RJO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C11 | doub | 1.36Å | 1.36Å | Aromatic |
| C10 | C9 | sing | 1.40Å | 1.42Å | Aromatic |
| C11 | C12 | sing | 1.40Å | 1.37Å | Aromatic |
| C8 | C9 | doub | 1.40Å | 1.42Å | Aromatic |
| C8 | N3 | sing | 1.31Å | 1.32Å | Aromatic |
| C9 | C14 | sing | 1.42Å | 1.42Å | Aromatic |
| N3 | C7 | doub | 1.33Å | 1.34Å | Aromatic |
| C12 | F | sing | 1.35Å | 1.36Å | |
| C12 | C13 | doub | 1.36Å | 1.36Å | Aromatic |
| C14 | C13 | sing | 1.40Å | 1.42Å | Aromatic |
| C14 | C6 | doub | 1.41Å | 1.43Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | N2 | sing | 1.40Å | 1.41Å | |
| N2 | C5 | sing | 1.35Å | 1.35Å | |
| C5 | C4 | sing | 1.51Å | 1.53Å | |
| C5 | O1 | doub | 1.21Å | 1.23Å | |
| C4 | C3 | sing | 1.53Å | 1.53Å | |
| C4 | C15 | sing | 1.51Å | 1.52Å | |
| C3 | N1 | sing | 1.46Å | 1.47Å | |
| C | N | sing | 1.47Å | 1.45Å | |
| C2 | C1 | sing | 1.51Å | 1.52Å | |
| C2 | N1 | sing | 1.47Å | 1.45Å | |
| N | C1 | sing | 1.35Å | 1.33Å | |
| C1 | O | doub | 1.21Å | 1.23Å | |
| N1 | C21 | sing | 1.35Å | 1.37Å | |
| C15 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C20 | sing | 1.40Å | 1.40Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.38Å | Aromatic |
| C21 | C20 | sing | 1.48Å | 1.47Å | |
| C21 | O2 | doub | 1.22Å | 1.22Å | |
| C20 | C19 | doub | 1.39Å | 1.40Å | Aromatic |
| C17 | CL | sing | 1.74Å | 1.74Å | |
| C17 | C18 | doub | 1.39Å | 1.38Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H7 | sing | 1.09Å | 1.10Å | |
| N | H8 | sing | 0.97Å | 1.00Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C19 | H12 | sing | 1.08Å | 1.08Å | |
| C18 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å | |
| C3 | H15 | sing | 1.09Å | 1.10Å | |
| C3 | H16 | sing | 1.09Å | 1.10Å | |
| N2 | H17 | sing | 0.97Å | 1.00Å | |
| C11 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C10 | C9 | 120.8° | 119.6° |
| C10 | C11 | C12 | 119.1° | 121.0° |
| C11 | C10 | H4 | 119.6° | 120.2° |
| C10 | C11 | H18 | 120.5° | 119.5° |
| C10 | C9 | C8 | 123.2° | 121.9° |
| C10 | C9 | C14 | 119.0° | 119.4° |
| C9 | C10 | H4 | 119.6° | 120.2° |
| C11 | C12 | F | 118.1° | 119.5° |
| C11 | C12 | C13 | 123.6° | 121.0° |
| C12 | C11 | H18 | 120.5° | 119.5° |
| C9 | C8 | N3 | 124.3° | 120.2° |
| C8 | C9 | C14 | 117.8° | 118.7° |
| C9 | C8 | H3 | 117.8° | 119.9° |
| C8 | N3 | C7 | 117.5° | 122.9° |
| N3 | C8 | H3 | 117.9° | 119.9° |
| C9 | C14 | C13 | 118.6° | 119.6° |
| C9 | C14 | C6 | 117.9° | 118.2° |
| N3 | C7 | C6 | 125.0° | 121.6° |
| N3 | C7 | H2 | 117.5° | 119.2° |
| F | C12 | C13 | 118.3° | 119.6° |
| C12 | C13 | C14 | 119.0° | 119.5° |
| C12 | C13 | H5 | 120.5° | 120.2° |
| C13 | C14 | C6 | 123.6° | 122.2° |
| C14 | C13 | H5 | 120.5° | 120.3° |
| C14 | C6 | C7 | 117.5° | 118.4° |
| C14 | C6 | N2 | 118.4° | 120.8° |
| C7 | C6 | N2 | 123.9° | 120.8° |
| C6 | C7 | H2 | 117.5° | 119.3° |
| C6 | N2 | C5 | 126.9° | 120.0° |
| C6 | N2 | H17 | 116.6° | 120.0° |
| N2 | C5 | C4 | 114.8° | 120.1° |
| N2 | C5 | O1 | 122.9° | 120.0° |
| C5 | N2 | H17 | 116.6° | 120.0° |
| C4 | C5 | O1 | 122.2° | 120.0° |
| C5 | C4 | C3 | 107.0° | 109.4° |
| C5 | C4 | C15 | 108.1° | 109.3° |
| C5 | C4 | H1 | 110.6° | 109.3° |
| C3 | C4 | C15 | 109.5° | 109.9° |
| C4 | C3 | N1 | 110.4° | 111.1° |
| C3 | C4 | H1 | 110.7° | 109.4° |
| C4 | C3 | H15 | 109.2° | 109.2° |
| C4 | C3 | H16 | 109.3° | 109.2° |
| C4 | C15 | C16 | 120.4° | 121.0° |
| C4 | C15 | C20 | 120.4° | 119.2° |
| C15 | C4 | H1 | 110.8° | 109.4° |
| C3 | N1 | C2 | 114.7° | 119.4° |
| C3 | N1 | C21 | 122.9° | 121.2° |
| N1 | C3 | H15 | 109.3° | 109.2° |
| N1 | C3 | H16 | 109.2° | 109.2° |
| C | N | C1 | 122.4° | 120.0° |
| C | N | H8 | 118.8° | 120.0° |
| N | C | H9 | 109.5° | 109.5° |
| N | C | H10 | 109.5° | 109.4° |
| N | C | H11 | 109.5° | 109.4° |
| C1 | C2 | N1 | 117.3° | 109.5° |
| C2 | C1 | N | 117.4° | 120.0° |
| C2 | C1 | O | 120.2° | 120.0° |
| C1 | C2 | H6 | 107.5° | 109.5° |
| C1 | C2 | H7 | 107.4° | 109.5° |
| C2 | N1 | C21 | 119.6° | 119.4° |
| N1 | C2 | H6 | 107.5° | 109.5° |
| N1 | C2 | H7 | 107.5° | 109.4° |
| N | C1 | O | 122.4° | 120.0° |
| C1 | N | H8 | 118.8° | 120.0° |
| N1 | C21 | C20 | 116.4° | 119.1° |
| N1 | C21 | O2 | 122.0° | 120.5° |
| C16 | C15 | C20 | 119.1° | 119.8° |
| C15 | C16 | C17 | 119.6° | 119.9° |
| C15 | C16 | H14 | 120.2° | 120.0° |
| C15 | C20 | C21 | 120.6° | 118.7° |
| C15 | C20 | C19 | 120.0° | 120.0° |
| C16 | C17 | CL | 119.1° | 119.8° |
| C16 | C17 | C18 | 121.7° | 120.4° |
| C17 | C16 | H14 | 120.2° | 120.1° |
| C20 | C21 | O2 | 121.3° | 120.5° |
| C21 | C20 | C19 | 119.2° | 121.3° |
| C20 | C19 | C18 | 120.4° | 119.6° |
| C20 | C19 | H12 | 119.8° | 120.2° |
| CL | C17 | C18 | 119.2° | 119.8° |
| C17 | C18 | C19 | 119.1° | 120.2° |
| C17 | C18 | H13 | 120.4° | 119.9° |
| C18 | C19 | H12 | 119.8° | 120.2° |
| C19 | C18 | H13 | 120.4° | 120.0° |
| H6 | C2 | H7 | 109.5° | 109.4° |
| H9 | C | H10 | 109.4° | 109.5° |
| H9 | C | H11 | 109.5° | 109.5° |
| H10 | C | H11 | 109.5° | 109.5° |
| H15 | C3 | H16 | 109.4° | 109.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C10 | C9 | H4 | 180.0° | 179.9° |
| C10 | C11 | C12 | H18 | 180.0° | 180.0° |
| C11 | C10 | C9 | C8 | 179.8° | 180.0° |
| C11 | C10 | C9 | C14 | 0.4° | 0.1° |
| C10 | C11 | C12 | F | 178.5° | 180.0° |
| C10 | C11 | C12 | C13 | 0.5° | 0.0° |
| C9 | C10 | C11 | C12 | 0.7° | 0.0° |
| C10 | C9 | C8 | C14 | 179.4° | 179.9° |
| C10 | C9 | C8 | N3 | 178.9° | 180.0° |
| C10 | C9 | C14 | C13 | 0.1° | 0.1° |
| C10 | C9 | C14 | C6 | 179.0° | 180.0° |
| C10 | C9 | C8 | H3 | 1.1° | 0.0° |
| C9 | C10 | C11 | H18 | 179.3° | 180.0° |
| C11 | C12 | F | C13 | 179.1° | 180.0° |
| C11 | C12 | C13 | C14 | 0.1° | 0.0° |
| C12 | C11 | C10 | H4 | 179.2° | 180.0° |
| C11 | C12 | C13 | H5 | 180.0° | 179.9° |
| C9 | C8 | N3 | H3 | 180.0° | 180.0° |
| C9 | C8 | N3 | C7 | 0.4° | 0.1° |
| C8 | C9 | C14 | C13 | 179.4° | 180.0° |
| C8 | C9 | C14 | C6 | 0.4° | 0.0° |
| C8 | C9 | C10 | H4 | 0.2° | 0.1° |
| N3 | C8 | C9 | C14 | 0.5° | 0.0° |
| C8 | N3 | C7 | C6 | 0.2° | 0.1° |
| C8 | N3 | C7 | H2 | 179.8° | 180.0° |
| C9 | C14 | C13 | C12 | 0.2° | 0.1° |
| C9 | C14 | C13 | C6 | 178.9° | 179.9° |
| C9 | C14 | C6 | C7 | 0.2° | 0.0° |
| C9 | C14 | C6 | N2 | 174.7° | 180.0° |
| C14 | C9 | C8 | H3 | 179.6° | 179.9° |
| C14 | C9 | C10 | H4 | 179.5° | 180.0° |
| C9 | C14 | C13 | H5 | 179.7° | 180.0° |
| N3 | C7 | C6 | C14 | 0.2° | 0.1° |
| N3 | C7 | C6 | H2 | 180.0° | 179.9° |
| N3 | C7 | C6 | N2 | 174.5° | 180.0° |
| C7 | N3 | C8 | H3 | 179.7° | 179.9° |
| F | C12 | C13 | C14 | 179.0° | 180.0° |
| F | C12 | C13 | H5 | 1.0° | 0.1° |
| F | C12 | C11 | H18 | 1.5° | 0.0° |
| C12 | C13 | C14 | H5 | 180.0° | 179.9° |
| C12 | C13 | C14 | C6 | 179.2° | 180.0° |
| C13 | C12 | C11 | H18 | 179.4° | 180.0° |
| C13 | C14 | C6 | C7 | 179.2° | 180.0° |
| C13 | C14 | C6 | N2 | 4.2° | 0.1° |
| C14 | C6 | C7 | N2 | 174.7° | 180.0° |
| C14 | C6 | N2 | C5 | 87.4° | 155.2° |
| C14 | C6 | C7 | H2 | 179.8° | 180.0° |
| C6 | C14 | C13 | H5 | 0.8° | 0.1° |
| C14 | C6 | N2 | H17 | 92.6° | 24.8° |
| C7 | C6 | N2 | C5 | 87.2° | 24.7° |
| C7 | C6 | N2 | H17 | 92.8° | 155.2° |
| C6 | N2 | C5 | H17 | 180.0° | 180.0° |
| C6 | N2 | C5 | C4 | 179.1° | 174.4° |
| C6 | N2 | C5 | O1 | 0.9° | 5.6° |
| N2 | C6 | C7 | H2 | 5.5° | 0.1° |
| N2 | C5 | C4 | O1 | 178.2° | 180.0° |
| N2 | C5 | C4 | C3 | 95.8° | 174.9° |
| N2 | C5 | C4 | C15 | 146.3° | 64.7° |
| N2 | C5 | C4 | H1 | 24.8° | 55.1° |
| C5 | C4 | C3 | C15 | 117.0° | 120.1° |
| C5 | C4 | C3 | H1 | 120.6° | 119.7° |
| C5 | C4 | C15 | H1 | 121.4° | 119.7° |
| C5 | C4 | C3 | N1 | 67.7° | 69.0° |
| C5 | C4 | C15 | C16 | 92.0° | 93.9° |
| C5 | C4 | C15 | C20 | 84.3° | 86.5° |
| C5 | C4 | C3 | H15 | 52.4° | 170.6° |
| C5 | C4 | C3 | H16 | 172.1° | 51.4° |
| C4 | C5 | N2 | H17 | 0.9° | 5.5° |
| O1 | C5 | C4 | C3 | 82.4° | 5.1° |
| O1 | C5 | C4 | C15 | 35.5° | 115.3° |
| O1 | C5 | C4 | H1 | 157.0° | 124.9° |
| O1 | C5 | N2 | H17 | 179.1° | 174.5° |
| C3 | C4 | C15 | H1 | 122.4° | 120.2° |
| C4 | C3 | N1 | H15 | 120.1° | 120.4° |
| C4 | C3 | N1 | H16 | 120.2° | 120.4° |
| C4 | C3 | N1 | C2 | 155.5° | 142.0° |
| C4 | C3 | N1 | C21 | 43.6° | 37.7° |
| C3 | C4 | C15 | C16 | 151.8° | 145.9° |
| C3 | C4 | C15 | C20 | 31.9° | 33.7° |
| C4 | C3 | H15 | H16 | 119.6° | 119.2° |
| C15 | C4 | C3 | N1 | 49.2° | 51.1° |
| C4 | C15 | C16 | C20 | 176.4° | 179.6° |
| C4 | C15 | C16 | C17 | 173.9° | 179.7° |
| C4 | C15 | C20 | C21 | 2.4° | 0.5° |
| C4 | C15 | C20 | C19 | 172.9° | 180.0° |
| C4 | C15 | C16 | H14 | 6.2° | 0.0° |
| C15 | C4 | C3 | H15 | 169.4° | 69.3° |
| C15 | C4 | C3 | H16 | 70.9° | 171.5° |
| C3 | N1 | C2 | C1 | 119.3° | 85.3° |
| C3 | N1 | C2 | C21 | 161.7° | 179.7° |
| C3 | N1 | C21 | C20 | 13.3° | 2.4° |
| C3 | N1 | C21 | O2 | 173.2° | 177.6° |
| N1 | C3 | C4 | H1 | 171.7° | 171.3° |
| C3 | N1 | C2 | H6 | 119.6° | 154.7° |
| C3 | N1 | C2 | H7 | 1.8° | 34.7° |
| N1 | C3 | H15 | H16 | 119.6° | 119.2° |
| C | N | C1 | C2 | 172.8° | 180.0° |
| C | N | C1 | H8 | 180.0° | 180.0° |
| C | N | C1 | O | 6.1° | 0.0° |
| N | C | H9 | H10 | 120.0° | 120.0° |
| N | C | H9 | H11 | 120.0° | 120.0° |
| N | C | H10 | H11 | 120.0° | 120.0° |
| C1 | C2 | N1 | H6 | 121.1° | 120.0° |
| C1 | C2 | N1 | H7 | 121.1° | 120.0° |
| C2 | C1 | N | O | 178.9° | 180.0° |
| C1 | C2 | N1 | C21 | 79.0° | 95.0° |
| C1 | C2 | H6 | H7 | 116.4° | 120.0° |
| C2 | C1 | N | H8 | 7.2° | 0.0° |
| N1 | C2 | C1 | N | 8.0° | 174.9° |
| N1 | C2 | C1 | O | 173.0° | 5.0° |
| C2 | N1 | C21 | C20 | 173.4° | 177.3° |
| C2 | N1 | C21 | O2 | 13.1° | 2.7° |
| N1 | C2 | H6 | H7 | 116.5° | 120.0° |
| C2 | N1 | C3 | H15 | 35.3° | 97.6° |
| C2 | N1 | C3 | H16 | 84.4° | 21.6° |
| N | C1 | C2 | H6 | 129.2° | 65.0° |
| N | C1 | C2 | H7 | 113.1° | 54.9° |
| C1 | N | C | H9 | 180.0° | 60.0° |
| C1 | N | C | H10 | 60.0° | 60.0° |
| C1 | N | C | H11 | 60.0° | 180.0° |
| O | C1 | C2 | H6 | 51.9° | 115.0° |
| O | C1 | C2 | H7 | 65.8° | 125.0° |
| O | C1 | N | H8 | 173.9° | 180.0° |
| N1 | C21 | C20 | C15 | 8.8° | 18.2° |
| N1 | C21 | C20 | O2 | 173.5° | 179.9° |
| N1 | C21 | C20 | C19 | 175.9° | 162.3° |
| C21 | N1 | C2 | H6 | 42.1° | 25.0° |
| C21 | N1 | C2 | H7 | 159.9° | 145.0° |
| C21 | N1 | C3 | H15 | 163.7° | 82.7° |
| C21 | N1 | C3 | H16 | 76.6° | 158.1° |
| C15 | C16 | C17 | H14 | 180.0° | 179.7° |
| C16 | C15 | C20 | C21 | 178.8° | 179.9° |
| C16 | C15 | C20 | C19 | 3.5° | 0.4° |
| C15 | C16 | C17 | CL | 179.8° | 179.7° |
| C15 | C16 | C17 | C18 | 0.2° | 0.6° |
| C16 | C15 | C4 | H1 | 29.4° | 25.8° |
| C20 | C15 | C16 | C17 | 2.5° | 0.7° |
| C15 | C20 | C21 | C19 | 175.3° | 179.5° |
| C15 | C20 | C21 | O2 | 164.7° | 161.7° |
| C15 | C20 | C19 | C18 | 1.8° | 0.1° |
| C20 | C15 | C4 | H1 | 154.3° | 153.8° |
| C15 | C20 | C19 | H12 | 178.2° | 179.9° |
| C20 | C15 | C16 | H14 | 177.5° | 179.6° |
| C16 | C17 | CL | C18 | 179.9° | 179.7° |
| C16 | C17 | C18 | C19 | 1.9° | 0.2° |
| C16 | C17 | C18 | H13 | 178.1° | 180.0° |
| C21 | C20 | C19 | C18 | 177.1° | 179.6° |
| C21 | C20 | C19 | H12 | 2.9° | 0.4° |
| O2 | C21 | C20 | C19 | 10.7° | 17.8° |
| C20 | C19 | C18 | C17 | 0.9° | 0.0° |
| C20 | C19 | C18 | H12 | 180.0° | 180.0° |
| C20 | C19 | C18 | H13 | 179.1° | 179.7° |
| CL | C17 | C18 | C19 | 178.0° | 180.0° |
| CL | C17 | C18 | H13 | 2.0° | 0.3° |
| CL | C17 | C16 | H14 | 0.2° | 0.1° |
| C17 | C18 | C19 | H13 | 180.0° | 179.7° |
| C17 | C18 | C19 | H12 | 179.1° | 180.0° |
| C18 | C17 | C16 | H14 | 179.8° | 179.7° |
| H1 | C4 | C3 | H15 | 68.1° | 50.9° |
| H1 | C4 | C3 | H16 | 51.6° | 68.3° |
| H4 | C10 | C11 | H18 | 0.8° | 0.1° |
| H8 | N | C | H9 | 0.0° | 120.0° |
| H8 | N | C | H10 | 120.0° | 120.0° |
| H8 | N | C | H11 | 120.0° | 0.0° |
| H9 | C | H10 | H11 | 120.0° | 120.0° |
| H12 | C19 | C18 | H13 | 0.9° | 0.3° |
