JHR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F08 | C07 | sing | 1.35Å | 1.36Å | |
| C09 | C07 | doub | 1.38Å | 1.38Å | Aromatic |
| C09 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C07 | C06 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C04 | doub | 1.38Å | 1.39Å | Aromatic |
| C06 | C05 | doub | 1.38Å | 1.39Å | Aromatic |
| C04 | C05 | sing | 1.38Å | 1.39Å | Aromatic |
| C04 | C03 | sing | 1.51Å | 1.52Å | |
| C03 | C02 | sing | 1.51Å | 1.52Å | |
| C02 | O01 | doub | 1.21Å | 1.19Å | |
| C02 | N11 | sing | 1.35Å | 1.45Å | |
| N11 | C12 | sing | 1.47Å | 1.44Å | |
| O23 | C13 | doub | 1.21Å | 1.18Å | |
| C12 | C13 | sing | 1.51Å | 1.51Å | |
| C12 | C24 | sing | 1.53Å | 1.53Å | |
| C35 | C34 | doub | 1.38Å | 1.39Å | Aromatic |
| C35 | C25 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | N14 | sing | 1.35Å | 1.44Å | |
| C34 | C28 | sing | 1.39Å | 1.38Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| N14 | C15 | sing | 1.46Å | 1.44Å | |
| C24 | C25 | sing | 1.51Å | 1.54Å | |
| C25 | C26 | doub | 1.38Å | 1.37Å | Aromatic |
| C15 | C16 | sing | 1.51Å | 1.52Å | |
| C28 | O29 | sing | 1.36Å | 1.40Å | |
| C28 | C27 | doub | 1.39Å | 1.38Å | Aromatic |
| O29 | P30 | sing | 1.61Å | 1.65Å | |
| C16 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | F20 | sing | 1.35Å | 1.37Å | |
| C19 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| O32 | P30 | doub | 1.48Å | 1.50Å | |
| C26 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| P30 | O31 | sing | 1.61Å | 1.51Å | |
| P30 | O33 | sing | 1.61Å | 1.52Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C17 | H4 | sing | 1.08Å | 1.08Å | |
| C21 | H5 | sing | 1.08Å | 1.08Å | |
| C22 | H6 | sing | 1.08Å | 1.08Å | |
| C24 | H7 | sing | 1.09Å | 1.10Å | |
| C24 | H8 | sing | 1.09Å | 1.10Å | |
| C26 | H9 | sing | 1.08Å | 1.08Å | |
| C03 | H10 | sing | 1.09Å | 1.10Å | |
| C03 | H11 | sing | 1.09Å | 1.10Å | |
| C05 | H12 | sing | 1.08Å | 1.08Å | |
| C06 | H13 | sing | 1.08Å | 1.08Å | |
| C09 | H14 | sing | 1.08Å | 1.08Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.08Å | 1.08Å | |
| C27 | H17 | sing | 1.08Å | 1.08Å | |
| C34 | H18 | sing | 1.08Å | 1.08Å | |
| C35 | H19 | sing | 1.08Å | 1.08Å | |
| N11 | H20 | sing | 0.97Å | 1.00Å | |
| N14 | H21 | sing | 0.97Å | 1.00Å | |
| O31 | H22 | sing | 0.97Å | 0.95Å | |
| O33 | H23 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F08 | C07 | C09 | 119.5° | 120.0° |
| F08 | C07 | C06 | 119.7° | 120.0° |
| C07 | C09 | C10 | 119.4° | 120.0° |
| C09 | C07 | C06 | 120.8° | 120.0° |
| C07 | C09 | H14 | 120.3° | 120.0° |
| C09 | C10 | C04 | 120.0° | 120.1° |
| C09 | C10 | H1 | 120.0° | 120.0° |
| C10 | C09 | H14 | 120.3° | 120.1° |
| C07 | C06 | C05 | 119.9° | 120.0° |
| C07 | C06 | H13 | 120.0° | 120.0° |
| C10 | C04 | C05 | 120.4° | 120.0° |
| C10 | C04 | C03 | 120.0° | 120.0° |
| C04 | C10 | H1 | 120.0° | 120.0° |
| C06 | C05 | C04 | 119.4° | 120.0° |
| C06 | C05 | H12 | 120.3° | 120.0° |
| C05 | C06 | H13 | 120.0° | 120.0° |
| C05 | C04 | C03 | 119.6° | 120.0° |
| C04 | C05 | H12 | 120.3° | 120.0° |
| C04 | C03 | C02 | 112.9° | 109.5° |
| C04 | C03 | H10 | 108.6° | 109.4° |
| C04 | C03 | H11 | 108.6° | 109.4° |
| C03 | C02 | O01 | 122.0° | 120.0° |
| C03 | C02 | N11 | 118.4° | 120.0° |
| C02 | C03 | H10 | 108.6° | 109.5° |
| C02 | C03 | H11 | 108.6° | 109.5° |
| O01 | C02 | N11 | 119.6° | 120.0° |
| C02 | N11 | C12 | 119.1° | 120.0° |
| C02 | N11 | H20 | 120.4° | 120.0° |
| N11 | C12 | C13 | 103.1° | 109.5° |
| N11 | C12 | C24 | 111.7° | 109.5° |
| N11 | C12 | H15 | 111.1° | 109.5° |
| C12 | N11 | H20 | 120.5° | 120.0° |
| O23 | C13 | C12 | 119.4° | 120.0° |
| O23 | C13 | N14 | 121.8° | 120.0° |
| C13 | C12 | C24 | 111.0° | 109.5° |
| C12 | C13 | N14 | 118.7° | 120.0° |
| C13 | C12 | H15 | 110.0° | 109.4° |
| C12 | C24 | C25 | 109.0° | 109.5° |
| C12 | C24 | H7 | 109.6° | 109.4° |
| C12 | C24 | H8 | 109.6° | 109.5° |
| C24 | C12 | H15 | 109.8° | 109.5° |
| C34 | C35 | C25 | 120.3° | 120.1° |
| C35 | C34 | C28 | 119.2° | 119.9° |
| C35 | C34 | H18 | 120.4° | 120.0° |
| C34 | C35 | H19 | 119.8° | 120.0° |
| C35 | C25 | C24 | 120.1° | 119.9° |
| C35 | C25 | C26 | 120.6° | 120.1° |
| C25 | C35 | H19 | 119.8° | 120.0° |
| C13 | N14 | C15 | 122.7° | 120.0° |
| C13 | N14 | H21 | 118.6° | 120.0° |
| C34 | C28 | O29 | 119.2° | 120.1° |
| C34 | C28 | C27 | 120.4° | 119.9° |
| C28 | C34 | H18 | 120.4° | 120.0° |
| C18 | C17 | C16 | 119.0° | 120.0° |
| C17 | C18 | C19 | 120.1° | 120.0° |
| C18 | C17 | H4 | 120.5° | 120.0° |
| C17 | C18 | H16 | 120.0° | 120.0° |
| C17 | C16 | C15 | 120.5° | 120.0° |
| C17 | C16 | C22 | 120.8° | 120.1° |
| C16 | C17 | H4 | 120.5° | 120.0° |
| C18 | C19 | F20 | 121.8° | 120.0° |
| C18 | C19 | C21 | 119.9° | 119.9° |
| C19 | C18 | H16 | 119.9° | 120.0° |
| N14 | C15 | C16 | 105.1° | 109.5° |
| N14 | C15 | H2 | 110.5° | 109.5° |
| N14 | C15 | H3 | 110.6° | 109.5° |
| C15 | N14 | H21 | 118.7° | 120.0° |
| C24 | C25 | C26 | 119.3° | 120.0° |
| C25 | C24 | H7 | 109.6° | 109.5° |
| C25 | C24 | H8 | 109.6° | 109.5° |
| C25 | C26 | C27 | 119.1° | 120.1° |
| C25 | C26 | H9 | 120.4° | 120.0° |
| C15 | C16 | C22 | 118.7° | 120.0° |
| C16 | C15 | H2 | 110.6° | 109.4° |
| C16 | C15 | H3 | 110.6° | 109.4° |
| O29 | C28 | C27 | 120.4° | 120.0° |
| C28 | O29 | P30 | 121.6° | 114.0° |
| C28 | C27 | C26 | 120.4° | 119.9° |
| C28 | C27 | H17 | 119.8° | 120.1° |
| O29 | P30 | O32 | 102.6° | 109.5° |
| O29 | P30 | O31 | 108.3° | 109.5° |
| O29 | P30 | O33 | 107.1° | 109.4° |
| C16 | C22 | C21 | 120.3° | 120.0° |
| C16 | C22 | H6 | 119.9° | 120.0° |
| F20 | C19 | C21 | 118.3° | 120.1° |
| C19 | C21 | C22 | 119.9° | 120.0° |
| C19 | C21 | H5 | 120.0° | 120.0° |
| O32 | P30 | O31 | 112.2° | 109.5° |
| O32 | P30 | O33 | 113.0° | 109.5° |
| C27 | C26 | H9 | 120.5° | 119.9° |
| C26 | C27 | H17 | 119.8° | 120.0° |
| C22 | C21 | H5 | 120.1° | 120.0° |
| C21 | C22 | H6 | 119.9° | 120.0° |
| O31 | P30 | O33 | 112.9° | 109.5° |
| P30 | O31 | H22 | 109.5° | 114.0° |
| P30 | O33 | H23 | 109.5° | 114.0° |
| H2 | C15 | H3 | 109.5° | 109.5° |
| H7 | C24 | H8 | 109.5° | 109.4° |
| H10 | C03 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F08 | C07 | C09 | C06 | 179.8° | 179.6° |
| F08 | C07 | C09 | C10 | 179.9° | 179.7° |
| F08 | C07 | C06 | C05 | 179.5° | 180.0° |
| F08 | C07 | C06 | H13 | 0.5° | 0.1° |
| F08 | C07 | C09 | H14 | 0.1° | 0.3° |
| C07 | C09 | C10 | H14 | 180.0° | 179.4° |
| C07 | C09 | C10 | C04 | 0.6° | 0.6° |
| C09 | C07 | C06 | C05 | 0.3° | 0.4° |
| C07 | C09 | C10 | H1 | 179.3° | 179.7° |
| C09 | C07 | C06 | H13 | 179.7° | 179.7° |
| C10 | C09 | C07 | C06 | 0.1° | 0.7° |
| C09 | C10 | C04 | H1 | 180.0° | 179.7° |
| C09 | C10 | C04 | C05 | 0.7° | 0.3° |
| C09 | C10 | C04 | C03 | 179.9° | 179.7° |
| C07 | C06 | C05 | H13 | 180.0° | 179.9° |
| C07 | C06 | C05 | C04 | 0.2° | 0.1° |
| C07 | C06 | C05 | H12 | 179.8° | 179.9° |
| C06 | C07 | C09 | H14 | 179.9° | 179.9° |
| C10 | C04 | C05 | C06 | 0.3° | 0.0° |
| C10 | C04 | C05 | C03 | 179.2° | 180.0° |
| C10 | C04 | C03 | C02 | 86.4° | 90.0° |
| C10 | C04 | C03 | H10 | 153.1° | 30.0° |
| C10 | C04 | C03 | H11 | 34.1° | 150.0° |
| C10 | C04 | C05 | H12 | 179.7° | 180.0° |
| C04 | C10 | C09 | H14 | 179.4° | 180.0° |
| C06 | C05 | C04 | H12 | 180.0° | 180.0° |
| C06 | C05 | C04 | C03 | 179.5° | 180.0° |
| C05 | C04 | C03 | C02 | 94.4° | 90.0° |
| C05 | C04 | C10 | H1 | 179.2° | 180.0° |
| C05 | C04 | C03 | H10 | 26.1° | 150.0° |
| C05 | C04 | C03 | H11 | 145.1° | 30.0° |
| C04 | C05 | C06 | H13 | 179.8° | 180.0° |
| C04 | C03 | C02 | H10 | 120.5° | 120.0° |
| C04 | C03 | C02 | H11 | 120.5° | 120.0° |
| C04 | C03 | C02 | O01 | 48.9° | 0.0° |
| C04 | C03 | C02 | N11 | 131.6° | 180.0° |
| C03 | C04 | C10 | H1 | 0.0° | 0.1° |
| C04 | C03 | H10 | H11 | 118.5° | 120.0° |
| C03 | C04 | C05 | H12 | 0.5° | 0.0° |
| C03 | C02 | O01 | N11 | 179.5° | 180.0° |
| C03 | C02 | N11 | C12 | 178.4° | 180.0° |
| C02 | C03 | H10 | H11 | 118.4° | 120.0° |
| C03 | C02 | N11 | H20 | 1.6° | 0.0° |
| O01 | C02 | N11 | C12 | 1.1° | 0.0° |
| O01 | C02 | C03 | H10 | 169.4° | 120.0° |
| O01 | C02 | C03 | H11 | 71.7° | 120.0° |
| O01 | C02 | N11 | H20 | 178.8° | 180.0° |
| C02 | N11 | C12 | H20 | 180.0° | 180.0° |
| C02 | N11 | C12 | C13 | 109.9° | 60.0° |
| C02 | N11 | C12 | C24 | 130.9° | 60.0° |
| N11 | C02 | C03 | H10 | 11.1° | 60.0° |
| N11 | C02 | C03 | H11 | 107.9° | 60.0° |
| C02 | N11 | C12 | H15 | 7.9° | 180.0° |
| N11 | C12 | C13 | O23 | 34.1° | 20.0° |
| N11 | C12 | C13 | C24 | 119.7° | 120.0° |
| N11 | C12 | C13 | H15 | 118.6° | 120.0° |
| N11 | C12 | C24 | H15 | 123.7° | 120.0° |
| N11 | C12 | C13 | N14 | 144.9° | 159.9° |
| N11 | C12 | C24 | C25 | 87.0° | 65.0° |
| N11 | C12 | C24 | H7 | 33.0° | 55.1° |
| N11 | C12 | C24 | H8 | 153.1° | 175.0° |
| O23 | C13 | C12 | N14 | 179.0° | 179.9° |
| O23 | C13 | C12 | C24 | 85.6° | 100.0° |
| O23 | C13 | N14 | C15 | 0.8° | 0.1° |
| O23 | C13 | C12 | H15 | 152.7° | 140.0° |
| O23 | C13 | N14 | H21 | 179.2° | 180.0° |
| C13 | C12 | C24 | H15 | 121.9° | 120.0° |
| C12 | C13 | N14 | C15 | 179.8° | 180.0° |
| C13 | C12 | C24 | C25 | 158.6° | 175.0° |
| C13 | C12 | C24 | H7 | 81.4° | 65.0° |
| C13 | C12 | C24 | H8 | 38.7° | 54.9° |
| C13 | C12 | N11 | H20 | 70.1° | 120.0° |
| C12 | C13 | N14 | H21 | 0.2° | 0.0° |
| C12 | C24 | C25 | C35 | 80.4° | 90.0° |
| C24 | C12 | C13 | N14 | 95.4° | 80.0° |
| C12 | C24 | C25 | H7 | 119.9° | 120.0° |
| C12 | C24 | C25 | H8 | 119.9° | 120.0° |
| C12 | C24 | C25 | C26 | 99.9° | 90.0° |
| C12 | C24 | H7 | H8 | 120.2° | 119.9° |
| C24 | C12 | N11 | H20 | 49.1° | 120.0° |
| C34 | C35 | C25 | H19 | 180.0° | 179.8° |
| C35 | C34 | C28 | H18 | 180.0° | 179.9° |
| C34 | C35 | C25 | C24 | 179.7° | 180.0° |
| C34 | C35 | C25 | C26 | 0.1° | 0.0° |
| C35 | C34 | C28 | O29 | 177.9° | 179.9° |
| C35 | C34 | C28 | C27 | 1.2° | 0.5° |
| C25 | C35 | C34 | C28 | 1.0° | 0.2° |
| C35 | C25 | C24 | C26 | 179.8° | 180.0° |
| C35 | C25 | C26 | C27 | 0.7° | 0.0° |
| C35 | C25 | C24 | H7 | 39.6° | 150.0° |
| C35 | C25 | C24 | H8 | 159.7° | 30.0° |
| C35 | C25 | C26 | H9 | 179.3° | 179.7° |
| C25 | C35 | C34 | H18 | 179.0° | 179.7° |
| C13 | N14 | C15 | H21 | 180.0° | 179.9° |
| C13 | N14 | C15 | C16 | 156.3° | 180.0° |
| C13 | N14 | C15 | H2 | 84.4° | 60.1° |
| C13 | N14 | C15 | H3 | 37.0° | 60.0° |
| N14 | C13 | C12 | H15 | 26.3° | 40.0° |
| C34 | C28 | O29 | C27 | 179.1° | 179.5° |
| C34 | C28 | O29 | P30 | 109.6° | 90.5° |
| C34 | C28 | C27 | C26 | 0.4° | 0.5° |
| C34 | C28 | C27 | H17 | 179.6° | 179.5° |
| C28 | C34 | C35 | H19 | 179.0° | 180.0° |
| C18 | C17 | C16 | H4 | 180.0° | 179.6° |
| C17 | C18 | C19 | H16 | 180.0° | 180.0° |
| C18 | C17 | C16 | C15 | 179.3° | 180.0° |
| C18 | C17 | C16 | C22 | 0.3° | 0.0° |
| C17 | C18 | C19 | F20 | 179.9° | 180.0° |
| C17 | C18 | C19 | C21 | 0.8° | 0.0° |
| C16 | C17 | C18 | C19 | 0.5° | 0.0° |
| C17 | C16 | C15 | N14 | 39.3° | 90.0° |
| C17 | C16 | C15 | C22 | 179.0° | 180.0° |
| C17 | C16 | C22 | C21 | 0.8° | 0.0° |
| C17 | C16 | C15 | H2 | 158.6° | 150.0° |
| C17 | C16 | C15 | H3 | 80.0° | 30.0° |
| C17 | C16 | C22 | H6 | 179.2° | 180.0° |
| C16 | C17 | C18 | H16 | 179.6° | 180.0° |
| C18 | C19 | F20 | C21 | 179.2° | 180.0° |
| C18 | C19 | C21 | C22 | 0.3° | 0.0° |
| C19 | C18 | C17 | H4 | 179.5° | 179.7° |
| C18 | C19 | C21 | H5 | 179.7° | 180.0° |
| N14 | C15 | C16 | H2 | 119.3° | 120.0° |
| N14 | C15 | C16 | H3 | 119.3° | 120.0° |
| N14 | C15 | C16 | C22 | 139.6° | 90.0° |
| N14 | C15 | H2 | H3 | 122.0° | 120.1° |
| C24 | C25 | C26 | C27 | 179.6° | 180.0° |
| C25 | C24 | H7 | H8 | 120.2° | 120.1° |
| C24 | C25 | C26 | H9 | 0.4° | 0.3° |
| C25 | C24 | C12 | H15 | 36.8° | 55.0° |
| C24 | C25 | C35 | H19 | 0.3° | 0.2° |
| C25 | C26 | C27 | C28 | 0.5° | 0.2° |
| C25 | C26 | C27 | H9 | 180.0° | 179.7° |
| C26 | C25 | C24 | H7 | 140.2° | 30.0° |
| C26 | C25 | C24 | H8 | 20.1° | 150.0° |
| C25 | C26 | C27 | H17 | 179.5° | 179.8° |
| C26 | C25 | C35 | H19 | 179.9° | 179.8° |
| C15 | C16 | C22 | C21 | 179.8° | 180.0° |
| C16 | C15 | H2 | H3 | 122.0° | 119.9° |
| C15 | C16 | C17 | H4 | 0.7° | 0.4° |
| C15 | C16 | C22 | H6 | 0.3° | 0.0° |
| C16 | C15 | N14 | H21 | 23.7° | 0.0° |
| C28 | O29 | P30 | O32 | 172.5° | 55.0° |
| O29 | C28 | C27 | C26 | 178.6° | 179.9° |
| C28 | O29 | P30 | O31 | 53.7° | 175.0° |
| C28 | O29 | P30 | O33 | 68.3° | 65.0° |
| O29 | C28 | C27 | H17 | 1.3° | 0.1° |
| O29 | C28 | C34 | H18 | 2.1° | 0.0° |
| C27 | C28 | O29 | P30 | 71.3° | 90.0° |
| C28 | C27 | C26 | H17 | 180.0° | 180.0° |
| C28 | C27 | C26 | H9 | 179.5° | 180.0° |
| C27 | C28 | C34 | H18 | 178.8° | 179.5° |
| O29 | P30 | O32 | O31 | 116.0° | 120.0° |
| O29 | P30 | O32 | O33 | 115.0° | 119.9° |
| O29 | P30 | O31 | O33 | 118.4° | 120.0° |
| O29 | P30 | O31 | H22 | 112.5° | 179.9° |
| O29 | P30 | O33 | H23 | 112.3° | 60.0° |
| C16 | C22 | C21 | C19 | 0.5° | 0.0° |
| C16 | C22 | C21 | H6 | 180.0° | 180.0° |
| C22 | C16 | C15 | H2 | 20.3° | 30.0° |
| C22 | C16 | C15 | H3 | 101.1° | 150.0° |
| C22 | C16 | C17 | H4 | 179.7° | 179.7° |
| C16 | C22 | C21 | H5 | 179.6° | 180.0° |
| F20 | C19 | C21 | C22 | 179.5° | 180.0° |
| F20 | C19 | C21 | H5 | 0.5° | 0.1° |
| F20 | C19 | C18 | H16 | 0.1° | 0.0° |
| C19 | C21 | C22 | H5 | 180.0° | 179.9° |
| C19 | C21 | C22 | H6 | 179.6° | 180.0° |
| C21 | C19 | C18 | H16 | 179.2° | 180.0° |
| O32 | P30 | O31 | O33 | 129.0° | 120.0° |
| O32 | P30 | O31 | H22 | 0.0° | 60.1° |
| O32 | P30 | O33 | H23 | 0.0° | 180.0° |
| O31 | P30 | O33 | H23 | 128.7° | 60.0° |
| O33 | P30 | O31 | H22 | 129.1° | 60.0° |
| H1 | C10 | C09 | H14 | 0.7° | 0.3° |
| H2 | C15 | N14 | H21 | 95.6° | 120.0° |
| H3 | C15 | N14 | H21 | 143.0° | 119.9° |
| H4 | C17 | C18 | H16 | 0.5° | 0.3° |
| H5 | C21 | C22 | H6 | 0.4° | 0.1° |
| H7 | C24 | C12 | H15 | 156.7° | 175.1° |
| H8 | C24 | C12 | H15 | 83.2° | 65.0° |
| H9 | C26 | C27 | H17 | 0.5° | 0.0° |
| H12 | C05 | C06 | H13 | 0.2° | 0.1° |
| H15 | C12 | N11 | H20 | 172.1° | 0.0° |
| H18 | C34 | C35 | H19 | 1.0° | 0.1° |
