RFS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O22 | C23 | sing | 1.44Å | 1.42Å | |
| O22 | C19 | sing | 1.37Å | 1.40Å | |
| C23 | O24 | sing | 1.44Å | 1.41Å | |
| C19 | C20 | doub | 1.38Å | 1.44Å | Aromatic |
| C19 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| O24 | C18 | sing | 1.36Å | 1.40Å | |
| C18 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
| C21 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C17 | C16 | sing | 1.39Å | 1.44Å | Aromatic |
| C16 | O15 | sing | 1.36Å | 1.43Å | |
| O15 | C14 | sing | 1.43Å | 1.50Å | |
| C14 | C05 | sing | 1.53Å | 1.55Å | |
| C04 | C05 | sing | 1.53Å | 1.54Å | |
| C04 | N03 | sing | 1.47Å | 1.49Å | |
| C05 | C06 | sing | 1.53Å | 1.50Å | |
| N03 | C02 | sing | 1.47Å | 1.49Å | |
| C06 | C07 | sing | 1.51Å | 1.60Å | |
| C06 | C01 | sing | 1.53Å | 1.49Å | |
| C12 | C07 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C07 | C08 | sing | 1.38Å | 1.46Å | Aromatic |
| C02 | C01 | sing | 1.53Å | 1.53Å | |
| C11 | C10 | doub | 1.38Å | 1.41Å | Aromatic |
| C08 | C09 | doub | 1.38Å | 1.33Å | Aromatic |
| C10 | C09 | sing | 1.38Å | 1.43Å | Aromatic |
| C10 | BR1 | sing | 1.89Å | 1.89Å | |
| C17 | H1 | sing | 1.08Å | 1.08Å | |
| C20 | H2 | sing | 1.08Å | 1.08Å | |
| C21 | H3 | sing | 1.08Å | 1.08Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C02 | H6 | sing | 1.09Å | 1.10Å | |
| C02 | H7 | sing | 1.09Å | 1.10Å | |
| C04 | H8 | sing | 1.09Å | 1.10Å | |
| C04 | H9 | sing | 1.09Å | 1.10Å | |
| C05 | H10 | sing | 1.09Å | 1.10Å | |
| C06 | H11 | sing | 1.09Å | 1.10Å | |
| C08 | H12 | sing | 1.08Å | 1.08Å | |
| C09 | H13 | sing | 1.08Å | 1.08Å | |
| C11 | H14 | sing | 1.08Å | 1.08Å | |
| C12 | H15 | sing | 1.08Å | 1.08Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C23 | H18 | sing | 1.09Å | 1.10Å | |
| C23 | H19 | sing | 1.09Å | 1.10Å | |
| N03 | H20 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C23 | O22 | C19 | 106.0° | 105.5° |
| O22 | C23 | O24 | 106.5° | 103.6° |
| O22 | C23 | H18 | 110.2° | 110.7° |
| O22 | C23 | H19 | 110.2° | 110.7° |
| O22 | C19 | C20 | 131.6° | 131.5° |
| O22 | C19 | C18 | 108.2° | 108.6° |
| C23 | O24 | C18 | 106.1° | 105.5° |
| O24 | C23 | H18 | 110.2° | 110.5° |
| O24 | C23 | H19 | 110.2° | 110.6° |
| C20 | C19 | C18 | 120.3° | 120.0° |
| C19 | C20 | C21 | 119.8° | 120.1° |
| C19 | C20 | H2 | 120.1° | 120.0° |
| C19 | C18 | O24 | 108.4° | 108.7° |
| C19 | C18 | C17 | 120.1° | 119.9° |
| C20 | C21 | C16 | 120.2° | 120.1° |
| C21 | C20 | H2 | 120.1° | 119.9° |
| C20 | C21 | H3 | 119.9° | 120.0° |
| O24 | C18 | C17 | 131.5° | 131.4° |
| C18 | C17 | C16 | 119.7° | 120.0° |
| C18 | C17 | H1 | 120.2° | 120.0° |
| C21 | C16 | C17 | 119.9° | 120.0° |
| C21 | C16 | O15 | 120.0° | 120.0° |
| C16 | C21 | H3 | 119.9° | 119.9° |
| C17 | C16 | O15 | 120.0° | 120.0° |
| C16 | C17 | H1 | 120.2° | 120.0° |
| C16 | O15 | C14 | 113.4° | 117.0° |
| O15 | C14 | C05 | 108.6° | 109.5° |
| O15 | C14 | H16 | 109.7° | 109.4° |
| O15 | C14 | H17 | 109.7° | 109.5° |
| C14 | C05 | C04 | 106.9° | 109.5° |
| C14 | C05 | C06 | 107.3° | 109.5° |
| C14 | C05 | H10 | 108.5° | 109.5° |
| C05 | C14 | H16 | 109.7° | 109.4° |
| C05 | C14 | H17 | 109.7° | 109.5° |
| C05 | C04 | N03 | 115.4° | 109.5° |
| C04 | C05 | C06 | 116.4° | 109.3° |
| C05 | C04 | H8 | 108.0° | 109.5° |
| C05 | C04 | H9 | 108.0° | 109.5° |
| C04 | C05 | H10 | 108.5° | 109.5° |
| C04 | N03 | C02 | 111.7° | 111.3° |
| N03 | C04 | H8 | 108.0° | 109.5° |
| N03 | C04 | H9 | 108.0° | 109.5° |
| C04 | N03 | H20 | 109.0° | 111.0° |
| C05 | C06 | C07 | 108.1° | 109.5° |
| C05 | C06 | C01 | 116.5° | 109.2° |
| C06 | C05 | H10 | 109.0° | 109.5° |
| C05 | C06 | H11 | 108.9° | 109.6° |
| N03 | C02 | C01 | 110.0° | 109.5° |
| N03 | C02 | H6 | 109.3° | 109.5° |
| N03 | C02 | H7 | 109.3° | 109.5° |
| C02 | N03 | H20 | 108.9° | 111.0° |
| C07 | C06 | C01 | 106.1° | 109.5° |
| C06 | C07 | C12 | 120.3° | 120.0° |
| C06 | C07 | C08 | 119.6° | 120.0° |
| C07 | C06 | H11 | 107.7° | 109.5° |
| C06 | C01 | C02 | 114.3° | 109.3° |
| C06 | C01 | H4 | 108.2° | 109.5° |
| C06 | C01 | H5 | 108.2° | 109.5° |
| C01 | C06 | H11 | 109.1° | 109.5° |
| C07 | C12 | C11 | 119.9° | 120.0° |
| C12 | C07 | C08 | 120.1° | 120.0° |
| C07 | C12 | H15 | 120.0° | 120.0° |
| C12 | C11 | C10 | 119.7° | 120.0° |
| C12 | C11 | H14 | 120.1° | 120.0° |
| C11 | C12 | H15 | 120.1° | 120.0° |
| C07 | C08 | C09 | 120.0° | 120.0° |
| C07 | C08 | H12 | 120.0° | 120.0° |
| C02 | C01 | H4 | 108.3° | 109.5° |
| C02 | C01 | H5 | 108.3° | 109.6° |
| C01 | C02 | H6 | 109.3° | 109.5° |
| C01 | C02 | H7 | 109.3° | 109.4° |
| C11 | C10 | C09 | 120.5° | 120.0° |
| C11 | C10 | BR1 | 120.0° | 120.0° |
| C10 | C11 | H14 | 120.2° | 120.0° |
| C08 | C09 | C10 | 119.8° | 119.9° |
| C09 | C08 | H12 | 120.0° | 120.0° |
| C08 | C09 | H13 | 120.1° | 120.0° |
| C09 | C10 | BR1 | 119.6° | 120.0° |
| C10 | C09 | H13 | 120.1° | 120.0° |
| H4 | C01 | H5 | 109.5° | 109.5° |
| H6 | C02 | H7 | 109.5° | 109.5° |
| H8 | C04 | H9 | 109.4° | 109.5° |
| H16 | C14 | H17 | 109.4° | 109.5° |
| H18 | C23 | H19 | 109.5° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O22 | C23 | O24 | H18 | 119.6° | 118.6° |
| O22 | C23 | O24 | H19 | 119.5° | 118.6° |
| C23 | O22 | C19 | C20 | 166.7° | 162.7° |
| C23 | O22 | C19 | C18 | 13.2° | 17.6° |
| O22 | C23 | O24 | C18 | 21.4° | 27.2° |
| O22 | C23 | H18 | H19 | 121.3° | 123.0° |
| C19 | O22 | C23 | O24 | 21.4° | 27.3° |
| O22 | C19 | C20 | C18 | 180.0° | 179.7° |
| O22 | C19 | C20 | C21 | 179.9° | 180.0° |
| O22 | C19 | C18 | O24 | 0.0° | 0.2° |
| O22 | C19 | C18 | C17 | 179.9° | 179.8° |
| O22 | C19 | C20 | H2 | 0.1° | 0.6° |
| C19 | O22 | C23 | H18 | 98.1° | 91.2° |
| C19 | O22 | C23 | H19 | 141.0° | 145.9° |
| C23 | O24 | C18 | C19 | 13.4° | 17.2° |
| C23 | O24 | C18 | C17 | 166.7° | 162.8° |
| O24 | C23 | H18 | H19 | 121.4° | 122.7° |
| C19 | C20 | C21 | H2 | 180.0° | 179.4° |
| C20 | C19 | C18 | O24 | 180.0° | 180.0° |
| C20 | C19 | C18 | C17 | 0.1° | 0.1° |
| C19 | C20 | C21 | C16 | 0.3° | 0.6° |
| C19 | C20 | C21 | H3 | 179.7° | 179.4° |
| C18 | C19 | C20 | C21 | 0.0° | 0.4° |
| C19 | C18 | O24 | C17 | 179.9° | 180.0° |
| C19 | C18 | C17 | C16 | 0.0° | 0.0° |
| C19 | C18 | C17 | H1 | 180.0° | 179.7° |
| C18 | C19 | C20 | H2 | 179.9° | 179.7° |
| C20 | C21 | C16 | H3 | 180.0° | 180.0° |
| C20 | C21 | C16 | C17 | 0.4° | 0.6° |
| C20 | C21 | C16 | O15 | 179.9° | 179.4° |
| O24 | C18 | C17 | C16 | 179.9° | 180.0° |
| O24 | C18 | C17 | H1 | 0.1° | 0.3° |
| C18 | O24 | C23 | H18 | 98.1° | 91.4° |
| C18 | O24 | C23 | H19 | 140.9° | 145.9° |
| C18 | C17 | C16 | C21 | 0.2° | 0.3° |
| C18 | C17 | C16 | H1 | 180.0° | 179.7° |
| C18 | C17 | C16 | O15 | 179.8° | 179.7° |
| C21 | C16 | C17 | O15 | 179.6° | 180.0° |
| C21 | C16 | O15 | C14 | 105.7° | 0.0° |
| C21 | C16 | C17 | H1 | 179.7° | 180.0° |
| C16 | C21 | C20 | H2 | 179.7° | 180.0° |
| C17 | C16 | O15 | C14 | 74.7° | 180.0° |
| C17 | C16 | C21 | H3 | 179.6° | 179.4° |
| C16 | O15 | C14 | C05 | 164.1° | 180.0° |
| O15 | C16 | C17 | H1 | 0.2° | 0.0° |
| O15 | C16 | C21 | H3 | 0.1° | 0.6° |
| C16 | O15 | C14 | H16 | 76.0° | 60.0° |
| C16 | O15 | C14 | H17 | 44.2° | 60.0° |
| O15 | C14 | C05 | H16 | 119.9° | 120.0° |
| O15 | C14 | C05 | H17 | 119.9° | 120.0° |
| O15 | C14 | C05 | C04 | 119.4° | 65.0° |
| O15 | C14 | C05 | C06 | 115.1° | 175.2° |
| O15 | C14 | C05 | H10 | 2.6° | 55.1° |
| O15 | C14 | H16 | H17 | 120.4° | 120.0° |
| C14 | C05 | C04 | C06 | 119.8° | 120.0° |
| C14 | C05 | C04 | H10 | 116.8° | 120.1° |
| C14 | C05 | C04 | N03 | 138.1° | 179.1° |
| C14 | C05 | C06 | H10 | 117.3° | 120.1° |
| C14 | C05 | C06 | C07 | 87.1° | 62.5° |
| C14 | C05 | C06 | C01 | 153.6° | 177.6° |
| C14 | C05 | C04 | H8 | 17.2° | 59.1° |
| C14 | C05 | C04 | H9 | 101.1° | 60.9° |
| C14 | C05 | C06 | H11 | 29.7° | 57.7° |
| C05 | C14 | H16 | H17 | 120.4° | 120.0° |
| C05 | C04 | N03 | H8 | 120.9° | 120.0° |
| C05 | C04 | N03 | H9 | 120.9° | 120.0° |
| C04 | C05 | C06 | H10 | 123.1° | 120.0° |
| C05 | C04 | N03 | C02 | 30.5° | 61.8° |
| C04 | C05 | C06 | C07 | 153.4° | 177.5° |
| C04 | C05 | C06 | C01 | 34.0° | 57.6° |
| C05 | C04 | H8 | H9 | 117.3° | 120.0° |
| C04 | C05 | C06 | H11 | 89.9° | 62.3° |
| C04 | C05 | C14 | H16 | 120.7° | 55.0° |
| C04 | C05 | C14 | H17 | 0.5° | 175.0° |
| C05 | C04 | N03 | H20 | 89.9° | 174.1° |
| N03 | C04 | C05 | C06 | 18.3° | 59.2° |
| C04 | N03 | C02 | H20 | 120.4° | 124.1° |
| C04 | N03 | C02 | C01 | 64.3° | 61.8° |
| C04 | N03 | C02 | H6 | 175.6° | 178.2° |
| C04 | N03 | C02 | H7 | 55.8° | 58.2° |
| N03 | C04 | H8 | H9 | 117.3° | 120.0° |
| N03 | C04 | C05 | H10 | 105.1° | 60.8° |
| C05 | C06 | C07 | C01 | 125.7° | 119.7° |
| C05 | C06 | C07 | H11 | 117.6° | 120.2° |
| C05 | C06 | C01 | H11 | 123.8° | 120.0° |
| C05 | C06 | C07 | C12 | 19.6° | 60.5° |
| C05 | C06 | C07 | C08 | 161.1° | 120.0° |
| C05 | C06 | C01 | C02 | 0.5° | 57.7° |
| C05 | C06 | C01 | H4 | 120.2° | 177.6° |
| C05 | C06 | C01 | H5 | 121.2° | 62.4° |
| C06 | C05 | C04 | H8 | 102.6° | 60.8° |
| C06 | C05 | C04 | H9 | 139.1° | 179.1° |
| C06 | C05 | C14 | H16 | 4.8° | 64.8° |
| C06 | C05 | C14 | H17 | 125.1° | 55.2° |
| N03 | C02 | C01 | C06 | 48.3° | 59.1° |
| N03 | C02 | C01 | H6 | 120.1° | 120.0° |
| N03 | C02 | C01 | H7 | 120.1° | 120.0° |
| N03 | C02 | C01 | H4 | 169.0° | 179.1° |
| N03 | C02 | C01 | H5 | 72.4° | 60.8° |
| N03 | C02 | H6 | H7 | 119.8° | 120.0° |
| C02 | N03 | C04 | H8 | 151.3° | 58.2° |
| C02 | N03 | C04 | H9 | 90.4° | 178.2° |
| C07 | C06 | C01 | H11 | 115.8° | 120.1° |
| C06 | C07 | C12 | C08 | 179.3° | 179.5° |
| C06 | C07 | C12 | C11 | 179.7° | 179.8° |
| C07 | C06 | C01 | C02 | 120.9° | 177.6° |
| C06 | C07 | C08 | C09 | 179.7° | 180.0° |
| C07 | C06 | C01 | H4 | 0.2° | 62.4° |
| C07 | C06 | C01 | H5 | 118.3° | 57.6° |
| C07 | C06 | C05 | H10 | 30.2° | 57.6° |
| C06 | C07 | C08 | H12 | 0.3° | 0.0° |
| C06 | C07 | C12 | H15 | 0.3° | 0.6° |
| C01 | C06 | C07 | C12 | 106.1° | 59.2° |
| C01 | C06 | C07 | C08 | 73.2° | 120.3° |
| C06 | C01 | C02 | H4 | 120.7° | 120.0° |
| C06 | C01 | C02 | H5 | 120.7° | 119.9° |
| C06 | C01 | H4 | H5 | 117.8° | 120.0° |
| C06 | C01 | C02 | H6 | 168.4° | 179.2° |
| C06 | C01 | C02 | H7 | 71.8° | 60.8° |
| C01 | C06 | C05 | H10 | 89.1° | 62.3° |
| C07 | C12 | C11 | H15 | 180.0° | 179.7° |
| C07 | C12 | C11 | C10 | 0.3° | 0.0° |
| C12 | C07 | C08 | C09 | 0.4° | 0.5° |
| C12 | C07 | C06 | H11 | 137.2° | 179.3° |
| C12 | C07 | C08 | H12 | 179.6° | 179.5° |
| C07 | C12 | C11 | H14 | 179.7° | 180.0° |
| C11 | C12 | C07 | C08 | 0.4° | 0.3° |
| C12 | C11 | C10 | H14 | 180.0° | 179.9° |
| C12 | C11 | C10 | C09 | 0.0° | 0.0° |
| C12 | C11 | C10 | BR1 | 179.9° | 179.8° |
| C07 | C08 | C09 | H12 | 180.0° | 180.0° |
| C07 | C08 | C09 | C10 | 0.1° | 0.5° |
| C08 | C07 | C06 | H11 | 43.5° | 0.2° |
| C07 | C08 | C09 | H13 | 179.9° | 179.5° |
| C08 | C07 | C12 | H15 | 179.6° | 179.9° |
| C02 | C01 | H4 | H5 | 117.8° | 120.2° |
| C01 | C02 | H6 | H7 | 119.8° | 120.0° |
| C02 | C01 | C06 | H11 | 123.3° | 62.3° |
| C01 | C02 | N03 | H20 | 56.0° | 174.2° |
| C11 | C10 | C09 | C08 | 0.0° | 0.2° |
| C11 | C10 | C09 | BR1 | 179.9° | 179.7° |
| C11 | C10 | C09 | H13 | 179.9° | 179.7° |
| C10 | C11 | C12 | H15 | 179.7° | 179.7° |
| C08 | C09 | C10 | H13 | 180.0° | 180.0° |
| C08 | C09 | C10 | BR1 | 179.9° | 180.0° |
| C10 | C09 | C08 | H12 | 179.8° | 179.5° |
| C09 | C10 | C11 | H14 | 180.0° | 180.0° |
| BR1 | C10 | C09 | H13 | 0.1° | 0.0° |
| BR1 | C10 | C11 | H14 | 0.1° | 0.3° |
| H2 | C20 | C21 | H3 | 0.3° | 0.0° |
| H4 | C01 | C02 | H6 | 70.9° | 60.9° |
| H4 | C01 | C02 | H7 | 48.9° | 59.1° |
| H4 | C01 | C06 | H11 | 116.0° | 57.7° |
| H5 | C01 | C02 | H6 | 47.7° | 59.2° |
| H5 | C01 | C02 | H7 | 167.5° | 179.2° |
| H5 | C01 | C06 | H11 | 2.6° | 177.7° |
| H6 | C02 | N03 | H20 | 64.0° | 54.2° |
| H7 | C02 | N03 | H20 | 176.1° | 65.9° |
| H8 | C04 | C05 | H10 | 134.0° | 179.2° |
| H8 | C04 | N03 | H20 | 31.0° | 65.9° |
| H9 | C04 | C05 | H10 | 15.7° | 59.2° |
| H9 | C04 | N03 | H20 | 149.3° | 54.2° |
| H10 | C05 | C06 | H11 | 147.0° | 177.8° |
| H10 | C05 | C14 | H16 | 122.5° | 175.1° |
| H10 | C05 | C14 | H17 | 117.3° | 64.9° |
| H12 | C08 | C09 | H13 | 0.1° | 0.5° |
| H14 | C11 | C12 | H15 | 0.3° | 0.3° |
