U0R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR06 | C05 | sing | 1.89Å | 1.98Å | |
| C04 | C05 | doub | 1.38Å | 1.45Å | Aromatic |
| C04 | C03 | sing | 1.38Å | 1.38Å | Aromatic |
| C05 | C07 | sing | 1.38Å | 1.44Å | Aromatic |
| C03 | C02 | doub | 1.38Å | 1.45Å | Aromatic |
| C07 | C08 | doub | 1.38Å | 1.40Å | Aromatic |
| C02 | C08 | sing | 1.38Å | 1.42Å | Aromatic |
| C02 | CL01 | sing | 1.74Å | 1.74Å | |
| C08 | C09 | sing | 1.51Å | 1.62Å | |
| C09 | O10 | sing | 1.43Å | 1.39Å | |
| O10 | C11 | sing | 1.36Å | 1.35Å | |
| C11 | C12 | doub | 1.39Å | 1.41Å | Aromatic |
| C11 | C17 | sing | 1.40Å | 1.41Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.45Å | Aromatic |
| C18 | C17 | sing | 1.47Å | 1.57Å | |
| C18 | O19 | doub | 1.21Å | 1.24Å | |
| C17 | N16 | doub | 1.33Å | 1.36Å | Aromatic |
| C13 | BR14 | sing | 1.89Å | 1.90Å | |
| C13 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| N16 | C15 | sing | 1.31Å | 1.35Å | Aromatic |
| C15 | H1 | sing | 1.08Å | 1.08Å | |
| C03 | H2 | sing | 1.08Å | 1.08Å | |
| C04 | H3 | sing | 1.08Å | 1.08Å | |
| C07 | H4 | sing | 1.08Å | 1.08Å | |
| C09 | H5 | sing | 1.09Å | 1.10Å | |
| C09 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C18 | H8 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR06 | C05 | C04 | 120.0° | 120.0° |
| BR06 | C05 | C07 | 120.1° | 120.0° |
| C05 | C04 | C03 | 120.0° | 120.1° |
| C04 | C05 | C07 | 119.8° | 120.0° |
| C05 | C04 | H3 | 120.0° | 120.0° |
| C04 | C03 | C02 | 119.9° | 119.9° |
| C04 | C03 | H2 | 120.0° | 120.0° |
| C03 | C04 | H3 | 120.0° | 120.0° |
| C05 | C07 | C08 | 119.9° | 120.0° |
| C05 | C07 | H4 | 120.1° | 120.0° |
| C03 | C02 | C08 | 120.3° | 120.0° |
| C03 | C02 | CL01 | 120.0° | 120.0° |
| C02 | C03 | H2 | 120.1° | 120.0° |
| C07 | C08 | C02 | 120.1° | 120.0° |
| C07 | C08 | C09 | 120.2° | 120.0° |
| C08 | C07 | H4 | 120.1° | 120.0° |
| C08 | C02 | CL01 | 119.6° | 120.0° |
| C02 | C08 | C09 | 119.7° | 120.0° |
| C08 | C09 | O10 | 108.4° | 109.5° |
| C08 | C09 | H5 | 109.7° | 109.5° |
| C08 | C09 | H6 | 109.8° | 109.5° |
| C09 | O10 | C11 | 114.0° | 117.0° |
| O10 | C09 | H5 | 109.8° | 109.4° |
| O10 | C09 | H6 | 109.7° | 109.5° |
| O10 | C11 | C12 | 119.8° | 120.6° |
| O10 | C11 | C17 | 120.0° | 120.6° |
| C12 | C11 | C17 | 120.1° | 118.9° |
| C11 | C12 | C13 | 117.5° | 118.5° |
| C11 | C12 | H7 | 121.2° | 120.8° |
| C11 | C17 | C18 | 119.9° | 119.8° |
| C11 | C17 | N16 | 120.1° | 120.4° |
| C12 | C13 | BR14 | 120.4° | 120.3° |
| C12 | C13 | C15 | 119.6° | 119.5° |
| C13 | C12 | H7 | 121.3° | 120.8° |
| C17 | C18 | O19 | 119.9° | 120.0° |
| C18 | C17 | N16 | 120.1° | 119.8° |
| C17 | C18 | H8 | 120.1° | 120.0° |
| O19 | C18 | H8 | 120.1° | 120.0° |
| C17 | N16 | C15 | 122.2° | 121.7° |
| BR14 | C13 | C15 | 120.1° | 120.2° |
| C13 | C15 | N16 | 120.5° | 121.1° |
| C13 | C15 | H1 | 119.7° | 119.5° |
| N16 | C15 | H1 | 119.7° | 119.4° |
| H5 | C09 | H6 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR06 | C05 | C04 | C07 | 179.9° | 180.0° |
| BR06 | C05 | C04 | C03 | 180.0° | 179.9° |
| BR06 | C05 | C07 | C08 | 180.0° | 179.9° |
| BR06 | C05 | C04 | H3 | 0.0° | 0.0° |
| BR06 | C05 | C07 | H4 | 0.0° | 0.0° |
| C05 | C04 | C03 | H3 | 180.0° | 180.0° |
| C05 | C04 | C03 | C02 | 0.0° | 0.0° |
| C04 | C05 | C07 | C08 | 0.1° | 0.0° |
| C05 | C04 | C03 | H2 | 179.9° | 179.9° |
| C04 | C05 | C07 | H4 | 180.0° | 180.0° |
| C03 | C04 | C05 | C07 | 0.1° | 0.0° |
| C04 | C03 | C02 | H2 | 180.0° | 179.9° |
| C04 | C03 | C02 | C08 | 0.0° | 0.0° |
| C04 | C03 | C02 | CL01 | 179.9° | 179.7° |
| C05 | C07 | C08 | H4 | 180.0° | 180.0° |
| C05 | C07 | C08 | C02 | 0.0° | 0.0° |
| C05 | C07 | C08 | C09 | 179.9° | 179.8° |
| C07 | C05 | C04 | H3 | 179.9° | 180.0° |
| C03 | C02 | C08 | C07 | 0.0° | 0.0° |
| C03 | C02 | C08 | CL01 | 179.9° | 179.6° |
| C03 | C02 | C08 | C09 | 180.0° | 179.7° |
| C02 | C03 | C04 | H3 | 180.0° | 180.0° |
| C07 | C08 | C02 | C09 | 180.0° | 179.8° |
| C07 | C08 | C02 | CL01 | 179.9° | 179.7° |
| C07 | C08 | C09 | O10 | 20.2° | 0.3° |
| C07 | C08 | C09 | H5 | 99.6° | 119.7° |
| C07 | C08 | C09 | H6 | 140.1° | 120.3° |
| C02 | C08 | C09 | O10 | 159.7° | 180.0° |
| C08 | C02 | C03 | H2 | 180.0° | 180.0° |
| C02 | C08 | C07 | H4 | 180.0° | 180.0° |
| C02 | C08 | C09 | H5 | 80.4° | 60.0° |
| C02 | C08 | C09 | H6 | 39.9° | 59.9° |
| CL01 | C02 | C08 | C09 | 0.1° | 0.1° |
| CL01 | C02 | C03 | H2 | 0.1° | 0.4° |
| C08 | C09 | O10 | H5 | 119.8° | 120.0° |
| C08 | C09 | O10 | H6 | 119.9° | 120.1° |
| C08 | C09 | O10 | C11 | 169.6° | 180.0° |
| C09 | C08 | C07 | H4 | 0.0° | 0.3° |
| C08 | C09 | H5 | H6 | 120.5° | 120.0° |
| C09 | O10 | C11 | C12 | 66.3° | 0.0° |
| C09 | O10 | C11 | C17 | 113.6° | 180.0° |
| O10 | C09 | H5 | H6 | 120.5° | 119.9° |
| O10 | C11 | C12 | C17 | 180.0° | 180.0° |
| O10 | C11 | C12 | C13 | 180.0° | 180.0° |
| O10 | C11 | C17 | C18 | 0.1° | 0.0° |
| O10 | C11 | C17 | N16 | 180.0° | 179.7° |
| C11 | O10 | C09 | H5 | 70.5° | 60.0° |
| C11 | O10 | C09 | H6 | 49.8° | 59.9° |
| O10 | C11 | C12 | H7 | 0.0° | 0.0° |
| C11 | C12 | C13 | H7 | 180.0° | 180.0° |
| C12 | C11 | C17 | C18 | 180.0° | 180.0° |
| C12 | C11 | C17 | N16 | 0.0° | 0.3° |
| C11 | C12 | C13 | BR14 | 180.0° | 180.0° |
| C11 | C12 | C13 | C15 | 0.0° | 0.3° |
| C17 | C11 | C12 | C13 | 0.0° | 0.0° |
| C11 | C17 | C18 | N16 | 180.0° | 179.7° |
| C11 | C17 | C18 | O19 | 171.7° | 179.8° |
| C11 | C17 | N16 | C15 | 0.0° | 0.3° |
| C17 | C11 | C12 | H7 | 180.0° | 180.0° |
| C11 | C17 | C18 | H8 | 8.3° | 0.3° |
| C12 | C13 | BR14 | C15 | 179.9° | 179.7° |
| C12 | C13 | C15 | N16 | 0.0° | 0.3° |
| C12 | C13 | C15 | H1 | 180.0° | 179.7° |
| C17 | C18 | O19 | H8 | 180.0° | 179.9° |
| C18 | C17 | N16 | C15 | 180.0° | 180.0° |
| O19 | C18 | C17 | N16 | 8.3° | 0.1° |
| C17 | N16 | C15 | C13 | 0.0° | 0.0° |
| C17 | N16 | C15 | H1 | 179.9° | 180.0° |
| N16 | C17 | C18 | H8 | 171.7° | 180.0° |
| BR14 | C13 | C15 | N16 | 179.9° | 180.0° |
| BR14 | C13 | C15 | H1 | 0.1° | 0.0° |
| BR14 | C13 | C12 | H7 | 0.1° | 0.0° |
| C13 | C15 | N16 | H1 | 180.0° | 180.0° |
| C15 | C13 | C12 | H7 | 180.0° | 179.7° |
| H2 | C03 | C04 | H3 | 0.0° | 0.1° |
