U1R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C15 | doub | 1.36Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.35Å | Aromatic |
| C15 | C14 | sing | 1.41Å | 1.37Å | Aromatic |
| C17 | C18 | doub | 1.36Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.40Å | 1.39Å | Aromatic |
| C14 | C19 | doub | 1.42Å | 1.35Å | Aromatic |
| C13 | C12 | doub | 1.36Å | 1.37Å | Aromatic |
| C18 | C19 | sing | 1.41Å | 1.41Å | Aromatic |
| C19 | C20 | sing | 1.41Å | 1.44Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.42Å | Aromatic |
| C20 | C11 | doub | 1.36Å | 1.33Å | Aromatic |
| C11 | C10 | sing | 1.51Å | 1.49Å | |
| C10 | O09 | sing | 1.43Å | 1.40Å | |
| O09 | C08 | sing | 1.36Å | 1.37Å | |
| C08 | C21 | doub | 1.39Å | 1.41Å | Aromatic |
| C08 | C05 | sing | 1.40Å | 1.41Å | Aromatic |
| C21 | C02 | sing | 1.38Å | 1.35Å | Aromatic |
| C06 | C05 | sing | 1.47Å | 1.44Å | |
| C06 | O07 | doub | 1.21Å | 1.14Å | |
| C05 | N04 | doub | 1.33Å | 1.33Å | Aromatic |
| C02 | BR01 | sing | 1.89Å | 1.92Å | |
| C02 | C03 | doub | 1.39Å | 1.45Å | Aromatic |
| N04 | C03 | sing | 1.31Å | 1.28Å | Aromatic |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| C17 | H5 | sing | 1.08Å | 1.08Å | |
| C20 | H6 | sing | 1.08Å | 1.08Å | |
| C21 | H7 | sing | 1.08Å | 1.08Å | |
| C03 | H8 | sing | 1.08Å | 1.08Å | |
| C06 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C16 | H11 | sing | 1.08Å | 1.08Å | |
| C18 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C16 | C17 | 118.0° | 121.0° |
| C16 | C15 | C14 | 123.0° | 119.7° |
| C16 | C15 | H4 | 118.5° | 120.2° |
| C15 | C16 | H11 | 121.0° | 119.5° |
| C16 | C17 | C18 | 119.9° | 121.0° |
| C16 | C17 | H5 | 120.1° | 119.5° |
| C17 | C16 | H11 | 121.0° | 119.5° |
| C15 | C14 | C13 | 119.8° | 121.3° |
| C15 | C14 | C19 | 119.7° | 119.3° |
| C14 | C15 | H4 | 118.5° | 120.2° |
| C17 | C18 | C19 | 121.3° | 119.6° |
| C18 | C17 | H5 | 120.1° | 119.5° |
| C17 | C18 | H12 | 119.4° | 120.2° |
| C13 | C14 | C19 | 120.4° | 119.4° |
| C14 | C13 | C12 | 116.6° | 119.7° |
| C14 | C13 | H3 | 121.7° | 120.2° |
| C14 | C19 | C18 | 118.1° | 119.4° |
| C14 | C19 | C20 | 122.0° | 119.4° |
| C13 | C12 | C11 | 123.9° | 121.0° |
| C12 | C13 | H3 | 121.7° | 120.1° |
| C13 | C12 | H10 | 118.1° | 119.5° |
| C18 | C19 | C20 | 119.8° | 121.3° |
| C19 | C18 | H12 | 119.3° | 120.2° |
| C19 | C20 | C11 | 118.5° | 119.6° |
| C19 | C20 | H6 | 120.7° | 120.2° |
| C12 | C11 | C20 | 118.5° | 121.0° |
| C12 | C11 | C10 | 120.2° | 119.5° |
| C11 | C12 | H10 | 118.1° | 119.5° |
| C20 | C11 | C10 | 121.2° | 119.5° |
| C11 | C20 | H6 | 120.7° | 120.2° |
| C11 | C10 | O09 | 104.4° | 109.5° |
| C11 | C10 | H1 | 110.7° | 109.5° |
| C11 | C10 | H2 | 110.8° | 109.5° |
| C10 | O09 | C08 | 121.4° | 117.0° |
| O09 | C10 | H1 | 110.7° | 109.5° |
| O09 | C10 | H2 | 110.7° | 109.5° |
| O09 | C08 | C21 | 120.5° | 120.5° |
| O09 | C08 | C05 | 122.4° | 120.5° |
| C21 | C08 | C05 | 117.2° | 118.9° |
| C08 | C21 | C02 | 119.3° | 118.5° |
| C08 | C21 | H7 | 120.4° | 120.8° |
| C08 | C05 | C06 | 122.8° | 119.8° |
| C08 | C05 | N04 | 121.8° | 120.4° |
| C21 | C02 | BR01 | 121.3° | 120.3° |
| C21 | C02 | C03 | 119.3° | 119.5° |
| C02 | C21 | H7 | 120.3° | 120.7° |
| C05 | C06 | O07 | 117.8° | 120.1° |
| C06 | C05 | N04 | 115.3° | 119.8° |
| C05 | C06 | H9 | 121.1° | 120.0° |
| O07 | C06 | H9 | 121.1° | 119.9° |
| C05 | N04 | C03 | 121.8° | 121.7° |
| BR01 | C02 | C03 | 119.3° | 120.2° |
| C02 | C03 | N04 | 120.6° | 121.1° |
| C02 | C03 | H8 | 119.7° | 119.5° |
| N04 | C03 | H8 | 119.7° | 119.5° |
| H1 | C10 | H2 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C16 | C17 | H11 | 180.0° | 179.9° |
| C16 | C15 | C14 | H4 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 1.4° | 0.1° |
| C16 | C15 | C14 | C13 | 179.1° | 180.0° |
| C16 | C15 | C14 | C19 | 0.4° | 0.1° |
| C15 | C16 | C17 | H5 | 178.7° | 180.0° |
| C17 | C16 | C15 | C14 | 1.4° | 0.1° |
| C16 | C17 | C18 | H5 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 0.4° | 0.0° |
| C17 | C16 | C15 | H4 | 178.6° | 180.0° |
| C16 | C17 | C18 | H12 | 179.6° | 179.9° |
| C15 | C14 | C13 | C19 | 178.6° | 179.9° |
| C15 | C14 | C13 | C12 | 180.0° | 180.0° |
| C15 | C14 | C19 | C18 | 0.5° | 0.0° |
| C15 | C14 | C19 | C20 | 179.3° | 180.0° |
| C15 | C14 | C13 | H3 | 0.0° | 0.4° |
| C14 | C15 | C16 | H11 | 178.6° | 180.0° |
| C17 | C18 | C19 | C14 | 0.5° | 0.0° |
| C17 | C18 | C19 | H12 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 179.3° | 180.0° |
| C18 | C17 | C16 | H11 | 178.7° | 180.0° |
| C14 | C13 | C12 | H3 | 180.0° | 179.6° |
| C13 | C14 | C19 | C18 | 178.1° | 180.0° |
| C13 | C14 | C19 | C20 | 0.7° | 0.0° |
| C14 | C13 | C12 | C11 | 0.5° | 0.4° |
| C13 | C14 | C15 | H4 | 1.0° | 0.1° |
| C14 | C13 | C12 | H10 | 179.5° | 179.7° |
| C19 | C14 | C13 | C12 | 1.4° | 0.1° |
| C14 | C19 | C18 | C20 | 178.8° | 180.0° |
| C14 | C19 | C20 | C11 | 1.1° | 0.3° |
| C19 | C14 | C13 | H3 | 178.6° | 179.7° |
| C19 | C14 | C15 | H4 | 179.6° | 180.0° |
| C14 | C19 | C20 | H6 | 178.9° | 179.7° |
| C14 | C19 | C18 | H12 | 179.5° | 179.9° |
| C13 | C12 | C11 | H10 | 180.0° | 179.9° |
| C13 | C12 | C11 | C20 | 1.2° | 0.7° |
| C13 | C12 | C11 | C10 | 177.6° | 179.4° |
| C18 | C19 | C20 | C11 | 179.8° | 179.7° |
| C19 | C18 | C17 | H5 | 179.6° | 180.0° |
| C18 | C19 | C20 | H6 | 0.2° | 0.3° |
| C19 | C20 | C11 | C12 | 2.0° | 0.6° |
| C19 | C20 | C11 | H6 | 180.0° | 179.3° |
| C19 | C20 | C11 | C10 | 178.3° | 179.4° |
| C20 | C19 | C18 | H12 | 0.7° | 0.1° |
| C12 | C11 | C20 | C10 | 176.3° | 180.0° |
| C12 | C11 | C10 | O09 | 66.9° | 90.0° |
| C12 | C11 | C10 | H1 | 52.3° | 29.9° |
| C12 | C11 | C10 | H2 | 174.0° | 150.0° |
| C11 | C12 | C13 | H3 | 179.5° | 180.0° |
| C12 | C11 | C20 | H6 | 178.0° | 180.0° |
| C20 | C11 | C10 | O09 | 109.4° | 90.0° |
| C20 | C11 | C10 | H1 | 131.4° | 150.0° |
| C20 | C11 | C10 | H2 | 9.8° | 30.0° |
| C20 | C11 | C12 | H10 | 178.7° | 179.4° |
| C11 | C10 | O09 | H1 | 119.2° | 120.0° |
| C11 | C10 | O09 | H2 | 119.2° | 120.0° |
| C11 | C10 | O09 | C08 | 172.1° | 179.9° |
| C11 | C10 | H1 | H2 | 122.4° | 120.0° |
| C10 | C11 | C20 | H6 | 1.7° | 0.0° |
| C10 | C11 | C12 | H10 | 2.4° | 0.5° |
| C10 | O09 | C08 | C21 | 17.9° | 0.1° |
| C10 | O09 | C08 | C05 | 161.5° | 180.0° |
| O09 | C10 | H1 | H2 | 122.3° | 120.0° |
| O09 | C08 | C21 | C05 | 179.5° | 179.9° |
| O09 | C08 | C21 | C02 | 179.7° | 180.0° |
| O09 | C08 | C05 | C06 | 2.2° | 0.4° |
| O09 | C08 | C05 | N04 | 179.2° | 179.5° |
| C08 | O09 | C10 | H1 | 52.9° | 59.9° |
| C08 | O09 | C10 | H2 | 68.7° | 60.0° |
| O09 | C08 | C21 | H7 | 0.3° | 0.1° |
| C08 | C21 | C02 | H7 | 180.0° | 179.8° |
| C21 | C08 | C05 | C06 | 178.3° | 179.7° |
| C21 | C08 | C05 | N04 | 1.3° | 0.7° |
| C08 | C21 | C02 | BR01 | 179.9° | 179.8° |
| C08 | C21 | C02 | C03 | 0.5° | 0.2° |
| C05 | C08 | C21 | C02 | 0.8° | 0.1° |
| C08 | C05 | C06 | N04 | 177.1° | 179.0° |
| C08 | C05 | C06 | O07 | 161.9° | 179.0° |
| C08 | C05 | N04 | C03 | 1.6° | 1.0° |
| C05 | C08 | C21 | H7 | 179.2° | 179.7° |
| C08 | C05 | C06 | H9 | 18.1° | 0.9° |
| C21 | C02 | BR01 | C03 | 179.6° | 179.9° |
| C21 | C02 | C03 | N04 | 0.7° | 0.1° |
| C21 | C02 | C03 | H8 | 179.3° | 180.0° |
| C05 | C06 | O07 | H9 | 180.0° | 179.9° |
| C06 | C05 | N04 | C03 | 178.7° | 180.0° |
| O07 | C06 | C05 | N04 | 20.9° | 0.0° |
| C05 | N04 | C03 | C02 | 1.2° | 0.7° |
| C05 | N04 | C03 | H8 | 178.8° | 179.4° |
| N04 | C05 | C06 | H9 | 159.0° | 179.9° |
| BR01 | C02 | C03 | N04 | 179.7° | 179.9° |
| BR01 | C02 | C21 | H7 | 0.1° | 0.1° |
| BR01 | C02 | C03 | H8 | 0.3° | 0.1° |
| C02 | C03 | N04 | H8 | 180.0° | 179.9° |
| C03 | C02 | C21 | H7 | 179.5° | 180.0° |
| H3 | C13 | C12 | H10 | 0.5° | 0.1° |
| H4 | C15 | C16 | H11 | 1.4° | 0.1° |
| H5 | C17 | C16 | H11 | 1.3° | 0.1° |
| H5 | C17 | C18 | H12 | 0.4° | 0.0° |
