ALR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C4 | sing | 1.47Å | 1.51Å | |
| C1 | C8 | doub | 1.41Å | 1.42Å | Aromatic |
| C1 | C16 | sing | 1.39Å | 1.41Å | Aromatic |
| C2 | C3 | sing | 1.47Å | 1.51Å | |
| C2 | C8 | sing | 1.41Å | 1.41Å | Aromatic |
| C2 | C12 | doub | 1.39Å | 1.42Å | Aromatic |
| C3 | O5 | doub | 1.22Å | 1.23Å | |
| C3 | N22 | sing | 1.35Å | 1.37Å | |
| C4 | O6 | doub | 1.22Å | 1.24Å | |
| C4 | N22 | sing | 1.35Å | 1.37Å | |
| C7 | N22 | sing | 1.46Å | 1.48Å | |
| C7 | C23 | sing | 1.51Å | 1.50Å | |
| C7 | H71 | sing | 1.09Å | 1.11Å | |
| C7 | H72 | sing | 1.09Å | 1.12Å | |
| C8 | C9 | sing | 1.41Å | 1.45Å | Aromatic |
| C9 | C10 | sing | 1.41Å | 1.41Å | Aromatic |
| C9 | C18 | doub | 1.41Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.36Å | 1.41Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.10Å | |
| C11 | C12 | sing | 1.39Å | 1.43Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.10Å | |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| C16 | C17 | doub | 1.39Å | 1.41Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.10Å | |
| C17 | C18 | sing | 1.37Å | 1.40Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.10Å | |
| C18 | H18 | sing | 1.08Å | 1.10Å | |
| C23 | O24 | doub | 1.21Å | 1.22Å | |
| C23 | O27 | sing | 1.34Å | 1.22Å | |
| O27 | HO2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C1 | C8 | 122.9° | 118.7° |
| C4 | C1 | C16 | 119.8° | 122.3° |
| C1 | C4 | O6 | 123.5° | 119.8° |
| C1 | C4 | N22 | 115.4° | 120.3° |
| C8 | C1 | C16 | 115.6° | 119.0° |
| C1 | C8 | C2 | 116.3° | 119.4° |
| C1 | C8 | C9 | 122.5° | 120.3° |
| C1 | C16 | C17 | 121.2° | 120.2° |
| C1 | C16 | H16 | 119.4° | 119.9° |
| C3 | C2 | C8 | 121.1° | 118.7° |
| C3 | C2 | C12 | 122.1° | 122.3° |
| C2 | C3 | O5 | 123.4° | 119.8° |
| C2 | C3 | N22 | 117.5° | 120.4° |
| C8 | C2 | C12 | 116.5° | 119.0° |
| C2 | C8 | C9 | 120.9° | 120.3° |
| C2 | C12 | C11 | 122.2° | 120.2° |
| C2 | C12 | H12 | 118.7° | 119.9° |
| O5 | C3 | N22 | 118.9° | 119.8° |
| C3 | N22 | C4 | 125.2° | 122.4° |
| C3 | N22 | C7 | 116.2° | 118.8° |
| O6 | C4 | N22 | 121.1° | 119.8° |
| C4 | N22 | C7 | 118.2° | 118.8° |
| N22 | C7 | C23 | 116.6° | 109.5° |
| N22 | C7 | H71 | 109.6° | 109.5° |
| N22 | C7 | H72 | 109.6° | 109.5° |
| C23 | C7 | H71 | 109.7° | 109.5° |
| C23 | C7 | H72 | 109.6° | 109.4° |
| C7 | C23 | O24 | 118.4° | 120.0° |
| C7 | C23 | O27 | 118.4° | 120.0° |
| H71 | C7 | H72 | 100.5° | 109.5° |
| C8 | C9 | C10 | 121.7° | 118.9° |
| C8 | C9 | C18 | 119.3° | 118.9° |
| C10 | C9 | C18 | 118.8° | 122.1° |
| C9 | C10 | C11 | 117.2° | 120.0° |
| C9 | C10 | H10 | 121.2° | 120.0° |
| C9 | C18 | C17 | 118.7° | 120.0° |
| C9 | C18 | H18 | 120.1° | 120.0° |
| C11 | C10 | H10 | 121.6° | 120.0° |
| C10 | C11 | C12 | 121.3° | 121.6° |
| C10 | C11 | H11 | 118.8° | 119.2° |
| C12 | C11 | H11 | 120.0° | 119.2° |
| C11 | C12 | H12 | 119.0° | 119.9° |
| C17 | C16 | H16 | 119.4° | 119.9° |
| C16 | C17 | C18 | 121.6° | 121.6° |
| C16 | C17 | H17 | 119.7° | 119.2° |
| C18 | C17 | H17 | 118.8° | 119.2° |
| C17 | C18 | H18 | 121.2° | 120.0° |
| O24 | C23 | O27 | 123.2° | 120.0° |
| C23 | O27 | HO2 | 118.3° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C1 | C8 | C16 | 165.4° | 179.8° |
| C4 | C1 | C8 | C2 | 8.4° | 0.3° |
| C1 | C4 | N22 | C3 | 1.5° | 0.6° |
| C1 | C4 | O6 | N22 | 176.9° | 179.6° |
| C1 | C4 | N22 | C7 | 171.5° | 179.8° |
| C4 | C1 | C8 | C9 | 164.3° | 179.7° |
| C4 | C1 | C16 | C17 | 156.6° | 179.7° |
| C4 | C1 | C16 | H16 | 23.5° | 0.2° |
| C1 | C8 | C2 | C3 | 1.9° | 0.0° |
| C1 | C8 | C2 | C9 | 172.8° | 180.0° |
| C1 | C8 | C2 | C12 | 173.2° | 180.0° |
| C8 | C1 | C4 | O6 | 168.0° | 179.9° |
| C8 | C1 | C4 | N22 | 9.1° | 0.6° |
| C1 | C8 | C9 | C10 | 176.4° | 180.0° |
| C1 | C8 | C9 | C18 | 3.1° | 0.1° |
| C8 | C1 | C16 | C17 | 9.4° | 0.1° |
| C8 | C1 | C16 | H16 | 170.6° | 180.0° |
| C16 | C1 | C8 | C2 | 173.8° | 180.0° |
| C16 | C1 | C4 | O6 | 3.1° | 0.1° |
| C16 | C1 | C4 | N22 | 174.0° | 179.7° |
| C16 | C1 | C8 | C9 | 1.1° | 0.0° |
| C1 | C16 | C17 | H16 | 180.0° | 180.0° |
| C1 | C16 | C17 | C18 | 13.9° | 0.1° |
| C1 | C16 | C17 | H17 | 166.2° | 180.0° |
| C3 | C2 | C8 | C12 | 175.1° | 180.0° |
| C2 | C3 | O5 | N22 | 175.5° | 180.0° |
| C2 | C3 | N22 | C4 | 11.2° | 0.3° |
| C2 | C3 | N22 | C7 | 161.9° | 180.0° |
| C3 | C2 | C8 | C9 | 174.7° | 180.0° |
| C3 | C2 | C12 | C11 | 177.7° | 180.0° |
| C3 | C2 | C12 | H12 | 2.3° | 0.0° |
| C8 | C2 | C3 | O5 | 172.9° | 180.0° |
| C8 | C2 | C3 | N22 | 11.5° | 0.0° |
| C2 | C8 | C9 | C10 | 4.1° | 0.1° |
| C2 | C8 | C9 | C18 | 169.3° | 180.0° |
| C8 | C2 | C12 | C11 | 2.6° | 0.0° |
| C8 | C2 | C12 | H12 | 177.3° | 180.0° |
| C12 | C2 | C3 | O5 | 12.3° | 0.0° |
| C12 | C2 | C3 | N22 | 163.3° | 180.0° |
| C12 | C2 | C8 | C9 | 0.4° | 0.0° |
| C2 | C12 | C11 | C10 | 2.2° | 0.0° |
| C2 | C12 | C11 | H12 | 180.0° | 180.0° |
| C2 | C12 | C11 | H11 | 177.8° | 180.0° |
| O5 | C3 | N22 | C4 | 173.0° | 179.7° |
| O5 | C3 | N22 | C7 | 13.9° | 0.0° |
| C3 | N22 | C4 | O6 | 178.6° | 179.8° |
| C3 | N22 | C4 | C7 | 173.0° | 179.7° |
| C3 | N22 | C7 | C23 | 99.5° | 90.1° |
| C3 | N22 | C7 | H71 | 25.8° | 30.0° |
| C3 | N22 | C7 | H72 | 135.3° | 150.0° |
| O6 | C4 | N22 | C7 | 5.7° | 0.2° |
| C4 | N22 | C7 | C23 | 87.0° | 90.3° |
| C4 | N22 | C7 | H71 | 147.8° | 149.7° |
| C4 | N22 | C7 | H72 | 38.3° | 29.7° |
| N22 | C7 | C23 | H71 | 125.3° | 120.1° |
| N22 | C7 | C23 | H72 | 125.2° | 120.0° |
| N22 | C7 | H71 | H72 | 115.4° | 120.0° |
| N22 | C7 | C23 | O24 | 33.6° | 0.0° |
| N22 | C7 | C23 | O27 | 147.9° | 180.0° |
| C23 | C7 | H71 | H72 | 115.4° | 120.0° |
| C7 | C23 | O24 | O27 | 178.5° | 180.0° |
| C7 | C23 | O27 | HO2 | 180.0° | 180.0° |
| H71 | C7 | C23 | O24 | 158.8° | 120.1° |
| H71 | C7 | C23 | O27 | 22.6° | 59.9° |
| H72 | C7 | C23 | O24 | 91.7° | 120.0° |
| H72 | C7 | C23 | O27 | 86.9° | 60.0° |
| C8 | C9 | C10 | C18 | 173.4° | 179.9° |
| C8 | C9 | C10 | C11 | 4.5° | 0.0° |
| C8 | C9 | C10 | H10 | 175.5° | 179.9° |
| C8 | C9 | C18 | C17 | 0.9° | 0.1° |
| C8 | C9 | C18 | H18 | 179.0° | 180.0° |
| C9 | C10 | C11 | H10 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 1.5° | 0.0° |
| C9 | C10 | C11 | H11 | 178.5° | 180.0° |
| C10 | C9 | C18 | C17 | 172.6° | 180.0° |
| C10 | C9 | C18 | H18 | 7.4° | 0.1° |
| C18 | C9 | C10 | C11 | 168.9° | 179.9° |
| C18 | C9 | C10 | H10 | 11.1° | 0.0° |
| C9 | C18 | C17 | C16 | 9.2° | 0.1° |
| C9 | C18 | C17 | H18 | 180.0° | 180.0° |
| C9 | C18 | C17 | H17 | 170.8° | 180.0° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | H12 | 177.8° | 180.0° |
| H10 | C10 | C11 | C12 | 178.5° | 179.9° |
| H10 | C10 | C11 | H11 | 1.5° | 0.1° |
| H11 | C11 | C12 | H12 | 2.2° | 0.0° |
| C16 | C17 | C18 | H17 | 179.9° | 179.9° |
| C16 | C17 | C18 | H18 | 170.8° | 180.0° |
| H16 | C16 | C17 | C18 | 166.1° | 180.0° |
| H16 | C16 | C17 | H17 | 13.9° | 0.1° |
| H17 | C17 | C18 | H18 | 9.2° | 0.1° |
| O24 | C23 | O27 | HO2 | 1.5° | 0.0° |
