SCK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O13 | C12 | doub | 1.21Å | 1.22Å | |
| C12 | O14 | sing | 1.34Å | 1.45Å | |
| C12 | C11 | sing | 1.51Å | 1.51Å | |
| O14 | C15 | sing | 1.45Å | 1.42Å | |
| C15 | C16 | sing | 1.53Å | 1.52Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C16 | N17 | sing | 1.47Å | 1.46Å | |
| 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 | |
| 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 | 1.50Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| C5 | O7 | doub | 1.21Å | 1.22Å | |
| C5 | O4 | sing | 1.34Å | 1.45Å | |
| O4 | C3 | sing | 1.45Å | 1.42Å | |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| C3 | H32 | sing | 1.09Å | 1.10Å | |
| C2 | N1 | sing | 1.47Å | 1.46Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| C2 | H22 | sing | 1.09Å | 1.10Å | |
| N1 | C8 | sing | 1.47Å | 1.47Å | |
| N1 | C9 | sing | 1.47Å | 1.46Å | |
| N1 | C10 | sing | 1.47Å | 1.46Å | |
| C8 | H81 | sing | 1.09Å | 1.10Å | |
| C8 | H82 | sing | 1.09Å | 1.10Å | |
| C8 | H83 | sing | 1.09Å | 1.10Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| C9 | H93 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H103 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O13 | C12 | O14 | 119.2° | 120.0° |
| O13 | C12 | C11 | 120.6° | 120.0° |
| O14 | C12 | C11 | 120.2° | 120.0° |
| C12 | O14 | C15 | 119.4° | 120.0° |
| C12 | C11 | C6 | 108.6° | 109.5° |
| C12 | C11 | H111 | 110.0° | 109.4° |
| C12 | C11 | H112 | 109.8° | 109.5° |
| O14 | C15 | C16 | 109.0° | 109.5° |
| O14 | C15 | H151 | 109.8° | 109.4° |
| O14 | C15 | H152 | 109.7° | 109.5° |
| C16 | C15 | H151 | 109.7° | 109.4° |
| C16 | C15 | H152 | 109.6° | 109.5° |
| C15 | C16 | N17 | 108.1° | 109.4° |
| C15 | C16 | H161 | 110.2° | 109.5° |
| C15 | C16 | H162 | 109.9° | 109.5° |
| H151 | C15 | H152 | 109.1° | 109.5° |
| N17 | C16 | H161 | 110.2° | 109.4° |
| N17 | C16 | H162 | 109.9° | 109.5° |
| C16 | N17 | C20 | 109.8° | 109.4° |
| C16 | N17 | C19 | 109.4° | 109.5° |
| C16 | N17 | C18 | 108.8° | 109.4° |
| H161 | C16 | H162 | 108.5° | 109.5° |
| C20 | N17 | C19 | 109.7° | 109.5° |
| C20 | N17 | C18 | 109.3° | 109.5° |
| N17 | C20 | H201 | 109.5° | 109.4° |
| N17 | C20 | H202 | 109.5° | 109.5° |
| N17 | C20 | H203 | 109.5° | 109.4° |
| C19 | N17 | C18 | 109.7° | 109.5° |
| N17 | C19 | H191 | 109.4° | 109.5° |
| N17 | C19 | H192 | 109.5° | 109.5° |
| N17 | C19 | H193 | 109.5° | 109.5° |
| N17 | C18 | H181 | 109.5° | 109.5° |
| N17 | C18 | H182 | 109.5° | 109.5° |
| N17 | C18 | H183 | 109.5° | 109.5° |
| H201 | C20 | H202 | 109.5° | 109.5° |
| H201 | C20 | H203 | 109.5° | 109.5° |
| H202 | C20 | H203 | 109.5° | 109.5° |
| H191 | C19 | H192 | 109.5° | 109.5° |
| H191 | C19 | H193 | 109.4° | 109.5° |
| H192 | C19 | H193 | 109.4° | 109.5° |
| H181 | C18 | H182 | 109.5° | 109.5° |
| H181 | C18 | H183 | 109.4° | 109.5° |
| H182 | C18 | H183 | 109.5° | 109.4° |
| C6 | C11 | H111 | 110.0° | 109.5° |
| C6 | C11 | H112 | 109.8° | 109.5° |
| C11 | C6 | C5 | 108.7° | 109.5° |
| C11 | C6 | H61 | 109.9° | 109.5° |
| C11 | C6 | H62 | 109.7° | 109.5° |
| H111 | C11 | H112 | 108.8° | 109.5° |
| C5 | C6 | H61 | 109.9° | 109.4° |
| C5 | C6 | H62 | 109.7° | 109.5° |
| C6 | C5 | O7 | 120.4° | 119.9° |
| C6 | C5 | O4 | 120.2° | 120.0° |
| H61 | C6 | H62 | 108.9° | 109.4° |
| O7 | C5 | O4 | 119.4° | 120.0° |
| C5 | O4 | C3 | 119.5° | 120.0° |
| O4 | C3 | C2 | 109.6° | 109.5° |
| O4 | C3 | H31 | 109.4° | 109.5° |
| O4 | C3 | H32 | 109.4° | 109.5° |
| C2 | C3 | H31 | 109.4° | 109.5° |
| C2 | C3 | H32 | 109.5° | 109.5° |
| C3 | C2 | N1 | 109.2° | 109.4° |
| C3 | C2 | H21 | 109.6° | 109.5° |
| C3 | C2 | H22 | 109.6° | 109.5° |
| H31 | C3 | H32 | 109.6° | 109.5° |
| N1 | C2 | H21 | 109.6° | 109.5° |
| N1 | C2 | H22 | 109.5° | 109.4° |
| C2 | N1 | C8 | 109.0° | 109.4° |
| C2 | N1 | C9 | 109.8° | 109.5° |
| C2 | N1 | C10 | 109.4° | 109.5° |
| H21 | C2 | H22 | 109.3° | 109.5° |
| C8 | N1 | C9 | 109.7° | 109.4° |
| C8 | N1 | C10 | 109.8° | 109.5° |
| N1 | C8 | H81 | 109.5° | 109.5° |
| N1 | C8 | H82 | 109.4° | 109.5° |
| N1 | C8 | H83 | 109.5° | 109.5° |
| C9 | N1 | C10 | 109.1° | 109.5° |
| N1 | C9 | H91 | 109.5° | 109.4° |
| N1 | C9 | H92 | 109.5° | 109.5° |
| N1 | C9 | H93 | 109.5° | 109.5° |
| N1 | C10 | H101 | 109.5° | 109.5° |
| N1 | C10 | H102 | 109.5° | 109.4° |
| N1 | C10 | H103 | 109.5° | 109.4° |
| H81 | C8 | H82 | 109.4° | 109.5° |
| H81 | C8 | H83 | 109.5° | 109.5° |
| H82 | C8 | H83 | 109.5° | 109.5° |
| H91 | C9 | H92 | 109.5° | 109.5° |
| H91 | C9 | H93 | 109.4° | 109.5° |
| H92 | C9 | H93 | 109.5° | 109.5° |
| H101 | C10 | H102 | 109.5° | 109.5° |
| H101 | C10 | H103 | 109.4° | 109.5° |
| H102 | C10 | H103 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O13 | C12 | O14 | C11 | 179.7° | 180.0° |
| O13 | C12 | O14 | C15 | 126.5° | 0.1° |
| O13 | C12 | C11 | C6 | 13.9° | 0.0° |
| O13 | C12 | C11 | H111 | 134.2° | 120.0° |
| O13 | C12 | C11 | H112 | 106.1° | 120.0° |
| C12 | O14 | C15 | C16 | 157.8° | 180.0° |
| C12 | O14 | C15 | H151 | 82.0° | 60.1° |
| C12 | O14 | C15 | H152 | 37.8° | 60.0° |
| O14 | C12 | C11 | C6 | 165.9° | 180.0° |
| O14 | C12 | C11 | H111 | 45.5° | 60.1° |
| O14 | C12 | C11 | H112 | 74.1° | 60.0° |
| C11 | C12 | O14 | C15 | 53.7° | 180.0° |
| C12 | C11 | C6 | H111 | 120.3° | 119.9° |
| C12 | C11 | C6 | H112 | 120.0° | 120.0° |
| C12 | C11 | H111 | H112 | 120.3° | 120.0° |
| C12 | C11 | C6 | C5 | 79.6° | 180.0° |
| C12 | C11 | C6 | H61 | 40.7° | 60.0° |
| C12 | C11 | C6 | H62 | 160.4° | 59.9° |
| O14 | C15 | C16 | H151 | 120.2° | 119.9° |
| O14 | C15 | C16 | H152 | 120.0° | 120.0° |
| O14 | C15 | H151 | H152 | 120.2° | 120.0° |
| O14 | C15 | C16 | N17 | 170.3° | 67.5° |
| O14 | C15 | C16 | H161 | 49.7° | 52.5° |
| O14 | C15 | C16 | H162 | 69.8° | 172.5° |
| C16 | C15 | H151 | H152 | 120.1° | 120.0° |
| C15 | C16 | N17 | H161 | 120.5° | 120.0° |
| C15 | C16 | N17 | H162 | 120.0° | 120.0° |
| C15 | C16 | H161 | H162 | 120.4° | 120.0° |
| C15 | C16 | N17 | C20 | 77.7° | 55.7° |
| C15 | C16 | N17 | C19 | 161.8° | 64.3° |
| C15 | C16 | N17 | C18 | 41.9° | 175.7° |
| H151 | C15 | C16 | N17 | 69.5° | 172.6° |
| H151 | C15 | C16 | H161 | 170.0° | 67.5° |
| H151 | C15 | C16 | H162 | 50.5° | 52.6° |
| H152 | C15 | C16 | N17 | 50.2° | 52.5° |
| H152 | C15 | C16 | H161 | 70.3° | 172.5° |
| H152 | C15 | C16 | H162 | 170.2° | 67.4° |
| N17 | C16 | H161 | H162 | 120.4° | 120.0° |
| C16 | N17 | C20 | C19 | 120.3° | 120.0° |
| C16 | N17 | C20 | C18 | 119.3° | 119.9° |
| C16 | N17 | C19 | C18 | 119.3° | 120.0° |
| C16 | N17 | C20 | H201 | 172.6° | 60.1° |
| C16 | N17 | C20 | H202 | 52.6° | 60.0° |
| C16 | N17 | C20 | H203 | 67.4° | 180.0° |
| C16 | N17 | C19 | H191 | 145.0° | 167.4° |
| C16 | N17 | C19 | H192 | 24.9° | 47.4° |
| C16 | N17 | C19 | H193 | 95.1° | 72.6° |
| C16 | N17 | C18 | H181 | 142.8° | 60.0° |
| C16 | N17 | C18 | H182 | 97.1° | 60.0° |
| C16 | N17 | C18 | H183 | 22.9° | 180.0° |
| H161 | C16 | N17 | C20 | 161.8° | 175.7° |
| H161 | C16 | N17 | C19 | 41.3° | 55.7° |
| H161 | C16 | N17 | C18 | 78.6° | 64.3° |
| H162 | C16 | N17 | C20 | 42.3° | 64.2° |
| H162 | C16 | N17 | C19 | 78.2° | 175.7° |
| H162 | C16 | N17 | C18 | 161.9° | 55.7° |
| C20 | N17 | C19 | C18 | 120.2° | 120.0° |
| N17 | C20 | H201 | H202 | 120.0° | 120.0° |
| N17 | C20 | H201 | H203 | 120.0° | 119.9° |
| N17 | C20 | H202 | H203 | 120.0° | 120.0° |
| C20 | N17 | C19 | H191 | 94.5° | 72.6° |
| C20 | N17 | C19 | H192 | 145.4° | 167.4° |
| C20 | N17 | C19 | H193 | 25.4° | 47.4° |
| C20 | N17 | C18 | H181 | 97.2° | 59.9° |
| C20 | N17 | C18 | H182 | 22.8° | 180.0° |
| C20 | N17 | C18 | H183 | 142.8° | 60.1° |
| C19 | N17 | C20 | H201 | 52.3° | 60.0° |
| C19 | N17 | C20 | H202 | 67.6° | 180.0° |
| C19 | N17 | C20 | H203 | 172.3° | 59.9° |
| N17 | C19 | H191 | H192 | 120.0° | 120.0° |
| N17 | C19 | H191 | H193 | 120.0° | 120.0° |
| N17 | C19 | H192 | H193 | 120.0° | 120.0° |
| C19 | N17 | C18 | H181 | 23.1° | 180.0° |
| C19 | N17 | C18 | H182 | 143.1° | 60.0° |
| C19 | N17 | C18 | H183 | 96.8° | 60.0° |
| C18 | N17 | C20 | H201 | 68.0° | 180.0° |
| C18 | N17 | C20 | H202 | 172.0° | 60.0° |
| C18 | N17 | C20 | H203 | 52.0° | 60.1° |
| C18 | N17 | C19 | H191 | 25.6° | 47.4° |
| C18 | N17 | C19 | H192 | 94.4° | 72.6° |
| C18 | N17 | C19 | H193 | 145.6° | 167.4° |
| N17 | C18 | H181 | H182 | 120.0° | 120.0° |
| N17 | C18 | H181 | H183 | 120.0° | 120.0° |
| N17 | C18 | H182 | H183 | 120.1° | 120.0° |
| H201 | C20 | H202 | H203 | 120.0° | 120.1° |
| H191 | C19 | H192 | H193 | 120.0° | 120.0° |
| H181 | C18 | H182 | H183 | 119.9° | 120.0° |
| C6 | C11 | H111 | H112 | 120.3° | 120.1° |
| C11 | C6 | C5 | H61 | 120.3° | 120.0° |
| C11 | C6 | C5 | H62 | 120.0° | 120.1° |
| C11 | C6 | H61 | H62 | 120.2° | 120.0° |
| C11 | C6 | C5 | O7 | 45.7° | 0.0° |
| C11 | C6 | C5 | O4 | 134.2° | 179.9° |
| H111 | C11 | C6 | C5 | 160.1° | 60.1° |
| H111 | C11 | C6 | H61 | 79.6° | 180.0° |
| H111 | C11 | C6 | H62 | 40.1° | 60.0° |
| H112 | C11 | C6 | C5 | 40.4° | 60.0° |
| H112 | C11 | C6 | H61 | 160.7° | 60.0° |
| H112 | C11 | C6 | H62 | 79.6° | 180.0° |
| C5 | C6 | H61 | H62 | 120.2° | 120.0° |
| C6 | C5 | O7 | O4 | 179.9° | 179.9° |
| C6 | C5 | O4 | C3 | 149.1° | 180.0° |
| H61 | C6 | C5 | O7 | 165.9° | 120.0° |
| H61 | C6 | C5 | O4 | 14.0° | 60.0° |
| H62 | C6 | C5 | O7 | 74.3° | 120.1° |
| H62 | C6 | C5 | O4 | 105.8° | 60.0° |
| O7 | C5 | O4 | C3 | 31.0° | 0.1° |
| C5 | O4 | C3 | C2 | 152.7° | 180.0° |
| C5 | O4 | C3 | H31 | 32.8° | 60.0° |
| C5 | O4 | C3 | H32 | 87.3° | 60.0° |
| O4 | C3 | C2 | H31 | 120.0° | 120.0° |
| O4 | C3 | C2 | H32 | 120.0° | 120.0° |
| O4 | C3 | H31 | H32 | 120.0° | 120.0° |
| O4 | C3 | C2 | N1 | 84.1° | 67.6° |
| O4 | C3 | C2 | H21 | 36.0° | 172.4° |
| O4 | C3 | C2 | H22 | 155.9° | 52.3° |
| C2 | C3 | H31 | H32 | 120.0° | 120.0° |
| C3 | C2 | N1 | H21 | 120.1° | 120.0° |
| C3 | C2 | N1 | H22 | 120.0° | 120.0° |
| C3 | C2 | H21 | H22 | 120.1° | 120.1° |
| C3 | C2 | N1 | C8 | 48.4° | 54.2° |
| C3 | C2 | N1 | C9 | 168.6° | 174.1° |
| C3 | C2 | N1 | C10 | 71.7° | 65.8° |
| H31 | C3 | C2 | N1 | 155.9° | 52.4° |
| H31 | C3 | C2 | H21 | 84.0° | 67.6° |
| H31 | C3 | C2 | H22 | 35.9° | 172.3° |
| H32 | C3 | C2 | N1 | 35.9° | 172.4° |
| H32 | C3 | C2 | H21 | 156.0° | 52.4° |
| H32 | C3 | C2 | H22 | 84.1° | 67.7° |
| N1 | C2 | H21 | H22 | 120.0° | 120.0° |
| C2 | N1 | C8 | C9 | 120.2° | 119.9° |
| C2 | N1 | C8 | C10 | 119.9° | 120.0° |
| C2 | N1 | C9 | C10 | 119.9° | 120.0° |
| C2 | N1 | C8 | H81 | 91.5° | 59.9° |
| C2 | N1 | C8 | H82 | 148.5° | 180.0° |
| C2 | N1 | C8 | H83 | 28.5° | 60.0° |
| C2 | N1 | C9 | H91 | 104.0° | 60.0° |
| C2 | N1 | C9 | H92 | 136.0° | 180.0° |
| C2 | N1 | C9 | H93 | 16.0° | 59.9° |
| C2 | N1 | C10 | H101 | 42.8° | 68.4° |
| C2 | N1 | C10 | H102 | 77.2° | 171.7° |
| C2 | N1 | C10 | H103 | 162.8° | 51.6° |
| H21 | C2 | N1 | C8 | 168.5° | 65.8° |
| H21 | C2 | N1 | C9 | 71.3° | 54.1° |
| H21 | C2 | N1 | C10 | 48.4° | 174.2° |
| H22 | C2 | N1 | C8 | 71.6° | 174.2° |
| H22 | C2 | N1 | C9 | 48.6° | 65.9° |
| H22 | C2 | N1 | C10 | 168.3° | 54.2° |
| C8 | N1 | C9 | C10 | 120.3° | 120.0° |
| N1 | C8 | H81 | H82 | 119.9° | 120.0° |
| N1 | C8 | H81 | H83 | 120.0° | 120.0° |
| N1 | C8 | H82 | H83 | 120.0° | 120.0° |
| C8 | N1 | C9 | H91 | 15.7° | 180.0° |
| C8 | N1 | C9 | H92 | 104.3° | 60.0° |
| C8 | N1 | C9 | H93 | 135.7° | 60.0° |
| C8 | N1 | C10 | H101 | 76.8° | 51.6° |
| C8 | N1 | C10 | H102 | 163.2° | 68.3° |
| C8 | N1 | C10 | H103 | 43.2° | 171.6° |
| C9 | N1 | C8 | H81 | 148.2° | 60.0° |
| C9 | N1 | C8 | H82 | 28.3° | 60.0° |
| C9 | N1 | C8 | H83 | 91.7° | 180.0° |
| N1 | C9 | H91 | H92 | 120.0° | 120.0° |
| N1 | C9 | H91 | H93 | 120.0° | 120.0° |
| N1 | C9 | H92 | H93 | 120.0° | 120.0° |
| C9 | N1 | C10 | H101 | 162.9° | 171.6° |
| C9 | N1 | C10 | H102 | 42.9° | 51.7° |
| C9 | N1 | C10 | H103 | 77.1° | 68.4° |
| C10 | N1 | C8 | H81 | 28.3° | 180.0° |
| C10 | N1 | C8 | H82 | 91.6° | 60.0° |
| C10 | N1 | C8 | H83 | 148.4° | 60.0° |
| C10 | N1 | C9 | H91 | 136.1° | 60.0° |
| C10 | N1 | C9 | H92 | 16.0° | 60.0° |
| C10 | N1 | C9 | H93 | 104.0° | 180.0° |
| N1 | C10 | H101 | H102 | 120.0° | 119.9° |
| N1 | C10 | H101 | H103 | 120.0° | 120.0° |
| N1 | C10 | H102 | H103 | 120.0° | 120.0° |
| H81 | C8 | H82 | H83 | 120.0° | 120.0° |
| H91 | C9 | H92 | H93 | 120.0° | 120.0° |
| H101 | C10 | H102 | H103 | 120.0° | 120.1° |
