RLR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C13 | doub | 1.36Å | 1.36Å | Aromatic |
| C12 | C11 | sing | 1.40Å | 1.42Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.40Å | 1.42Å | Aromatic |
| C10 | N2 | sing | 1.31Å | 1.33Å | Aromatic |
| C11 | C16 | sing | 1.42Å | 1.42Å | Aromatic |
| C14 | C15 | doub | 1.36Å | 1.37Å | Aromatic |
| N2 | C9 | doub | 1.33Å | 1.34Å | Aromatic |
| C16 | C15 | sing | 1.40Å | 1.42Å | Aromatic |
| C16 | C8 | doub | 1.41Å | 1.43Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | N1 | sing | 1.40Å | 1.41Å | |
| N1 | C7 | sing | 1.35Å | 1.36Å | |
| C20 | C21 | sing | 1.54Å | 1.54Å | |
| C20 | C19 | sing | 1.55Å | 1.53Å | |
| C21 | N3 | sing | 1.47Å | 1.46Å | |
| C7 | C6 | sing | 1.51Å | 1.53Å | |
| C7 | O | doub | 1.21Å | 1.23Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C5 | N | sing | 1.47Å | 1.47Å | |
| C6 | C17 | sing | 1.51Å | 1.52Å | |
| C19 | N | sing | 1.47Å | 1.48Å | |
| C19 | C22 | sing | 1.51Å | 1.52Å | |
| N3 | C22 | sing | 1.34Å | 1.34Å | |
| N | C4 | sing | 1.47Å | 1.47Å | |
| C17 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | C | sing | 1.38Å | 1.38Å | Aromatic |
| C22 | O1 | doub | 1.21Å | 1.23Å | |
| C4 | C3 | sing | 1.51Å | 1.51Å | |
| C3 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C | CL | sing | 1.74Å | 1.74Å | |
| C | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N3 | H2 | sing | 0.97Å | 1.00Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H9 | sing | 1.08Å | 1.08Å | |
| C15 | H10 | sing | 1.08Å | 1.08Å | |
| C20 | H11 | sing | 1.09Å | 1.10Å | |
| C20 | H12 | sing | 1.09Å | 1.10Å | |
| C21 | H13 | sing | 1.09Å | 1.10Å | |
| C21 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| C2 | H17 | sing | 1.08Å | 1.08Å | |
| C1 | H18 | sing | 1.08Å | 1.08Å | |
| C18 | H19 | sing | 1.08Å | 1.08Å | |
| C14 | H20 | sing | 1.08Å | 1.08Å | |
| C12 | H21 | sing | 1.08Å | 1.08Å | |
| C9 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C12 | C11 | 120.6° | 119.5° |
| C12 | C13 | C14 | 120.6° | 121.1° |
| C12 | C13 | H9 | 119.7° | 119.5° |
| C13 | C12 | H21 | 119.7° | 120.3° |
| C12 | C11 | C10 | 123.2° | 122.0° |
| C12 | C11 | C16 | 119.1° | 119.3° |
| C11 | C12 | H21 | 119.7° | 120.2° |
| C13 | C14 | C15 | 120.7° | 121.0° |
| C14 | C13 | H9 | 119.7° | 119.4° |
| C13 | C14 | H20 | 119.6° | 119.6° |
| C11 | C10 | N2 | 124.2° | 120.2° |
| C10 | C11 | C16 | 117.7° | 118.7° |
| C11 | C10 | H8 | 117.9° | 119.9° |
| C10 | N2 | C9 | 117.5° | 122.9° |
| N2 | C10 | H8 | 117.9° | 119.9° |
| C11 | C16 | C15 | 118.0° | 119.6° |
| C11 | C16 | C8 | 118.1° | 118.2° |
| C14 | C15 | C16 | 121.0° | 119.5° |
| C14 | C15 | H10 | 119.5° | 120.3° |
| C15 | C14 | H20 | 119.7° | 119.4° |
| N2 | C9 | C8 | 125.1° | 121.6° |
| N2 | C9 | H22 | 117.4° | 119.2° |
| C15 | C16 | C8 | 123.9° | 122.2° |
| C16 | C15 | H10 | 119.5° | 120.2° |
| C16 | C8 | C9 | 117.3° | 118.5° |
| C16 | C8 | N1 | 119.0° | 120.8° |
| C9 | C8 | N1 | 123.6° | 120.8° |
| C8 | C9 | H22 | 117.4° | 119.2° |
| C8 | N1 | C7 | 127.9° | 120.0° |
| C8 | N1 | H1 | 116.1° | 120.0° |
| N1 | C7 | C6 | 114.6° | 120.0° |
| N1 | C7 | O | 123.2° | 120.1° |
| C7 | N1 | H1 | 116.1° | 120.0° |
| C21 | C20 | C19 | 102.4° | 101.7° |
| C20 | C21 | N3 | 102.9° | 105.5° |
| C21 | C20 | H11 | 111.2° | 111.0° |
| C21 | C20 | H12 | 111.2° | 111.0° |
| C20 | C21 | H13 | 111.1° | 110.2° |
| C20 | C21 | H14 | 111.1° | 110.3° |
| C20 | C19 | N | 118.8° | 110.5° |
| C20 | C19 | C22 | 104.3° | 104.1° |
| C19 | C20 | H11 | 111.2° | 110.8° |
| C19 | C20 | H12 | 111.2° | 111.2° |
| C20 | C19 | H15 | 105.7° | 110.5° |
| C21 | N3 | C22 | 114.4° | 111.3° |
| C21 | N3 | H2 | 122.8° | 124.3° |
| N3 | C21 | H13 | 111.1° | 110.2° |
| N3 | C21 | H14 | 111.1° | 110.3° |
| C6 | C7 | O | 122.2° | 120.0° |
| C7 | C6 | C5 | 108.6° | 109.4° |
| C7 | C6 | C17 | 111.1° | 109.4° |
| C7 | C6 | H7 | 109.1° | 109.3° |
| C6 | C5 | N | 109.9° | 108.5° |
| C5 | C6 | C17 | 109.7° | 109.9° |
| C6 | C5 | H5 | 109.3° | 109.7° |
| C6 | C5 | H6 | 109.3° | 109.6° |
| C5 | C6 | H7 | 109.1° | 109.4° |
| C5 | N | C19 | 113.1° | 111.0° |
| C5 | N | C4 | 110.2° | 110.3° |
| N | C5 | H5 | 109.4° | 109.6° |
| N | C5 | H6 | 109.4° | 109.6° |
| C6 | C17 | C18 | 121.1° | 118.5° |
| C6 | C17 | C3 | 119.2° | 121.7° |
| C17 | C6 | H7 | 109.2° | 109.4° |
| N | C19 | C22 | 115.0° | 110.2° |
| C19 | N | C4 | 111.8° | 111.0° |
| N | C19 | H15 | 106.2° | 110.5° |
| C19 | C22 | N3 | 107.4° | 110.1° |
| C19 | C22 | O1 | 126.1° | 125.0° |
| C22 | C19 | H15 | 105.8° | 110.9° |
| N3 | C22 | O1 | 125.4° | 124.9° |
| C22 | N3 | H2 | 122.8° | 124.4° |
| N | C4 | C3 | 114.3° | 110.5° |
| N | C4 | H3 | 108.3° | 109.3° |
| N | C4 | H4 | 108.3° | 109.3° |
| C18 | C17 | C3 | 119.6° | 119.9° |
| C17 | C18 | C | 119.5° | 120.3° |
| C17 | C18 | H19 | 120.2° | 119.8° |
| C17 | C3 | C4 | 121.4° | 121.8° |
| C17 | C3 | C2 | 119.1° | 119.7° |
| C18 | C | CL | 119.0° | 120.1° |
| C18 | C | C1 | 121.6° | 119.8° |
| C | C18 | H19 | 120.3° | 119.8° |
| C4 | C3 | C2 | 119.4° | 118.5° |
| C3 | C4 | H3 | 108.2° | 109.2° |
| C3 | C4 | H4 | 108.2° | 109.3° |
| C3 | C2 | C1 | 121.1° | 120.4° |
| C3 | C2 | H17 | 119.5° | 119.8° |
| CL | C | C1 | 119.3° | 120.1° |
| C | C1 | C2 | 119.1° | 119.9° |
| C | C1 | H18 | 120.5° | 120.0° |
| C1 | C2 | H17 | 119.4° | 119.8° |
| C2 | C1 | H18 | 120.5° | 120.1° |
| H3 | C4 | H4 | 109.5° | 109.2° |
| H5 | C5 | H6 | 109.5° | 109.8° |
| H11 | C20 | H12 | 109.5° | 110.9° |
| H13 | C21 | H14 | 109.5° | 110.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C12 | C11 | H21 | 180.0° | 180.0° |
| C12 | C13 | C14 | H9 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 178.6° | 180.0° |
| C13 | C12 | C11 | C16 | 0.9° | 0.1° |
| C12 | C13 | C14 | C15 | 0.5° | 0.0° |
| C12 | C13 | C14 | H20 | 179.5° | 180.0° |
| C11 | C12 | C13 | C14 | 0.2° | 0.0° |
| C12 | C11 | C10 | C16 | 179.4° | 180.0° |
| C12 | C11 | C10 | N2 | 179.4° | 179.7° |
| C12 | C11 | C16 | C15 | 0.8° | 0.0° |
| C12 | C11 | C16 | C8 | 179.5° | 180.0° |
| C12 | C11 | C10 | H8 | 0.6° | 0.0° |
| C11 | C12 | C13 | H9 | 179.8° | 180.0° |
| C13 | C14 | C15 | H20 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.5° | 0.0° |
| C13 | C14 | C15 | H10 | 179.5° | 180.0° |
| C14 | C13 | C12 | H21 | 179.8° | 180.0° |
| C11 | C10 | N2 | H8 | 180.0° | 179.8° |
| C11 | C10 | N2 | C9 | 0.6° | 0.3° |
| C10 | C11 | C16 | C15 | 178.7° | 180.0° |
| C10 | C11 | C16 | C8 | 1.0° | 0.0° |
| C10 | C11 | C12 | H21 | 1.4° | 0.0° |
| N2 | C10 | C11 | C16 | 0.0° | 0.3° |
| C10 | N2 | C9 | C8 | 0.2° | 0.1° |
| C10 | N2 | C9 | H22 | 179.8° | 180.0° |
| C11 | C16 | C15 | C14 | 0.1° | 0.0° |
| C11 | C16 | C15 | C8 | 179.6° | 180.0° |
| C11 | C16 | C8 | C9 | 1.4° | 0.2° |
| C11 | C16 | C8 | N1 | 175.1° | 180.0° |
| C16 | C11 | C10 | H8 | 180.0° | 180.0° |
| C11 | C16 | C15 | H10 | 179.9° | 180.0° |
| C16 | C11 | C12 | H21 | 179.1° | 180.0° |
| C14 | C15 | C16 | H10 | 180.0° | 179.9° |
| C14 | C15 | C16 | C8 | 179.7° | 179.9° |
| C15 | C14 | C13 | H9 | 179.5° | 179.9° |
| N2 | C9 | C8 | C16 | 0.8° | 0.2° |
| N2 | C9 | C8 | H22 | 180.0° | 179.9° |
| N2 | C9 | C8 | N1 | 175.5° | 180.0° |
| C9 | N2 | C10 | H8 | 179.4° | 179.9° |
| C15 | C16 | C8 | C9 | 178.2° | 179.8° |
| C15 | C16 | C8 | N1 | 5.3° | 0.1° |
| C16 | C15 | C14 | H20 | 179.4° | 180.0° |
| C16 | C8 | C9 | N1 | 176.3° | 179.8° |
| C16 | C8 | N1 | C7 | 95.9° | 145.2° |
| C16 | C8 | N1 | H1 | 84.2° | 35.1° |
| C8 | C16 | C15 | H10 | 0.3° | 0.0° |
| C16 | C8 | C9 | H22 | 179.2° | 179.7° |
| C9 | C8 | N1 | C7 | 80.4° | 34.7° |
| C9 | C8 | N1 | H1 | 99.6° | 145.0° |
| C8 | N1 | C7 | H1 | 180.0° | 179.7° |
| C8 | N1 | C7 | C6 | 176.7° | 175.9° |
| C8 | N1 | C7 | O | 3.1° | 4.1° |
| N1 | C8 | C9 | H22 | 4.5° | 0.1° |
| N1 | C7 | C6 | O | 179.7° | 180.0° |
| N1 | C7 | C6 | C5 | 83.9° | 180.0° |
| N1 | C7 | C6 | C17 | 155.4° | 59.5° |
| N1 | C7 | C6 | H7 | 34.9° | 60.3° |
| C21 | C20 | C19 | H11 | 118.8° | 118.0° |
| C21 | C20 | C19 | H12 | 118.9° | 118.2° |
| C20 | C21 | N3 | H13 | 119.0° | 119.0° |
| C20 | C21 | N3 | H14 | 118.9° | 119.0° |
| C21 | C20 | C19 | N | 102.6° | 143.5° |
| C21 | C20 | C19 | C22 | 27.0° | 25.1° |
| C20 | C21 | N3 | C22 | 20.4° | 17.0° |
| C20 | C21 | N3 | H2 | 159.6° | 162.6° |
| C21 | C20 | H11 | H12 | 123.3° | 123.8° |
| C20 | C21 | H13 | H14 | 123.1° | 122.0° |
| C21 | C20 | C19 | H15 | 138.3° | 94.0° |
| C19 | C20 | C21 | N3 | 28.1° | 25.6° |
| C20 | C19 | N | C5 | 42.6° | 170.0° |
| C20 | C19 | N | C22 | 124.5° | 114.5° |
| C20 | C19 | N | H15 | 118.8° | 122.6° |
| C20 | C19 | C22 | H15 | 111.3° | 118.8° |
| C20 | C19 | C22 | N3 | 16.0° | 16.6° |
| C20 | C19 | N | C4 | 167.6° | 67.0° |
| C20 | C19 | C22 | O1 | 152.5° | 163.4° |
| C19 | C20 | H11 | H12 | 123.3° | 124.0° |
| C19 | C20 | C21 | H13 | 90.8° | 93.3° |
| C19 | C20 | C21 | H14 | 147.1° | 144.7° |
| C21 | N3 | C22 | C19 | 2.9° | 0.1° |
| C21 | N3 | C22 | H2 | 180.0° | 179.6° |
| C21 | N3 | C22 | O1 | 171.5° | 179.9° |
| N3 | C21 | C20 | H11 | 90.7° | 143.5° |
| N3 | C21 | C20 | H12 | 147.0° | 92.7° |
| N3 | C21 | H13 | H14 | 123.0° | 122.0° |
| C7 | C6 | C5 | C17 | 121.6° | 120.1° |
| C7 | C6 | C5 | H7 | 118.8° | 119.7° |
| C7 | C6 | C5 | N | 64.1° | 69.8° |
| C7 | C6 | C17 | H7 | 120.4° | 119.8° |
| C7 | C6 | C17 | C18 | 86.0° | 76.7° |
| C7 | C6 | C17 | C3 | 91.5° | 103.3° |
| C6 | C7 | N1 | H1 | 3.3° | 4.4° |
| C7 | C6 | C5 | H5 | 56.0° | 50.0° |
| C7 | C6 | C5 | H6 | 175.9° | 170.6° |
| O | C7 | C6 | C5 | 96.4° | 0.0° |
| O | C7 | C6 | C17 | 24.3° | 120.5° |
| O | C7 | N1 | H1 | 177.0° | 175.6° |
| O | C7 | C6 | H7 | 144.8° | 119.7° |
| C6 | C5 | N | H5 | 120.0° | 119.7° |
| C6 | C5 | N | H6 | 120.0° | 119.7° |
| C5 | C6 | C17 | H7 | 119.5° | 120.1° |
| C6 | C5 | N | C19 | 167.3° | 165.3° |
| C6 | C5 | N | C4 | 66.8° | 71.3° |
| C5 | C6 | C17 | C18 | 153.9° | 163.2° |
| C5 | C6 | C17 | C3 | 28.6° | 16.8° |
| C6 | C5 | H5 | H6 | 119.8° | 120.5° |
| N | C5 | C6 | C17 | 57.5° | 50.4° |
| C5 | N | C19 | C4 | 125.0° | 123.0° |
| C5 | N | C19 | C22 | 167.1° | 75.5° |
| C5 | N | C4 | C3 | 44.4° | 52.5° |
| C5 | N | C4 | H3 | 165.1° | 172.7° |
| C5 | N | C4 | H4 | 76.4° | 67.8° |
| N | C5 | H5 | H6 | 119.8° | 120.5° |
| N | C5 | C6 | H7 | 177.2° | 170.6° |
| C5 | N | C19 | H15 | 76.2° | 47.4° |
| C6 | C17 | C18 | C3 | 177.5° | 180.0° |
| C6 | C17 | C18 | C | 174.1° | 179.8° |
| C6 | C17 | C3 | C4 | 8.6° | 0.3° |
| C6 | C17 | C3 | C2 | 174.7° | 179.7° |
| C17 | C6 | C5 | H5 | 177.6° | 170.1° |
| C17 | C6 | C5 | H6 | 62.5° | 69.3° |
| C6 | C17 | C18 | H19 | 5.9° | 0.1° |
| N | C19 | C22 | H15 | 116.9° | 122.7° |
| N | C19 | C22 | N3 | 115.8° | 135.1° |
| N | C19 | C22 | O1 | 75.6° | 44.9° |
| C19 | N | C4 | C3 | 170.9° | 175.9° |
| C19 | N | C4 | H3 | 68.4° | 63.8° |
| C19 | N | C4 | H4 | 50.2° | 55.6° |
| C19 | N | C5 | H5 | 47.3° | 45.5° |
| C19 | N | C5 | H6 | 72.7° | 75.0° |
| N | C19 | C20 | H11 | 138.6° | 98.5° |
| N | C19 | C20 | H12 | 16.3° | 25.3° |
| C19 | C22 | N3 | O1 | 168.6° | 180.0° |
| C22 | C19 | N | C4 | 67.9° | 47.5° |
| C19 | C22 | N3 | H2 | 177.1° | 179.5° |
| C22 | C19 | C20 | H11 | 91.9° | 143.1° |
| C22 | C19 | C20 | H12 | 145.8° | 93.0° |
| C22 | N3 | C21 | H13 | 98.6° | 102.0° |
| C22 | N3 | C21 | H14 | 139.3° | 136.0° |
| N3 | C22 | C19 | H15 | 127.2° | 102.2° |
| N | C4 | C3 | C17 | 15.9° | 17.4° |
| N | C4 | C3 | H3 | 120.7° | 120.3° |
| N | C4 | C3 | H4 | 120.7° | 120.3° |
| N | C4 | C3 | C2 | 167.4° | 162.6° |
| N | C4 | H3 | H4 | 117.8° | 119.5° |
| C4 | N | C5 | H5 | 173.1° | 169.0° |
| C4 | N | C5 | H6 | 53.2° | 48.4° |
| C4 | N | C19 | H15 | 48.8° | 170.4° |
| C17 | C18 | C | H19 | 180.0° | 179.9° |
| C18 | C17 | C3 | C4 | 173.8° | 179.7° |
| C18 | C17 | C3 | C2 | 2.9° | 0.3° |
| C17 | C18 | C | CL | 174.8° | 179.9° |
| C17 | C18 | C | C1 | 1.6° | 0.0° |
| C18 | C17 | C6 | H7 | 34.4° | 43.1° |
| C3 | C17 | C18 | C | 3.4° | 0.2° |
| C17 | C3 | C4 | C2 | 176.7° | 180.0° |
| C17 | C3 | C2 | C1 | 0.5° | 0.2° |
| C17 | C3 | C4 | H3 | 136.6° | 137.7° |
| C17 | C3 | C4 | H4 | 104.8° | 102.9° |
| C3 | C17 | C6 | H7 | 148.1° | 136.9° |
| C17 | C3 | C2 | H17 | 179.5° | 179.8° |
| C3 | C17 | C18 | H19 | 176.6° | 179.9° |
| C18 | C | CL | C1 | 176.5° | 179.9° |
| C18 | C | C1 | C2 | 0.8° | 0.1° |
| C18 | C | C1 | H18 | 179.2° | 179.9° |
| O1 | C22 | N3 | H2 | 8.5° | 0.5° |
| O1 | C22 | C19 | H15 | 41.3° | 77.8° |
| C4 | C3 | C2 | C1 | 176.3° | 179.8° |
| C3 | C4 | H3 | H4 | 117.8° | 119.4° |
| C4 | C3 | C2 | H17 | 3.7° | 0.2° |
| C3 | C2 | C1 | C | 1.3° | 0.0° |
| C3 | C2 | C1 | H17 | 180.0° | 180.0° |
| C2 | C3 | C4 | H3 | 46.7° | 42.3° |
| C2 | C3 | C4 | H4 | 71.9° | 77.1° |
| C3 | C2 | C1 | H18 | 178.7° | 180.0° |
| CL | C | C1 | C2 | 177.2° | 180.0° |
| CL | C | C1 | H18 | 2.8° | 0.0° |
| CL | C | C18 | H19 | 5.2° | 0.0° |
| C | C1 | C2 | H18 | 180.0° | 180.0° |
| C | C1 | C2 | H17 | 178.7° | 180.0° |
| C1 | C | C18 | H19 | 178.4° | 179.9° |
| H2 | N3 | C21 | H13 | 81.4° | 78.4° |
| H2 | N3 | C21 | H14 | 40.7° | 43.6° |
| H5 | C5 | C6 | H7 | 62.8° | 69.7° |
| H6 | C5 | C6 | H7 | 57.1° | 50.9° |
| H9 | C13 | C14 | H20 | 0.5° | 0.0° |
| H9 | C13 | C12 | H21 | 0.2° | 0.0° |
| H10 | C15 | C14 | H20 | 0.5° | 0.1° |
| H11 | C20 | C21 | H13 | 150.3° | 24.5° |
| H11 | C20 | C21 | H14 | 28.2° | 97.4° |
| H11 | C20 | C19 | H15 | 19.5° | 24.0° |
| H12 | C20 | C21 | H13 | 28.1° | 148.3° |
| H12 | C20 | C21 | H14 | 94.1° | 26.3° |
| H12 | C20 | C19 | H15 | 102.8° | 147.8° |
| H17 | C2 | C1 | H18 | 1.3° | 0.0° |
