RJF
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 | 1.39Å | 1.38Å | Aromatic |
| C8 | C9 | doub | 1.40Å | 1.42Å | Aromatic |
| C8 | N3 | sing | 1.31Å | 1.32Å | Aromatic |
| C9 | C15 | sing | 1.42Å | 1.43Å | Aromatic |
| C12 | C13 | doub | 1.36Å | 1.38Å | Aromatic |
| N3 | C7 | doub | 1.33Å | 1.34Å | Aromatic |
| C13 | C15 | sing | 1.40Å | 1.44Å | Aromatic |
| C13 | C14 | sing | 1.51Å | 1.51Å | |
| C15 | C6 | doub | 1.41Å | 1.44Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | N2 | sing | 1.40Å | 1.42Å | |
| N2 | C5 | sing | 1.35Å | 1.36Å | |
| C5 | C4 | sing | 1.51Å | 1.53Å | |
| C5 | O1 | doub | 1.21Å | 1.23Å | |
| C4 | C3 | sing | 1.53Å | 1.53Å | |
| C4 | C16 | sing | 1.50Å | 1.52Å | |
| C3 | N1 | sing | 1.46Å | 1.47Å | |
| C | N | sing | 1.47Å | 1.45Å | |
| N | C1 | sing | 1.35Å | 1.33Å | |
| C17 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.38Å | Aromatic |
| C16 | C21 | sing | 1.40Å | 1.40Å | Aromatic |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| C1 | O | doub | 1.21Å | 1.23Å | |
| C2 | N1 | sing | 1.47Å | 1.45Å | |
| N1 | C22 | sing | 1.35Å | 1.37Å | |
| CL | C18 | sing | 1.74Å | 1.74Å | |
| C18 | C19 | doub | 1.39Å | 1.38Å | Aromatic |
| C21 | C22 | sing | 1.48Å | 1.47Å | |
| C21 | C20 | doub | 1.39Å | 1.40Å | Aromatic |
| C22 | O2 | doub | 1.22Å | 1.22Å | |
| C19 | C20 | 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 | |
| C17 | H5 | sing | 1.08Å | 1.08Å | |
| C20 | H6 | sing | 1.08Å | 1.08Å | |
| C2 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H8 | sing | 1.09Å | 1.10Å | |
| N | H9 | sing | 0.97Å | 1.00Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C19 | H13 | sing | 1.08Å | 1.08Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C3 | H15 | sing | 1.09Å | 1.10Å | |
| N2 | H16 | sing | 0.97Å | 1.00Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C12 | H20 | sing | 1.08Å | 1.08Å | |
| C11 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C10 | C9 | 120.5° | 119.5° |
| C10 | C11 | C12 | 120.3° | 121.1° |
| C11 | C10 | H4 | 119.8° | 120.2° |
| C10 | C11 | H21 | 119.8° | 119.5° |
| C10 | C9 | C8 | 122.0° | 122.0° |
| C10 | C9 | C15 | 120.0° | 119.3° |
| C9 | C10 | H4 | 119.8° | 120.2° |
| C11 | C12 | C13 | 122.6° | 121.0° |
| C11 | C12 | H20 | 118.7° | 119.5° |
| C12 | C11 | H21 | 119.9° | 119.5° |
| C9 | C8 | N3 | 124.6° | 120.2° |
| C8 | C9 | C15 | 118.0° | 118.7° |
| C9 | C8 | H3 | 117.7° | 119.9° |
| C8 | N3 | C7 | 117.4° | 122.9° |
| N3 | C8 | H3 | 117.7° | 119.9° |
| C9 | C15 | C13 | 117.7° | 119.6° |
| C9 | C15 | C6 | 116.7° | 118.2° |
| C12 | C13 | C15 | 118.9° | 119.5° |
| C12 | C13 | C14 | 116.4° | 120.3° |
| C13 | C12 | H20 | 118.7° | 119.4° |
| N3 | C7 | C6 | 125.0° | 121.6° |
| N3 | C7 | H2 | 117.5° | 119.2° |
| C15 | C13 | C14 | 124.7° | 120.2° |
| C13 | C15 | C6 | 125.6° | 122.2° |
| C13 | C14 | H17 | 109.5° | 109.5° |
| C13 | C14 | H18 | 109.5° | 109.5° |
| C13 | C14 | H19 | 109.5° | 109.5° |
| C15 | C6 | C7 | 118.3° | 118.4° |
| C15 | C6 | N2 | 122.3° | 120.8° |
| C7 | C6 | N2 | 119.1° | 120.8° |
| C6 | C7 | H2 | 117.5° | 119.2° |
| C6 | N2 | C5 | 127.2° | 120.0° |
| C6 | N2 | H16 | 116.4° | 120.0° |
| N2 | C5 | C4 | 115.0° | 120.0° |
| N2 | C5 | O1 | 122.8° | 120.0° |
| C5 | N2 | H16 | 116.4° | 120.0° |
| C4 | C5 | O1 | 122.2° | 120.0° |
| C5 | C4 | C3 | 108.0° | 109.4° |
| C5 | C4 | C16 | 108.1° | 109.4° |
| C5 | C4 | H1 | 110.3° | 109.3° |
| C3 | C4 | C16 | 109.4° | 109.9° |
| C4 | C3 | N1 | 110.4° | 111.0° |
| C3 | C4 | H1 | 110.4° | 109.4° |
| C4 | C3 | H14 | 109.2° | 109.2° |
| C4 | C3 | H15 | 109.3° | 109.2° |
| C4 | C16 | C17 | 120.6° | 121.0° |
| C4 | C16 | C21 | 120.5° | 119.2° |
| C16 | C4 | H1 | 110.6° | 109.4° |
| C3 | N1 | C2 | 114.9° | 119.4° |
| C3 | N1 | C22 | 122.8° | 121.2° |
| N1 | C3 | H14 | 109.3° | 109.2° |
| N1 | C3 | H15 | 109.2° | 109.2° |
| C | N | C1 | 122.3° | 120.0° |
| C | N | H9 | 118.8° | 120.0° |
| N | C | H10 | 109.5° | 109.5° |
| N | C | H11 | 109.5° | 109.5° |
| N | C | H12 | 109.5° | 109.5° |
| N | C1 | C2 | 117.2° | 120.0° |
| N | C1 | O | 122.4° | 120.0° |
| C1 | N | H9 | 118.8° | 120.0° |
| C16 | C17 | C18 | 119.6° | 120.0° |
| C17 | C16 | C21 | 118.9° | 119.8° |
| C16 | C17 | H5 | 120.2° | 120.0° |
| C17 | C18 | CL | 119.1° | 119.8° |
| C17 | C18 | C19 | 121.8° | 120.4° |
| C18 | C17 | H5 | 120.2° | 120.0° |
| C16 | C21 | C22 | 120.7° | 118.7° |
| C16 | C21 | C20 | 120.2° | 120.2° |
| C2 | C1 | O | 120.4° | 120.0° |
| C1 | C2 | N1 | 117.3° | 109.5° |
| C1 | C2 | H7 | 107.5° | 109.5° |
| C1 | C2 | H8 | 107.5° | 109.4° |
| C2 | N1 | C22 | 119.5° | 119.4° |
| N1 | C2 | H7 | 107.5° | 109.5° |
| N1 | C2 | H8 | 107.5° | 109.5° |
| N1 | C22 | C21 | 116.4° | 119.1° |
| N1 | C22 | O2 | 122.1° | 120.5° |
| CL | C18 | C19 | 119.1° | 119.7° |
| C18 | C19 | C20 | 119.1° | 120.1° |
| C18 | C19 | H13 | 120.5° | 120.0° |
| C22 | C21 | C20 | 119.1° | 121.2° |
| C21 | C22 | O2 | 121.3° | 120.4° |
| C21 | C20 | C19 | 120.4° | 119.6° |
| C21 | C20 | H6 | 119.8° | 120.2° |
| C19 | C20 | H6 | 119.8° | 120.2° |
| C20 | C19 | H13 | 120.4° | 119.9° |
| H7 | C2 | H8 | 109.5° | 109.5° |
| H10 | C | H11 | 109.5° | 109.5° |
| H10 | C | H12 | 109.5° | 109.5° |
| H11 | C | H12 | 109.5° | 109.4° |
| H14 | C3 | H15 | 109.5° | 109.1° |
| H17 | C14 | H18 | 109.5° | 109.5° |
| H17 | C14 | H19 | 109.5° | 109.4° |
| H18 | C14 | H19 | 109.5° | 109.5° |
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 | H21 | 180.0° | 179.9° |
| C11 | C10 | C9 | C8 | 179.3° | 179.9° |
| C11 | C10 | C9 | C15 | 1.0° | 0.1° |
| C10 | C11 | C12 | C13 | 0.7° | 0.1° |
| C10 | C11 | C12 | H20 | 179.3° | 180.0° |
| C9 | C10 | C11 | C12 | 0.6° | 0.1° |
| C10 | C9 | C8 | C15 | 179.7° | 180.0° |
| C10 | C9 | C8 | N3 | 178.6° | 180.0° |
| C10 | C9 | C15 | C13 | 2.4° | 0.1° |
| C10 | C9 | C15 | C6 | 177.2° | 180.0° |
| C10 | C9 | C8 | H3 | 1.3° | 0.0° |
| C9 | C10 | C11 | H21 | 179.5° | 180.0° |
| C11 | C12 | C13 | H20 | 180.0° | 180.0° |
| C11 | C12 | C13 | C15 | 0.8° | 0.0° |
| C11 | C12 | C13 | C14 | 176.9° | 180.0° |
| C12 | C11 | C10 | H4 | 179.5° | 180.0° |
| C9 | C8 | N3 | H3 | 180.0° | 180.0° |
| C9 | C8 | N3 | C7 | 0.4° | 0.1° |
| C8 | C9 | C15 | C13 | 177.9° | 180.0° |
| C8 | C9 | C15 | C6 | 2.5° | 0.0° |
| C8 | C9 | C10 | H4 | 0.7° | 0.0° |
| N3 | C8 | C9 | C15 | 1.0° | 0.0° |
| C8 | N3 | C7 | C6 | 0.3° | 0.1° |
| C8 | N3 | C7 | H2 | 179.7° | 180.0° |
| C9 | C15 | C13 | C12 | 2.3° | 0.0° |
| C9 | C15 | C13 | C6 | 179.6° | 180.0° |
| C9 | C15 | C13 | C14 | 175.2° | 180.0° |
| C9 | C15 | C6 | C7 | 2.6° | 0.0° |
| C9 | C15 | C6 | N2 | 170.7° | 180.0° |
| C15 | C9 | C8 | H3 | 179.0° | 179.9° |
| C15 | C9 | C10 | H4 | 179.0° | 180.0° |
| C12 | C13 | C15 | C14 | 177.4° | 179.9° |
| C12 | C13 | C15 | C6 | 177.3° | 180.0° |
| C12 | C13 | C14 | H17 | 89.0° | 125.8° |
| C12 | C13 | C14 | H18 | 151.0° | 5.7° |
| C12 | C13 | C14 | H19 | 31.1° | 114.2° |
| C13 | C12 | C11 | H21 | 179.3° | 180.0° |
| N3 | C7 | C6 | C15 | 1.2° | 0.0° |
| N3 | C7 | C6 | H2 | 180.0° | 180.0° |
| N3 | C7 | C6 | N2 | 172.3° | 179.9° |
| C7 | N3 | C8 | H3 | 179.5° | 179.9° |
| C13 | C15 | C6 | C7 | 177.9° | 180.0° |
| C13 | C15 | C6 | N2 | 8.9° | 0.0° |
| C15 | C13 | C14 | H17 | 88.5° | 54.1° |
| C15 | C13 | C14 | H18 | 31.5° | 174.2° |
| C15 | C13 | C14 | H19 | 151.5° | 65.8° |
| C15 | C13 | C12 | H20 | 179.2° | 180.0° |
| C14 | C13 | C15 | C6 | 5.3° | 0.0° |
| C13 | C14 | H17 | H18 | 120.0° | 120.1° |
| C13 | C14 | H17 | H19 | 120.0° | 120.0° |
| C13 | C14 | H18 | H19 | 120.0° | 120.0° |
| C14 | C13 | C12 | H20 | 3.1° | 0.1° |
| C15 | C6 | C7 | N2 | 173.5° | 179.9° |
| C15 | C6 | N2 | C5 | 103.7° | 151.6° |
| C15 | C6 | C7 | H2 | 178.8° | 180.0° |
| C15 | C6 | N2 | H16 | 76.3° | 28.3° |
| C7 | C6 | N2 | C5 | 69.5° | 28.4° |
| C7 | C6 | N2 | H16 | 110.4° | 151.6° |
| C6 | N2 | C5 | H16 | 180.0° | 179.9° |
| C6 | N2 | C5 | C4 | 177.2° | 175.5° |
| C6 | N2 | C5 | O1 | 3.7° | 4.5° |
| N2 | C6 | C7 | H2 | 7.7° | 0.0° |
| N2 | C5 | C4 | O1 | 179.1° | 179.9° |
| N2 | C5 | C4 | C3 | 86.7° | 174.6° |
| N2 | C5 | C4 | C16 | 155.0° | 64.9° |
| N2 | C5 | C4 | H1 | 34.0° | 54.8° |
| C5 | C4 | C3 | C16 | 117.4° | 120.2° |
| C5 | C4 | C3 | H1 | 120.7° | 119.7° |
| C5 | C4 | C16 | H1 | 120.8° | 119.7° |
| C5 | C4 | C3 | N1 | 68.2° | 69.0° |
| C5 | C4 | C16 | C17 | 93.0° | 93.8° |
| C5 | C4 | C16 | C21 | 85.1° | 86.5° |
| C5 | C4 | C3 | H14 | 52.0° | 170.6° |
| C5 | C4 | C3 | H15 | 171.7° | 51.4° |
| C4 | C5 | N2 | H16 | 2.7° | 4.6° |
| O1 | C5 | C4 | C3 | 92.4° | 5.5° |
| O1 | C5 | C4 | C16 | 25.9° | 115.0° |
| O1 | C5 | C4 | H1 | 146.9° | 125.2° |
| O1 | C5 | N2 | H16 | 176.4° | 175.5° |
| C3 | C4 | C16 | H1 | 121.8° | 120.1° |
| C4 | C3 | N1 | H14 | 120.1° | 120.4° |
| C4 | C3 | N1 | H15 | 120.2° | 120.4° |
| C3 | C4 | C16 | C17 | 149.6° | 146.0° |
| C3 | C4 | C16 | C21 | 32.3° | 33.7° |
| C4 | C3 | N1 | C2 | 154.8° | 142.0° |
| C4 | C3 | N1 | C22 | 44.3° | 37.7° |
| C4 | C3 | H14 | H15 | 119.6° | 119.3° |
| C16 | C4 | C3 | N1 | 49.2° | 51.2° |
| C4 | C16 | C17 | C21 | 178.1° | 179.8° |
| C4 | C16 | C17 | C18 | 175.8° | 179.9° |
| C4 | C16 | C21 | C22 | 3.8° | 0.5° |
| C4 | C16 | C21 | C20 | 173.9° | 180.0° |
| C4 | C16 | C17 | H5 | 4.2° | 0.0° |
| C16 | C4 | C3 | H14 | 169.4° | 69.2° |
| C16 | C4 | C3 | H15 | 70.9° | 171.6° |
| C3 | N1 | C2 | C1 | 115.6° | 85.3° |
| C3 | N1 | C2 | C22 | 161.6° | 179.7° |
| C3 | N1 | C22 | C21 | 14.9° | 2.5° |
| C3 | N1 | C22 | O2 | 170.3° | 177.5° |
| N1 | C3 | C4 | H1 | 171.1° | 171.3° |
| C3 | N1 | C2 | H7 | 123.3° | 154.7° |
| C3 | N1 | C2 | H8 | 5.5° | 34.6° |
| N1 | C3 | H14 | H15 | 119.6° | 119.2° |
| C | N | C1 | H9 | 180.0° | 180.0° |
| C | N | C1 | C2 | 165.0° | 180.0° |
| C | N | C1 | O | 12.4° | 0.0° |
| N | C | H10 | H11 | 120.0° | 120.0° |
| N | C | H10 | H12 | 120.0° | 120.0° |
| N | C | H11 | H12 | 120.0° | 120.0° |
| N | C1 | C2 | O | 177.5° | 180.0° |
| N | C1 | C2 | N1 | 4.7° | 175.0° |
| N | C1 | C2 | H7 | 125.8° | 65.0° |
| N | C1 | C2 | H8 | 116.4° | 55.0° |
| C1 | N | C | H10 | 180.0° | 180.0° |
| C1 | N | C | H11 | 60.0° | 60.0° |
| C1 | N | C | H12 | 60.0° | 60.0° |
| C16 | C17 | C18 | H5 | 180.0° | 180.0° |
| C16 | C17 | C18 | CL | 177.7° | 180.0° |
| C16 | C17 | C18 | C19 | 0.7° | 0.7° |
| C17 | C16 | C21 | C22 | 178.1° | 179.8° |
| C17 | C16 | C21 | C20 | 4.2° | 0.3° |
| C17 | C16 | C4 | H1 | 27.9° | 25.9° |
| C18 | C17 | C16 | C21 | 2.3° | 0.3° |
| C17 | C18 | CL | C19 | 178.5° | 179.3° |
| C17 | C18 | C19 | C20 | 1.9° | 1.0° |
| C17 | C18 | C19 | H13 | 178.2° | 179.9° |
| C16 | C21 | C22 | N1 | 6.9° | 18.2° |
| C16 | C21 | C22 | C20 | 177.7° | 179.5° |
| C16 | C21 | C22 | O2 | 167.9° | 161.8° |
| C16 | C21 | C20 | C19 | 3.1° | 0.6° |
| C21 | C16 | C4 | H1 | 154.1° | 153.8° |
| C21 | C16 | C17 | H5 | 177.7° | 179.7° |
| C16 | C21 | C20 | H6 | 176.9° | 179.4° |
| C1 | C2 | N1 | H7 | 121.1° | 120.0° |
| C1 | C2 | N1 | H8 | 121.1° | 120.0° |
| C1 | C2 | N1 | C22 | 82.7° | 95.0° |
| C1 | C2 | H7 | H8 | 116.5° | 119.9° |
| C2 | C1 | N | H9 | 15.0° | 0.0° |
| O | C1 | C2 | N1 | 177.8° | 5.0° |
| O | C1 | C2 | H7 | 56.7° | 115.0° |
| O | C1 | C2 | H8 | 61.1° | 125.0° |
| O | C1 | N | H9 | 167.5° | 180.0° |
| C2 | N1 | C22 | C21 | 175.0° | 177.2° |
| C2 | N1 | C22 | O2 | 10.2° | 2.8° |
| N1 | C2 | H7 | H8 | 116.5° | 120.0° |
| C2 | N1 | C3 | H14 | 34.7° | 97.6° |
| C2 | N1 | C3 | H15 | 85.0° | 21.5° |
| N1 | C22 | C21 | O2 | 174.8° | 180.0° |
| N1 | C22 | C21 | C20 | 175.4° | 162.3° |
| C22 | N1 | C2 | H7 | 38.4° | 25.0° |
| C22 | N1 | C2 | H8 | 156.2° | 145.1° |
| C22 | N1 | C3 | H14 | 164.4° | 82.7° |
| C22 | N1 | C3 | H15 | 75.9° | 158.2° |
| CL | C18 | C19 | C20 | 176.6° | 179.7° |
| CL | C18 | C17 | H5 | 2.3° | 0.1° |
| CL | C18 | C19 | H13 | 3.4° | 0.6° |
| C18 | C19 | C20 | C21 | 0.1° | 0.9° |
| C18 | C19 | C20 | H13 | 180.0° | 179.1° |
| C19 | C18 | C17 | H5 | 179.3° | 179.4° |
| C18 | C19 | C20 | H6 | 179.9° | 179.1° |
| C22 | C21 | C20 | C19 | 179.2° | 179.9° |
| C22 | C21 | C20 | H6 | 0.8° | 0.0° |
| C20 | C21 | C22 | O2 | 9.8° | 17.7° |
| C21 | C20 | C19 | H6 | 180.0° | 180.0° |
| C21 | C20 | C19 | H13 | 179.9° | 180.0° |
| H1 | C4 | C3 | H14 | 68.7° | 50.9° |
| H1 | C4 | C3 | H15 | 51.0° | 68.3° |
| H4 | C10 | C11 | H21 | 0.5° | 0.1° |
| H6 | C20 | C19 | H13 | 0.1° | 0.0° |
| H9 | N | C | H10 | 0.0° | 0.0° |
| H9 | N | C | H11 | 120.0° | 120.1° |
| H9 | N | C | H12 | 120.0° | 120.0° |
| H10 | C | H11 | H12 | 120.0° | 120.0° |
| H17 | C14 | H18 | H19 | 120.0° | 119.9° |
| H20 | C12 | C11 | H21 | 0.7° | 0.1° |
