28A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | O09 | sing | 1.43Å | 1.40Å | |
| O09 | C08 | sing | 1.36Å | 1.36Å | |
| C11 | C08 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C08 | C07 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C07 | C06 | doub | 1.40Å | 1.40Å | Aromatic |
| C13 | C06 | sing | 1.40Å | 1.39Å | Aromatic |
| C06 | C05 | sing | 1.47Å | 1.48Å | |
| C05 | C04 | sing | 1.51Å | 1.39Å | |
| C05 | N14 | doub | 1.31Å | 1.35Å | |
| C04 | C03 | sing | 1.51Å | 1.42Å | |
| N14 | C15 | sing | 1.34Å | 1.32Å | |
| C03 | C02 | doub | 1.34Å | 1.41Å | |
| C15 | C02 | sing | 1.47Å | 1.38Å | |
| C15 | O16 | doub | 1.22Å | 1.35Å | |
| C02 | O01 | sing | 1.36Å | 1.38Å | |
| O01 | H1 | sing | 0.97Å | 0.95Å | |
| C03 | H2 | sing | 1.08Å | 1.08Å | |
| C04 | H3 | sing | 1.09Å | 1.10Å | |
| C04 | H4 | sing | 1.09Å | 1.10Å | |
| C07 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | O09 | C08 | 118.3° | 117.0° |
| O09 | C10 | H6 | 109.5° | 109.5° |
| O09 | C10 | H7 | 109.5° | 109.5° |
| O09 | C10 | H8 | 109.5° | 109.4° |
| O09 | C08 | C11 | 120.7° | 120.0° |
| O09 | C08 | C07 | 117.7° | 119.9° |
| C08 | C11 | C12 | 120.2° | 120.3° |
| C11 | C08 | C07 | 121.6° | 120.1° |
| C08 | C11 | H9 | 119.9° | 119.9° |
| C11 | C12 | C13 | 118.6° | 120.2° |
| C12 | C11 | H9 | 119.9° | 119.8° |
| C11 | C12 | H10 | 120.7° | 119.9° |
| C08 | C07 | C06 | 118.5° | 119.8° |
| C08 | C07 | H5 | 120.7° | 120.1° |
| C12 | C13 | C06 | 120.8° | 119.9° |
| C13 | C12 | H10 | 120.7° | 119.9° |
| C12 | C13 | H11 | 119.6° | 120.1° |
| C07 | C06 | C13 | 120.2° | 119.7° |
| C07 | C06 | C05 | 118.9° | 120.2° |
| C06 | C07 | H5 | 120.8° | 120.1° |
| C13 | C06 | C05 | 120.9° | 120.1° |
| C06 | C13 | H11 | 119.6° | 120.0° |
| C06 | C05 | C04 | 122.5° | 120.2° |
| C06 | C05 | N14 | 116.0° | 120.3° |
| C04 | C05 | N14 | 121.4° | 119.5° |
| C05 | C04 | C03 | 119.0° | 117.6° |
| C05 | C04 | H3 | 107.0° | 107.8° |
| C05 | C04 | H4 | 107.0° | 107.8° |
| C05 | N14 | C15 | 121.0° | 122.6° |
| C04 | C03 | C02 | 116.8° | 117.6° |
| C04 | C03 | H2 | 121.6° | 121.2° |
| C03 | C04 | H3 | 107.0° | 107.8° |
| C03 | C04 | H4 | 107.1° | 107.8° |
| N14 | C15 | C02 | 121.2° | 122.6° |
| N14 | C15 | O16 | 118.4° | 118.7° |
| C03 | C02 | C15 | 120.6° | 120.1° |
| C03 | C02 | O01 | 121.5° | 120.0° |
| C02 | C03 | H2 | 121.6° | 121.2° |
| C02 | C15 | O16 | 120.3° | 118.7° |
| C15 | C02 | O01 | 117.8° | 119.9° |
| C02 | O01 | H1 | 109.5° | 114.0° |
| H3 | C04 | H4 | 109.5° | 107.6° |
| H6 | C10 | H7 | 109.5° | 109.5° |
| H6 | C10 | H8 | 109.5° | 109.5° |
| H7 | C10 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | O09 | C08 | C11 | 6.3° | 0.0° |
| C10 | O09 | C08 | C07 | 174.2° | 180.0° |
| O09 | C10 | H6 | H7 | 120.0° | 120.0° |
| O09 | C10 | H6 | H8 | 120.0° | 120.0° |
| O09 | C10 | H7 | H8 | 120.0° | 120.0° |
| O09 | C08 | C11 | C07 | 179.5° | 180.0° |
| O09 | C08 | C11 | C12 | 179.6° | 180.0° |
| O09 | C08 | C07 | C06 | 179.1° | 180.0° |
| O09 | C08 | C07 | H5 | 0.8° | 0.0° |
| C08 | O09 | C10 | H6 | 180.0° | 60.0° |
| C08 | O09 | C10 | H7 | 60.0° | 60.0° |
| C08 | O09 | C10 | H8 | 60.0° | 179.9° |
| O09 | C08 | C11 | H9 | 0.5° | 0.0° |
| C08 | C11 | C12 | H9 | 180.0° | 180.0° |
| C08 | C11 | C12 | C13 | 1.0° | 0.3° |
| C11 | C08 | C07 | C06 | 1.4° | 0.0° |
| C11 | C08 | C07 | H5 | 178.7° | 180.0° |
| C08 | C11 | C12 | H10 | 179.0° | 180.0° |
| C12 | C11 | C08 | C07 | 0.9° | 0.0° |
| C11 | C12 | C13 | H10 | 180.0° | 179.7° |
| C11 | C12 | C13 | C06 | 1.6° | 0.6° |
| C11 | C12 | C13 | H11 | 178.5° | 180.0° |
| C08 | C07 | C06 | H5 | 180.0° | 180.0° |
| C08 | C07 | C06 | C13 | 1.9° | 0.3° |
| C08 | C07 | C06 | C05 | 178.9° | 180.0° |
| C07 | C08 | C11 | H9 | 179.0° | 180.0° |
| C12 | C13 | C06 | C07 | 2.0° | 0.6° |
| C12 | C13 | C06 | H11 | 180.0° | 179.4° |
| C12 | C13 | C06 | C05 | 178.8° | 179.7° |
| C13 | C12 | C11 | H9 | 179.0° | 179.7° |
| C07 | C06 | C13 | C05 | 179.2° | 179.7° |
| C07 | C06 | C05 | C04 | 33.0° | 180.0° |
| C07 | C06 | C05 | N14 | 146.9° | 0.0° |
| C07 | C06 | C13 | H11 | 178.0° | 180.0° |
| C13 | C06 | C05 | C04 | 146.2° | 0.3° |
| C13 | C06 | C05 | N14 | 33.9° | 179.8° |
| C13 | C06 | C07 | H5 | 178.1° | 179.8° |
| C06 | C13 | C12 | H10 | 178.4° | 179.7° |
| C06 | C05 | C04 | N14 | 179.9° | 179.9° |
| C06 | C05 | C04 | C03 | 179.5° | 180.0° |
| C06 | C05 | N14 | C15 | 179.5° | 179.6° |
| C06 | C05 | C04 | H3 | 58.1° | 58.0° |
| C06 | C05 | C04 | H4 | 59.2° | 57.9° |
| C05 | C06 | C07 | H5 | 1.0° | 0.0° |
| C05 | C06 | C13 | H11 | 1.2° | 0.3° |
| C05 | C04 | C03 | H3 | 121.3° | 122.0° |
| C05 | C04 | C03 | H4 | 121.4° | 122.1° |
| C04 | C05 | N14 | C15 | 0.4° | 0.3° |
| C05 | C04 | C03 | C02 | 1.2° | 0.1° |
| C05 | C04 | C03 | H2 | 178.7° | 179.9° |
| C05 | C04 | H3 | H4 | 115.7° | 116.0° |
| N14 | C05 | C04 | C03 | 0.6° | 0.1° |
| C05 | N14 | C15 | C02 | 0.8° | 0.6° |
| C05 | N14 | C15 | O16 | 179.3° | 180.0° |
| N14 | C05 | C04 | H3 | 122.0° | 122.1° |
| N14 | C05 | C04 | H4 | 120.7° | 122.0° |
| C04 | C03 | C02 | H2 | 180.0° | 180.0° |
| C04 | C03 | C02 | C15 | 0.9° | 0.2° |
| C04 | C03 | C02 | O01 | 179.1° | 180.0° |
| C03 | C04 | H3 | H4 | 115.7° | 116.0° |
| N14 | C15 | C02 | C03 | 0.1° | 0.6° |
| N14 | C15 | C02 | O16 | 179.8° | 179.4° |
| N14 | C15 | C02 | O01 | 178.1° | 179.7° |
| C03 | C02 | C15 | O01 | 178.3° | 179.7° |
| C03 | C02 | C15 | O16 | 180.0° | 179.9° |
| C03 | C02 | O01 | H1 | 179.1° | 180.0° |
| C02 | C03 | C04 | H3 | 122.6° | 122.1° |
| C02 | C03 | C04 | H4 | 120.1° | 122.0° |
| C15 | C02 | O01 | H1 | 0.8° | 0.3° |
| C15 | C02 | C03 | H2 | 179.1° | 179.8° |
| O16 | C15 | C02 | O01 | 1.7° | 0.3° |
| O01 | C02 | C03 | H2 | 0.9° | 0.1° |
| H2 | C03 | C04 | H3 | 57.4° | 57.9° |
| H2 | C03 | C04 | H4 | 59.9° | 58.0° |
| H6 | C10 | H7 | H8 | 120.0° | 120.0° |
| H9 | C11 | C12 | H10 | 1.0° | 0.1° |
| H10 | C12 | C13 | H11 | 1.6° | 0.3° |
