U1J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O21 | N19 | sing | 1.22Å | 1.35Å | |
| O20 | N19 | doub | 1.22Å | 1.11Å | |
| N19 | C18 | sing | 1.48Å | 1.39Å | |
| C01 | C02 | sing | 1.51Å | 1.51Å | |
| C18 | C02 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.36Å | Aromatic |
| C02 | C03 | sing | 1.38Å | 1.34Å | Aromatic |
| C17 | C05 | doub | 1.38Å | 1.34Å | Aromatic |
| C03 | C04 | doub | 1.38Å | 1.34Å | Aromatic |
| C05 | C04 | sing | 1.38Å | 1.36Å | Aromatic |
| C05 | C06 | sing | 1.51Å | 1.49Å | |
| C06 | O07 | sing | 1.43Å | 1.38Å | |
| O07 | C08 | sing | 1.36Å | 1.37Å | |
| C08 | C09 | doub | 1.39Å | 1.35Å | Aromatic |
| C08 | C14 | sing | 1.40Å | 1.37Å | Aromatic |
| C09 | C10 | sing | 1.38Å | 1.34Å | Aromatic |
| C15 | C14 | sing | 1.47Å | 1.51Å | |
| C15 | O16 | doub | 1.21Å | 1.12Å | |
| C14 | N13 | doub | 1.33Å | 1.28Å | Aromatic |
| C10 | BR11 | sing | 1.89Å | 1.90Å | |
| C10 | C12 | doub | 1.39Å | 1.36Å | Aromatic |
| N13 | C12 | sing | 1.31Å | 1.28Å | Aromatic |
| C15 | H1 | sing | 1.08Å | 1.08Å | |
| C17 | H2 | sing | 1.08Å | 1.08Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C03 | H6 | sing | 1.08Å | 1.08Å | |
| C04 | H7 | sing | 1.08Å | 1.08Å | |
| C06 | H8 | sing | 1.09Å | 1.10Å | |
| C06 | H9 | sing | 1.09Å | 1.10Å | |
| C09 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O21 | N19 | O20 | 119.7° | 120.0° |
| O21 | N19 | C18 | 114.2° | 120.0° |
| O20 | N19 | C18 | 126.0° | 120.1° |
| N19 | C18 | C02 | 117.8° | 120.0° |
| N19 | C18 | C17 | 119.9° | 120.0° |
| C01 | C02 | C18 | 122.0° | 120.0° |
| C01 | C02 | C03 | 117.5° | 120.0° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| C02 | C01 | H4 | 109.5° | 109.5° |
| C02 | C01 | H5 | 109.4° | 109.5° |
| C02 | C18 | C17 | 122.0° | 120.0° |
| C18 | C02 | C03 | 120.5° | 120.0° |
| C18 | C17 | C05 | 116.5° | 120.0° |
| C18 | C17 | H2 | 121.8° | 120.0° |
| C02 | C03 | C04 | 116.9° | 120.0° |
| C02 | C03 | H6 | 121.5° | 119.9° |
| C17 | C05 | C04 | 120.8° | 120.0° |
| C17 | C05 | C06 | 120.7° | 120.0° |
| C05 | C17 | H2 | 121.7° | 120.0° |
| C03 | C04 | C05 | 123.2° | 120.0° |
| C04 | C03 | H6 | 121.6° | 120.0° |
| C03 | C04 | H7 | 118.4° | 120.0° |
| C04 | C05 | C06 | 118.5° | 120.0° |
| C05 | C04 | H7 | 118.4° | 119.9° |
| C05 | C06 | O07 | 105.4° | 109.5° |
| C05 | C06 | H8 | 110.5° | 109.5° |
| C05 | C06 | H9 | 110.5° | 109.5° |
| C06 | O07 | C08 | 116.5° | 117.0° |
| O07 | C06 | H8 | 110.5° | 109.5° |
| O07 | C06 | H9 | 110.5° | 109.5° |
| O07 | C08 | C09 | 121.2° | 120.5° |
| O07 | C08 | C14 | 117.9° | 120.5° |
| C09 | C08 | C14 | 120.9° | 118.9° |
| C08 | C09 | C10 | 115.7° | 118.4° |
| C08 | C09 | H10 | 122.1° | 120.8° |
| C08 | C14 | C15 | 121.0° | 119.8° |
| C08 | C14 | N13 | 120.3° | 120.4° |
| C09 | C10 | BR11 | 118.6° | 120.3° |
| C09 | C10 | C12 | 121.2° | 119.5° |
| C10 | C09 | H10 | 122.1° | 120.8° |
| C14 | C15 | O16 | 117.0° | 120.0° |
| C15 | C14 | N13 | 118.6° | 119.8° |
| C14 | C15 | H1 | 121.5° | 120.0° |
| O16 | C15 | H1 | 121.5° | 120.0° |
| C14 | N13 | C12 | 121.2° | 121.7° |
| BR11 | C10 | C12 | 120.2° | 120.2° |
| C10 | C12 | N13 | 120.6° | 121.0° |
| C10 | C12 | H11 | 119.7° | 119.5° |
| N13 | C12 | H11 | 119.7° | 119.5° |
| H3 | C01 | H4 | 109.5° | 109.5° |
| H3 | C01 | H5 | 109.5° | 109.5° |
| H4 | C01 | H5 | 109.5° | 109.4° |
| H8 | C06 | H9 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O21 | N19 | O20 | C18 | 176.5° | 180.0° |
| O21 | N19 | C18 | C02 | 71.1° | 36.8° |
| O21 | N19 | C18 | C17 | 103.2° | 143.2° |
| O20 | N19 | C18 | C02 | 105.6° | 143.1° |
| O20 | N19 | C18 | C17 | 80.1° | 36.8° |
| N19 | C18 | C02 | C01 | 4.3° | 0.0° |
| N19 | C18 | C02 | C17 | 174.2° | 180.0° |
| N19 | C18 | C02 | C03 | 178.4° | 180.0° |
| N19 | C18 | C17 | C05 | 177.6° | 180.0° |
| N19 | C18 | C17 | H2 | 2.5° | 0.3° |
| C01 | C02 | C18 | C03 | 177.3° | 180.0° |
| C01 | C02 | C18 | C17 | 178.5° | 180.0° |
| C01 | C02 | C03 | C04 | 180.0° | 179.7° |
| C02 | C01 | H3 | H4 | 120.0° | 120.1° |
| C02 | C01 | H3 | H5 | 120.0° | 120.0° |
| C02 | C01 | H4 | H5 | 120.0° | 120.0° |
| C01 | C02 | C03 | H6 | 0.0° | 0.0° |
| C02 | C18 | C17 | C05 | 3.5° | 0.0° |
| C18 | C02 | C03 | C04 | 2.6° | 0.3° |
| C02 | C18 | C17 | H2 | 176.5° | 179.7° |
| C18 | C02 | C01 | H3 | 88.6° | 84.3° |
| C18 | C02 | C01 | H4 | 151.4° | 35.7° |
| C18 | C02 | C01 | H5 | 31.5° | 155.7° |
| C18 | C02 | C03 | H6 | 177.4° | 180.0° |
| C17 | C18 | C02 | C03 | 4.2° | 0.0° |
| C18 | C17 | C05 | H2 | 180.0° | 179.7° |
| C18 | C17 | C05 | C04 | 1.4° | 0.3° |
| C18 | C17 | C05 | C06 | 176.8° | 179.7° |
| C02 | C03 | C04 | H6 | 180.0° | 179.7° |
| C02 | C03 | C04 | C05 | 0.5° | 0.7° |
| C03 | C02 | C01 | H3 | 88.8° | 95.7° |
| C03 | C02 | C01 | H4 | 31.2° | 144.3° |
| C03 | C02 | C01 | H5 | 151.2° | 24.3° |
| C02 | C03 | C04 | H7 | 179.4° | 180.0° |
| C17 | C05 | C04 | C03 | 0.1° | 0.7° |
| C17 | C05 | C04 | C06 | 178.3° | 179.9° |
| C17 | C05 | C06 | O07 | 43.0° | 90.0° |
| C17 | C05 | C04 | H7 | 180.0° | 180.0° |
| C17 | C05 | C06 | H8 | 76.3° | 149.9° |
| C17 | C05 | C06 | H9 | 162.4° | 30.0° |
| C03 | C04 | C05 | H7 | 180.0° | 179.3° |
| C03 | C04 | C05 | C06 | 178.3° | 179.4° |
| C04 | C05 | C06 | O07 | 135.2° | 90.1° |
| C04 | C05 | C17 | H2 | 178.6° | 180.0° |
| C05 | C04 | C03 | H6 | 179.4° | 179.7° |
| C04 | C05 | C06 | H8 | 105.4° | 30.0° |
| C04 | C05 | C06 | H9 | 15.9° | 149.9° |
| C05 | C06 | O07 | H8 | 119.4° | 120.0° |
| C05 | C06 | O07 | H9 | 119.3° | 120.0° |
| C05 | C06 | O07 | C08 | 177.3° | 180.0° |
| C06 | C05 | C17 | H2 | 3.1° | 0.0° |
| C06 | C05 | C04 | H7 | 1.7° | 0.1° |
| C05 | C06 | H8 | H9 | 121.9° | 120.0° |
| C06 | O07 | C08 | C09 | 43.5° | 0.0° |
| C06 | O07 | C08 | C14 | 138.1° | 179.9° |
| O07 | C06 | H8 | H9 | 121.9° | 120.0° |
| O07 | C08 | C09 | C14 | 178.4° | 180.0° |
| O07 | C08 | C09 | C10 | 178.8° | 180.0° |
| O07 | C08 | C14 | C15 | 1.5° | 0.0° |
| O07 | C08 | C14 | N13 | 178.9° | 179.7° |
| C08 | O07 | C06 | H8 | 57.9° | 60.0° |
| C08 | O07 | C06 | H9 | 63.4° | 60.0° |
| O07 | C08 | C09 | H10 | 1.2° | 0.0° |
| C08 | C09 | C10 | H10 | 180.0° | 180.0° |
| C09 | C08 | C14 | C15 | 177.0° | 180.0° |
| C09 | C08 | C14 | N13 | 2.7° | 0.2° |
| C08 | C09 | C10 | BR11 | 178.6° | 180.0° |
| C08 | C09 | C10 | C12 | 1.6° | 0.3° |
| C14 | C08 | C09 | C10 | 2.8° | 0.0° |
| C08 | C14 | C15 | N13 | 179.7° | 179.8° |
| C08 | C14 | C15 | O16 | 146.3° | 180.0° |
| C08 | C14 | N13 | C12 | 1.1° | 0.3° |
| C08 | C14 | C15 | H1 | 33.7° | 0.0° |
| C14 | C08 | C09 | H10 | 177.2° | 180.0° |
| C09 | C10 | BR11 | C12 | 179.9° | 179.8° |
| C09 | C10 | C12 | N13 | 0.1° | 0.2° |
| C09 | C10 | C12 | H11 | 179.9° | 179.8° |
| C14 | C15 | O16 | H1 | 180.0° | 180.0° |
| C15 | C14 | N13 | C12 | 178.6° | 179.9° |
| O16 | C15 | C14 | N13 | 34.1° | 0.2° |
| C14 | N13 | C12 | C10 | 0.2° | 0.1° |
| N13 | C14 | C15 | H1 | 145.9° | 179.8° |
| C14 | N13 | C12 | H11 | 179.8° | 180.0° |
| BR11 | C10 | C12 | N13 | 180.0° | 180.0° |
| BR11 | C10 | C09 | H10 | 1.5° | 0.0° |
| BR11 | C10 | C12 | H11 | 0.0° | 0.0° |
| C10 | C12 | N13 | H11 | 180.0° | 180.0° |
| C12 | C10 | C09 | H10 | 178.4° | 179.8° |
| H3 | C01 | H4 | H5 | 120.0° | 119.9° |
| H6 | C03 | C04 | H7 | 0.6° | 0.3° |
