P1Y
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.38Å | 1.38Å | Aromatic |
| C01 | H01 | sing | 1.08Å | 1.08Å | |
| C02 | BR19 | sing | 1.89Å | 1.90Å | |
| C03 | C02 | doub | 1.39Å | 1.39Å | Aromatic |
| C03 | O20 | sing | 1.36Å | 1.37Å | |
| C04 | C03 | sing | 1.39Å | 1.40Å | Aromatic |
| C04 | H04 | sing | 1.08Å | 1.08Å | |
| C05 | C04 | doub | 1.38Å | 1.39Å | Aromatic |
| C05 | C06 | sing | 1.38Å | 1.40Å | Aromatic |
| C05 | H05 | sing | 1.08Å | 1.08Å | |
| C06 | C01 | doub | 1.38Å | 1.40Å | Aromatic |
| C07 | C06 | sing | 1.51Å | 1.50Å | |
| C07 | H07 | sing | 1.09Å | 1.10Å | |
| C07 | H07A | sing | 1.09Å | 1.10Å | |
| C08 | C07 | sing | 1.51Å | 1.50Å | |
| C08 | N13 | doub | 1.32Å | 1.34Å | Aromatic |
| N09 | C08 | sing | 1.31Å | 1.34Å | Aromatic |
| C10 | N09 | doub | 1.33Å | 1.36Å | Aromatic |
| C10 | C11 | sing | 1.40Å | 1.37Å | Aromatic |
| C11 | C12 | doub | 1.40Å | 1.38Å | Aromatic |
| C12 | O15 | sing | 1.36Å | 1.35Å | |
| C12 | N13 | sing | 1.32Å | 1.35Å | Aromatic |
| O14 | C11 | sing | 1.36Å | 1.36Å | |
| C16 | C10 | sing | 1.48Å | 1.48Å | |
| C16 | O17 | sing | 1.35Å | 1.34Å | |
| O17 | HO17 | sing | 0.97Å | 0.95Å | |
| O18 | C16 | doub | 1.22Å | 1.22Å | |
| C21 | O20 | sing | 1.43Å | 1.43Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H21A | sing | 1.09Å | 1.10Å | |
| C21 | H21B | sing | 1.09Å | 1.10Å | |
| O14 | H10 | sing | 0.97Å | 0.95Å | |
| O15 | H11 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | C01 | H01 | 121.0° | 120.0° |
| C01 | C02 | BR19 | 119.3° | 120.1° |
| C01 | C02 | C03 | 122.5° | 119.9° |
| C02 | C01 | C06 | 117.9° | 120.1° |
| H01 | C01 | C06 | 121.0° | 120.0° |
| BR19 | C02 | C03 | 118.3° | 120.1° |
| C02 | C03 | O20 | 116.7° | 120.0° |
| C02 | C03 | C04 | 119.3° | 119.9° |
| O20 | C03 | C04 | 124.0° | 120.1° |
| C03 | O20 | C21 | 117.7° | 117.0° |
| C03 | C04 | H04 | 120.5° | 120.0° |
| C03 | C04 | C05 | 119.1° | 120.0° |
| H04 | C04 | C05 | 120.5° | 120.0° |
| C04 | C05 | C06 | 120.7° | 120.0° |
| C04 | C05 | H05 | 119.7° | 120.0° |
| C06 | C05 | H05 | 119.6° | 120.0° |
| C05 | C06 | C01 | 120.5° | 120.1° |
| C05 | C06 | C07 | 119.9° | 119.9° |
| C01 | C06 | C07 | 119.6° | 120.0° |
| C06 | C07 | H07 | 108.3° | 109.4° |
| C06 | C07 | H07A | 108.3° | 109.5° |
| C06 | C07 | C08 | 113.0° | 109.5° |
| H07 | C07 | H07A | 110.6° | 109.5° |
| H07 | C07 | C08 | 108.3° | 109.4° |
| H07A | C07 | C08 | 108.3° | 109.5° |
| C07 | C08 | N13 | 116.7° | 119.0° |
| C07 | C08 | N09 | 116.3° | 118.9° |
| N13 | C08 | N09 | 127.1° | 122.1° |
| C08 | N13 | C12 | 114.0° | 121.1° |
| C08 | N09 | C10 | 115.5° | 120.9° |
| N09 | C10 | C11 | 123.3° | 118.9° |
| N09 | C10 | C16 | 114.8° | 120.6° |
| C10 | C11 | C12 | 114.7° | 118.0° |
| C10 | C11 | O14 | 123.9° | 121.0° |
| C11 | C10 | C16 | 121.8° | 120.6° |
| C11 | C12 | O15 | 120.3° | 120.5° |
| C11 | C12 | N13 | 125.4° | 119.0° |
| C12 | C11 | O14 | 121.3° | 121.0° |
| O15 | C12 | N13 | 114.4° | 120.5° |
| C12 | O15 | H11 | 109.5° | 114.0° |
| C11 | O14 | H10 | 109.5° | 113.9° |
| C10 | C16 | O17 | 110.4° | 120.0° |
| C10 | C16 | O18 | 126.8° | 120.0° |
| C16 | O17 | HO17 | 109.5° | 116.9° |
| O17 | C16 | O18 | 122.8° | 120.0° |
| O20 | C21 | H21 | 109.5° | 109.4° |
| O20 | C21 | H21A | 109.5° | 109.5° |
| O20 | C21 | H21B | 109.5° | 109.5° |
| H21 | C21 | H21A | 109.5° | 109.5° |
| H21 | C21 | H21B | 109.4° | 109.5° |
| H21A | C21 | H21B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C01 | H01 | C06 | 180.0° | 179.8° |
| C01 | C02 | BR19 | C03 | 179.3° | 179.9° |
| C01 | C02 | C03 | O20 | 178.5° | 180.0° |
| C01 | C02 | C03 | C04 | 0.4° | 0.0° |
| C02 | C01 | C06 | C05 | 0.9° | 0.5° |
| C02 | C01 | C06 | C07 | 179.0° | 180.0° |
| H01 | C01 | C02 | BR19 | 1.6° | 0.0° |
| H01 | C01 | C02 | C03 | 179.1° | 180.0° |
| H01 | C01 | C06 | C05 | 179.1° | 179.7° |
| H01 | C01 | C06 | C07 | 1.0° | 0.2° |
| BR19 | C02 | C03 | O20 | 2.2° | 0.0° |
| BR19 | C02 | C03 | C04 | 179.7° | 180.0° |
| BR19 | C02 | C01 | C06 | 178.4° | 179.8° |
| C02 | C03 | O20 | C04 | 178.0° | 180.0° |
| C02 | C03 | C04 | H04 | 178.3° | 180.0° |
| C02 | C03 | C04 | C05 | 1.7° | 0.0° |
| C03 | C02 | C01 | C06 | 0.9° | 0.3° |
| C02 | C03 | O20 | C21 | 176.6° | 180.0° |
| O20 | C03 | C04 | H04 | 0.3° | 0.0° |
| O20 | C03 | C04 | C05 | 179.7° | 180.0° |
| C03 | O20 | C21 | H21 | 180.0° | 60.0° |
| C03 | O20 | C21 | H21A | 60.0° | 60.0° |
| C03 | O20 | C21 | H21B | 60.0° | 180.0° |
| C03 | C04 | H04 | C05 | 180.0° | 179.9° |
| C03 | C04 | C05 | C06 | 1.7° | 0.3° |
| C03 | C04 | C05 | H05 | 178.3° | 180.0° |
| C04 | C03 | O20 | C21 | 5.4° | 0.0° |
| H04 | C04 | C05 | C06 | 178.3° | 179.8° |
| H04 | C04 | C05 | H05 | 1.7° | 0.1° |
| C04 | C05 | C06 | H05 | 180.0° | 179.7° |
| C04 | C05 | C06 | C01 | 0.4° | 0.6° |
| C04 | C05 | C06 | C07 | 179.7° | 180.0° |
| C05 | C06 | C01 | C07 | 179.9° | 179.5° |
| C05 | C06 | C07 | H07 | 57.1° | 150.0° |
| C05 | C06 | C07 | H07A | 177.1° | 30.0° |
| C05 | C06 | C07 | C08 | 62.9° | 90.1° |
| H05 | C05 | C06 | C01 | 179.6° | 179.8° |
| H05 | C05 | C06 | C07 | 0.3° | 0.3° |
| C01 | C06 | C07 | H07 | 122.8° | 29.5° |
| C01 | C06 | C07 | H07A | 2.8° | 149.5° |
| C01 | C06 | C07 | C08 | 117.2° | 90.5° |
| C06 | C07 | H07 | H07A | 118.6° | 120.0° |
| C06 | C07 | H07 | C08 | 122.9° | 119.9° |
| C06 | C07 | H07A | C08 | 122.9° | 120.0° |
| C06 | C07 | C08 | N13 | 65.6° | 90.0° |
| C06 | C07 | C08 | N09 | 114.5° | 89.8° |
| H07 | C07 | H07A | C08 | 118.6° | 120.0° |
| H07 | C07 | C08 | N13 | 174.4° | 29.9° |
| H07 | C07 | C08 | N09 | 5.5° | 150.3° |
| H07A | C07 | C08 | N13 | 54.4° | 150.0° |
| H07A | C07 | C08 | N09 | 125.5° | 30.3° |
| C07 | C08 | N13 | N09 | 179.9° | 179.7° |
| C07 | C08 | N09 | C10 | 179.9° | 180.0° |
| C07 | C08 | N13 | C12 | 179.8° | 179.7° |
| N13 | C08 | N09 | C10 | 0.2° | 0.3° |
| C08 | N13 | C12 | C11 | 0.2° | 0.6° |
| C08 | N13 | C12 | O15 | 179.5° | 179.7° |
| C08 | N09 | C10 | C11 | 0.8° | 0.0° |
| N09 | C08 | N13 | C12 | 0.1° | 0.6° |
| C08 | N09 | C10 | C16 | 179.4° | 180.0° |
| N09 | C10 | C11 | C16 | 178.5° | 180.0° |
| N09 | C10 | C11 | C12 | 1.1° | 0.0° |
| N09 | C10 | C11 | O14 | 178.8° | 180.0° |
| N09 | C10 | C16 | O17 | 2.8° | 0.0° |
| N09 | C10 | C16 | O18 | 175.2° | 180.0° |
| C10 | C11 | C12 | O14 | 177.8° | 179.9° |
| C10 | C11 | C12 | O15 | 180.0° | 180.0° |
| C10 | C11 | C12 | N13 | 0.8° | 0.3° |
| C11 | C10 | C16 | O17 | 178.6° | 180.0° |
| C11 | C10 | C16 | O18 | 3.4° | 0.0° |
| C10 | C11 | O14 | H10 | 3.5° | 90.1° |
| C11 | C12 | O15 | N13 | 179.3° | 179.7° |
| C12 | C11 | C10 | C16 | 179.6° | 180.0° |
| C12 | C11 | O14 | H10 | 178.9° | 90.0° |
| C11 | C12 | O15 | H11 | 179.3° | 89.9° |
| O15 | C12 | C11 | O14 | 2.2° | 0.1° |
| N13 | C12 | C11 | O14 | 178.6° | 179.8° |
| N13 | C12 | O15 | H11 | 0.0° | 89.8° |
| O14 | C11 | C10 | C16 | 2.7° | 0.0° |
| C10 | C16 | O17 | O18 | 178.1° | 180.0° |
| C10 | C16 | O17 | HO17 | 178.1° | 180.0° |
| HO17 | O17 | C16 | O18 | 0.0° | 0.0° |
| O20 | C21 | H21 | H21A | 120.0° | 120.0° |
| O20 | C21 | H21 | H21B | 120.0° | 120.0° |
| O20 | C21 | H21A | H21B | 120.0° | 120.0° |
| H21 | C21 | H21A | H21B | 119.9° | 120.0° |
