IRJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | C02 | doub | 1.21Å | 1.26Å | |
| C02 | O03 | sing | 1.35Å | 1.26Å | |
| C02 | C04 | sing | 1.48Å | 1.52Å | |
| C16 | C04 | doub | 1.40Å | 1.38Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C04 | C05 | sing | 1.40Å | 1.38Å | Aromatic |
| C15 | C07 | doub | 1.38Å | 1.38Å | Aromatic |
| C05 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
| C07 | C06 | sing | 1.38Å | 1.38Å | Aromatic |
| C07 | C08 | sing | 1.51Å | 1.52Å | |
| C08 | C09 | sing | 1.51Å | 1.52Å | |
| C09 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C09 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C15 | H3 | sing | 1.08Å | 1.08Å | |
| C16 | H4 | sing | 1.08Å | 1.08Å | |
| C05 | H5 | sing | 1.08Å | 1.08Å | |
| C06 | H6 | sing | 1.08Å | 1.08Å | |
| C08 | H7 | sing | 1.09Å | 1.10Å | |
| C08 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| O03 | H12 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | O03 | 120.6° | 120.0° |
| O01 | C02 | C04 | 119.5° | 120.0° |
| O03 | C02 | C04 | 119.9° | 120.0° |
| C02 | O03 | H12 | 109.5° | 117.0° |
| C02 | C04 | C16 | 119.3° | 120.1° |
| C02 | C04 | C05 | 120.0° | 120.2° |
| C04 | C16 | C15 | 119.7° | 119.8° |
| C16 | C04 | C05 | 120.7° | 119.7° |
| C04 | C16 | H4 | 120.2° | 120.1° |
| C16 | C15 | C07 | 119.8° | 120.1° |
| C16 | C15 | H3 | 120.1° | 119.9° |
| C15 | C16 | H4 | 120.1° | 120.1° |
| C04 | C05 | C06 | 119.6° | 119.8° |
| C04 | C05 | H5 | 120.2° | 120.1° |
| C15 | C07 | C06 | 120.6° | 120.3° |
| C15 | C07 | C08 | 119.2° | 119.8° |
| C07 | C15 | H3 | 120.1° | 119.9° |
| C05 | C06 | C07 | 119.6° | 120.2° |
| C06 | C05 | H5 | 120.2° | 120.1° |
| C05 | C06 | H6 | 120.2° | 119.9° |
| C06 | C07 | C08 | 120.2° | 119.9° |
| C07 | C06 | H6 | 120.2° | 120.0° |
| C07 | C08 | C09 | 111.1° | 109.5° |
| C07 | C08 | H7 | 109.1° | 109.5° |
| C07 | C08 | H8 | 109.0° | 109.5° |
| C08 | C09 | C14 | 119.2° | 120.0° |
| C08 | C09 | C10 | 120.5° | 120.0° |
| C09 | C08 | H7 | 109.1° | 109.5° |
| C09 | C08 | H8 | 109.1° | 109.5° |
| C14 | C09 | C10 | 120.4° | 120.0° |
| C09 | C14 | C13 | 119.5° | 120.0° |
| C09 | C14 | H11 | 120.3° | 120.0° |
| C09 | C10 | C11 | 120.0° | 120.0° |
| C09 | C10 | H1 | 120.0° | 120.0° |
| C14 | C13 | C12 | 120.1° | 120.0° |
| C14 | C13 | H2 | 119.9° | 120.0° |
| C13 | C14 | H11 | 120.3° | 120.0° |
| C10 | C11 | C12 | 119.6° | 120.0° |
| C11 | C10 | H1 | 120.0° | 120.0° |
| C10 | C11 | H9 | 120.2° | 120.0° |
| C13 | C12 | C11 | 120.4° | 120.0° |
| C12 | C13 | H2 | 119.9° | 120.0° |
| C13 | C12 | H10 | 119.8° | 120.0° |
| C12 | C11 | H9 | 120.2° | 120.0° |
| C11 | C12 | H10 | 119.8° | 120.0° |
| H7 | C08 | H8 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | O03 | C04 | 179.6° | 179.9° |
| O01 | C02 | C04 | C16 | 10.3° | 0.0° |
| O01 | C02 | C04 | C05 | 169.6° | 180.0° |
| O01 | C02 | O03 | H12 | 0.0° | 0.0° |
| O03 | C02 | C04 | C16 | 170.0° | 180.0° |
| O03 | C02 | C04 | C05 | 10.0° | 0.0° |
| C02 | C04 | C16 | C05 | 179.9° | 180.0° |
| C02 | C04 | C16 | C15 | 179.7° | 179.9° |
| C02 | C04 | C05 | C06 | 179.8° | 179.9° |
| C02 | C04 | C16 | H4 | 0.3° | 0.1° |
| C02 | C04 | C05 | H5 | 0.2° | 0.0° |
| C04 | C02 | O03 | H12 | 179.6° | 179.9° |
| C04 | C16 | C15 | H4 | 180.0° | 180.0° |
| C04 | C16 | C15 | C07 | 0.1° | 0.1° |
| C16 | C04 | C05 | C06 | 0.2° | 0.0° |
| C04 | C16 | C15 | H3 | 179.9° | 179.7° |
| C16 | C04 | C05 | H5 | 179.8° | 180.0° |
| C15 | C16 | C04 | C05 | 0.3° | 0.0° |
| C16 | C15 | C07 | H3 | 180.0° | 179.8° |
| C16 | C15 | C07 | C06 | 0.1° | 0.1° |
| C16 | C15 | C07 | C08 | 179.6° | 179.7° |
| C04 | C05 | C06 | H5 | 180.0° | 180.0° |
| C04 | C05 | C06 | C07 | 0.1° | 0.1° |
| C05 | C04 | C16 | H4 | 179.7° | 179.9° |
| C04 | C05 | C06 | H6 | 180.0° | 180.0° |
| C15 | C07 | C06 | C05 | 0.2° | 0.1° |
| C15 | C07 | C06 | C08 | 179.5° | 179.7° |
| C15 | C07 | C08 | C09 | 87.4° | 90.0° |
| C07 | C15 | C16 | H4 | 179.9° | 179.9° |
| C15 | C07 | C06 | H6 | 179.8° | 180.0° |
| C15 | C07 | C08 | H7 | 32.9° | 150.0° |
| C15 | C07 | C08 | H8 | 152.4° | 30.0° |
| C05 | C06 | C07 | H6 | 180.0° | 180.0° |
| C05 | C06 | C07 | C08 | 179.7° | 179.8° |
| C06 | C07 | C08 | C09 | 93.2° | 90.3° |
| C06 | C07 | C15 | H3 | 179.9° | 179.7° |
| C07 | C06 | C05 | H5 | 179.9° | 180.0° |
| C06 | C07 | C08 | H7 | 146.5° | 29.7° |
| C06 | C07 | C08 | H8 | 27.1° | 149.7° |
| C07 | C08 | C09 | H7 | 120.3° | 120.0° |
| C07 | C08 | C09 | H8 | 120.2° | 120.0° |
| C07 | C08 | C09 | C14 | 140.1° | 90.0° |
| C07 | C08 | C09 | C10 | 40.1° | 90.1° |
| C08 | C07 | C15 | H3 | 0.4° | 0.0° |
| C08 | C07 | C06 | H6 | 0.4° | 0.3° |
| C07 | C08 | H7 | H8 | 119.2° | 120.0° |
| C08 | C09 | C14 | C10 | 179.8° | 180.0° |
| C08 | C09 | C14 | C13 | 179.9° | 179.4° |
| C08 | C09 | C10 | C11 | 179.9° | 180.0° |
| C08 | C09 | C10 | H1 | 0.1° | 0.2° |
| C09 | C08 | H7 | H8 | 119.3° | 120.0° |
| C08 | C09 | C14 | H11 | 0.1° | 0.0° |
| C09 | C14 | C13 | H11 | 180.0° | 179.4° |
| C14 | C09 | C10 | C11 | 0.1° | 0.1° |
| C09 | C14 | C13 | C12 | 0.1° | 1.0° |
| C14 | C09 | C10 | H1 | 179.9° | 179.7° |
| C09 | C14 | C13 | H2 | 179.9° | 179.7° |
| C14 | C09 | C08 | H7 | 19.9° | 30.0° |
| C14 | C09 | C08 | H8 | 99.6° | 150.0° |
| C10 | C09 | C14 | C13 | 0.1° | 0.7° |
| C09 | C10 | C11 | H1 | 180.0° | 179.8° |
| C09 | C10 | C11 | C12 | 0.1° | 0.2° |
| C10 | C09 | C08 | H7 | 160.3° | 149.9° |
| C10 | C09 | C08 | H8 | 80.2° | 29.9° |
| C09 | C10 | C11 | H9 | 179.9° | 179.8° |
| C10 | C09 | C14 | H11 | 179.9° | 180.0° |
| C14 | C13 | C12 | H2 | 180.0° | 179.3° |
| C14 | C13 | C12 | C11 | 0.3° | 0.7° |
| C14 | C13 | C12 | H10 | 179.7° | 180.0° |
| C10 | C11 | C12 | C13 | 0.3° | 0.1° |
| C10 | C11 | C12 | H9 | 180.0° | 180.0° |
| C10 | C11 | C12 | H10 | 179.7° | 179.4° |
| C13 | C12 | C11 | H10 | 180.0° | 179.3° |
| C13 | C12 | C11 | H9 | 179.7° | 179.9° |
| C12 | C13 | C14 | H11 | 179.9° | 179.7° |
| C12 | C11 | C10 | H1 | 179.9° | 180.0° |
| C11 | C12 | C13 | H2 | 179.7° | 180.0° |
| H1 | C10 | C11 | H9 | 0.1° | 0.0° |
| H2 | C13 | C12 | H10 | 0.3° | 0.7° |
| H2 | C13 | C14 | H11 | 0.1° | 0.4° |
| H3 | C15 | C16 | H4 | 0.1° | 0.3° |
| H5 | C05 | C06 | H6 | 0.0° | 0.0° |
| H9 | C11 | C12 | H10 | 0.3° | 0.6° |
