R0J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C17 | sing | 1.53Å | 1.53Å | |
| C16 | C15 | sing | 1.53Å | 1.54Å | |
| O13 | C12 | doub | 1.22Å | 1.19Å | |
| C17 | C15 | sing | 1.53Å | 1.54Å | |
| C15 | N14 | sing | 1.47Å | 1.48Å | |
| C12 | N14 | sing | 1.35Å | 1.44Å | |
| C12 | N11 | sing | 1.35Å | 1.44Å | |
| F03 | C02 | sing | 1.40Å | 1.37Å | |
| N14 | C18 | sing | 1.39Å | 1.48Å | |
| C10 | N11 | sing | 1.46Å | 1.48Å | |
| C10 | C09 | sing | 1.51Å | 1.55Å | |
| F04 | C02 | sing | 1.40Å | 1.37Å | |
| N11 | C23 | sing | 1.39Å | 1.48Å | |
| C07 | C06 | sing | 1.53Å | 1.56Å | |
| C07 | N08 | sing | 1.47Å | 1.49Å | |
| C05 | C02 | sing | 1.53Å | 1.55Å | |
| C05 | C06 | sing | 1.53Å | 1.55Å | |
| C02 | F01 | sing | 1.40Å | 1.37Å | |
| C18 | C23 | doub | 1.40Å | 1.41Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.42Å | Aromatic |
| C09 | N08 | sing | 1.36Å | 1.35Å | Aromatic |
| C09 | N24 | doub | 1.30Å | 1.34Å | Aromatic |
| N08 | C31 | sing | 1.38Å | 1.37Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.41Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.41Å | Aromatic |
| N24 | C25 | sing | 1.36Å | 1.38Å | Aromatic |
| C31 | C25 | doub | 1.41Å | 1.37Å | Aromatic |
| C31 | C30 | sing | 1.39Å | 1.43Å | Aromatic |
| C22 | N21 | doub | 1.32Å | 1.33Å | Aromatic |
| C25 | N26 | sing | 1.33Å | 1.37Å | Aromatic |
| C30 | C29 | doub | 1.38Å | 1.40Å | Aromatic |
| C20 | N21 | sing | 1.32Å | 1.35Å | Aromatic |
| N26 | C27 | doub | 1.32Å | 1.33Å | Aromatic |
| C29 | C27 | sing | 1.39Å | 1.40Å | Aromatic |
| C27 | CL28 | sing | 1.74Å | 1.79Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C17 | H4 | sing | 1.09Å | 1.10Å | |
| C17 | H5 | sing | 1.09Å | 1.10Å | |
| C20 | H6 | sing | 1.08Å | 1.08Å | |
| C22 | H7 | sing | 1.08Å | 1.08Å | |
| C05 | H8 | sing | 1.09Å | 1.10Å | |
| C05 | H9 | sing | 1.09Å | 1.10Å | |
| C06 | H10 | sing | 1.09Å | 1.10Å | |
| C06 | H11 | sing | 1.09Å | 1.10Å | |
| C07 | H12 | sing | 1.09Å | 1.10Å | |
| C07 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.08Å | 1.08Å | |
| C29 | H17 | sing | 1.08Å | 1.08Å | |
| C30 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | C16 | C15 | 60.2° | 60.0° |
| C16 | C17 | C15 | 60.3° | 60.0° |
| C16 | C17 | H4 | 119.9° | 117.5° |
| C16 | C17 | H5 | 120.0° | 117.5° |
| C17 | C16 | H14 | 120.0° | 117.5° |
| C17 | C16 | H15 | 120.0° | 117.5° |
| C16 | C15 | C17 | 59.6° | 60.0° |
| C16 | C15 | N14 | 118.7° | 117.5° |
| C16 | C15 | H3 | 108.8° | 117.5° |
| C15 | C16 | H14 | 120.0° | 117.5° |
| C15 | C16 | H15 | 120.0° | 117.5° |
| O13 | C12 | N14 | 126.3° | 125.2° |
| O13 | C12 | N11 | 125.9° | 125.1° |
| C17 | C15 | N14 | 138.9° | 117.5° |
| C17 | C15 | H3 | 108.9° | 117.5° |
| C15 | C17 | H4 | 120.0° | 117.5° |
| C15 | C17 | H5 | 120.0° | 117.4° |
| C15 | N14 | C12 | 125.8° | 125.8° |
| C15 | N14 | C18 | 126.5° | 125.8° |
| N14 | C15 | H3 | 109.6° | 115.5° |
| N14 | C12 | N11 | 107.7° | 109.7° |
| C12 | N14 | C18 | 107.8° | 108.4° |
| C12 | N11 | C10 | 126.3° | 125.9° |
| C12 | N11 | C23 | 108.4° | 108.3° |
| F03 | C02 | F04 | 109.8° | 109.4° |
| F03 | C02 | C05 | 109.2° | 109.5° |
| F03 | C02 | F01 | 109.6° | 109.5° |
| N14 | C18 | C23 | 108.2° | 106.9° |
| N14 | C18 | C19 | 134.0° | 134.5° |
| N11 | C10 | C09 | 110.1° | 109.5° |
| C10 | N11 | C23 | 125.3° | 125.9° |
| N11 | C10 | H1 | 109.3° | 109.5° |
| N11 | C10 | H2 | 109.3° | 109.4° |
| C10 | C09 | N08 | 126.3° | 125.0° |
| C10 | C09 | N24 | 125.2° | 124.9° |
| C09 | C10 | H1 | 109.3° | 109.5° |
| C09 | C10 | H2 | 109.3° | 109.5° |
| F04 | C02 | C05 | 108.8° | 109.5° |
| F04 | C02 | F01 | 109.2° | 109.5° |
| N11 | C23 | C18 | 107.8° | 106.7° |
| N11 | C23 | C22 | 132.6° | 134.2° |
| C06 | C07 | N08 | 112.7° | 109.5° |
| C07 | C06 | C05 | 112.5° | 109.5° |
| C07 | C06 | H10 | 108.7° | 109.5° |
| C07 | C06 | H11 | 108.7° | 109.5° |
| C06 | C07 | H12 | 108.7° | 109.5° |
| C06 | C07 | H13 | 108.6° | 109.5° |
| C07 | N08 | C09 | 125.5° | 126.4° |
| C07 | N08 | C31 | 126.0° | 126.4° |
| N08 | C07 | H12 | 108.7° | 109.5° |
| N08 | C07 | H13 | 108.7° | 109.4° |
| C02 | C05 | C06 | 113.6° | 109.5° |
| C05 | C02 | F01 | 110.2° | 109.4° |
| C02 | C05 | H8 | 108.4° | 109.5° |
| C02 | C05 | H9 | 108.4° | 109.5° |
| C06 | C05 | H8 | 108.4° | 109.5° |
| C06 | C05 | H9 | 108.4° | 109.5° |
| C05 | C06 | H10 | 108.7° | 109.5° |
| C05 | C06 | H11 | 108.7° | 109.5° |
| C23 | C18 | C19 | 117.8° | 118.6° |
| C18 | C23 | C22 | 119.6° | 119.1° |
| C18 | C19 | C20 | 119.5° | 118.8° |
| C18 | C19 | H16 | 120.2° | 120.6° |
| N08 | C09 | N24 | 108.5° | 110.1° |
| C09 | N08 | C31 | 108.5° | 107.2° |
| C09 | N24 | C25 | 108.7° | 109.7° |
| N08 | C31 | C25 | 107.3° | 106.2° |
| N08 | C31 | C30 | 133.1° | 134.3° |
| C23 | C22 | N21 | 120.7° | 120.4° |
| C23 | C22 | H7 | 119.6° | 119.8° |
| C19 | C20 | N21 | 120.7° | 121.1° |
| C19 | C20 | H6 | 119.6° | 119.4° |
| C20 | C19 | H16 | 120.3° | 120.6° |
| N24 | C25 | C31 | 107.1° | 106.8° |
| N24 | C25 | N26 | 131.3° | 133.3° |
| C25 | C31 | C30 | 119.7° | 119.5° |
| C31 | C25 | N26 | 121.6° | 119.9° |
| C31 | C30 | C29 | 116.9° | 118.2° |
| C31 | C30 | H18 | 121.6° | 120.9° |
| C22 | N21 | C20 | 121.7° | 122.1° |
| N21 | C22 | H7 | 119.6° | 119.8° |
| C25 | N26 | C27 | 120.3° | 121.5° |
| C30 | C29 | C27 | 120.2° | 119.4° |
| C30 | C29 | H17 | 119.9° | 120.3° |
| C29 | C30 | H18 | 121.5° | 120.9° |
| N21 | C20 | H6 | 119.6° | 119.5° |
| N26 | C27 | C29 | 121.3° | 121.4° |
| N26 | C27 | CL28 | 120.0° | 119.4° |
| C29 | C27 | CL28 | 118.7° | 119.3° |
| C27 | C29 | H17 | 119.9° | 120.3° |
| H1 | C10 | H2 | 109.5° | 109.5° |
| H4 | C17 | H5 | 109.5° | 115.6° |
| H8 | C05 | H9 | 109.5° | 109.4° |
| H10 | C06 | H11 | 109.4° | 109.4° |
| H12 | C07 | H13 | 109.4° | 109.5° |
| H14 | C16 | H15 | 109.5° | 115.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | C16 | C15 | H14 | 109.5° | 107.5° |
| C17 | C16 | C15 | H15 | 109.5° | 107.5° |
| C16 | C17 | C15 | H4 | 109.5° | 107.5° |
| C16 | C17 | C15 | H5 | 109.6° | 107.5° |
| C17 | C16 | C15 | N14 | 132.5° | 107.5° |
| C17 | C16 | C15 | H3 | 101.3° | 107.5° |
| C16 | C17 | H4 | H5 | 144.6° | 145.8° |
| C17 | C16 | H14 | H15 | 144.7° | 145.6° |
| C16 | C15 | N14 | H3 | 125.9° | 145.7° |
| C16 | C15 | N14 | C12 | 44.3° | 8.7° |
| C16 | C15 | N14 | C18 | 135.9° | 169.8° |
| C15 | C16 | H14 | H15 | 144.7° | 145.8° |
| O13 | C12 | N14 | C15 | 0.1° | 0.1° |
| O13 | C12 | N14 | N11 | 179.8° | 180.0° |
| O13 | C12 | N14 | C18 | 179.7° | 178.8° |
| O13 | C12 | N11 | C10 | 0.1° | 0.8° |
| O13 | C12 | N11 | C23 | 179.8° | 179.2° |
| C17 | C15 | N14 | H3 | 158.6° | 145.6° |
| C17 | C15 | N14 | C12 | 119.9° | 60.0° |
| C17 | C15 | N14 | C18 | 60.3° | 121.5° |
| C15 | C17 | H4 | H5 | 144.6° | 145.6° |
| C15 | N14 | C12 | C18 | 179.8° | 178.7° |
| C15 | N14 | C12 | N11 | 179.9° | 180.0° |
| C15 | N14 | C18 | C23 | 179.9° | 180.0° |
| C15 | N14 | C18 | C19 | 0.3° | 1.0° |
| N14 | C15 | C17 | H4 | 150.4° | 0.0° |
| N14 | C15 | C17 | H5 | 9.5° | 145.0° |
| N14 | C15 | C16 | H14 | 23.0° | 145.0° |
| N14 | C15 | C16 | H15 | 118.0° | 0.1° |
| N14 | C12 | N11 | C10 | 179.9° | 179.2° |
| N14 | C12 | N11 | C23 | 0.0° | 0.8° |
| C12 | N14 | C18 | C23 | 0.1° | 1.3° |
| C12 | N14 | C18 | C19 | 179.9° | 179.7° |
| C12 | N14 | C15 | H3 | 81.5° | 154.4° |
| N11 | C12 | N14 | C18 | 0.1° | 1.3° |
| C12 | N11 | C10 | C23 | 179.9° | 179.9° |
| C12 | N11 | C10 | C09 | 115.2° | 95.5° |
| C12 | N11 | C23 | C18 | 0.1° | 0.0° |
| C12 | N11 | C23 | C22 | 179.9° | 179.1° |
| C12 | N11 | C10 | H1 | 124.8° | 144.5° |
| C12 | N11 | C10 | H2 | 4.9° | 24.5° |
| F03 | C02 | F04 | C05 | 119.5° | 120.0° |
| F03 | C02 | F04 | F01 | 120.2° | 120.0° |
| F03 | C02 | C05 | F01 | 120.5° | 120.0° |
| F03 | C02 | C05 | C06 | 77.6° | 180.0° |
| F03 | C02 | C05 | H8 | 161.8° | 60.0° |
| F03 | C02 | C05 | H9 | 43.0° | 60.0° |
| N14 | C18 | C23 | N11 | 0.1° | 0.8° |
| N14 | C18 | C23 | C19 | 179.8° | 179.2° |
| N14 | C18 | C23 | C22 | 180.0° | 180.0° |
| N14 | C18 | C19 | C20 | 179.7° | 179.5° |
| C18 | N14 | C15 | H3 | 98.3° | 24.1° |
| N14 | C18 | C19 | H16 | 0.3° | 0.5° |
| N11 | C10 | C09 | H1 | 120.1° | 120.0° |
| N11 | C10 | C09 | H2 | 120.1° | 120.0° |
| C10 | N11 | C23 | C18 | 179.8° | 180.0° |
| N11 | C10 | C09 | N08 | 62.4° | 96.2° |
| N11 | C10 | C09 | N24 | 117.5° | 84.2° |
| C10 | N11 | C23 | C22 | 0.0° | 0.9° |
| N11 | C10 | H1 | H2 | 119.8° | 120.0° |
| C09 | C10 | N11 | C23 | 64.8° | 84.4° |
| C10 | C09 | N08 | C07 | 0.4° | 0.1° |
| C10 | C09 | N08 | N24 | 179.8° | 179.7° |
| C10 | C09 | N08 | C31 | 179.7° | 180.0° |
| C10 | C09 | N24 | C25 | 179.6° | 180.0° |
| C09 | C10 | H1 | H2 | 119.7° | 120.0° |
| F04 | C02 | C05 | F01 | 119.7° | 120.0° |
| F04 | C02 | C05 | C06 | 162.6° | 60.0° |
| F04 | C02 | C05 | H8 | 41.9° | 60.0° |
| F04 | C02 | C05 | H9 | 76.8° | 179.9° |
| N11 | C23 | C18 | C22 | 179.9° | 179.3° |
| N11 | C23 | C18 | C19 | 180.0° | 180.0° |
| N11 | C23 | C22 | N21 | 179.9° | 179.5° |
| C23 | N11 | C10 | H1 | 55.3° | 35.6° |
| C23 | N11 | C10 | H2 | 175.2° | 155.5° |
| N11 | C23 | C22 | H7 | 0.1° | 0.5° |
| C06 | C07 | N08 | H12 | 120.5° | 120.0° |
| C06 | C07 | N08 | H13 | 120.5° | 120.0° |
| C07 | C06 | C05 | C02 | 141.3° | 180.0° |
| C07 | C06 | C05 | H10 | 120.5° | 120.0° |
| C07 | C06 | C05 | H11 | 120.5° | 120.0° |
| C06 | C07 | N08 | C09 | 120.6° | 95.1° |
| C06 | C07 | N08 | C31 | 60.2° | 84.9° |
| C07 | C06 | C05 | H8 | 98.1° | 60.0° |
| C07 | C06 | C05 | H9 | 20.6° | 59.9° |
| C07 | C06 | H10 | H11 | 118.7° | 120.0° |
| C06 | C07 | H12 | H13 | 118.5° | 120.0° |
| N08 | C07 | C06 | C05 | 132.0° | 180.0° |
| C07 | N08 | C09 | C31 | 179.3° | 180.0° |
| C07 | N08 | C09 | N24 | 179.8° | 179.7° |
| C07 | N08 | C31 | C25 | 179.5° | 179.9° |
| C07 | N08 | C31 | C30 | 0.2° | 0.1° |
| N08 | C07 | C06 | H10 | 11.5° | 60.0° |
| N08 | C07 | C06 | H11 | 107.6° | 60.0° |
| N08 | C07 | H12 | H13 | 118.5° | 120.0° |
| C02 | C05 | C06 | H8 | 120.6° | 120.0° |
| C02 | C05 | C06 | H9 | 120.6° | 120.1° |
| C02 | C05 | H8 | H9 | 118.1° | 120.0° |
| C02 | C05 | C06 | H10 | 98.3° | 60.0° |
| C02 | C05 | C06 | H11 | 20.8° | 60.0° |
| C06 | C05 | C02 | F01 | 42.9° | 60.0° |
| C06 | C05 | H8 | H9 | 118.1° | 120.0° |
| C05 | C06 | H10 | H11 | 118.6° | 120.0° |
| C05 | C06 | C07 | H12 | 11.5° | 60.0° |
| C05 | C06 | C07 | H13 | 107.5° | 60.0° |
| F01 | C02 | C05 | H8 | 77.8° | 180.0° |
| F01 | C02 | C05 | H9 | 163.5° | 60.0° |
| C23 | C18 | C19 | C20 | 0.1° | 0.5° |
| C18 | C23 | C22 | N21 | 0.3° | 0.5° |
| C18 | C23 | C22 | H7 | 179.8° | 179.5° |
| C23 | C18 | C19 | H16 | 179.9° | 179.5° |
| C19 | C18 | C23 | C22 | 0.2° | 0.7° |
| C18 | C19 | C20 | H16 | 180.0° | 179.9° |
| C18 | C19 | C20 | N21 | 0.2° | 0.0° |
| C18 | C19 | C20 | H6 | 179.7° | 179.8° |
| N08 | C09 | N24 | C25 | 0.6° | 0.4° |
| C09 | N08 | C31 | C25 | 0.2° | 0.1° |
| C09 | N08 | C31 | C30 | 179.5° | 179.8° |
| N08 | C09 | C10 | H1 | 177.6° | 143.8° |
| N08 | C09 | C10 | H2 | 57.7° | 23.8° |
| C09 | N08 | C07 | H12 | 0.1° | 24.9° |
| C09 | N08 | C07 | H13 | 118.9° | 144.9° |
| N24 | C09 | N08 | C31 | 0.5° | 0.3° |
| C09 | N24 | C25 | C31 | 0.4° | 0.3° |
| C09 | N24 | C25 | N26 | 179.9° | 179.9° |
| N24 | C09 | C10 | H1 | 2.6° | 35.8° |
| N24 | C09 | C10 | H2 | 122.4° | 155.8° |
| N08 | C31 | C25 | N24 | 0.2° | 0.1° |
| N08 | C31 | C25 | C30 | 179.7° | 180.0° |
| N08 | C31 | C25 | N26 | 179.8° | 179.9° |
| N08 | C31 | C30 | C29 | 179.8° | 180.0° |
| C31 | N08 | C07 | H12 | 179.3° | 155.1° |
| C31 | N08 | C07 | H13 | 60.3° | 35.1° |
| N08 | C31 | C30 | H18 | 0.2° | 0.0° |
| C23 | C22 | N21 | H7 | 180.0° | 180.0° |
| C23 | C22 | N21 | C20 | 0.1° | 0.1° |
| C19 | C20 | N21 | C22 | 0.2° | 0.2° |
| C19 | C20 | N21 | H6 | 180.0° | 179.8° |
| N24 | C25 | C31 | N26 | 179.7° | 179.9° |
| N24 | C25 | C31 | C30 | 179.9° | 180.0° |
| N24 | C25 | N26 | C27 | 179.7° | 179.9° |
| C25 | C31 | C30 | C29 | 0.5° | 0.1° |
| C31 | C25 | N26 | C27 | 0.2° | 0.1° |
| C25 | C31 | C30 | H18 | 179.4° | 180.0° |
| C30 | C31 | C25 | N26 | 0.5° | 0.1° |
| C31 | C30 | C29 | H18 | 180.0° | 180.0° |
| C31 | C30 | C29 | C27 | 0.3° | 0.1° |
| C31 | C30 | C29 | H17 | 179.7° | 179.9° |
| C22 | N21 | C20 | H6 | 179.8° | 180.0° |
| C25 | N26 | C27 | C29 | 0.0° | 0.1° |
| C25 | N26 | C27 | CL28 | 179.9° | 179.9° |
| C30 | C29 | C27 | N26 | 0.1° | 0.1° |
| C30 | C29 | C27 | H17 | 180.0° | 180.0° |
| C30 | C29 | C27 | CL28 | 179.8° | 180.0° |
| C20 | N21 | C22 | H7 | 179.9° | 179.9° |
| N21 | C20 | C19 | H16 | 179.7° | 179.9° |
| N26 | C27 | C29 | CL28 | 179.9° | 179.9° |
| N26 | C27 | C29 | H17 | 179.9° | 179.9° |
| C27 | C29 | C30 | H18 | 179.6° | 180.0° |
| CL28 | C27 | C29 | H17 | 0.2° | 0.0° |
| H3 | C15 | C17 | H4 | 8.3° | 144.9° |
| H3 | C15 | C17 | H5 | 149.2° | 0.1° |
| H3 | C15 | C16 | H14 | 149.2° | 0.1° |
| H3 | C15 | C16 | H15 | 8.2° | 145.0° |
| H4 | C17 | C16 | H14 | 141.0° | 145.0° |
| H4 | C17 | C16 | H15 | 0.0° | 0.1° |
| H5 | C17 | C16 | H14 | 0.0° | 0.1° |
| H5 | C17 | C16 | H15 | 140.9° | 145.0° |
| H6 | C20 | C19 | H16 | 0.3° | 0.3° |
| H8 | C05 | C06 | H10 | 22.3° | 180.0° |
| H8 | C05 | C06 | H11 | 141.4° | 60.0° |
| H9 | C05 | C06 | H10 | 141.1° | 60.1° |
| H9 | C05 | C06 | H11 | 99.8° | 179.9° |
| H10 | C06 | C07 | H12 | 109.0° | 180.0° |
| H10 | C06 | C07 | H13 | 132.0° | 60.0° |
| H11 | C06 | C07 | H12 | 131.9° | 60.0° |
| H11 | C06 | C07 | H13 | 12.9° | 179.9° |
| H17 | C29 | C30 | H18 | 0.4° | 0.0° |
