A1BIJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.51Å | 1.53Å | |
| O08 | C07 | sing | 1.35Å | 1.37Å | |
| O10 | C09 | doub | 1.21Å | 1.20Å | |
| C03 | C02 | sing | 1.51Å | 1.53Å | |
| C02 | C04 | doub | 1.31Å | 1.33Å | |
| C07 | C09 | sing | 1.48Å | 1.49Å | |
| C07 | C06 | doub | 1.35Å | 1.49Å | |
| C09 | C11 | sing | 1.48Å | 1.55Å | |
| C04 | C05 | sing | 1.51Å | 1.51Å | |
| C05 | C06 | sing | 1.51Å | 1.52Å | |
| C06 | C17 | sing | 1.47Å | 1.49Å | |
| C11 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | C16 | sing | 1.41Å | 1.42Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C17 | C16 | sing | 1.48Å | 1.56Å | |
| C17 | O18 | doub | 1.22Å | 1.19Å | |
| C16 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C14 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| C03 | H8 | sing | 1.09Å | 1.10Å | |
| C03 | H9 | sing | 1.09Å | 1.10Å | |
| C03 | H10 | sing | 1.09Å | 1.10Å | |
| C04 | H11 | sing | 1.08Å | 1.08Å | |
| C05 | H12 | sing | 1.09Å | 1.10Å | |
| C05 | H13 | sing | 1.09Å | 1.10Å | |
| O08 | H14 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 118.3° | 120.0° |
| C01 | C02 | C04 | 125.1° | 120.0° |
| C02 | C01 | H5 | 109.5° | 109.5° |
| C02 | C01 | H6 | 109.5° | 109.5° |
| C02 | C01 | H7 | 109.4° | 109.5° |
| O08 | C07 | C09 | 117.4° | 119.9° |
| O08 | C07 | C06 | 121.0° | 119.9° |
| C07 | O08 | H14 | 109.5° | 114.0° |
| O10 | C09 | C07 | 121.0° | 120.5° |
| O10 | C09 | C11 | 120.5° | 120.4° |
| C03 | C02 | C04 | 116.6° | 120.0° |
| C02 | C03 | H8 | 109.5° | 109.5° |
| C02 | C03 | H9 | 109.5° | 109.4° |
| C02 | C03 | H10 | 109.5° | 109.4° |
| C02 | C04 | C05 | 123.9° | 120.0° |
| C02 | C04 | H11 | 118.1° | 120.0° |
| C09 | C07 | C06 | 121.6° | 120.3° |
| C07 | C09 | C11 | 118.5° | 119.1° |
| C07 | C06 | C05 | 121.0° | 119.8° |
| C07 | C06 | C17 | 119.5° | 120.5° |
| C09 | C11 | C12 | 118.9° | 121.2° |
| C09 | C11 | C16 | 120.2° | 118.9° |
| C04 | C05 | C06 | 116.2° | 109.5° |
| C05 | C04 | H11 | 118.0° | 120.0° |
| C04 | C05 | H12 | 107.7° | 109.5° |
| C04 | C05 | H13 | 107.7° | 109.5° |
| C05 | C06 | C17 | 119.5° | 119.7° |
| C06 | C05 | H12 | 107.8° | 109.5° |
| C06 | C05 | H13 | 107.8° | 109.5° |
| C06 | C17 | C16 | 118.7° | 119.4° |
| C06 | C17 | O18 | 121.5° | 120.3° |
| C12 | C11 | C16 | 120.9° | 119.9° |
| C11 | C12 | C13 | 118.9° | 119.6° |
| C11 | C12 | H1 | 120.6° | 120.1° |
| C11 | C16 | C17 | 121.5° | 119.1° |
| C11 | C16 | C15 | 119.6° | 119.8° |
| C12 | C13 | C14 | 119.9° | 120.5° |
| C13 | C12 | H1 | 120.5° | 120.2° |
| C12 | C13 | H2 | 120.0° | 119.7° |
| C16 | C17 | O18 | 119.7° | 120.4° |
| C17 | C16 | C15 | 119.0° | 121.1° |
| C16 | C15 | C14 | 119.1° | 119.7° |
| C16 | C15 | H4 | 120.4° | 120.2° |
| C13 | C14 | C15 | 121.5° | 120.5° |
| C14 | C13 | H2 | 120.1° | 119.8° |
| C13 | C14 | H3 | 119.2° | 119.7° |
| C15 | C14 | H3 | 119.2° | 119.8° |
| C14 | C15 | H4 | 120.4° | 120.1° |
| H5 | C01 | H6 | 109.5° | 109.5° |
| H5 | C01 | H7 | 109.5° | 109.5° |
| H6 | C01 | H7 | 109.5° | 109.4° |
| H8 | C03 | H9 | 109.5° | 109.5° |
| H8 | C03 | H10 | 109.5° | 109.5° |
| H9 | C03 | H10 | 109.4° | 109.5° |
| H12 | C05 | H13 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | C04 | 178.7° | 180.0° |
| C01 | C02 | C04 | C05 | 2.6° | 5.6° |
| C02 | C01 | H5 | H6 | 120.0° | 120.0° |
| C02 | C01 | H5 | H7 | 120.0° | 120.0° |
| C02 | C01 | H6 | H7 | 120.0° | 120.0° |
| C01 | C02 | C03 | H8 | 180.0° | 90.0° |
| C01 | C02 | C03 | H9 | 60.0° | 150.0° |
| C01 | C02 | C03 | H10 | 60.0° | 30.0° |
| C01 | C02 | C04 | H11 | 177.4° | 174.4° |
| O08 | C07 | C09 | O10 | 2.4° | 14.0° |
| O08 | C07 | C09 | C06 | 178.6° | 179.6° |
| O08 | C07 | C09 | C11 | 178.4° | 166.4° |
| O08 | C07 | C06 | C05 | 3.1° | 0.1° |
| O08 | C07 | C06 | C17 | 178.0° | 179.8° |
| O10 | C09 | C07 | C11 | 179.1° | 179.6° |
| O10 | C09 | C07 | C06 | 179.0° | 166.4° |
| O10 | C09 | C11 | C12 | 0.3° | 13.6° |
| O10 | C09 | C11 | C16 | 179.0° | 166.6° |
| C03 | C02 | C04 | C05 | 178.8° | 174.5° |
| C03 | C02 | C01 | H5 | 180.0° | 125.0° |
| C03 | C02 | C01 | H6 | 60.0° | 5.0° |
| C03 | C02 | C01 | H7 | 60.0° | 114.9° |
| C02 | C03 | H8 | H9 | 120.0° | 120.0° |
| C02 | C03 | H8 | H10 | 120.0° | 120.0° |
| C02 | C03 | H9 | H10 | 120.0° | 120.0° |
| C03 | C02 | C04 | H11 | 1.2° | 5.5° |
| C02 | C04 | C05 | H11 | 180.0° | 180.0° |
| C02 | C04 | C05 | C06 | 120.5° | 125.6° |
| C04 | C02 | C01 | H5 | 1.4° | 54.9° |
| C04 | C02 | C01 | H6 | 121.4° | 174.9° |
| C04 | C02 | C01 | H7 | 118.6° | 65.1° |
| C04 | C02 | C03 | H8 | 1.3° | 90.0° |
| C04 | C02 | C03 | H9 | 118.7° | 30.0° |
| C04 | C02 | C03 | H10 | 121.3° | 150.0° |
| C02 | C04 | C05 | H12 | 118.6° | 114.3° |
| C02 | C04 | C05 | H13 | 0.5° | 5.6° |
| C09 | C07 | C06 | C05 | 178.3° | 179.7° |
| C09 | C07 | C06 | C17 | 0.6° | 0.2° |
| C07 | C09 | C11 | C12 | 179.4° | 166.8° |
| C07 | C09 | C11 | C16 | 0.1° | 13.0° |
| C09 | C07 | O08 | H14 | 1.0° | 0.1° |
| C06 | C07 | C09 | C11 | 0.2° | 13.2° |
| C07 | C06 | C05 | C04 | 98.5° | 95.1° |
| C07 | C06 | C05 | C17 | 178.9° | 179.9° |
| C07 | C06 | C17 | C16 | 0.9° | 13.6° |
| C07 | C06 | C17 | O18 | 179.9° | 166.3° |
| C07 | C06 | C05 | H12 | 140.6° | 25.0° |
| C07 | C06 | C05 | H13 | 22.5° | 144.9° |
| C06 | C07 | O08 | H14 | 179.6° | 179.5° |
| C09 | C11 | C12 | C16 | 179.3° | 179.8° |
| C09 | C11 | C12 | C13 | 179.9° | 179.7° |
| C09 | C11 | C16 | C17 | 0.4° | 0.2° |
| C09 | C11 | C16 | C15 | 179.9° | 179.7° |
| C09 | C11 | C12 | H1 | 0.1° | 0.2° |
| C04 | C05 | C06 | H12 | 121.0° | 120.1° |
| C04 | C05 | C06 | H13 | 121.0° | 120.0° |
| C04 | C05 | C06 | C17 | 82.6° | 85.0° |
| C04 | C05 | H12 | H13 | 116.9° | 120.0° |
| C05 | C06 | C17 | C16 | 178.0° | 166.4° |
| C05 | C06 | C17 | O18 | 1.0° | 13.8° |
| C06 | C05 | C04 | H11 | 59.6° | 54.4° |
| C06 | C05 | H12 | H13 | 117.0° | 120.0° |
| C06 | C17 | C16 | C11 | 0.8° | 13.4° |
| C06 | C17 | C16 | O18 | 179.1° | 179.9° |
| C06 | C17 | C16 | C15 | 179.5° | 166.5° |
| C17 | C06 | C05 | H12 | 38.3° | 154.9° |
| C17 | C06 | C05 | H13 | 156.4° | 35.0° |
| C11 | C12 | C13 | H1 | 180.0° | 180.0° |
| C12 | C11 | C16 | C17 | 179.7° | 179.9° |
| C12 | C11 | C16 | C15 | 0.6° | 0.0° |
| C11 | C12 | C13 | C14 | 0.4° | 0.0° |
| C11 | C12 | C13 | H2 | 179.6° | 180.0° |
| C16 | C11 | C12 | C13 | 0.6° | 0.0° |
| C11 | C16 | C17 | C15 | 179.7° | 179.9° |
| C11 | C16 | C17 | O18 | 179.9° | 166.5° |
| C11 | C16 | C15 | C14 | 0.3° | 0.1° |
| C16 | C11 | C12 | H1 | 179.4° | 180.0° |
| C11 | C16 | C15 | H4 | 179.7° | 180.0° |
| C12 | C13 | C14 | H2 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.1° | 0.1° |
| C12 | C13 | C14 | H3 | 179.9° | 180.0° |
| C17 | C16 | C15 | C14 | 180.0° | 180.0° |
| C17 | C16 | C15 | H4 | 0.0° | 0.1° |
| O18 | C17 | C16 | C15 | 0.4° | 13.6° |
| C16 | C15 | C14 | C13 | 0.1° | 0.1° |
| C16 | C15 | C14 | H4 | 180.0° | 179.9° |
| C16 | C15 | C14 | H3 | 179.9° | 179.9° |
| C13 | C14 | C15 | H3 | 180.0° | 180.0° |
| C14 | C13 | C12 | H1 | 179.6° | 180.0° |
| C13 | C14 | C15 | H4 | 179.9° | 180.0° |
| C15 | C14 | C13 | H2 | 179.9° | 179.9° |
| H1 | C12 | C13 | H2 | 0.4° | 0.0° |
| H2 | C13 | C14 | H3 | 0.1° | 0.0° |
| H3 | C14 | C15 | H4 | 0.1° | 0.0° |
| H5 | C01 | H6 | H7 | 120.0° | 120.0° |
| H8 | C03 | H9 | H10 | 120.0° | 120.1° |
| H11 | C04 | C05 | H12 | 61.4° | 65.7° |
| H11 | C04 | C05 | H13 | 179.4° | 174.4° |
