | C18 | sing | 1.47Å | 1.46Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C20 | H203 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C19 | H193 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C18 | H183 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O13 | C12 | C11 | 122.6° | 120.0° |
| O13 | C12 | O14 | 118.5° | 120.0° |
| C11 | C12 | O14 | 118.8° | 120.0° |
| C12 | C11 | C6 | 115.8° | 109.5° |
| C12 | C11 | H111 | 106.0° | 109.5° |
| C12 | C11 | H112 | 107.4° | 109.5° |
| C12 | O14 | C15 | 117.8° | 120.0° |
| C6 | C11 | H111 | 105.9° | 109.4° |
| C6 | C11 | H112 | 107.4° | 109.5° |
| C11 | C6 | C5 | 104.4° | 109.5° |
| C11 | C6 | H61 | 112.3° | 109.5° |
| C11 | C6 | H62 | 111.2° | 109.5° |
| H111 | C11 | H112 | 114.6° | 109.4° |
| C5 | C6 | H61 | 112.3° | 109.4° |
| C5 | C6 | H62 | 111.2° | 109.5° |
| C6 | C5 | O4 | 117.6° | 120.0° |
| C6 | C5 | H5 | 121.2° | 120.0° |
| H61 | C6 | H62 | 105.6° | 109.5° |
| O4 | C5 | H5 | 121.2° | 120.1° |
| O14 | C15 | C16 | 118.2° | 109.5° |
| O14 | C15 | H151 | 104.6° | 109.4° |
| O14 | C15 | H152 | 106.7° | 109.5° |
| C16 | C15 | H151 | 104.6° | 109.5° |
| C16 | C15 | H152 | 106.6° | 109.5° |
| C15 | C16 | N17 | 114.9° | 109.5° |
| C15 | C16 | H161 | 106.5° | 109.5° |
| C15 | C16 | H162 | 107.7° | 109.5° |
| H151 | C15 | H152 | 116.6° | 109.4° |
| N17 | C16 | H161 | 106.4° | 109.5° |
| N17 | C16 | H162 | 107.7° | 109.5° |
| C16 | N17 | C20 | 107.8° | 109.5° |
| C16 | N17 | C19 | 111.2° | 109.4° |
| C16 | N17 | C18 | 111.5° | 109.5° |
| H161 | C16 | H162 | 113.8° | 109.4° |
| C20 | N17 | C19 | 109.1° | 109.5° |
| C20 | N17 | C18 | 113.1° | 109.5° |
| N17 | C20 | H201 | 109.5° | 109.5° |
| N17 | C20 | H202 | 109.5° | 109.5° |
| N17 | C20 | H203 | 109.5° | 109.5° |
| C19 | N17 | C18 | 104.3° | 109.4° |
| N17 | C19 | H191 | 109.5° | 109.5° |
| N17 | C19 | H192 | 109.5° | 109.5° |
| N17 | C19 | H193 | 109.5° | 109.4° |
| N17 | C18 | H181 | 109.5° | 109.5° |
| N17 | C18 | H182 | 109.4° | 109.5° |
| N17 | C18 | H183 | 109.5° | 109.5° |
| H201 | C20 | H202 | 109.5° | 109.4° |
| H201 | C20 | H203 | 109.4° | 109.5° |
| H202 | C20 | H203 | 109.5° | 109.5° |
| H191 | C19 | H192 | 109.5° | 109.6° |
| H191 | C19 | H193 | 109.4° | 109.4° |
| H192 | C19 | H193 | 109.5° | 109.5° |
| H181 | C18 | H182 | 109.5° | 109.5° |
| H181 | C18 | H183 | 109.5° | 109.5° |
| H182 | C18 | H183 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O13 | C12 | C11 | O14 | 178.0° | 179.9° |
| O13 | C12 | C11 | C6 | 51.1° | 0.1° |
| O13 | C12 | C11 | H111 | 66.0° | 120.1° |
| O13 | C12 | C11 | H112 | 171.1° | 120.0° |
| O13 | C12 | O14 | C15 | 87.2° | 0.1° |
| C12 | C11 | C6 | H111 | 117.1° | 120.0° |
| C12 | C11 | C6 | H112 | 120.0° | 120.1° |
| C12 | C11 | H111 | H112 | 118.2° | 120.0° |
| C12 | C11 | C6 | C5 | 129.6° | 180.0° |
| C12 | C11 | C6 | H61 | 7.7° | 60.1° |
| C12 | C11 | C6 | H62 | 110.4° | 60.0° |
| C11 | C12 | O14 | C15 | 90.8° | 180.0° |
| O14 | C12 | C11 | C6 | 130.9° | 180.0° |
| O14 | C12 | C11 | H111 | 112.0° | 60.0° |
| O14 | C12 | C11 | H112 | 10.9° | 59.9° |
| C12 | O14 | C15 | C16 | 130.7° | 179.9° |
| C12 | O14 | C15 | H151 | 14.8° | 60.0° |
| C12 | O14 | C15 | H152 | 109.3° | 59.9° |
| C6 | C11 | H111 | H112 | 118.2° | 120.0° |
| C11 | C6 | C5 | H61 | 121.9° | 119.9° |
| C11 | C6 | C5 | H62 | 120.0° | 120.0° |
| C11 | C6 | H61 | H62 | 121.3° | 120.1° |
| C11 | C6 | C5 | O4 | 97.5° | 125.0° |
| C11 | C6 | C5 | H5 | 82.4° | 55.1° |
| H111 | C11 | C6 | C5 | 113.3° | 60.0° |
| H111 | C11 | C6 | H61 | 124.8° | 179.9° |
| H111 | C11 | C6 | H62 | 6.7° | 60.0° |
| H112 | C11 | C6 | C5 | 9.6° | 60.0° |
| H112 | C11 | C6 | H61 | 112.3° | 60.0° |
| H112 | C11 | C6 | H62 | 129.6° | 179.9° |
| C5 | C6 | H61 | H62 | 121.4° | 120.0° |
| C6 | C5 | O4 | H5 | 180.0° | 180.0° |
| H61 | C6 | C5 | O4 | 24.4° | 5.0° |
| H61 | C6 | C5 | H5 | 155.6° | 175.0° |
| H62 | C6 | C5 | O4 | 142.5° | 115.0° |
| H62 | C6 | C5 | H5 | 37.5° | 65.0° |
| O14 | C15 | C16 | H151 | 115.9° | 120.0° |
| O14 | C15 | C16 | H152 | 120.0° | 120.0° |
| O14 | C15 | H151 | H152 | 117.6° | 120.0° |
| O14 | C15 | C16 | N17 | 49.8° | 67.8° |
| O14 | C15 | C16 | H161 | 167.3° | 52.3° |
| O14 | C15 | C16 | H162 | 70.2° | 172.2° |
| C16 | C15 | H151 | H152 | 117.5° | 120.0° |
| C15 | C16 | N17 | H161 | 117.6° | 120.0° |
| C15 | C16 | N17 | H162 | 120.0° | 120.0° |
| C15 | C16 | H161 | H162 | 118.5° | 120.0° |
| C15 | C16 | N17 | C20 | 92.7° | 55.1° |
| C15 | C16 | N17 | C19 | 147.8° | 64.9° |
| C15 | C16 | N17 | C18 | 31.9° | 175.1° |
| H151 | C15 | C16 | N17 | 66.1° | 172.3° |
| H151 | C15 | C16 | H161 | 51.5° | 67.7° |
| H151 | C15 | C16 | H162 | 173.9° | 52.2° |
| H152 | C15 | C16 | N17 | 169.8° | 52.3° |
| H152 | C15 | C16 | H161 | 72.7° | 172.3° |
| H152 | C15 | C16 | H162 | 49.8° | 67.8° |
| N17 | C16 | H161 | H162 | 118.5° | 120.0° |
| C16 | N17 | C20 | C19 | 120.8° | 120.0° |
| C16 | N17 | C20 | C18 | 123.6° | 120.0° |
| C16 | N17 | C19 | C18 | 120.2° | 120.0° |
| C16 | N17 | C20 | H201 | 108.6° | 60.0° |
| C16 | N17 | C20 | H202 | 11.4° | 60.0° |
| C16 | N17 | C20 | H203 | 131.4° | 180.0° |
| C16 | N17 | C19 | H191 | 147.9° | 170.3° |
| C16 | N17 | C19 | H192 | 27.8° | 50.2° |
| C16 | N17 | C19 | H193 | 92.2° | 69.8° |
| C16 | N17 | C18 | H181 | 149.7° | 60.0° |
| C16 | N17 | C18 | H182 | 90.2° | 60.0° |
| C16 | N17 | C18 | H183 | 29.7° | 180.0° |
| H161 | C16 | N17 | C20 | 149.7° | 175.2° |
| H161 | C16 | N17 | C19 | 30.2° | 55.2° |
| H161 | C16 | N17 | C18 | 85.7° | 64.8° |
| H162 | C16 | N17 | C20 | 27.3° | 64.9° |
| H162 | C16 | N17 | C19 | 92.2° | 175.1° |
| H162 | C16 | N17 | C18 | 151.9° | 55.1° |
| C20 | N17 | C19 | C18 | 121.0° | 120.0° |
| N17 | C20 | H201 | H202 | 120.0° | 120.0° |
| N17 | C20 | H201 | H203 | 120.0° | 120.0° |
| N17 | C20 | H202 | H203 | 120.0° | 120.0° |
| C20 | N17 | C19 | H191 | 93.4° | 69.8° |
| C20 | N17 | C19 | H192 | 146.5° | 170.1° |
| C20 | N17 | C19 | H193 | 26.6° | 50.2° |
| C20 | N17 | C18 | H181 | 88.7° | 60.0° |
| C20 | N17 | C18 | H182 | 31.3° | 180.0° |
| C20 | N17 | C18 | H183 | 151.3° | 60.0° |
| C19 | N17 | C20 | H201 | 12.2° | 60.0° |
| C19 | N17 | C20 | H202 | 132.3° | 180.0° |
| C19 | N17 | C20 | H203 | 107.7° | 60.0° |
| N17 | C19 | H191 | H192 | 120.0° | 120.0° |
| N17 | C19 | H191 | H193 | 120.0° | 119.9° |
| N17 | C19 | H192 | H193 | 120.0° | 120.0° |
| C19 | N17 | C18 | H181 | 29.7° | 180.0° |
| C19 | N17 | C18 | H182 | 149.7° | 60.0° |
| C19 | N17 | C18 | H183 | 90.3° | 60.0° |
| C18 | N17 | C20 | H201 | 127.8° | 180.0° |
| C18 | N17 | C20 | H202 | 112.2° | 60.0° |
| C18 | N17 | C20 | H203 | 7.8° | 60.0° |
| C18 | N17 | C19 | H191 | 27.6° | 50.3° |
| C18 | N17 | C19 | H192 | 92.4° | 69.8° |
| C18 | N17 | C19 | H193 | 147.6° | 170.2° |
| N17 | C18 | H181 | H182 | 120.0° | 120.0° |
| N17 | C18 | H181 | H183 | 120.0° | 120.0° |
| N17 | C18 | H182 | H183 | 120.0° | 120.0° |
| H201 | C20 | H202 | H203 | 120.0° | 120.0° |
| H191 | C19 | H192 | H193 | 120.0° | 120.0° |
| H181 | C18 | H182 | H183 | 120.0° | 120.0° |
