SKI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | O02 | sing | 1.43Å | 1.40Å | |
| O02 | C03 | sing | 1.36Å | 1.42Å | |
| O27 | C28 | sing | 1.43Å | 1.40Å | |
| O27 | C04 | sing | 1.36Å | 1.41Å | |
| C03 | C04 | doub | 1.40Å | 1.37Å | Aromatic |
| C03 | C08 | sing | 1.37Å | 1.38Å | Aromatic |
| C04 | C05 | sing | 1.38Å | 1.40Å | Aromatic |
| C08 | C07 | doub | 1.40Å | 1.40Å | Aromatic |
| C05 | C06 | doub | 1.40Å | 1.37Å | Aromatic |
| C07 | C06 | sing | 1.42Å | 1.36Å | Aromatic |
| C07 | C09 | sing | 1.42Å | 1.39Å | Aromatic |
| N13 | C09 | sing | 1.38Å | 1.42Å | |
| N13 | C14 | sing | 1.40Å | 1.43Å | |
| C06 | N12 | sing | 1.34Å | 1.36Å | Aromatic |
| C09 | N10 | doub | 1.33Å | 1.33Å | Aromatic |
| C14 | C19 | doub | 1.39Å | 1.30Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.49Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.49Å | Aromatic |
| N12 | C11 | doub | 1.31Å | 1.34Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.31Å | Aromatic |
| C18 | C17 | doub | 1.39Å | 1.30Å | Aromatic |
| N10 | C11 | sing | 1.32Å | 1.35Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.49Å | Aromatic |
| C17 | O20 | sing | 1.36Å | 1.38Å | |
| O20 | C21 | sing | 1.36Å | 1.37Å | |
| C21 | C22 | doub | 1.39Å | 1.49Å | Aromatic |
| C21 | C26 | sing | 1.39Å | 1.34Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.31Å | Aromatic |
| C26 | C25 | doub | 1.38Å | 1.48Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.51Å | Aromatic |
| C25 | C24 | sing | 1.38Å | 1.31Å | Aromatic |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C25 | H251 | sing | 1.08Å | 1.08Å | |
| C26 | H261 | sing | 1.08Å | 1.08Å | |
| C28 | H281 | sing | 1.09Å | 1.10Å | |
| C28 | H282 | sing | 1.09Å | 1.10Å | |
| C28 | H283 | sing | 1.09Å | 1.10Å | |
| N13 | H131 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | O02 | C03 | 110.7° | 117.0° |
| O02 | C01 | H012 | 109.5° | 109.5° |
| O02 | C01 | H011 | 109.4° | 109.5° |
| O02 | C01 | H013 | 109.5° | 109.5° |
| O02 | C03 | C04 | 115.2° | 119.7° |
| O02 | C03 | C08 | 123.6° | 119.6° |
| C28 | O27 | C04 | 119.4° | 117.0° |
| O27 | C28 | H281 | 109.5° | 109.4° |
| O27 | C28 | H282 | 109.5° | 109.4° |
| O27 | C28 | H283 | 109.4° | 109.5° |
| O27 | C04 | C03 | 119.4° | 119.6° |
| O27 | C04 | C05 | 120.9° | 119.6° |
| C04 | C03 | C08 | 120.9° | 120.7° |
| C03 | C04 | C05 | 119.7° | 120.7° |
| C03 | C08 | C07 | 119.1° | 119.7° |
| C03 | C08 | H081 | 120.4° | 120.1° |
| C04 | C05 | C06 | 119.1° | 119.5° |
| C04 | C05 | H051 | 120.5° | 120.3° |
| C08 | C07 | C06 | 119.3° | 119.9° |
| C08 | C07 | C09 | 124.4° | 121.9° |
| C07 | C08 | H081 | 120.5° | 120.2° |
| C05 | C06 | C07 | 121.7° | 119.5° |
| C05 | C06 | N12 | 116.7° | 121.8° |
| C06 | C05 | H051 | 120.5° | 120.2° |
| C06 | C07 | C09 | 116.3° | 118.1° |
| C07 | C06 | N12 | 121.6° | 118.7° |
| C07 | C09 | N13 | 121.0° | 120.9° |
| C07 | C09 | N10 | 123.1° | 118.2° |
| C09 | N13 | C14 | 124.1° | 120.0° |
| N13 | C09 | N10 | 115.9° | 120.9° |
| C09 | N13 | H131 | 117.9° | 120.0° |
| N13 | C14 | C19 | 118.7° | 120.0° |
| N13 | C14 | C15 | 122.2° | 120.0° |
| C14 | N13 | H131 | 117.9° | 120.0° |
| C06 | N12 | C11 | 118.8° | 120.4° |
| C09 | N10 | C11 | 117.6° | 121.5° |
| C19 | C14 | C15 | 119.1° | 120.0° |
| C14 | C19 | C18 | 121.9° | 120.0° |
| C14 | C19 | H191 | 119.0° | 120.0° |
| C14 | C15 | C16 | 119.3° | 120.0° |
| C14 | C15 | H151 | 120.4° | 120.0° |
| C19 | C18 | C17 | 118.3° | 120.1° |
| C19 | C18 | H181 | 120.8° | 120.0° |
| C18 | C19 | H191 | 119.0° | 120.0° |
| N12 | C11 | N10 | 122.3° | 123.0° |
| N12 | C11 | H111 | 118.8° | 118.5° |
| C15 | C16 | C17 | 120.6° | 120.0° |
| C16 | C15 | H151 | 120.3° | 120.0° |
| C15 | C16 | H161 | 119.7° | 120.0° |
| C18 | C17 | C16 | 120.5° | 120.0° |
| C18 | C17 | O20 | 123.0° | 120.0° |
| C17 | C18 | H181 | 120.8° | 119.9° |
| N10 | C11 | H111 | 118.8° | 118.5° |
| C16 | C17 | O20 | 116.1° | 120.0° |
| C17 | C16 | H161 | 119.7° | 120.0° |
| C17 | O20 | C21 | 116.3° | 118.0° |
| O20 | C21 | C22 | 113.3° | 120.0° |
| O20 | C21 | C26 | 124.4° | 120.1° |
| C22 | C21 | C26 | 122.3° | 119.9° |
| C21 | C22 | C23 | 118.6° | 119.9° |
| C21 | C22 | H221 | 120.7° | 120.0° |
| C21 | C26 | C25 | 118.0° | 119.9° |
| C21 | C26 | H261 | 121.0° | 120.0° |
| C22 | C23 | C24 | 119.7° | 120.1° |
| C23 | C22 | H221 | 120.7° | 120.1° |
| C22 | C23 | H231 | 120.1° | 119.9° |
| C26 | C25 | C24 | 120.4° | 120.1° |
| C26 | C25 | H251 | 119.8° | 119.9° |
| C25 | C26 | H261 | 121.0° | 120.1° |
| C23 | C24 | C25 | 120.9° | 120.1° |
| C24 | C23 | H231 | 120.1° | 119.9° |
| C23 | C24 | H241 | 119.6° | 120.0° |
| C25 | C24 | H241 | 119.5° | 119.9° |
| C24 | C25 | H251 | 119.8° | 120.0° |
| H012 | C01 | H011 | 109.5° | 109.4° |
| H012 | C01 | H013 | 109.5° | 109.5° |
| H011 | C01 | H013 | 109.5° | 109.5° |
| H281 | C28 | H282 | 109.5° | 109.5° |
| H281 | C28 | H283 | 109.5° | 109.5° |
| H282 | C28 | H283 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | O02 | C03 | C04 | 175.6° | 180.0° |
| C01 | O02 | C03 | C08 | 1.5° | 0.3° |
| O02 | C01 | H012 | H011 | 120.0° | 120.0° |
| O02 | C01 | H012 | H013 | 120.0° | 120.1° |
| O02 | C01 | H011 | H013 | 120.0° | 120.1° |
| O02 | C03 | C04 | O27 | 3.9° | 0.4° |
| O02 | C03 | C04 | C08 | 174.3° | 179.7° |
| O02 | C03 | C04 | C05 | 178.3° | 179.7° |
| O02 | C03 | C08 | C07 | 178.3° | 179.7° |
| C03 | O02 | C01 | H012 | 180.0° | 60.1° |
| C03 | O02 | C01 | H011 | 60.0° | 180.0° |
| C03 | O02 | C01 | H013 | 60.0° | 60.0° |
| O02 | C03 | C08 | H081 | 1.7° | 0.3° |
| C28 | O27 | C04 | C03 | 179.7° | 179.9° |
| C28 | O27 | C04 | C05 | 1.9° | 0.0° |
| O27 | C28 | H281 | H282 | 120.0° | 119.9° |
| O27 | C28 | H281 | H283 | 120.0° | 120.0° |
| O27 | C28 | H282 | H283 | 120.0° | 120.0° |
| O27 | C04 | C03 | C05 | 177.8° | 179.9° |
| O27 | C04 | C03 | C08 | 178.2° | 180.0° |
| O27 | C04 | C05 | C06 | 179.2° | 180.0° |
| O27 | C04 | C05 | H051 | 0.8° | 0.0° |
| C04 | O27 | C28 | H281 | 180.0° | 180.0° |
| C04 | O27 | C28 | H282 | 60.0° | 60.0° |
| C04 | O27 | C28 | H283 | 60.0° | 60.0° |
| C04 | C03 | C08 | C07 | 4.5° | 0.0° |
| C03 | C04 | C05 | C06 | 3.1° | 0.0° |
| C03 | C04 | C05 | H051 | 176.9° | 180.0° |
| C04 | C03 | C08 | H081 | 175.5° | 179.9° |
| C08 | C03 | C04 | C05 | 4.0° | 0.0° |
| C03 | C08 | C07 | H081 | 180.0° | 179.9° |
| C03 | C08 | C07 | C06 | 4.2° | 0.1° |
| C03 | C08 | C07 | C09 | 178.0° | 180.0° |
| C04 | C05 | C06 | H051 | 180.0° | 180.0° |
| C04 | C05 | C06 | C07 | 2.8° | 0.0° |
| C04 | C05 | C06 | N12 | 179.1° | 180.0° |
| C08 | C07 | C06 | C05 | 3.4° | 0.1° |
| C08 | C07 | C06 | C09 | 178.0° | 179.9° |
| C08 | C07 | C09 | N13 | 2.1° | 0.1° |
| C08 | C07 | C06 | N12 | 178.6° | 180.0° |
| C08 | C07 | C09 | N10 | 179.1° | 180.0° |
| C05 | C06 | C07 | N12 | 178.0° | 180.0° |
| C05 | C06 | C07 | C09 | 178.6° | 180.0° |
| C05 | C06 | N12 | C11 | 179.3° | 180.0° |
| C06 | C07 | C09 | N13 | 180.0° | 180.0° |
| C06 | C07 | C09 | N10 | 1.2° | 0.1° |
| C07 | C06 | N12 | C11 | 2.6° | 0.1° |
| C07 | C06 | C05 | H051 | 177.1° | 180.0° |
| C06 | C07 | C08 | H081 | 175.9° | 180.0° |
| C07 | C09 | N13 | N10 | 178.9° | 179.9° |
| C07 | C09 | N13 | C14 | 172.6° | 176.4° |
| C09 | C07 | C06 | N12 | 0.6° | 0.1° |
| C07 | C09 | N10 | C11 | 3.7° | 0.1° |
| C09 | C07 | C08 | H081 | 2.0° | 0.1° |
| C07 | C09 | N13 | H131 | 7.3° | 3.6° |
| C09 | N13 | C14 | H131 | 180.0° | 180.0° |
| C09 | N13 | C14 | C19 | 136.3° | 145.0° |
| C09 | N13 | C14 | C15 | 46.6° | 35.2° |
| N13 | C09 | N10 | C11 | 177.5° | 180.0° |
| C14 | N13 | C09 | N10 | 6.2° | 3.7° |
| N13 | C14 | C19 | C15 | 177.2° | 179.8° |
| N13 | C14 | C19 | C18 | 178.3° | 179.8° |
| N13 | C14 | C15 | C16 | 176.5° | 179.7° |
| N13 | C14 | C15 | H151 | 3.5° | 0.2° |
| N13 | C14 | C19 | H191 | 1.7° | 0.3° |
| C06 | N12 | C11 | N10 | 5.3° | 0.1° |
| N12 | C06 | C05 | H051 | 0.9° | 0.0° |
| C06 | N12 | C11 | H111 | 174.7° | 180.0° |
| C09 | N10 | C11 | N12 | 5.8° | 0.1° |
| C09 | N10 | C11 | H111 | 174.2° | 180.0° |
| N10 | C09 | N13 | H131 | 173.8° | 176.3° |
| C14 | C19 | C18 | H191 | 180.0° | 180.0° |
| C19 | C14 | C15 | C16 | 0.6° | 0.0° |
| C14 | C19 | C18 | C17 | 0.7° | 0.0° |
| C19 | C14 | C15 | H151 | 179.4° | 180.0° |
| C14 | C19 | C18 | H181 | 179.3° | 180.0° |
| C19 | C14 | N13 | H131 | 43.7° | 35.0° |
| C15 | C14 | C19 | C18 | 1.0° | 0.0° |
| C14 | C15 | C16 | H151 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 3.7° | 0.0° |
| C14 | C15 | C16 | H161 | 176.2° | 180.0° |
| C15 | C14 | C19 | H191 | 178.9° | 180.0° |
| C15 | C14 | N13 | H131 | 133.4° | 144.8° |
| C19 | C18 | C17 | H181 | 180.0° | 180.0° |
| C19 | C18 | C17 | C16 | 3.8° | 0.0° |
| C19 | C18 | C17 | O20 | 176.4° | 180.0° |
| N12 | C11 | N10 | H111 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 5.5° | 0.0° |
| C15 | C16 | C17 | H161 | 180.0° | 180.0° |
| C15 | C16 | C17 | O20 | 178.6° | 180.0° |
| C18 | C17 | C16 | O20 | 173.1° | 180.0° |
| C18 | C17 | O20 | C21 | 75.1° | 173.8° |
| C18 | C17 | C16 | H161 | 174.4° | 180.0° |
| C17 | C18 | C19 | H191 | 179.3° | 180.0° |
| C16 | C17 | O20 | C21 | 112.0° | 6.3° |
| C17 | C16 | C15 | H151 | 176.2° | 180.0° |
| C16 | C17 | C18 | H181 | 176.2° | 180.0° |
| C17 | O20 | C21 | C22 | 152.8° | 67.7° |
| C17 | O20 | C21 | C26 | 26.1° | 112.6° |
| O20 | C17 | C16 | H161 | 1.3° | 0.0° |
| O20 | C17 | C18 | H181 | 3.6° | 0.0° |
| O20 | C21 | C22 | C26 | 178.8° | 179.7° |
| O20 | C21 | C22 | C23 | 178.9° | 179.7° |
| O20 | C21 | C26 | C25 | 177.4° | 179.7° |
| O20 | C21 | C22 | H221 | 1.2° | 0.3° |
| O20 | C21 | C26 | H261 | 2.6° | 0.3° |
| C21 | C22 | C23 | H221 | 180.0° | 180.0° |
| C22 | C21 | C26 | C25 | 3.9° | 0.0° |
| C21 | C22 | C23 | C24 | 0.5° | 0.0° |
| C21 | C22 | C23 | H231 | 179.4° | 180.0° |
| C22 | C21 | C26 | H261 | 176.1° | 180.0° |
| C26 | C21 | C22 | C23 | 2.3° | 0.0° |
| C21 | C26 | C25 | H261 | 180.0° | 180.0° |
| C21 | C26 | C25 | C24 | 4.0° | 0.1° |
| C26 | C21 | C22 | H221 | 177.7° | 180.0° |
| C21 | C26 | C25 | H251 | 176.0° | 179.9° |
| C22 | C23 | C24 | H231 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 0.7° | 0.1° |
| C22 | C23 | C24 | H241 | 179.3° | 180.0° |
| C26 | C25 | C24 | C23 | 2.4° | 0.1° |
| C26 | C25 | C24 | H251 | 180.0° | 180.0° |
| C26 | C25 | C24 | H241 | 177.6° | 180.0° |
| C23 | C24 | C25 | H241 | 180.0° | 179.9° |
| C24 | C23 | C22 | H221 | 179.4° | 180.0° |
| C23 | C24 | C25 | H251 | 177.6° | 179.9° |
| C25 | C24 | C23 | H231 | 179.2° | 179.9° |
| C24 | C25 | C26 | H261 | 176.0° | 179.9° |
| H012 | C01 | H011 | H013 | 120.0° | 120.0° |
| H151 | C15 | C16 | H161 | 3.8° | 0.0° |
| H181 | C18 | C19 | H191 | 0.7° | 0.0° |
| H221 | C22 | C23 | H231 | 0.6° | 0.0° |
| H231 | C23 | C24 | H241 | 0.7° | 0.0° |
| H241 | C24 | C25 | H251 | 2.3° | 0.0° |
| H251 | C25 | C26 | H261 | 4.0° | 0.1° |
| H281 | C28 | H282 | H283 | 120.0° | 120.1° |
