IB1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C27 | O16 | sing | 1.43Å | 1.42Å | |
| O16 | C12 | sing | 1.36Å | 1.37Å | |
| C12 | C11 | doub | 1.39Å | 1.41Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | F26 | sing | 1.35Å | 1.34Å | |
| C10 | C09 | doub | 1.40Å | 1.38Å | Aromatic |
| N25 | C24 | trip | 1.14Å | 1.17Å | |
| C24 | C21 | sing | 1.43Å | 1.44Å | |
| C14 | C09 | sing | 1.40Å | 1.38Å | Aromatic |
| C14 | F15 | sing | 1.35Å | 1.33Å | |
| C09 | C07 | sing | 1.47Å | 1.47Å | |
| C22 | C21 | doub | 1.40Å | 1.39Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.41Å | Aromatic |
| C21 | C20 | sing | 1.40Å | 1.40Å | Aromatic |
| O08 | C07 | doub | 1.22Å | 1.23Å | |
| C07 | C02 | sing | 1.48Å | 1.49Å | |
| C23 | C18 | doub | 1.39Å | 1.40Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| N03 | C02 | doub | 1.33Å | 1.36Å | Aromatic |
| N03 | C04 | sing | 1.32Å | 1.35Å | Aromatic |
| C02 | C01 | sing | 1.40Å | 1.38Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.40Å | Aromatic |
| C18 | N17 | sing | 1.39Å | 1.40Å | |
| N17 | C04 | sing | 1.39Å | 1.39Å | |
| C04 | N05 | doub | 1.33Å | 1.36Å | Aromatic |
| C01 | C06 | doub | 1.39Å | 1.39Å | Aromatic |
| N05 | C06 | sing | 1.32Å | 1.36Å | Aromatic |
| C01 | H1 | sing | 1.08Å | 1.08Å | |
| C06 | H2 | sing | 1.08Å | 1.08Å | |
| C11 | H3 | sing | 1.08Å | 1.08Å | |
| C13 | H4 | sing | 1.08Å | 1.08Å | |
| N17 | H5 | sing | 0.97Å | 1.00Å | |
| C19 | H6 | sing | 1.08Å | 1.08Å | |
| C20 | H7 | sing | 1.08Å | 1.08Å | |
| C22 | H8 | sing | 1.08Å | 1.08Å | |
| C23 | H9 | sing | 1.08Å | 1.08Å | |
| C27 | H10 | sing | 1.09Å | 1.10Å | |
| C27 | H11 | sing | 1.09Å | 1.10Å | |
| C27 | H12 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C27 | O16 | C12 | 119.8° | 117.0° |
| O16 | C27 | H10 | 109.5° | 109.4° |
| O16 | C27 | H11 | 109.5° | 109.5° |
| O16 | C27 | H12 | 109.5° | 109.5° |
| O16 | C12 | C11 | 119.2° | 119.9° |
| O16 | C12 | C13 | 121.5° | 119.8° |
| C11 | C12 | C13 | 119.3° | 120.3° |
| C12 | C11 | C10 | 119.4° | 120.1° |
| C12 | C11 | H3 | 120.3° | 119.9° |
| C12 | C13 | C14 | 119.6° | 120.2° |
| C12 | C13 | H4 | 120.2° | 119.9° |
| C11 | C10 | F26 | 121.7° | 120.1° |
| C11 | C10 | C09 | 121.2° | 119.9° |
| C10 | C11 | H3 | 120.3° | 119.9° |
| C13 | C14 | C09 | 122.1° | 119.8° |
| C13 | C14 | F15 | 118.9° | 120.1° |
| C14 | C13 | H4 | 120.2° | 119.9° |
| F26 | C10 | C09 | 117.1° | 120.1° |
| C10 | C09 | C14 | 118.5° | 119.7° |
| C10 | C09 | C07 | 120.7° | 120.2° |
| N25 | C24 | C21 | 179.1° | 179.9° |
| C24 | C21 | C22 | 120.5° | 120.0° |
| C24 | C21 | C20 | 120.6° | 120.1° |
| C09 | C14 | F15 | 119.0° | 120.1° |
| C14 | C09 | C07 | 120.8° | 120.1° |
| C09 | C07 | O08 | 118.4° | 120.0° |
| C09 | C07 | C02 | 118.9° | 120.0° |
| C21 | C22 | C23 | 120.7° | 119.9° |
| C22 | C21 | C20 | 118.8° | 119.9° |
| C21 | C22 | H8 | 119.7° | 120.1° |
| C22 | C23 | C18 | 121.4° | 120.1° |
| C23 | C22 | H8 | 119.6° | 120.0° |
| C22 | C23 | H9 | 119.3° | 119.9° |
| C21 | C20 | C19 | 119.8° | 119.9° |
| C21 | C20 | H7 | 120.1° | 120.1° |
| O08 | C07 | C02 | 122.6° | 120.0° |
| C07 | C02 | N03 | 115.4° | 120.5° |
| C07 | C02 | C01 | 122.0° | 120.5° |
| C23 | C18 | C19 | 117.3° | 120.1° |
| C23 | C18 | N17 | 124.3° | 119.9° |
| C18 | C23 | H9 | 119.3° | 119.9° |
| C20 | C19 | C18 | 122.0° | 120.1° |
| C20 | C19 | H6 | 119.0° | 120.0° |
| C19 | C20 | H7 | 120.1° | 120.0° |
| C02 | N03 | C04 | 118.7° | 120.6° |
| N03 | C02 | C01 | 122.5° | 119.0° |
| N03 | C04 | N17 | 119.7° | 119.1° |
| N03 | C04 | N05 | 123.0° | 121.8° |
| C02 | C01 | C06 | 115.0° | 118.4° |
| C02 | C01 | H1 | 122.5° | 120.8° |
| C19 | C18 | N17 | 118.4° | 120.0° |
| C18 | C19 | H6 | 119.0° | 119.9° |
| C18 | N17 | C04 | 132.7° | 120.0° |
| C18 | N17 | H5 | 113.7° | 120.0° |
| N17 | C04 | N05 | 117.3° | 119.1° |
| C04 | N17 | H5 | 113.7° | 120.0° |
| C04 | N05 | C06 | 116.2° | 121.0° |
| C01 | C06 | N05 | 124.5° | 119.2° |
| C06 | C01 | H1 | 122.5° | 120.8° |
| C01 | C06 | H2 | 117.8° | 120.4° |
| N05 | C06 | H2 | 117.7° | 120.4° |
| H10 | C27 | H11 | 109.5° | 109.5° |
| H10 | C27 | H12 | 109.5° | 109.5° |
| H11 | C27 | H12 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C27 | O16 | C12 | C11 | 17.2° | 180.0° |
| C27 | O16 | C12 | C13 | 164.0° | 0.0° |
| O16 | C27 | H10 | H11 | 120.0° | 120.0° |
| O16 | C27 | H10 | H12 | 120.0° | 120.0° |
| O16 | C27 | H11 | H12 | 120.0° | 120.0° |
| O16 | C12 | C11 | C13 | 178.8° | 180.0° |
| O16 | C12 | C11 | C10 | 179.9° | 180.0° |
| O16 | C12 | C13 | C14 | 179.5° | 179.7° |
| O16 | C12 | C11 | H3 | 0.2° | 0.0° |
| O16 | C12 | C13 | H4 | 0.5° | 0.1° |
| C12 | O16 | C27 | H10 | 180.0° | 60.0° |
| C12 | O16 | C27 | H11 | 60.0° | 60.0° |
| C12 | O16 | C27 | H12 | 60.0° | 180.0° |
| C12 | C11 | C10 | H3 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 1.7° | 0.3° |
| C12 | C11 | C10 | F26 | 179.6° | 180.0° |
| C12 | C11 | C10 | C09 | 0.4° | 0.0° |
| C11 | C12 | C13 | H4 | 178.3° | 179.9° |
| C13 | C12 | C11 | C10 | 1.0° | 0.0° |
| C12 | C13 | C14 | H4 | 180.0° | 179.8° |
| C12 | C13 | C14 | C09 | 0.9° | 0.6° |
| C12 | C13 | C14 | F15 | 179.3° | 180.0° |
| C13 | C12 | C11 | H3 | 179.0° | 180.0° |
| C11 | C10 | F26 | C09 | 180.0° | 180.0° |
| C11 | C10 | C09 | C14 | 1.2° | 0.3° |
| C11 | C10 | C09 | C07 | 179.3° | 180.0° |
| C13 | C14 | C09 | C10 | 0.5° | 0.6° |
| C13 | C14 | C09 | F15 | 179.8° | 179.4° |
| C13 | C14 | C09 | C07 | 178.6° | 179.7° |
| F26 | C10 | C09 | C14 | 178.8° | 179.8° |
| F26 | C10 | C09 | C07 | 0.7° | 0.0° |
| F26 | C10 | C11 | H3 | 0.5° | 0.0° |
| C10 | C09 | C14 | C07 | 178.1° | 179.7° |
| C10 | C09 | C14 | F15 | 179.3° | 180.0° |
| C10 | C09 | C07 | O08 | 63.4° | 93.7° |
| C10 | C09 | C07 | C02 | 114.7° | 86.3° |
| C09 | C10 | C11 | H3 | 179.5° | 180.0° |
| N25 | C24 | C21 | C22 | 174.3° | 113.3° |
| N25 | C24 | C21 | C20 | 5.8° | 66.7° |
| C24 | C21 | C22 | C20 | 180.0° | 180.0° |
| C24 | C21 | C22 | C23 | 179.7° | 179.8° |
| C24 | C21 | C20 | C19 | 179.8° | 180.0° |
| C24 | C21 | C20 | H7 | 0.2° | 0.0° |
| C24 | C21 | C22 | H8 | 0.3° | 0.0° |
| C14 | C09 | C07 | O08 | 118.6° | 86.1° |
| C14 | C09 | C07 | C02 | 63.4° | 93.9° |
| C09 | C14 | C13 | H4 | 179.1° | 179.6° |
| F15 | C14 | C09 | C07 | 1.2° | 0.2° |
| F15 | C14 | C13 | H4 | 0.8° | 0.2° |
| C09 | C07 | O08 | C02 | 178.0° | 180.0° |
| C09 | C07 | C02 | N03 | 5.6° | 4.9° |
| C09 | C07 | C02 | C01 | 173.2° | 175.2° |
| C21 | C22 | C23 | H8 | 180.0° | 179.7° |
| C21 | C22 | C23 | C18 | 0.4° | 0.6° |
| C22 | C21 | C20 | C19 | 0.2° | 0.0° |
| C22 | C21 | C20 | H7 | 179.8° | 180.0° |
| C21 | C22 | C23 | H9 | 179.6° | 180.0° |
| C23 | C22 | C21 | C20 | 0.3° | 0.3° |
| C22 | C23 | C18 | H9 | 180.0° | 179.4° |
| C22 | C23 | C18 | C19 | 0.5° | 0.6° |
| C22 | C23 | C18 | N17 | 179.3° | 179.7° |
| C21 | C20 | C19 | H7 | 180.0° | 180.0° |
| C21 | C20 | C19 | C18 | 0.3° | 0.0° |
| C21 | C20 | C19 | H6 | 179.7° | 180.0° |
| C20 | C21 | C22 | H8 | 179.7° | 180.0° |
| O08 | C07 | C02 | N03 | 176.4° | 175.2° |
| O08 | C07 | C02 | C01 | 4.8° | 4.8° |
| C07 | C02 | N03 | C01 | 178.8° | 180.0° |
| C07 | C02 | N03 | C04 | 179.0° | 180.0° |
| C07 | C02 | C01 | C06 | 178.6° | 180.0° |
| C07 | C02 | C01 | H1 | 1.4° | 0.3° |
| C23 | C18 | C19 | C20 | 0.4° | 0.3° |
| C23 | C18 | C19 | N17 | 178.9° | 179.7° |
| C23 | C18 | N17 | C04 | 13.3° | 145.8° |
| C23 | C18 | N17 | H5 | 166.7° | 34.2° |
| C23 | C18 | C19 | H6 | 179.6° | 179.7° |
| C18 | C23 | C22 | H8 | 179.6° | 179.7° |
| C20 | C19 | C18 | H6 | 180.0° | 179.9° |
| C20 | C19 | C18 | N17 | 179.3° | 180.0° |
| C02 | N03 | C04 | N17 | 179.5° | 180.0° |
| C02 | N03 | C04 | N05 | 0.3° | 0.0° |
| N03 | C02 | C01 | C06 | 0.1° | 0.1° |
| N03 | C02 | C01 | H1 | 179.9° | 179.7° |
| C04 | N03 | C02 | C01 | 0.2° | 0.0° |
| N03 | C04 | N17 | C18 | 11.5° | 174.6° |
| N03 | C04 | N17 | N05 | 179.2° | 180.0° |
| N03 | C04 | N05 | C06 | 0.0° | 0.0° |
| N03 | C04 | N17 | H5 | 168.5° | 5.5° |
| C02 | C01 | C06 | H1 | 180.0° | 179.7° |
| C02 | C01 | C06 | N05 | 0.4° | 0.1° |
| C02 | C01 | C06 | H2 | 179.6° | 179.8° |
| C19 | C18 | N17 | C04 | 167.9° | 33.8° |
| C19 | C18 | N17 | H5 | 12.1° | 146.2° |
| C18 | C19 | C20 | H7 | 179.7° | 179.9° |
| C19 | C18 | C23 | H9 | 179.5° | 180.0° |
| C18 | N17 | C04 | H5 | 180.0° | 180.0° |
| C18 | N17 | C04 | N05 | 169.3° | 5.5° |
| N17 | C18 | C19 | H6 | 0.7° | 0.1° |
| N17 | C18 | C23 | H9 | 0.7° | 0.3° |
| N17 | C04 | N05 | C06 | 179.2° | 180.0° |
| C04 | N05 | C06 | C01 | 0.4° | 0.1° |
| C04 | N05 | C06 | H2 | 179.6° | 179.8° |
| N05 | C04 | N17 | H5 | 10.8° | 174.5° |
| C01 | C06 | N05 | H2 | 180.0° | 179.8° |
| N05 | C06 | C01 | H1 | 179.6° | 179.7° |
| H1 | C01 | C06 | H2 | 0.4° | 0.1° |
| H6 | C19 | C20 | H7 | 0.3° | 0.0° |
| H8 | C22 | C23 | H9 | 0.4° | 0.3° |
| H10 | C27 | H11 | H12 | 120.0° | 120.0° |
