A1I6L
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C27 | O26 | sing | 1.43Å | 1.40Å | |
| O26 | C24 | sing | 1.36Å | 1.40Å | |
| C23 | O22 | sing | 1.43Å | 1.40Å | |
| O22 | C21 | sing | 1.36Å | 1.40Å | |
| C24 | C21 | doub | 1.39Å | 1.38Å | Aromatic |
| C24 | C25 | sing | 1.39Å | 1.38Å | Aromatic |
| C21 | C20 | sing | 1.39Å | 1.38Å | Aromatic |
| C25 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | O28 | sing | 1.36Å | 1.40Å | |
| C20 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C11 | sing | 1.51Å | 1.50Å | |
| O28 | C29 | sing | 1.43Å | 1.40Å | |
| N13 | N12 | sing | 1.40Å | 1.36Å | Aromatic |
| N13 | C14 | doub | 1.31Å | 1.35Å | Aromatic |
| C11 | N12 | sing | 1.46Å | 1.54Å | |
| C11 | C10 | sing | 1.53Å | 1.51Å | |
| N12 | C16 | sing | 1.35Å | 1.35Å | Aromatic |
| C14 | N15 | sing | 1.34Å | 1.38Å | Aromatic |
| C10 | C09 | sing | 1.53Å | 1.48Å | |
| C16 | N15 | doub | 1.31Å | 1.36Å | Aromatic |
| C16 | N17 | sing | 1.39Å | 1.48Å | |
| C09 | N17 | sing | 1.47Å | 1.42Å | |
| C09 | C06 | sing | 1.51Å | 1.53Å | |
| C07 | C06 | doub | 1.38Å | 1.38Å | Aromatic |
| C07 | C08 | sing | 1.38Å | 1.39Å | Aromatic |
| C06 | C05 | sing | 1.38Å | 1.39Å | Aromatic |
| C08 | C03 | doub | 1.39Å | 1.39Å | Aromatic |
| C05 | C04 | doub | 1.38Å | 1.39Å | Aromatic |
| C03 | C04 | sing | 1.39Å | 1.39Å | Aromatic |
| C03 | O02 | sing | 1.36Å | 1.40Å | |
| C01 | O02 | sing | 1.43Å | 1.40Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C09 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H233 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C25 | H251 | sing | 1.08Å | 1.08Å | |
| C27 | H273 | sing | 1.09Å | 1.10Å | |
| C27 | H271 | sing | 1.09Å | 1.10Å | |
| C27 | H272 | sing | 1.09Å | 1.10Å | |
| C29 | H291 | sing | 1.09Å | 1.10Å | |
| C29 | H293 | sing | 1.09Å | 1.10Å | |
| C29 | H292 | sing | 1.09Å | 1.10Å | |
| N17 | H171 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C27 | O26 | C24 | 113.6° | 117.0° |
| O26 | C27 | H273 | 109.5° | 109.5° |
| O26 | C27 | H271 | 109.5° | 109.4° |
| O26 | C27 | H272 | 109.5° | 109.5° |
| O26 | C24 | C21 | 119.8° | 120.0° |
| O26 | C24 | C25 | 120.2° | 120.1° |
| C23 | O22 | C21 | 112.2° | 117.1° |
| O22 | C23 | H231 | 109.5° | 109.5° |
| O22 | C23 | H233 | 109.5° | 109.5° |
| O22 | C23 | H232 | 109.5° | 109.5° |
| O22 | C21 | C24 | 120.0° | 120.1° |
| O22 | C21 | C20 | 119.8° | 120.1° |
| C21 | C24 | C25 | 120.0° | 119.9° |
| C24 | C21 | C20 | 120.2° | 119.8° |
| C24 | C25 | C18 | 119.8° | 120.1° |
| C24 | C25 | H251 | 120.1° | 119.9° |
| C21 | C20 | O28 | 119.7° | 120.0° |
| C21 | C20 | C19 | 119.9° | 119.9° |
| C25 | C18 | C19 | 120.3° | 120.2° |
| C25 | C18 | C11 | 119.5° | 119.9° |
| C18 | C25 | H251 | 120.1° | 120.0° |
| O28 | C20 | C19 | 120.4° | 120.1° |
| C20 | O28 | C29 | 114.0° | 117.0° |
| C20 | C19 | C18 | 119.8° | 120.1° |
| C20 | C19 | H191 | 120.1° | 120.0° |
| C19 | C18 | C11 | 120.3° | 119.9° |
| C18 | C19 | H191 | 120.1° | 119.9° |
| C18 | C11 | N12 | 110.7° | 109.6° |
| C18 | C11 | C10 | 107.2° | 109.6° |
| C18 | C11 | H111 | 108.9° | 109.7° |
| O28 | C29 | H291 | 109.5° | 109.5° |
| O28 | C29 | H293 | 109.5° | 109.4° |
| O28 | C29 | H292 | 109.5° | 109.5° |
| N12 | N13 | C14 | 106.7° | 106.8° |
| N13 | N12 | C11 | 126.1° | 129.2° |
| N13 | N12 | C16 | 110.2° | 106.4° |
| N13 | C14 | N15 | 108.2° | 109.2° |
| N13 | C14 | H141 | 125.9° | 125.4° |
| N12 | C11 | C10 | 112.9° | 108.8° |
| C11 | N12 | C16 | 123.7° | 124.3° |
| N12 | C11 | H111 | 108.4° | 109.6° |
| C11 | C10 | C09 | 119.0° | 109.8° |
| C11 | C10 | H101 | 107.1° | 109.4° |
| C11 | C10 | H2 | 107.0° | 109.3° |
| C10 | C11 | H111 | 108.8° | 109.5° |
| N12 | C16 | N15 | 106.6° | 108.1° |
| N12 | C16 | N17 | 120.7° | 122.3° |
| C14 | N15 | C16 | 108.2° | 109.4° |
| N15 | C14 | H141 | 125.9° | 125.4° |
| C10 | C09 | N17 | 117.8° | 108.6° |
| C10 | C09 | C06 | 117.9° | 109.6° |
| C10 | C09 | H1 | 96.3° | 109.8° |
| C09 | C10 | H101 | 107.0° | 109.5° |
| C09 | C10 | H2 | 107.1° | 109.4° |
| N15 | C16 | N17 | 132.7° | 129.6° |
| C16 | N17 | C09 | 119.7° | 116.2° |
| C16 | N17 | H171 | 106.8° | 121.9° |
| N17 | C09 | C06 | 120.7° | 109.6° |
| N17 | C09 | H1 | 96.6° | 109.6° |
| C09 | N17 | H171 | 106.9° | 121.9° |
| C09 | C06 | C07 | 118.9° | 119.9° |
| C09 | C06 | C05 | 120.8° | 120.0° |
| C06 | C09 | H1 | 96.2° | 109.5° |
| C06 | C07 | C08 | 120.0° | 120.1° |
| C07 | C06 | C05 | 120.3° | 120.1° |
| C06 | C07 | H071 | 120.0° | 120.0° |
| C07 | C08 | C03 | 119.9° | 119.9° |
| C08 | C07 | H071 | 120.0° | 120.0° |
| C07 | C08 | H081 | 120.1° | 120.1° |
| C06 | C05 | C04 | 119.8° | 120.1° |
| C06 | C05 | H051 | 120.1° | 120.0° |
| C08 | C03 | C04 | 120.1° | 119.9° |
| C08 | C03 | O02 | 120.5° | 120.0° |
| C03 | C08 | H081 | 120.1° | 120.1° |
| C05 | C04 | C03 | 120.0° | 119.9° |
| C05 | C04 | H041 | 120.0° | 120.1° |
| C04 | C05 | H051 | 120.1° | 119.9° |
| C04 | C03 | O02 | 119.4° | 120.0° |
| C03 | C04 | H041 | 120.0° | 120.0° |
| C03 | O02 | C01 | 115.4° | 117.0° |
| O02 | C01 | H013 | 109.5° | 109.5° |
| O02 | C01 | H011 | 109.5° | 109.5° |
| O02 | C01 | H012 | 109.5° | 109.5° |
| H013 | C01 | H011 | 109.4° | 109.5° |
| H013 | C01 | H012 | 109.5° | 109.5° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H101 | C10 | H2 | 109.5° | 109.4° |
| H231 | C23 | H233 | 109.5° | 109.5° |
| H231 | C23 | H232 | 109.5° | 109.5° |
| H233 | C23 | H232 | 109.4° | 109.5° |
| H273 | C27 | H271 | 109.5° | 109.5° |
| H273 | C27 | H272 | 109.5° | 109.5° |
| H271 | C27 | H272 | 109.5° | 109.4° |
| H291 | C29 | H293 | 109.4° | 109.4° |
| H291 | C29 | H292 | 109.5° | 109.5° |
| H293 | C29 | H292 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C27 | O26 | C24 | C21 | 134.9° | 179.9° |
| C27 | O26 | C24 | C25 | 45.2° | 0.2° |
| O26 | C27 | H273 | H271 | 120.0° | 120.0° |
| O26 | C27 | H273 | H272 | 120.0° | 120.0° |
| O26 | C27 | H271 | H272 | 120.0° | 119.9° |
| O26 | C24 | C21 | O22 | 0.4° | 0.1° |
| O26 | C24 | C21 | C25 | 179.9° | 179.8° |
| O26 | C24 | C21 | C20 | 179.8° | 180.0° |
| O26 | C24 | C25 | C18 | 179.9° | 179.7° |
| O26 | C24 | C25 | H251 | 0.1° | 0.2° |
| C24 | O26 | C27 | H273 | 180.0° | 60.0° |
| C24 | O26 | C27 | H271 | 60.0° | 179.9° |
| C24 | O26 | C27 | H272 | 60.0° | 60.0° |
| C23 | O22 | C21 | C24 | 91.3° | 89.9° |
| C23 | O22 | C21 | C20 | 88.1° | 90.0° |
| O22 | C23 | H231 | H233 | 120.0° | 120.0° |
| O22 | C23 | H231 | H232 | 120.0° | 120.0° |
| O22 | C23 | H233 | H232 | 120.0° | 120.0° |
| O22 | C21 | C24 | C20 | 179.4° | 179.9° |
| O22 | C21 | C24 | C25 | 179.7° | 179.7° |
| O22 | C21 | C20 | O28 | 0.4° | 0.1° |
| O22 | C21 | C20 | C19 | 179.6° | 180.0° |
| C21 | O22 | C23 | H231 | 180.0° | 60.0° |
| C21 | O22 | C23 | H233 | 60.0° | 60.0° |
| C21 | O22 | C23 | H232 | 60.0° | 180.0° |
| C21 | C24 | C25 | C18 | 0.0° | 0.5° |
| C24 | C21 | C20 | O28 | 179.7° | 180.0° |
| C24 | C21 | C20 | C19 | 0.2° | 0.1° |
| C21 | C24 | C25 | H251 | 180.0° | 179.9° |
| C25 | C24 | C21 | C20 | 0.3° | 0.2° |
| C24 | C25 | C18 | H251 | 180.0° | 179.4° |
| C24 | C25 | C18 | C19 | 0.4° | 0.6° |
| C24 | C25 | C18 | C11 | 179.6° | 179.7° |
| C21 | C20 | O28 | C19 | 179.9° | 180.0° |
| C21 | C20 | C19 | C18 | 0.2° | 0.0° |
| C21 | C20 | O28 | C29 | 102.3° | 179.9° |
| C21 | C20 | C19 | H191 | 179.8° | 179.9° |
| C25 | C18 | C19 | C20 | 0.5° | 0.3° |
| C25 | C18 | C19 | C11 | 179.2° | 179.7° |
| C25 | C18 | C11 | N12 | 92.1° | 60.3° |
| C25 | C18 | C11 | C10 | 144.4° | 59.1° |
| C25 | C18 | C11 | H111 | 26.9° | 179.3° |
| C25 | C18 | C19 | H191 | 179.5° | 179.8° |
| O28 | C20 | C19 | C18 | 179.9° | 179.9° |
| O28 | C20 | C19 | H191 | 0.1° | 0.0° |
| C20 | O28 | C29 | H291 | 180.0° | 59.9° |
| C20 | O28 | C29 | H293 | 60.0° | 59.9° |
| C20 | O28 | C29 | H292 | 60.0° | 180.0° |
| C20 | C19 | C18 | H191 | 180.0° | 179.9° |
| C20 | C19 | C18 | C11 | 179.7° | 180.0° |
| C19 | C20 | O28 | C29 | 77.8° | 0.0° |
| C19 | C18 | C11 | N12 | 88.7° | 120.0° |
| C19 | C18 | C11 | C10 | 34.8° | 120.6° |
| C19 | C18 | C11 | H111 | 152.3° | 0.4° |
| C19 | C18 | C25 | H251 | 179.6° | 180.0° |
| C18 | C11 | N12 | N13 | 66.5° | 41.2° |
| C18 | C11 | N12 | C10 | 120.2° | 119.8° |
| C18 | C11 | N12 | H111 | 119.3° | 120.4° |
| C18 | C11 | C10 | H111 | 117.5° | 120.4° |
| C18 | C11 | N12 | C16 | 114.5° | 138.7° |
| C18 | C11 | C10 | C09 | 101.2° | 168.9° |
| C18 | C11 | C10 | H101 | 20.1° | 70.9° |
| C18 | C11 | C10 | H2 | 137.4° | 48.9° |
| C11 | C18 | C19 | H191 | 0.3° | 0.1° |
| C11 | C18 | C25 | H251 | 0.4° | 0.3° |
| O28 | C29 | H291 | H293 | 120.0° | 119.9° |
| O28 | C29 | H291 | H292 | 120.0° | 120.1° |
| O28 | C29 | H293 | H292 | 120.0° | 120.1° |
| N13 | N12 | C11 | C16 | 178.9° | 180.0° |
| N13 | N12 | C11 | C10 | 173.3° | 161.1° |
| N12 | N13 | C14 | N15 | 0.2° | 0.1° |
| N13 | N12 | C16 | N15 | 0.5° | 0.1° |
| N13 | N12 | C16 | N17 | 179.9° | 179.8° |
| N13 | N12 | C11 | H111 | 52.8° | 79.2° |
| N12 | N13 | C14 | H141 | 179.8° | 179.9° |
| C14 | N13 | N12 | C11 | 179.5° | 179.9° |
| C14 | N13 | N12 | C16 | 0.5° | 0.1° |
| N13 | C14 | N15 | H141 | 180.0° | 180.0° |
| N13 | C14 | N15 | C16 | 0.1° | 0.0° |
| N12 | C11 | C10 | H111 | 120.3° | 119.8° |
| N12 | C11 | C10 | C09 | 21.0° | 49.1° |
| C11 | N12 | C16 | N15 | 179.6° | 179.9° |
| C11 | N12 | C16 | N17 | 0.9° | 0.2° |
| N12 | C11 | C10 | H101 | 142.3° | 169.3° |
| N12 | C11 | C10 | H2 | 100.4° | 70.9° |
| C10 | C11 | N12 | C16 | 5.6° | 18.9° |
| C11 | C10 | C09 | H101 | 121.4° | 120.2° |
| C11 | C10 | C09 | H2 | 121.4° | 120.0° |
| C11 | C10 | C09 | N17 | 30.7° | 62.4° |
| C11 | C10 | C09 | C06 | 170.6° | 57.3° |
| C11 | C10 | C09 | H1 | 70.2° | 177.7° |
| C11 | C10 | H101 | H2 | 115.7° | 119.8° |
| N12 | C16 | N15 | C14 | 0.4° | 0.1° |
| N12 | C16 | N15 | N17 | 179.5° | 179.9° |
| N12 | C16 | N17 | C09 | 8.2° | 12.9° |
| C16 | N12 | C11 | H111 | 126.1° | 100.8° |
| N12 | C16 | N17 | H171 | 113.2° | 167.2° |
| C14 | N15 | C16 | N17 | 179.8° | 179.9° |
| C10 | C09 | N17 | C16 | 23.7° | 43.5° |
| C10 | C09 | N17 | C06 | 158.0° | 119.7° |
| C10 | C09 | N17 | H1 | 100.8° | 120.0° |
| C10 | C09 | C06 | H1 | 100.5° | 120.5° |
| C10 | C09 | C06 | C07 | 48.8° | 79.1° |
| C10 | C09 | C06 | C05 | 130.9° | 100.9° |
| C09 | C10 | H101 | H2 | 115.7° | 119.9° |
| C09 | C10 | C11 | H111 | 141.2° | 70.7° |
| C10 | C09 | N17 | H171 | 97.7° | 136.5° |
| N15 | C16 | N17 | C09 | 171.2° | 167.1° |
| C16 | N15 | C14 | H141 | 179.9° | 180.0° |
| N15 | C16 | N17 | H171 | 67.4° | 12.9° |
| C16 | N17 | C09 | H171 | 121.4° | 180.0° |
| C16 | N17 | C09 | C06 | 178.2° | 76.2° |
| C16 | N17 | C09 | H1 | 77.0° | 163.5° |
| N17 | C09 | C06 | H1 | 101.5° | 120.4° |
| N17 | C09 | C06 | C07 | 153.2° | 40.0° |
| N17 | C09 | C06 | C05 | 27.1° | 140.0° |
| N17 | C09 | C10 | H101 | 152.1° | 177.4° |
| N17 | C09 | C10 | H2 | 90.6° | 57.6° |
| C09 | C06 | C07 | C05 | 179.7° | 180.0° |
| C09 | C06 | C07 | C08 | 179.8° | 179.8° |
| C09 | C06 | C05 | C04 | 179.5° | 180.0° |
| C09 | C06 | C05 | H051 | 0.5° | 0.0° |
| C09 | C06 | C07 | H071 | 0.1° | 0.0° |
| C06 | C09 | C10 | H101 | 49.3° | 62.8° |
| C06 | C09 | C10 | H2 | 68.0° | 177.3° |
| C06 | C09 | N17 | H171 | 60.3° | 103.8° |
| C06 | C07 | C08 | H071 | 180.0° | 179.8° |
| C06 | C07 | C08 | C03 | 0.5° | 0.5° |
| C07 | C06 | C05 | C04 | 0.1° | 0.0° |
| C07 | C06 | C05 | H051 | 179.9° | 180.0° |
| C06 | C07 | C08 | H081 | 179.5° | 180.0° |
| C07 | C06 | C09 | H1 | 51.7° | 160.4° |
| C08 | C07 | C06 | C05 | 0.2° | 0.2° |
| C07 | C08 | C03 | H081 | 180.0° | 179.4° |
| C07 | C08 | C03 | C04 | 0.6° | 0.6° |
| C07 | C08 | C03 | O02 | 179.5° | 179.8° |
| C06 | C05 | C04 | H051 | 180.0° | 180.0° |
| C06 | C05 | C04 | C03 | 0.0° | 0.0° |
| C06 | C05 | C04 | H041 | 180.0° | 180.0° |
| C05 | C06 | C07 | H071 | 179.8° | 180.0° |
| C05 | C06 | C09 | H1 | 128.6° | 19.6° |
| C08 | C03 | C04 | C05 | 0.3° | 0.3° |
| C08 | C03 | C04 | O02 | 179.0° | 179.6° |
| C08 | C03 | O02 | C01 | 35.4° | 0.4° |
| C08 | C03 | C04 | H041 | 179.7° | 179.7° |
| C03 | C08 | C07 | H071 | 179.5° | 179.7° |
| C05 | C04 | C03 | H041 | 180.0° | 180.0° |
| C05 | C04 | C03 | O02 | 179.3° | 179.9° |
| C04 | C03 | O02 | C01 | 145.6° | 180.0° |
| C03 | C04 | C05 | H051 | 179.9° | 180.0° |
| C04 | C03 | C08 | H081 | 179.4° | 180.0° |
| C03 | O02 | C01 | H013 | 180.0° | 60.0° |
| C03 | O02 | C01 | H011 | 60.0° | 60.0° |
| C03 | O02 | C01 | H012 | 60.0° | 179.9° |
| O02 | C03 | C04 | H041 | 0.7° | 0.1° |
| O02 | C03 | C08 | H081 | 0.5° | 0.4° |
| O02 | C01 | H013 | H011 | 120.0° | 120.0° |
| O02 | C01 | H013 | H012 | 120.0° | 120.0° |
| O02 | C01 | H011 | H012 | 120.0° | 120.0° |
| H013 | C01 | H011 | H012 | 120.0° | 120.0° |
| H041 | C04 | C05 | H051 | 0.1° | 0.0° |
| H071 | C07 | C08 | H081 | 0.5° | 0.3° |
| H1 | C09 | C10 | H101 | 51.1° | 57.5° |
| H1 | C09 | C10 | H2 | 168.4° | 62.3° |
| H1 | C09 | N17 | H171 | 161.6° | 16.6° |
| H101 | C10 | C11 | H111 | 97.4° | 49.5° |
| H2 | C10 | C11 | H111 | 19.9° | 169.3° |
| H231 | C23 | H233 | H232 | 120.0° | 120.0° |
| H273 | C27 | H271 | H272 | 120.0° | 120.0° |
| H291 | C29 | H293 | H292 | 120.0° | 120.0° |
