AIE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C09 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C01 | C02 | sing | 1.51Å | 1.56Å | |
| C09 | C08 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C02 | O18 | doub | 1.21Å | 1.16Å | |
| C02 | C03 | sing | 1.47Å | 1.51Å | |
| C08 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C08 | N07 | sing | 1.40Å | 1.47Å | |
| C03 | C04 | doub | 1.40Å | 1.38Å | Aromatic |
| C03 | C17 | sing | 1.40Å | 1.39Å | Aromatic |
| C04 | C05 | sing | 1.39Å | 1.39Å | Aromatic |
| N07 | C06 | sing | 1.35Å | 1.47Å | |
| C17 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C05 | C06 | sing | 1.48Å | 1.53Å | |
| C05 | C15 | doub | 1.40Å | 1.40Å | Aromatic |
| C06 | O14 | doub | 1.22Å | 1.18Å | |
| C16 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.08Å | 1.08Å | |
| C15 | H3 | sing | 1.08Å | 1.08Å | |
| C16 | H4 | sing | 1.08Å | 1.08Å | |
| C17 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C01 | H8 | sing | 1.09Å | 1.10Å | |
| C01 | H9 | sing | 1.09Å | 1.10Å | |
| C01 | H10 | sing | 1.09Å | 1.10Å | |
| C04 | H11 | sing | 1.08Å | 1.08Å | |
| C09 | H12 | sing | 1.08Å | 1.08Å | |
| N07 | H13 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C10 | C09 | 120.3° | 120.1° |
| C10 | C11 | C12 | 119.6° | 120.1° |
| C11 | C10 | H1 | 119.9° | 119.9° |
| C10 | C11 | H2 | 120.2° | 119.9° |
| C10 | C09 | C08 | 120.3° | 119.9° |
| C09 | C10 | H1 | 119.8° | 120.0° |
| C10 | C09 | H12 | 119.9° | 120.0° |
| C11 | C12 | C13 | 120.3° | 120.1° |
| C12 | C11 | H2 | 120.2° | 120.0° |
| C11 | C12 | H7 | 119.9° | 119.9° |
| C01 | C02 | O18 | 121.6° | 120.0° |
| C01 | C02 | C03 | 124.3° | 120.0° |
| C02 | C01 | H8 | 109.5° | 109.5° |
| C02 | C01 | H9 | 109.5° | 109.5° |
| C02 | C01 | H10 | 109.5° | 109.4° |
| C09 | C08 | C13 | 119.2° | 119.9° |
| C09 | C08 | N07 | 120.7° | 120.1° |
| C08 | C09 | H12 | 119.9° | 120.1° |
| C12 | C13 | C08 | 120.4° | 119.9° |
| C12 | C13 | H6 | 119.8° | 120.0° |
| C13 | C12 | H7 | 119.9° | 120.0° |
| O18 | C02 | C03 | 113.8° | 120.0° |
| C02 | C03 | C04 | 120.0° | 120.1° |
| C02 | C03 | C17 | 119.2° | 120.1° |
| C13 | C08 | N07 | 120.1° | 120.0° |
| C08 | C13 | H6 | 119.7° | 120.1° |
| C08 | N07 | C06 | 126.5° | 120.0° |
| C08 | N07 | H13 | 116.8° | 120.0° |
| C04 | C03 | C17 | 120.7° | 119.8° |
| C03 | C04 | C05 | 121.8° | 119.7° |
| C03 | C04 | H11 | 119.1° | 120.1° |
| C03 | C17 | C16 | 117.7° | 120.1° |
| C03 | C17 | H5 | 121.2° | 119.9° |
| C04 | C05 | C06 | 121.6° | 120.1° |
| C04 | C05 | C15 | 118.4° | 119.9° |
| C05 | C04 | H11 | 119.1° | 120.2° |
| N07 | C06 | C05 | 125.5° | 120.0° |
| N07 | C06 | O14 | 118.0° | 120.1° |
| C06 | N07 | H13 | 116.7° | 120.0° |
| C17 | C16 | C15 | 121.8° | 120.4° |
| C17 | C16 | H4 | 119.1° | 119.8° |
| C16 | C17 | H5 | 121.2° | 120.0° |
| C06 | C05 | C15 | 120.0° | 120.0° |
| C05 | C06 | O14 | 116.5° | 119.9° |
| C05 | C15 | C16 | 119.6° | 120.2° |
| C05 | C15 | H3 | 120.2° | 119.9° |
| C16 | C15 | H3 | 120.2° | 119.9° |
| C15 | C16 | H4 | 119.1° | 119.8° |
| H8 | C01 | H9 | 109.4° | 109.5° |
| H8 | C01 | H10 | 109.4° | 109.5° |
| H9 | C01 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C10 | C09 | H1 | 180.0° | 179.6° |
| C10 | C11 | C12 | H2 | 180.0° | 180.0° |
| C11 | C10 | C09 | C08 | 0.2° | 0.0° |
| C10 | C11 | C12 | C13 | 0.4° | 0.1° |
| C10 | C11 | C12 | H7 | 179.6° | 180.0° |
| C11 | C10 | C09 | H12 | 179.8° | 180.0° |
| C09 | C10 | C11 | C12 | 0.5° | 0.0° |
| C10 | C09 | C08 | H12 | 180.0° | 180.0° |
| C10 | C09 | C08 | C13 | 0.1° | 0.1° |
| C10 | C09 | C08 | N07 | 179.8° | 179.9° |
| C09 | C10 | C11 | H2 | 179.5° | 179.9° |
| C11 | C12 | C13 | H7 | 180.0° | 179.9° |
| C11 | C12 | C13 | C08 | 0.2° | 0.1° |
| C12 | C11 | C10 | H1 | 179.5° | 179.7° |
| C11 | C12 | C13 | H6 | 179.9° | 180.0° |
| C01 | C02 | O18 | C03 | 174.0° | 180.0° |
| C01 | C02 | C03 | C04 | 19.7° | 180.0° |
| C01 | C02 | C03 | C17 | 156.2° | 0.1° |
| C02 | C01 | H8 | H9 | 120.0° | 120.0° |
| C02 | C01 | H8 | H10 | 120.0° | 119.9° |
| C02 | C01 | H9 | H10 | 120.0° | 120.0° |
| C09 | C08 | C13 | C12 | 0.1° | 0.1° |
| C09 | C08 | C13 | N07 | 179.8° | 179.9° |
| C09 | C08 | N07 | C06 | 79.1° | 33.4° |
| C08 | C09 | C10 | H1 | 179.8° | 179.7° |
| C09 | C08 | C13 | H6 | 179.9° | 180.0° |
| C09 | C08 | N07 | H13 | 100.9° | 146.6° |
| C12 | C13 | C08 | H6 | 180.0° | 179.9° |
| C12 | C13 | C08 | N07 | 179.9° | 180.0° |
| C13 | C12 | C11 | H2 | 179.6° | 180.0° |
| O18 | C02 | C03 | C04 | 166.5° | 0.0° |
| O18 | C02 | C03 | C17 | 17.6° | 180.0° |
| O18 | C02 | C01 | H8 | 0.0° | 89.9° |
| O18 | C02 | C01 | H9 | 120.0° | 150.0° |
| O18 | C02 | C01 | H10 | 120.0° | 30.0° |
| C02 | C03 | C04 | C17 | 175.8° | 180.0° |
| C02 | C03 | C04 | C05 | 178.1° | 179.7° |
| C02 | C03 | C17 | C16 | 177.8° | 180.0° |
| C02 | C03 | C17 | H5 | 2.2° | 0.0° |
| C03 | C02 | C01 | H8 | 173.4° | 90.0° |
| C03 | C02 | C01 | H9 | 66.7° | 30.0° |
| C03 | C02 | C01 | H10 | 53.4° | 150.0° |
| C02 | C03 | C04 | H11 | 1.9° | 0.0° |
| C13 | C08 | N07 | C06 | 100.7° | 146.8° |
| C08 | C13 | C12 | H7 | 179.9° | 179.9° |
| C13 | C08 | C09 | H12 | 179.9° | 179.9° |
| C13 | C08 | N07 | H13 | 79.3° | 33.3° |
| C08 | N07 | C06 | H13 | 180.0° | 180.0° |
| C08 | N07 | C06 | C05 | 0.6° | 174.7° |
| C08 | N07 | C06 | O14 | 179.9° | 5.3° |
| N07 | C08 | C13 | H6 | 0.1° | 0.1° |
| N07 | C08 | C09 | H12 | 0.2° | 0.1° |
| C03 | C04 | C05 | H11 | 180.0° | 179.7° |
| C04 | C03 | C17 | C16 | 2.0° | 0.0° |
| C03 | C04 | C05 | C06 | 178.0° | 180.0° |
| C03 | C04 | C05 | C15 | 1.1° | 0.5° |
| C04 | C03 | C17 | H5 | 178.0° | 180.0° |
| C17 | C03 | C04 | C05 | 2.3° | 0.3° |
| C03 | C17 | C16 | H5 | 180.0° | 180.0° |
| C03 | C17 | C16 | C15 | 0.6° | 0.0° |
| C03 | C17 | C16 | H4 | 179.4° | 180.0° |
| C17 | C03 | C04 | H11 | 177.7° | 180.0° |
| C04 | C05 | C06 | N07 | 6.2° | 180.0° |
| C04 | C05 | C06 | C15 | 179.1° | 179.5° |
| C04 | C05 | C06 | O14 | 173.2° | 0.1° |
| C04 | C05 | C15 | C16 | 0.3° | 0.5° |
| C04 | C05 | C15 | H3 | 179.7° | 179.7° |
| N07 | C06 | C05 | O14 | 179.3° | 180.0° |
| N07 | C06 | C05 | C15 | 174.7° | 0.5° |
| C17 | C16 | C15 | C05 | 0.5° | 0.2° |
| C17 | C16 | C15 | H4 | 180.0° | 179.9° |
| C17 | C16 | C15 | H3 | 179.5° | 180.0° |
| C06 | C05 | C15 | C16 | 179.5° | 180.0° |
| C06 | C05 | C15 | H3 | 0.6° | 0.2° |
| C06 | C05 | C04 | H11 | 2.0° | 0.3° |
| C05 | C06 | N07 | H13 | 179.4° | 5.3° |
| C15 | C05 | C06 | O14 | 6.0° | 179.4° |
| C05 | C15 | C16 | H3 | 180.0° | 179.8° |
| C05 | C15 | C16 | H4 | 179.5° | 179.7° |
| C15 | C05 | C04 | H11 | 178.9° | 179.8° |
| O14 | C06 | N07 | H13 | 0.1° | 174.8° |
| C15 | C16 | C17 | H5 | 179.4° | 180.0° |
| H1 | C10 | C11 | H2 | 0.4° | 0.3° |
| H1 | C10 | C09 | H12 | 0.2° | 0.3° |
| H2 | C11 | C12 | H7 | 0.4° | 0.1° |
| H3 | C15 | C16 | H4 | 0.5° | 0.1° |
| H4 | C16 | C17 | H5 | 0.6° | 0.1° |
| H6 | C13 | C12 | H7 | 0.1° | 0.0° |
| H8 | C01 | H9 | H10 | 120.0° | 120.0° |
