RIJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C12 | doub | 1.21Å | 1.21Å | |
| C18 | C19 | doub | 1.36Å | 1.37Å | Aromatic |
| C18 | C17 | sing | 1.40Å | 1.42Å | Aromatic |
| C19 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.40Å | 1.42Å | Aromatic |
| C16 | N3 | sing | 1.31Å | 1.33Å | Aromatic |
| C17 | C22 | sing | 1.42Å | 1.43Å | Aromatic |
| C20 | C21 | doub | 1.36Å | 1.37Å | Aromatic |
| N3 | C15 | doub | 1.32Å | 1.34Å | Aromatic |
| C22 | C21 | sing | 1.40Å | 1.42Å | Aromatic |
| C22 | C14 | doub | 1.41Å | 1.43Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | N2 | sing | 1.34Å | 1.41Å | |
| C12 | C11 | sing | 1.51Å | 1.51Å | |
| C14 | N2 | sing | 1.40Å | 1.46Å | |
| N2 | C13 | sing | 1.34Å | 1.39Å | |
| C11 | C10 | sing | 1.54Å | 1.54Å | |
| C13 | C10 | sing | 1.51Å | 1.53Å | |
| C13 | O2 | doub | 1.21Å | 1.22Å | |
| C10 | C23 | sing | 1.52Å | 1.55Å | |
| C10 | C9 | sing | 1.50Å | 1.53Å | |
| C23 | N1 | sing | 1.47Å | 1.46Å | |
| O | C1 | doub | 1.21Å | 1.23Å | |
| C | N | sing | 1.46Å | 1.45Å | |
| C1 | N | sing | 1.35Å | 1.33Å | |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| C9 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | C4 | sing | 1.38Å | 1.41Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | C2 | sing | 1.47Å | 1.46Å | |
| N1 | C3 | sing | 1.47Å | 1.47Å | |
| C4 | C3 | sing | 1.51Å | 1.51Å | |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | CL | sing | 1.74Å | 1.74Å | |
| C7 | C6 | doub | 1.38Å | 1.37Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.08Å | 1.08Å | |
| C20 | H6 | sing | 1.08Å | 1.08Å | |
| C21 | H7 | sing | 1.08Å | 1.08Å | |
| C19 | H8 | sing | 1.08Å | 1.08Å | |
| C18 | H9 | sing | 1.08Å | 1.08Å | |
| C16 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C3 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C23 | H15 | sing | 1.09Å | 1.10Å | |
| C23 | H16 | sing | 1.09Å | 1.10Å | |
| C2 | H17 | sing | 1.09Å | 1.10Å | |
| C2 | H18 | sing | 1.09Å | 1.10Å | |
| N | H19 | sing | 0.97Å | 1.00Å | |
| C | H20 | sing | 1.09Å | 1.10Å | |
| C | H21 | sing | 1.09Å | 1.10Å | |
| C | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C12 | N2 | 125.1° | 125.4° |
| O1 | C12 | C11 | 127.8° | 125.4° |
| C19 | C18 | C17 | 120.7° | 119.6° |
| C18 | C19 | C20 | 120.5° | 121.1° |
| C18 | C19 | H8 | 119.8° | 119.4° |
| C19 | C18 | H9 | 119.7° | 120.2° |
| C18 | C17 | C16 | 123.4° | 122.0° |
| C18 | C17 | C22 | 119.0° | 119.3° |
| C17 | C18 | H9 | 119.6° | 120.2° |
| C19 | C20 | C21 | 120.8° | 121.0° |
| C19 | C20 | H6 | 119.6° | 119.5° |
| C20 | C19 | H8 | 119.7° | 119.5° |
| C17 | C16 | N3 | 124.3° | 120.2° |
| C16 | C17 | C22 | 117.6° | 118.7° |
| C17 | C16 | H10 | 117.8° | 119.9° |
| C16 | N3 | C15 | 117.4° | 122.9° |
| N3 | C16 | H10 | 117.9° | 120.0° |
| C17 | C22 | C21 | 118.1° | 119.6° |
| C17 | C22 | C14 | 117.5° | 118.2° |
| C20 | C21 | C22 | 121.0° | 119.5° |
| C21 | C20 | H6 | 119.6° | 119.5° |
| C20 | C21 | H7 | 119.5° | 120.2° |
| N3 | C15 | C14 | 124.8° | 121.6° |
| N3 | C15 | H5 | 117.6° | 119.2° |
| C21 | C22 | C14 | 124.5° | 122.2° |
| C22 | C21 | H7 | 119.5° | 120.2° |
| C22 | C14 | C15 | 118.4° | 118.4° |
| C22 | C14 | N2 | 119.1° | 120.8° |
| C15 | C14 | N2 | 121.9° | 120.8° |
| C14 | C15 | H5 | 117.6° | 119.2° |
| N2 | C12 | C11 | 107.1° | 109.2° |
| C12 | N2 | C14 | 122.2° | 122.8° |
| C12 | N2 | C13 | 112.9° | 114.4° |
| C12 | C11 | C10 | 104.7° | 103.4° |
| C12 | C11 | H11 | 110.6° | 110.7° |
| C12 | C11 | H12 | 110.7° | 110.6° |
| C14 | N2 | C13 | 124.6° | 122.8° |
| N2 | C13 | C10 | 107.6° | 109.0° |
| N2 | C13 | O2 | 126.1° | 125.5° |
| C11 | C10 | C13 | 102.5° | 104.0° |
| C11 | C10 | C23 | 111.4° | 110.2° |
| C11 | C10 | C9 | 115.4° | 110.2° |
| C10 | C11 | H11 | 110.6° | 110.6° |
| C10 | C11 | H12 | 110.6° | 110.6° |
| C10 | C13 | O2 | 126.4° | 125.5° |
| C13 | C10 | C23 | 105.7° | 110.6° |
| C13 | C10 | C9 | 110.0° | 110.6° |
| C23 | C10 | C9 | 111.1° | 111.0° |
| C10 | C23 | N1 | 109.5° | 108.5° |
| C10 | C23 | H15 | 109.5° | 109.6° |
| C10 | C23 | H16 | 109.5° | 109.6° |
| C10 | C9 | C8 | 121.6° | 118.8° |
| C10 | C9 | C4 | 118.6° | 121.4° |
| C23 | N1 | C2 | 116.4° | 111.0° |
| C23 | N1 | C3 | 110.2° | 110.4° |
| N1 | C23 | H15 | 109.5° | 109.6° |
| N1 | C23 | H16 | 109.5° | 109.6° |
| O | C1 | N | 122.4° | 120.0° |
| O | C1 | C2 | 120.6° | 120.0° |
| C | N | C1 | 122.4° | 120.0° |
| C | N | H19 | 118.8° | 120.0° |
| N | C | H20 | 109.5° | 109.5° |
| N | C | H21 | 109.5° | 109.5° |
| N | C | H22 | 109.5° | 109.5° |
| N | C1 | C2 | 117.0° | 120.0° |
| C1 | N | H19 | 118.8° | 120.0° |
| C1 | C2 | N1 | 114.2° | 109.5° |
| C1 | C2 | H17 | 108.3° | 109.5° |
| C1 | C2 | H18 | 108.3° | 109.5° |
| C8 | C9 | C4 | 119.5° | 119.8° |
| C9 | C8 | C7 | 119.1° | 120.4° |
| C9 | C8 | H4 | 120.4° | 119.8° |
| C9 | C4 | C3 | 122.0° | 121.7° |
| C9 | C4 | C5 | 119.3° | 119.8° |
| C8 | C7 | CL | 119.1° | 120.1° |
| C8 | C7 | C6 | 122.0° | 119.8° |
| C7 | C8 | H4 | 120.5° | 119.8° |
| C2 | N1 | C3 | 111.9° | 111.0° |
| N1 | C2 | H17 | 108.3° | 109.5° |
| N1 | C2 | H18 | 108.3° | 109.5° |
| N1 | C3 | C4 | 112.5° | 110.7° |
| N1 | C3 | H13 | 108.7° | 109.2° |
| N1 | C3 | H14 | 108.7° | 109.2° |
| C3 | C4 | C5 | 118.6° | 118.5° |
| C4 | C3 | H13 | 108.7° | 109.2° |
| C4 | C3 | H14 | 108.7° | 109.3° |
| C4 | C5 | C6 | 121.1° | 120.4° |
| C4 | C5 | H2 | 119.5° | 119.9° |
| CL | C7 | C6 | 118.9° | 120.1° |
| C7 | C6 | C5 | 118.9° | 119.9° |
| C7 | C6 | H3 | 120.5° | 120.1° |
| C6 | C5 | H2 | 119.4° | 119.8° |
| C5 | C6 | H3 | 120.6° | 120.1° |
| H11 | C11 | H12 | 109.5° | 110.7° |
| H13 | C3 | H14 | 109.5° | 109.2° |
| H15 | C23 | H16 | 109.5° | 109.8° |
| H17 | C2 | H18 | 109.5° | 109.4° |
| H20 | C | H21 | 109.5° | 109.5° |
| H20 | C | H22 | 109.5° | 109.4° |
| H21 | C | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C12 | N2 | C11 | 179.5° | 179.9° |
| O1 | C12 | N2 | C14 | 12.1° | 0.1° |
| O1 | C12 | N2 | C13 | 174.4° | 179.9° |
| O1 | C12 | C11 | C10 | 161.7° | 179.9° |
| O1 | C12 | C11 | H11 | 42.4° | 61.5° |
| O1 | C12 | C11 | H12 | 79.1° | 61.6° |
| C19 | C18 | C17 | H9 | 180.0° | 180.0° |
| C18 | C19 | C20 | H8 | 180.0° | 179.9° |
| C19 | C18 | C17 | C16 | 179.7° | 180.0° |
| C19 | C18 | C17 | C22 | 0.7° | 0.0° |
| C18 | C19 | C20 | C21 | 1.0° | 0.1° |
| C18 | C19 | C20 | H6 | 179.1° | 180.0° |
| C17 | C18 | C19 | C20 | 0.5° | 0.1° |
| C18 | C17 | C16 | C22 | 179.0° | 180.0° |
| C18 | C17 | C16 | N3 | 177.6° | 180.0° |
| C18 | C17 | C22 | C21 | 1.5° | 0.0° |
| C18 | C17 | C22 | C14 | 178.2° | 179.9° |
| C17 | C18 | C19 | H8 | 179.5° | 180.0° |
| C18 | C17 | C16 | H10 | 2.4° | 0.0° |
| C19 | C20 | C21 | H6 | 180.0° | 179.9° |
| C19 | C20 | C21 | C22 | 0.2° | 0.1° |
| C19 | C20 | C21 | H7 | 179.9° | 180.0° |
| C20 | C19 | C18 | H9 | 179.5° | 179.9° |
| C17 | C16 | N3 | H10 | 180.0° | 180.0° |
| C17 | C16 | N3 | C15 | 0.5° | 0.0° |
| C16 | C17 | C22 | C21 | 179.5° | 180.0° |
| C16 | C17 | C22 | C14 | 0.8° | 0.0° |
| C16 | C17 | C18 | H9 | 0.3° | 0.0° |
| N3 | C16 | C17 | C22 | 1.3° | 0.0° |
| C16 | N3 | C15 | C14 | 1.0° | 0.1° |
| C16 | N3 | C15 | H5 | 179.0° | 180.0° |
| C17 | C22 | C21 | C20 | 1.1° | 0.1° |
| C17 | C22 | C21 | C14 | 179.7° | 179.9° |
| C17 | C22 | C14 | C15 | 0.4° | 0.1° |
| C17 | C22 | C14 | N2 | 171.7° | 180.0° |
| C17 | C22 | C21 | H7 | 178.9° | 180.0° |
| C22 | C17 | C18 | H9 | 179.3° | 180.0° |
| C22 | C17 | C16 | H10 | 178.7° | 180.0° |
| C20 | C21 | C22 | H7 | 180.0° | 179.9° |
| C20 | C21 | C22 | C14 | 178.6° | 180.0° |
| C21 | C20 | C19 | H8 | 179.0° | 180.0° |
| N3 | C15 | C14 | C22 | 1.4° | 0.1° |
| N3 | C15 | C14 | H5 | 180.0° | 179.9° |
| N3 | C15 | C14 | N2 | 172.4° | 179.9° |
| C15 | N3 | C16 | H10 | 179.5° | 180.0° |
| C21 | C22 | C14 | C15 | 179.2° | 180.0° |
| C21 | C22 | C14 | N2 | 8.0° | 0.0° |
| C22 | C21 | C20 | H6 | 179.9° | 180.0° |
| C22 | C14 | C15 | N2 | 171.0° | 180.0° |
| C22 | C14 | N2 | C12 | 100.1° | 90.0° |
| C22 | C14 | N2 | C13 | 87.2° | 89.9° |
| C22 | C14 | C15 | H5 | 178.6° | 180.0° |
| C14 | C22 | C21 | H7 | 1.4° | 0.1° |
| C15 | C14 | N2 | C12 | 89.0° | 90.1° |
| C15 | C14 | N2 | C13 | 83.7° | 90.0° |
| C12 | N2 | C14 | C13 | 172.7° | 179.9° |
| N2 | C12 | C11 | C10 | 17.8° | 0.1° |
| C12 | N2 | C13 | C10 | 10.1° | 0.0° |
| C12 | N2 | C13 | O2 | 169.4° | 179.9° |
| N2 | C12 | C11 | H11 | 137.0° | 118.4° |
| N2 | C12 | C11 | H12 | 101.5° | 118.5° |
| C11 | C12 | N2 | C14 | 168.4° | 180.0° |
| C11 | C12 | N2 | C13 | 5.0° | 0.1° |
| C12 | C11 | C10 | H11 | 119.2° | 118.5° |
| C12 | C11 | C10 | H12 | 119.3° | 118.5° |
| C12 | C11 | C10 | C13 | 22.6° | 0.1° |
| C12 | C11 | C10 | C23 | 90.1° | 118.5° |
| C12 | C11 | C10 | C9 | 142.1° | 118.6° |
| C12 | C11 | H11 | H12 | 122.2° | 123.1° |
| C14 | N2 | C13 | C10 | 176.6° | 180.0° |
| C14 | N2 | C13 | O2 | 3.9° | 0.1° |
| N2 | C14 | C15 | H5 | 7.6° | 0.0° |
| N2 | C13 | C10 | C11 | 20.3° | 0.0° |
| N2 | C13 | C10 | O2 | 179.5° | 179.9° |
| N2 | C13 | C10 | C23 | 96.4° | 118.3° |
| N2 | C13 | C10 | C9 | 143.5° | 118.3° |
| C11 | C10 | C13 | C23 | 116.7° | 118.3° |
| C11 | C10 | C13 | C9 | 123.2° | 118.3° |
| C11 | C10 | C13 | O2 | 159.2° | 179.9° |
| C11 | C10 | C23 | C9 | 130.1° | 122.4° |
| C11 | C10 | C23 | N1 | 177.6° | 171.4° |
| C11 | C10 | C9 | C8 | 35.0° | 41.7° |
| C11 | C10 | C9 | C4 | 152.2° | 138.3° |
| C10 | C11 | H11 | H12 | 122.2° | 123.0° |
| C11 | C10 | C23 | H15 | 57.6° | 51.7° |
| C11 | C10 | C23 | H16 | 62.4° | 68.9° |
| C13 | C10 | C23 | C9 | 119.3° | 123.2° |
| C13 | C10 | C23 | N1 | 67.0° | 74.2° |
| C13 | C10 | C9 | C8 | 80.3° | 72.7° |
| C13 | C10 | C9 | C4 | 92.5° | 107.3° |
| C13 | C10 | C11 | H11 | 141.8° | 118.5° |
| C13 | C10 | C11 | H12 | 96.7° | 118.5° |
| C13 | C10 | C23 | H15 | 52.9° | 166.1° |
| C13 | C10 | C23 | H16 | 172.9° | 45.6° |
| O2 | C13 | C10 | C23 | 84.1° | 61.8° |
| O2 | C13 | C10 | C9 | 36.0° | 61.6° |
| C10 | C23 | N1 | H15 | 120.0° | 119.7° |
| C10 | C23 | N1 | H16 | 120.0° | 119.7° |
| C23 | C10 | C9 | C8 | 163.0° | 164.1° |
| C23 | C10 | C9 | C4 | 24.2° | 15.9° |
| C10 | C23 | N1 | C2 | 163.4° | 166.3° |
| C10 | C23 | N1 | C3 | 67.8° | 70.2° |
| C23 | C10 | C11 | H11 | 29.2° | 123.0° |
| C23 | C10 | C11 | H12 | 150.7° | 0.0° |
| C10 | C23 | H15 | H16 | 120.0° | 120.5° |
| C9 | C10 | C23 | N1 | 52.3° | 49.0° |
| C10 | C9 | C8 | C4 | 172.7° | 180.0° |
| C10 | C9 | C8 | C7 | 169.3° | 179.8° |
| C10 | C9 | C4 | C3 | 10.7° | 0.4° |
| C10 | C9 | C4 | C5 | 170.2° | 179.7° |
| C10 | C9 | C8 | H4 | 10.7° | 0.2° |
| C9 | C10 | C11 | H11 | 98.7° | 0.1° |
| C9 | C10 | C11 | H12 | 22.8° | 122.9° |
| C9 | C10 | C23 | H15 | 172.3° | 70.7° |
| C9 | C10 | C23 | H16 | 67.7° | 168.7° |
| C23 | N1 | C2 | C1 | 103.3° | 170.8° |
| C23 | N1 | C2 | C3 | 128.0° | 123.2° |
| C23 | N1 | C3 | C4 | 52.1° | 52.9° |
| C23 | N1 | C3 | H13 | 172.6° | 173.2° |
| C23 | N1 | C3 | H14 | 68.4° | 67.4° |
| N1 | C23 | H15 | H16 | 120.0° | 120.5° |
| C23 | N1 | C2 | H17 | 136.0° | 50.8° |
| C23 | N1 | C2 | H18 | 17.4° | 69.1° |
| O | C1 | N | C | 5.9° | 0.0° |
| O | C1 | N | C2 | 179.0° | 180.0° |
| O | C1 | C2 | N1 | 155.3° | 0.0° |
| O | C1 | C2 | H17 | 84.0° | 120.0° |
| O | C1 | C2 | H18 | 34.6° | 120.1° |
| O | C1 | N | H19 | 174.1° | 180.0° |
| C | N | C1 | H19 | 180.0° | 180.0° |
| C | N | C1 | C2 | 173.1° | 180.0° |
| N | C | H20 | H21 | 120.0° | 120.0° |
| N | C | H20 | H22 | 120.0° | 120.0° |
| N | C | H21 | H22 | 120.0° | 120.0° |
| N | C1 | C2 | N1 | 23.7° | 180.0° |
| N | C1 | C2 | H17 | 97.0° | 60.0° |
| N | C1 | C2 | H18 | 144.4° | 60.0° |
| C1 | N | C | H20 | 180.0° | 180.0° |
| C1 | N | C | H21 | 60.0° | 60.0° |
| C1 | N | C | H22 | 60.0° | 60.1° |
| C1 | C2 | N1 | H17 | 120.7° | 120.0° |
| C1 | C2 | N1 | H18 | 120.7° | 120.0° |
| C1 | C2 | N1 | C3 | 128.7° | 66.0° |
| C1 | C2 | H17 | H18 | 117.9° | 120.0° |
| C2 | C1 | N | H19 | 6.9° | 0.0° |
| C9 | C8 | C7 | H4 | 180.0° | 179.9° |
| C8 | C9 | C4 | C3 | 176.3° | 179.6° |
| C8 | C9 | C4 | C5 | 2.8° | 0.3° |
| C9 | C8 | C7 | CL | 175.8° | 180.0° |
| C9 | C8 | C7 | C6 | 1.7° | 0.0° |
| C4 | C9 | C8 | C7 | 3.4° | 0.2° |
| C9 | C4 | C3 | N1 | 23.7° | 18.3° |
| C9 | C4 | C3 | C5 | 179.1° | 179.9° |
| C9 | C4 | C5 | C6 | 0.3° | 0.2° |
| C9 | C4 | C5 | H2 | 179.7° | 179.8° |
| C4 | C9 | C8 | H4 | 176.6° | 179.9° |
| C9 | C4 | C3 | H13 | 144.2° | 138.6° |
| C9 | C4 | C3 | H14 | 96.7° | 102.0° |
| C8 | C7 | CL | C6 | 177.5° | 180.0° |
| C8 | C7 | C6 | C5 | 0.7° | 0.1° |
| C8 | C7 | C6 | H3 | 179.2° | 179.9° |
| C2 | N1 | C3 | C4 | 176.7° | 176.5° |
| C2 | N1 | C3 | H13 | 56.2° | 63.2° |
| C2 | N1 | C3 | H14 | 62.8° | 56.1° |
| C2 | N1 | C23 | H15 | 43.4° | 74.0° |
| C2 | N1 | C23 | H16 | 76.6° | 46.6° |
| N1 | C2 | H17 | H18 | 117.8° | 120.0° |
| N1 | C3 | C4 | H13 | 120.4° | 120.3° |
| N1 | C3 | C4 | H14 | 120.5° | 120.3° |
| N1 | C3 | C4 | C5 | 157.2° | 161.8° |
| N1 | C3 | H13 | H14 | 118.6° | 119.3° |
| C3 | N1 | C23 | H15 | 172.2° | 49.5° |
| C3 | N1 | C23 | H16 | 52.2° | 170.1° |
| C3 | N1 | C2 | H17 | 8.0° | 174.0° |
| C3 | N1 | C2 | H18 | 110.6° | 54.0° |
| C3 | C4 | C5 | C6 | 178.8° | 179.7° |
| C3 | C4 | C5 | H2 | 1.2° | 0.3° |
| C4 | C3 | H13 | H14 | 118.6° | 119.5° |
| C4 | C5 | C6 | C7 | 1.4° | 0.0° |
| C4 | C5 | C6 | H2 | 180.0° | 180.0° |
| C4 | C5 | C6 | H3 | 178.5° | 179.9° |
| C5 | C4 | C3 | H13 | 36.7° | 41.5° |
| C5 | C4 | C3 | H14 | 82.4° | 77.9° |
| CL | C7 | C6 | C5 | 178.2° | 179.9° |
| CL | C7 | C6 | H3 | 1.8° | 0.2° |
| CL | C7 | C8 | H4 | 4.2° | 0.1° |
| C7 | C6 | C5 | H3 | 180.0° | 180.0° |
| C7 | C6 | C5 | H2 | 178.6° | 180.0° |
| C6 | C7 | C8 | H4 | 178.3° | 179.9° |
| H2 | C5 | C6 | H3 | 1.4° | 0.1° |
| H6 | C20 | C21 | H7 | 0.1° | 0.1° |
| H6 | C20 | C19 | H8 | 1.0° | 0.1° |
| H8 | C19 | C18 | H9 | 0.5° | 0.0° |
| H19 | N | C | H20 | 0.0° | 0.0° |
| H19 | N | C | H21 | 120.0° | 120.0° |
| H19 | N | C | H22 | 120.0° | 119.9° |
| H20 | C | H21 | H22 | 120.0° | 120.0° |
