WFS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR | C12 | sing | 1.89Å | 1.90Å | |
| N1 | C11 | sing | 1.39Å | 1.34Å | |
| C12 | C11 | doub | 1.40Å | 1.42Å | Aromatic |
| C12 | C13 | sing | 1.36Å | 1.36Å | Aromatic |
| C11 | N | sing | 1.32Å | 1.35Å | Aromatic |
| C13 | C8 | doub | 1.41Å | 1.40Å | Aromatic |
| N | C9 | doub | 1.34Å | 1.37Å | Aromatic |
| C8 | C9 | sing | 1.42Å | 1.41Å | Aromatic |
| C8 | C7 | sing | 1.40Å | 1.41Å | Aromatic |
| C9 | C10 | sing | 1.40Å | 1.41Å | Aromatic |
| C7 | C6 | doub | 1.36Å | 1.36Å | Aromatic |
| C10 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| C5 | O | sing | 1.36Å | 1.38Å | |
| O | C4 | sing | 1.43Å | 1.45Å | |
| C4 | C | sing | 1.54Å | 1.52Å | |
| C4 | C3 | sing | 1.54Å | 1.53Å | |
| C | C1 | sing | 1.55Å | 1.53Å | |
| O1 | C3 | sing | 1.44Å | 1.44Å | |
| O1 | C14 | sing | 1.44Å | 1.42Å | |
| C3 | C2 | sing | 1.55Å | 1.54Å | |
| C19 | C18 | doub | 1.34Å | 1.35Å | Aromatic |
| C19 | N2 | sing | 1.37Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.46Å | 1.44Å | Aromatic |
| C1 | C2 | sing | 1.55Å | 1.53Å | |
| N2 | C14 | sing | 1.46Å | 1.46Å | |
| N2 | C16 | sing | 1.37Å | 1.38Å | Aromatic |
| C17 | C20 | doub | 1.39Å | 1.41Å | Aromatic |
| C17 | C16 | sing | 1.41Å | 1.40Å | Aromatic |
| C14 | C15 | sing | 1.54Å | 1.53Å | |
| C22 | C20 | sing | 1.51Å | 1.50Å | |
| C2 | C15 | sing | 1.54Å | 1.54Å | |
| C2 | O3 | sing | 1.43Å | 1.43Å | |
| C20 | N3 | sing | 1.32Å | 1.34Å | Aromatic |
| C16 | N4 | doub | 1.33Å | 1.34Å | Aromatic |
| C15 | O2 | sing | 1.43Å | 1.42Å | |
| N3 | C21 | doub | 1.32Å | 1.34Å | Aromatic |
| N4 | C21 | sing | 1.32Å | 1.34Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C21 | H9 | sing | 1.08Å | 1.08Å | |
| C22 | H10 | sing | 1.09Å | 1.10Å | |
| C22 | H11 | sing | 1.09Å | 1.10Å | |
| C22 | H12 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| C3 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| O2 | H17 | sing | 0.97Å | 0.95Å | |
| O3 | H18 | sing | 0.97Å | 0.95Å | |
| C1 | H19 | sing | 1.09Å | 1.10Å | |
| C1 | H20 | sing | 1.09Å | 1.10Å | |
| C19 | H21 | sing | 1.08Å | 1.08Å | |
| C18 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR | C12 | C11 | 121.1° | 120.1° |
| BR | C12 | C13 | 118.5° | 120.0° |
| N1 | C11 | C12 | 121.7° | 119.2° |
| N1 | C11 | N | 117.9° | 119.3° |
| C11 | N1 | H1 | 109.5° | 120.0° |
| C11 | N1 | H2 | 109.4° | 120.0° |
| C11 | C12 | C13 | 120.3° | 119.9° |
| C12 | C11 | N | 120.4° | 121.5° |
| C12 | C13 | C8 | 120.2° | 118.3° |
| C12 | C13 | H7 | 119.9° | 120.9° |
| C11 | N | C9 | 119.4° | 121.3° |
| C13 | C8 | C9 | 117.5° | 119.1° |
| C13 | C8 | C7 | 123.1° | 121.2° |
| C8 | C13 | H7 | 119.9° | 120.8° |
| N | C9 | C8 | 122.1° | 119.9° |
| N | C9 | C10 | 118.2° | 120.9° |
| C9 | C8 | C7 | 118.9° | 119.8° |
| C8 | C9 | C10 | 119.5° | 119.2° |
| C8 | C7 | C6 | 120.7° | 119.9° |
| C8 | C7 | H5 | 119.7° | 120.1° |
| C9 | C10 | C5 | 119.3° | 119.6° |
| C9 | C10 | H6 | 120.4° | 120.2° |
| C7 | C6 | C5 | 120.1° | 120.8° |
| C7 | C6 | H4 | 119.9° | 119.6° |
| C6 | C7 | H5 | 119.6° | 120.1° |
| C10 | C5 | C6 | 121.4° | 120.7° |
| C10 | C5 | O | 124.1° | 119.6° |
| C5 | C10 | H6 | 120.3° | 120.1° |
| C6 | C5 | O | 114.5° | 119.6° |
| C5 | C6 | H4 | 119.9° | 119.6° |
| C5 | O | C4 | 120.0° | 117.0° |
| O | C4 | C | 110.2° | 110.0° |
| O | C4 | C3 | 107.5° | 110.0° |
| O | C4 | H3 | 112.5° | 110.0° |
| C | C4 | C3 | 103.7° | 106.8° |
| C4 | C | C1 | 103.9° | 104.2° |
| C | C4 | H3 | 111.3° | 110.0° |
| C4 | C | H13 | 110.8° | 110.5° |
| C4 | C | H14 | 110.8° | 110.5° |
| C4 | C3 | O1 | 109.7° | 108.7° |
| C4 | C3 | C2 | 109.9° | 106.4° |
| C3 | C4 | H3 | 111.3° | 110.0° |
| C4 | C3 | H15 | 109.7° | 111.8° |
| C | C1 | C2 | 105.2° | 102.9° |
| C1 | C | H13 | 110.8° | 110.5° |
| C1 | C | H14 | 110.8° | 110.5° |
| C | C1 | H19 | 110.5° | 110.7° |
| C | C1 | H20 | 110.5° | 110.7° |
| C3 | O1 | C14 | 107.3° | 105.7° |
| O1 | C3 | C2 | 107.0° | 104.9° |
| O1 | C3 | H15 | 111.0° | 112.6° |
| O1 | C14 | N2 | 108.0° | 110.4° |
| O1 | C14 | C15 | 105.5° | 104.8° |
| O1 | C14 | H16 | 110.1° | 110.3° |
| C3 | C2 | C1 | 102.2° | 104.1° |
| C3 | C2 | C15 | 104.0° | 104.1° |
| C3 | C2 | O3 | 113.5° | 113.0° |
| C2 | C3 | H15 | 109.5° | 112.0° |
| C18 | C19 | N2 | 110.2° | 109.9° |
| C19 | C18 | C17 | 106.8° | 106.8° |
| C18 | C19 | H21 | 124.9° | 125.0° |
| C19 | C18 | H22 | 126.6° | 126.6° |
| C19 | N2 | C14 | 125.2° | 125.0° |
| C19 | N2 | C16 | 107.9° | 110.0° |
| N2 | C19 | H21 | 124.9° | 125.0° |
| C18 | C17 | C20 | 137.2° | 135.2° |
| C18 | C17 | C16 | 107.0° | 106.1° |
| C17 | C18 | H22 | 126.6° | 126.6° |
| C1 | C2 | C15 | 116.5° | 108.8° |
| C1 | C2 | O3 | 106.3° | 113.3° |
| C2 | C1 | H19 | 110.5° | 110.7° |
| C2 | C1 | H20 | 110.5° | 110.7° |
| C14 | N2 | C16 | 126.8° | 125.0° |
| N2 | C14 | C15 | 115.0° | 110.4° |
| N2 | C14 | H16 | 109.5° | 110.5° |
| N2 | C16 | C17 | 108.1° | 107.1° |
| N2 | C16 | N4 | 126.4° | 134.4° |
| C20 | C17 | C16 | 115.8° | 118.7° |
| C17 | C20 | C22 | 122.9° | 120.7° |
| C17 | C20 | N3 | 120.0° | 118.5° |
| C17 | C16 | N4 | 125.6° | 118.5° |
| C14 | C15 | C2 | 100.0° | 104.2° |
| C14 | C15 | O2 | 113.9° | 110.5° |
| C14 | C15 | H8 | 109.1° | 110.5° |
| C15 | C14 | H16 | 108.6° | 110.3° |
| C22 | C20 | N3 | 117.1° | 120.8° |
| C20 | C22 | H10 | 109.5° | 109.5° |
| C20 | C22 | H11 | 109.5° | 109.4° |
| C20 | C22 | H12 | 109.5° | 109.5° |
| C15 | C2 | O3 | 114.0° | 112.7° |
| C2 | C15 | O2 | 113.8° | 110.5° |
| C2 | C15 | H8 | 109.0° | 110.6° |
| C2 | O3 | H18 | 109.5° | 114.0° |
| C20 | N3 | C21 | 117.6° | 121.1° |
| C16 | N4 | C21 | 112.3° | 120.5° |
| O2 | C15 | H8 | 110.6° | 110.4° |
| C15 | O2 | H17 | 109.5° | 114.0° |
| N3 | C21 | N4 | 128.7° | 122.6° |
| N3 | C21 | H9 | 115.6° | 118.7° |
| N4 | C21 | H9 | 115.7° | 118.7° |
| H1 | N1 | H2 | 109.5° | 120.0° |
| H10 | C22 | H11 | 109.4° | 109.5° |
| H10 | C22 | H12 | 109.4° | 109.5° |
| H11 | C22 | H12 | 109.5° | 109.5° |
| H13 | C | H14 | 109.5° | 110.5° |
| H19 | C1 | H20 | 109.5° | 110.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR | C12 | C11 | N1 | 2.4° | 0.0° |
| BR | C12 | C11 | C13 | 177.4° | 180.0° |
| BR | C12 | C11 | N | 176.1° | 180.0° |
| BR | C12 | C13 | C8 | 173.9° | 180.0° |
| BR | C12 | C13 | H7 | 6.1° | 0.0° |
| N1 | C11 | C12 | N | 178.5° | 180.0° |
| N1 | C11 | C12 | C13 | 179.8° | 180.0° |
| N1 | C11 | N | C9 | 176.0° | 180.0° |
| C11 | N1 | H1 | H2 | 120.0° | 179.8° |
| C11 | C12 | C13 | C8 | 3.5° | 0.0° |
| C12 | C11 | N | C9 | 2.6° | 0.0° |
| C12 | C11 | N1 | H1 | 178.6° | 0.0° |
| C12 | C11 | N1 | H2 | 61.4° | 179.7° |
| C11 | C12 | C13 | H7 | 176.5° | 180.0° |
| C13 | C12 | C11 | N | 1.3° | 0.0° |
| C12 | C13 | C8 | H7 | 180.0° | 180.0° |
| C12 | C13 | C8 | C9 | 1.9° | 0.0° |
| C12 | C13 | C8 | C7 | 170.3° | 179.8° |
| C11 | N | C9 | C8 | 4.2° | 0.0° |
| C11 | N | C9 | C10 | 170.0° | 180.0° |
| N | C11 | N1 | H1 | 0.0° | 180.0° |
| N | C11 | N1 | H2 | 120.0° | 0.3° |
| C13 | C8 | C9 | N | 2.0° | 0.0° |
| C13 | C8 | C9 | C7 | 172.6° | 179.8° |
| C13 | C8 | C9 | C10 | 172.2° | 180.0° |
| C13 | C8 | C7 | C6 | 169.9° | 179.8° |
| C13 | C8 | C7 | H5 | 10.1° | 0.2° |
| N | C9 | C8 | C10 | 174.1° | 180.0° |
| N | C9 | C8 | C7 | 174.6° | 179.8° |
| N | C9 | C10 | C5 | 173.1° | 179.5° |
| N | C9 | C10 | H6 | 6.9° | 0.2° |
| C9 | C8 | C7 | C6 | 2.3° | 0.0° |
| C8 | C9 | C10 | C5 | 1.3° | 0.5° |
| C9 | C8 | C7 | H5 | 177.7° | 179.9° |
| C8 | C9 | C10 | H6 | 178.7° | 179.7° |
| C9 | C8 | C13 | H7 | 178.1° | 180.0° |
| C7 | C8 | C9 | C10 | 0.5° | 0.2° |
| C8 | C7 | C6 | H5 | 180.0° | 179.9° |
| C8 | C7 | C6 | C5 | 2.3° | 0.0° |
| C8 | C7 | C6 | H4 | 177.6° | 180.0° |
| C7 | C8 | C13 | H7 | 9.6° | 0.2° |
| C9 | C10 | C5 | H6 | 180.0° | 179.8° |
| C9 | C10 | C5 | C6 | 1.3° | 0.6° |
| C9 | C10 | C5 | O | 179.4° | 179.8° |
| C7 | C6 | C5 | C10 | 0.5° | 0.3° |
| C7 | C6 | C5 | H4 | 180.0° | 180.0° |
| C7 | C6 | C5 | O | 178.8° | 180.0° |
| C10 | C5 | C6 | O | 179.4° | 179.7° |
| C10 | C5 | O | C4 | 14.8° | 174.3° |
| C10 | C5 | C6 | H4 | 179.4° | 179.7° |
| C6 | C5 | O | C4 | 165.8° | 5.4° |
| C5 | C6 | C7 | H5 | 177.7° | 179.9° |
| C6 | C5 | C10 | H6 | 178.7° | 179.7° |
| C5 | O | C4 | C | 55.5° | 84.6° |
| C5 | O | C4 | C3 | 167.8° | 158.0° |
| C5 | O | C4 | H3 | 69.4° | 36.7° |
| O | C5 | C6 | H4 | 1.2° | 0.0° |
| O | C5 | C10 | H6 | 0.6° | 0.0° |
| O | C4 | C | C3 | 114.8° | 119.3° |
| O | C4 | C | H3 | 125.5° | 121.3° |
| O | C4 | C3 | H3 | 123.5° | 121.3° |
| O | C4 | C | C1 | 83.5° | 143.3° |
| O | C4 | C3 | O1 | 138.0° | 127.7° |
| O | C4 | C3 | C2 | 104.7° | 119.8° |
| O | C4 | C | H13 | 157.4° | 98.0° |
| O | C4 | C | H14 | 35.6° | 24.6° |
| O | C4 | C3 | H15 | 15.8° | 2.7° |
| C | C4 | C3 | H3 | 119.8° | 119.4° |
| C4 | C | C1 | H13 | 119.1° | 118.7° |
| C4 | C | C1 | H14 | 119.1° | 118.7° |
| C | C4 | C3 | O1 | 105.4° | 113.0° |
| C | C4 | C3 | C2 | 12.0° | 0.5° |
| C4 | C | C1 | C2 | 40.1° | 38.1° |
| C4 | C | H13 | H14 | 122.6° | 122.6° |
| C | C4 | C3 | H15 | 132.5° | 122.0° |
| C4 | C | C1 | H19 | 159.4° | 80.2° |
| C4 | C | C1 | H20 | 79.2° | 156.5° |
| C3 | C4 | C | C1 | 31.3° | 24.0° |
| C4 | C3 | O1 | C2 | 119.2° | 113.5° |
| C4 | C3 | O1 | H15 | 121.4° | 124.5° |
| C4 | C3 | O1 | C14 | 135.7° | 152.5° |
| C4 | C3 | C2 | H15 | 120.6° | 122.4° |
| C4 | C3 | C2 | C1 | 12.0° | 23.1° |
| C4 | C3 | C2 | C15 | 109.7° | 137.1° |
| C4 | C3 | C2 | O3 | 126.0° | 100.2° |
| C3 | C4 | C | H13 | 87.8° | 142.7° |
| C3 | C4 | C | H14 | 150.4° | 94.7° |
| C | C1 | C2 | C3 | 31.5° | 37.7° |
| C | C1 | C2 | H19 | 119.3° | 118.3° |
| C | C1 | C2 | H20 | 119.4° | 118.4° |
| C | C1 | C2 | C15 | 81.1° | 148.3° |
| C | C1 | C2 | O3 | 150.7° | 85.4° |
| C1 | C | C4 | H3 | 151.0° | 95.4° |
| C1 | C | H13 | H14 | 122.6° | 122.6° |
| C | C1 | H19 | H20 | 122.0° | 123.3° |
| O1 | C3 | C2 | H15 | 120.4° | 122.5° |
| O1 | C3 | C2 | C1 | 131.0° | 92.0° |
| C3 | O1 | C14 | N2 | 159.9° | 159.1° |
| C3 | O1 | C14 | C15 | 36.4° | 40.3° |
| O1 | C3 | C2 | C15 | 9.3° | 22.0° |
| O1 | C3 | C2 | O3 | 115.0° | 144.6° |
| O1 | C3 | C4 | H3 | 14.4° | 6.3° |
| C3 | O1 | C14 | H16 | 80.6° | 78.5° |
| C14 | O1 | C3 | C2 | 16.5° | 39.1° |
| O1 | C14 | N2 | C19 | 60.0° | 23.6° |
| O1 | C14 | N2 | C15 | 117.5° | 115.4° |
| O1 | C14 | N2 | H16 | 119.9° | 122.3° |
| O1 | C14 | N2 | C16 | 114.7° | 156.4° |
| O1 | C14 | C15 | H16 | 118.0° | 118.8° |
| O1 | C14 | C15 | C2 | 40.5° | 24.9° |
| O1 | C14 | C15 | O2 | 162.2° | 143.6° |
| O1 | C14 | C15 | H8 | 73.8° | 93.9° |
| C14 | O1 | C3 | H15 | 102.9° | 82.9° |
| C3 | C2 | C1 | C15 | 112.6° | 110.6° |
| C3 | C2 | C1 | O3 | 119.2° | 123.1° |
| C3 | C2 | C15 | C14 | 29.0° | 1.7° |
| C3 | C2 | C15 | O3 | 124.1° | 122.8° |
| C3 | C2 | C15 | O2 | 150.8° | 120.4° |
| C2 | C3 | C4 | H3 | 131.8° | 118.8° |
| C3 | C2 | C15 | H8 | 85.3° | 117.0° |
| C3 | C2 | O3 | H18 | 180.0° | 180.0° |
| C3 | C2 | C1 | H19 | 150.8° | 80.6° |
| C3 | C2 | C1 | H20 | 87.9° | 156.1° |
| C18 | C19 | N2 | H21 | 180.0° | 179.9° |
| C19 | C18 | C17 | H22 | 180.0° | 179.9° |
| C18 | C19 | N2 | C14 | 175.1° | 180.0° |
| C18 | C19 | N2 | C16 | 0.5° | 0.0° |
| C19 | C18 | C17 | C20 | 179.0° | 180.0° |
| C19 | C18 | C17 | C16 | 0.1° | 0.0° |
| N2 | C19 | C18 | C17 | 0.2° | 0.0° |
| C19 | N2 | C14 | C16 | 174.7° | 180.0° |
| C19 | N2 | C16 | C17 | 0.5° | 0.0° |
| C19 | N2 | C14 | C15 | 57.5° | 91.8° |
| C19 | N2 | C16 | N4 | 179.9° | 180.0° |
| C19 | N2 | C14 | H16 | 179.9° | 145.9° |
| N2 | C19 | C18 | H22 | 179.8° | 180.0° |
| C18 | C17 | C16 | N2 | 0.4° | 0.0° |
| C18 | C17 | C20 | C16 | 179.0° | 180.0° |
| C18 | C17 | C20 | C22 | 2.2° | 0.0° |
| C18 | C17 | C20 | N3 | 177.7° | 180.0° |
| C18 | C17 | C16 | N4 | 179.9° | 180.0° |
| C17 | C18 | C19 | H21 | 179.8° | 179.9° |
| C1 | C2 | C15 | C14 | 140.6° | 112.3° |
| C1 | C2 | C15 | O3 | 124.4° | 126.6° |
| C1 | C2 | C15 | O2 | 97.6° | 129.0° |
| C1 | C2 | C15 | H8 | 26.3° | 6.4° |
| C2 | C1 | C | H13 | 79.0° | 156.8° |
| C2 | C1 | C | H14 | 159.2° | 80.6° |
| C1 | C2 | C3 | H15 | 108.6° | 145.5° |
| C1 | C2 | O3 | H18 | 68.5° | 61.9° |
| C2 | C1 | H19 | H20 | 122.0° | 123.3° |
| C14 | N2 | C16 | C17 | 175.0° | 180.0° |
| N2 | C14 | C15 | H16 | 123.1° | 122.4° |
| N2 | C14 | C15 | C2 | 159.3° | 143.7° |
| C14 | N2 | C16 | N4 | 4.6° | 0.1° |
| N2 | C14 | C15 | O2 | 79.0° | 97.6° |
| N2 | C14 | C15 | H8 | 45.1° | 25.0° |
| C14 | N2 | C19 | H21 | 4.9° | 0.1° |
| N2 | C16 | C17 | C20 | 178.9° | 180.0° |
| N2 | C16 | C17 | N4 | 179.6° | 179.9° |
| C16 | N2 | C14 | C15 | 127.8° | 88.2° |
| N2 | C16 | N4 | C21 | 177.6° | 180.0° |
| C16 | N2 | C14 | H16 | 5.2° | 34.1° |
| C16 | N2 | C19 | H21 | 179.5° | 179.9° |
| C17 | C20 | C22 | N3 | 179.9° | 180.0° |
| C20 | C17 | C16 | N4 | 0.6° | 0.1° |
| C17 | C20 | N3 | C21 | 1.7° | 0.0° |
| C17 | C20 | C22 | H10 | 179.9° | 90.1° |
| C17 | C20 | C22 | H11 | 60.0° | 150.0° |
| C17 | C20 | C22 | H12 | 60.1° | 30.0° |
| C20 | C17 | C18 | H22 | 1.0° | 0.0° |
| C16 | C17 | C20 | C22 | 178.8° | 180.0° |
| C16 | C17 | C20 | N3 | 1.3° | 0.0° |
| C17 | C16 | N4 | C21 | 1.9° | 0.1° |
| C16 | C17 | C18 | H22 | 179.9° | 179.9° |
| C14 | C15 | C2 | O2 | 121.8° | 118.7° |
| C14 | C15 | C2 | H8 | 114.3° | 118.7° |
| C14 | C15 | C2 | O3 | 95.0° | 121.1° |
| C14 | C15 | O2 | H8 | 123.2° | 122.6° |
| C14 | C15 | O2 | H17 | 180.0° | 63.2° |
| C22 | C20 | N3 | C21 | 178.4° | 180.0° |
| C20 | C22 | H10 | H11 | 120.0° | 119.9° |
| C20 | C22 | H10 | H12 | 120.0° | 120.1° |
| C20 | C22 | H11 | H12 | 120.0° | 120.0° |
| C2 | C15 | O2 | H8 | 123.1° | 122.7° |
| C15 | C2 | C3 | H15 | 129.8° | 100.5° |
| C2 | C15 | C14 | H16 | 77.5° | 93.9° |
| C2 | C15 | O2 | H17 | 66.3° | 178.0° |
| C15 | C2 | O3 | H18 | 61.2° | 62.2° |
| C15 | C2 | C1 | H19 | 38.2° | 30.0° |
| C15 | C2 | C1 | H20 | 159.5° | 93.3° |
| O3 | C2 | C15 | O2 | 26.7° | 2.4° |
| O3 | C2 | C15 | H8 | 150.7° | 120.2° |
| O3 | C2 | C3 | H15 | 5.4° | 22.2° |
| O3 | C2 | C1 | H19 | 90.0° | 156.3° |
| O3 | C2 | C1 | H20 | 31.3° | 32.9° |
| C20 | N3 | C21 | N4 | 0.2° | 0.0° |
| C20 | N3 | C21 | H9 | 179.9° | 180.0° |
| N3 | C20 | C22 | H10 | 0.0° | 89.9° |
| N3 | C20 | C22 | H11 | 120.0° | 30.0° |
| N3 | C20 | C22 | H12 | 120.0° | 150.0° |
| C16 | N4 | C21 | N3 | 1.6° | 0.1° |
| C16 | N4 | C21 | H9 | 178.4° | 180.0° |
| O2 | C15 | C14 | H16 | 44.2° | 24.8° |
| N3 | C21 | N4 | H9 | 180.0° | 180.0° |
| H3 | C4 | C | H13 | 31.9° | 23.3° |
| H3 | C4 | C | H14 | 89.9° | 145.9° |
| H3 | C4 | C3 | H15 | 107.7° | 118.7° |
| H4 | C6 | C7 | H5 | 2.4° | 0.1° |
| H8 | C15 | C14 | H16 | 168.2° | 147.3° |
| H8 | C15 | O2 | H17 | 56.8° | 59.3° |
| H10 | C22 | H11 | H12 | 120.0° | 120.0° |
| H13 | C | C1 | H19 | 40.3° | 38.5° |
| H13 | C | C1 | H20 | 161.7° | 84.9° |
| H14 | C | C1 | H19 | 81.5° | 161.1° |
| H14 | C | C1 | H20 | 39.9° | 37.8° |
| H21 | C19 | C18 | H22 | 0.2° | 0.0° |
