RT4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C18 | doub | 1.36Å | 1.37Å | Aromatic |
| C17 | C16 | sing | 1.40Å | 1.42Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | C16 | doub | 1.40Å | 1.42Å | Aromatic |
| C15 | N3 | sing | 1.31Å | 1.33Å | Aromatic |
| C16 | C21 | sing | 1.42Å | 1.42Å | Aromatic |
| C19 | C20 | doub | 1.36Å | 1.37Å | Aromatic |
| N3 | C14 | doub | 1.32Å | 1.34Å | Aromatic |
| C21 | C20 | sing | 1.40Å | 1.42Å | Aromatic |
| C21 | C13 | doub | 1.41Å | 1.43Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | N2 | sing | 1.40Å | 1.41Å | |
| N2 | C12 | sing | 1.35Å | 1.35Å | |
| C12 | C11 | sing | 1.51Å | 1.53Å | |
| C12 | O2 | doub | 1.21Å | 1.23Å | |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| C11 | C22 | sing | 1.51Å | 1.51Å | |
| C10 | N | sing | 1.46Å | 1.47Å | |
| C7 | C8 | sing | 1.53Å | 1.48Å | |
| C7 | C9 | sing | 1.53Å | 1.48Å | |
| C7 | N1 | sing | 1.47Å | 1.46Å | |
| C8 | C9 | sing | 1.53Å | 1.49Å | |
| C5 | N | sing | 1.47Å | 1.45Å | |
| C5 | C6 | sing | 1.51Å | 1.52Å | |
| N | C4 | sing | 1.35Å | 1.38Å | |
| O1 | C6 | doub | 1.21Å | 1.23Å | |
| C6 | N1 | sing | 1.35Å | 1.34Å | |
| C22 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C3 | sing | 1.40Å | 1.40Å | Aromatic |
| C23 | C | sing | 1.39Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.48Å | 1.47Å | |
| C4 | O | doub | 1.21Å | 1.22Å | |
| C3 | C2 | doub | 1.39Å | 1.40Å | 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 | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.08Å | 1.08Å | |
| C17 | H10 | sing | 1.08Å | 1.08Å | |
| C20 | H11 | sing | 1.08Å | 1.08Å | |
| N2 | H12 | sing | 0.97Å | 1.00Å | |
| C19 | H13 | sing | 1.08Å | 1.08Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å | |
| C14 | H15 | sing | 1.08Å | 1.08Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C2 | H17 | sing | 1.08Å | 1.08Å | |
| C1 | H18 | sing | 1.08Å | 1.08Å | |
| C23 | H19 | sing | 1.08Å | 1.08Å | |
| C9 | H20 | sing | 1.09Å | 1.10Å | |
| C9 | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | C17 | C16 | 120.6° | 119.6° |
| C17 | C18 | C19 | 120.7° | 121.0° |
| C18 | C17 | H10 | 119.7° | 120.2° |
| C17 | C18 | H14 | 119.6° | 119.5° |
| C17 | C16 | C15 | 123.2° | 122.0° |
| C17 | C16 | C21 | 119.1° | 119.3° |
| C16 | C17 | H10 | 119.7° | 120.2° |
| C18 | C19 | C20 | 120.6° | 121.0° |
| C18 | C19 | H13 | 119.7° | 119.5° |
| C19 | C18 | H14 | 119.7° | 119.5° |
| C16 | C15 | N3 | 124.2° | 120.2° |
| C15 | C16 | C21 | 117.7° | 118.7° |
| C16 | C15 | H9 | 117.9° | 119.9° |
| C15 | N3 | C14 | 117.5° | 122.9° |
| N3 | C15 | H9 | 117.9° | 119.9° |
| C16 | C21 | C20 | 118.2° | 119.6° |
| C16 | C21 | C13 | 118.1° | 118.2° |
| C19 | C20 | C21 | 120.9° | 119.5° |
| C19 | C20 | H11 | 119.5° | 120.3° |
| C20 | C19 | H13 | 119.7° | 119.6° |
| N3 | C14 | C13 | 125.1° | 121.6° |
| N3 | C14 | H15 | 117.5° | 119.2° |
| C20 | C21 | C13 | 123.8° | 122.2° |
| C21 | C20 | H11 | 119.6° | 120.2° |
| C21 | C13 | C14 | 117.4° | 118.4° |
| C21 | C13 | N2 | 118.4° | 120.8° |
| C14 | C13 | N2 | 124.0° | 120.8° |
| C13 | C14 | H15 | 117.5° | 119.2° |
| C13 | N2 | C12 | 127.3° | 120.0° |
| C13 | N2 | H12 | 116.3° | 120.0° |
| N2 | C12 | C11 | 114.6° | 120.0° |
| N2 | C12 | O2 | 123.0° | 120.1° |
| C12 | N2 | H12 | 116.3° | 120.0° |
| C11 | C12 | O2 | 122.3° | 120.0° |
| C12 | C11 | C10 | 110.2° | 109.4° |
| C12 | C11 | C22 | 108.6° | 109.1° |
| C12 | C11 | H16 | 109.4° | 109.4° |
| C10 | C11 | C22 | 109.6° | 110.0° |
| C11 | C10 | N | 111.3° | 111.1° |
| C11 | C10 | H7 | 109.0° | 109.1° |
| C11 | C10 | H8 | 109.0° | 109.1° |
| C10 | C11 | H16 | 109.4° | 109.4° |
| C11 | C22 | C23 | 120.3° | 120.9° |
| C11 | C22 | C3 | 120.5° | 119.2° |
| C22 | C11 | H16 | 109.6° | 109.5° |
| C10 | N | C5 | 113.8° | 119.4° |
| C10 | N | C4 | 122.3° | 121.2° |
| N | C10 | H7 | 109.0° | 109.2° |
| N | C10 | H8 | 109.0° | 109.2° |
| C8 | C7 | C9 | 60.2° | 60.0° |
| C8 | C7 | N1 | 118.8° | 117.5° |
| C7 | C8 | C9 | 59.9° | 60.0° |
| C8 | C7 | H4 | 115.8° | 117.5° |
| C7 | C8 | H5 | 120.0° | 117.5° |
| C7 | C8 | H6 | 120.0° | 117.5° |
| C9 | C7 | N1 | 118.5° | 117.5° |
| C7 | C9 | C8 | 59.9° | 60.0° |
| C9 | C7 | H4 | 115.8° | 117.5° |
| C7 | C9 | H20 | 120.0° | 117.5° |
| C7 | C9 | H21 | 120.0° | 117.5° |
| C7 | N1 | C6 | 123.4° | 120.0° |
| C7 | N1 | H1 | 118.3° | 120.0° |
| N1 | C7 | H4 | 116.2° | 115.6° |
| C9 | C8 | H5 | 120.0° | 117.6° |
| C9 | C8 | H6 | 120.0° | 117.5° |
| C8 | C9 | H20 | 120.0° | 117.5° |
| C8 | C9 | H21 | 120.0° | 117.5° |
| N | C5 | C6 | 116.7° | 109.4° |
| C5 | N | C4 | 119.5° | 119.4° |
| N | C5 | H2 | 107.6° | 109.5° |
| N | C5 | H3 | 107.6° | 109.5° |
| C5 | C6 | O1 | 120.4° | 120.0° |
| C5 | C6 | N1 | 116.9° | 120.0° |
| C6 | C5 | H2 | 107.7° | 109.5° |
| C6 | C5 | H3 | 107.7° | 109.4° |
| N | C4 | C3 | 116.9° | 119.0° |
| N | C4 | O | 121.8° | 120.4° |
| O1 | C6 | N1 | 122.8° | 120.0° |
| C6 | N1 | H1 | 118.3° | 120.0° |
| C23 | C22 | C3 | 119.2° | 119.8° |
| C22 | C23 | C | 119.7° | 119.9° |
| C22 | C23 | H19 | 120.2° | 120.0° |
| C22 | C3 | C4 | 120.6° | 118.8° |
| C22 | C3 | C2 | 120.0° | 120.1° |
| C23 | C | CL | 119.0° | 119.8° |
| C23 | C | C1 | 121.7° | 120.4° |
| C | C23 | H19 | 120.1° | 120.1° |
| C3 | C4 | O | 121.2° | 120.5° |
| C4 | C3 | C2 | 119.3° | 121.1° |
| C3 | C2 | C1 | 120.3° | 119.6° |
| C3 | C2 | H17 | 119.8° | 120.2° |
| CL | C | C1 | 119.3° | 119.8° |
| C | C1 | C2 | 119.1° | 120.1° |
| C | C1 | H18 | 120.4° | 120.0° |
| C1 | C2 | H17 | 119.9° | 120.2° |
| C2 | C1 | H18 | 120.4° | 119.9° |
| H2 | C5 | H3 | 109.5° | 109.5° |
| H5 | C8 | H6 | 109.5° | 115.5° |
| H7 | C10 | H8 | 109.5° | 109.1° |
| H20 | C9 | H21 | 109.5° | 115.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | C17 | C16 | H10 | 180.0° | 179.9° |
| C17 | C18 | C19 | H14 | 180.0° | 180.0° |
| C18 | C17 | C16 | C15 | 179.1° | 180.0° |
| C18 | C17 | C16 | C21 | 1.1° | 0.0° |
| C17 | C18 | C19 | C20 | 0.9° | 0.0° |
| C17 | C18 | C19 | H13 | 179.2° | 180.0° |
| C16 | C17 | C18 | C19 | 0.1° | 0.0° |
| C17 | C16 | C15 | C21 | 179.7° | 180.0° |
| C17 | C16 | C15 | N3 | 179.4° | 180.0° |
| C17 | C16 | C21 | C20 | 1.6° | 0.0° |
| C17 | C16 | C21 | C13 | 178.1° | 180.0° |
| C17 | C16 | C15 | H9 | 0.6° | 0.0° |
| C16 | C17 | C18 | H14 | 179.9° | 180.0° |
| C18 | C19 | C20 | H13 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.4° | 0.0° |
| C19 | C18 | C17 | H10 | 179.9° | 179.9° |
| C18 | C19 | C20 | H11 | 179.6° | 180.0° |
| C16 | C15 | N3 | H9 | 180.0° | 180.0° |
| C16 | C15 | N3 | C14 | 0.7° | 0.1° |
| C15 | C16 | C21 | C20 | 178.7° | 180.0° |
| C15 | C16 | C21 | C13 | 1.6° | 0.0° |
| C15 | C16 | C17 | H10 | 0.9° | 0.1° |
| N3 | C15 | C16 | C21 | 0.4° | 0.0° |
| C15 | N3 | C14 | C13 | 0.6° | 0.1° |
| C15 | N3 | C14 | H15 | 179.4° | 180.0° |
| C16 | C21 | C20 | C19 | 0.9° | 0.0° |
| C16 | C21 | C20 | C13 | 179.7° | 179.9° |
| C16 | C21 | C13 | C14 | 1.8° | 0.1° |
| C16 | C21 | C13 | N2 | 172.9° | 180.0° |
| C21 | C16 | C15 | H9 | 179.6° | 180.0° |
| C21 | C16 | C17 | H10 | 178.8° | 179.9° |
| C16 | C21 | C20 | H11 | 179.2° | 180.0° |
| C19 | C20 | C21 | H11 | 180.0° | 179.9° |
| C19 | C20 | C21 | C13 | 178.8° | 179.9° |
| C20 | C19 | C18 | H14 | 179.2° | 180.0° |
| N3 | C14 | C13 | C21 | 0.7° | 0.1° |
| N3 | C14 | C13 | H15 | 180.0° | 179.9° |
| N3 | C14 | C13 | N2 | 173.6° | 179.9° |
| C14 | N3 | C15 | H9 | 179.3° | 179.9° |
| C20 | C21 | C13 | C14 | 178.5° | 180.0° |
| C20 | C21 | C13 | N2 | 6.8° | 0.0° |
| C21 | C20 | C19 | H13 | 179.6° | 180.0° |
| C21 | C13 | C14 | N2 | 174.4° | 180.0° |
| C21 | C13 | N2 | C12 | 92.7° | 155.2° |
| C13 | C21 | C20 | H11 | 1.1° | 0.0° |
| C21 | C13 | N2 | H12 | 87.4° | 24.8° |
| C21 | C13 | C14 | H15 | 179.3° | 180.0° |
| C14 | C13 | N2 | C12 | 81.7° | 24.8° |
| C14 | C13 | N2 | H12 | 98.3° | 155.3° |
| C13 | N2 | C12 | H12 | 180.0° | 180.0° |
| C13 | N2 | C12 | C11 | 177.3° | 174.5° |
| C13 | N2 | C12 | O2 | 0.6° | 5.6° |
| N2 | C13 | C14 | H15 | 6.3° | 0.1° |
| N2 | C12 | C11 | O2 | 178.0° | 179.9° |
| N2 | C12 | C11 | C10 | 88.2° | 180.0° |
| N2 | C12 | C11 | C22 | 151.7° | 59.6° |
| N2 | C12 | C11 | H16 | 32.1° | 60.2° |
| C12 | C11 | C10 | C22 | 119.5° | 119.9° |
| C12 | C11 | C10 | H16 | 120.3° | 119.9° |
| C12 | C11 | C22 | H16 | 119.5° | 119.7° |
| C12 | C11 | C10 | N | 71.1° | 69.0° |
| C12 | C11 | C22 | C23 | 91.3° | 94.0° |
| C12 | C11 | C22 | C3 | 87.0° | 86.5° |
| C12 | C11 | C10 | H7 | 49.2° | 51.5° |
| C12 | C11 | C10 | H8 | 168.7° | 170.6° |
| C11 | C12 | N2 | H12 | 2.7° | 5.5° |
| O2 | C12 | C11 | C10 | 89.8° | 0.1° |
| O2 | C12 | C11 | C22 | 30.3° | 120.5° |
| O2 | C12 | N2 | H12 | 179.3° | 174.4° |
| O2 | C12 | C11 | H16 | 149.9° | 119.8° |
| C10 | C11 | C22 | H16 | 120.1° | 120.3° |
| C11 | C10 | N | H7 | 120.3° | 120.4° |
| C11 | C10 | N | H8 | 120.2° | 120.4° |
| C11 | C10 | N | C5 | 161.2° | 142.2° |
| C11 | C10 | N | C4 | 42.5° | 37.7° |
| C10 | C11 | C22 | C23 | 148.2° | 146.0° |
| C10 | C11 | C22 | C3 | 33.4° | 33.5° |
| C11 | C10 | H7 | H8 | 119.2° | 119.2° |
| C22 | C11 | C10 | N | 48.4° | 50.9° |
| C11 | C22 | C23 | C3 | 178.4° | 179.5° |
| C11 | C22 | C23 | C | 176.1° | 179.6° |
| C11 | C22 | C3 | C4 | 6.8° | 0.4° |
| C11 | C22 | C3 | C2 | 176.0° | 179.6° |
| C22 | C11 | C10 | H7 | 168.6° | 171.3° |
| C22 | C11 | C10 | H8 | 71.9° | 69.5° |
| C11 | C22 | C23 | H19 | 3.9° | 0.5° |
| C10 | N | C5 | C4 | 157.1° | 179.9° |
| C10 | N | C5 | C6 | 126.6° | 90.1° |
| C10 | N | C4 | C3 | 14.8° | 2.7° |
| C10 | N | C4 | O | 169.0° | 177.0° |
| C10 | N | C5 | H2 | 5.5° | 30.0° |
| C10 | N | C5 | H3 | 112.4° | 150.0° |
| N | C10 | H7 | H8 | 119.2° | 119.2° |
| N | C10 | C11 | H16 | 168.6° | 171.2° |
| C8 | C7 | C9 | N1 | 108.6° | 107.5° |
| C8 | C7 | C9 | H4 | 106.2° | 107.5° |
| C8 | C7 | N1 | H4 | 145.4° | 145.7° |
| C7 | C8 | C9 | H5 | 109.4° | 107.5° |
| C7 | C8 | C9 | H6 | 109.5° | 107.5° |
| C8 | C7 | N1 | C6 | 70.1° | 154.7° |
| C8 | C7 | N1 | H1 | 109.9° | 25.0° |
| C7 | C8 | H5 | H6 | 144.8° | 145.6° |
| C8 | C7 | C9 | H20 | 109.5° | 107.5° |
| C8 | C7 | C9 | H21 | 109.5° | 107.5° |
| C9 | C7 | N1 | H4 | 145.0° | 145.7° |
| C9 | C7 | N1 | C6 | 139.8° | 136.7° |
| C9 | C7 | N1 | H1 | 40.2° | 43.6° |
| C7 | C9 | H20 | H21 | 144.7° | 145.7° |
| C7 | N1 | C6 | C5 | 122.1° | 179.8° |
| C7 | N1 | C6 | O1 | 59.7° | 0.3° |
| C7 | N1 | C6 | H1 | 180.0° | 179.7° |
| N1 | C7 | C8 | H5 | 142.3° | 145.0° |
| N1 | C7 | C8 | H6 | 1.2° | 0.0° |
| N1 | C7 | C9 | H20 | 0.8° | 0.1° |
| N1 | C7 | C9 | H21 | 141.9° | 145.0° |
| C9 | C8 | H5 | H6 | 144.8° | 145.7° |
| C8 | C9 | H20 | H21 | 144.8° | 145.7° |
| N | C5 | C6 | H2 | 121.0° | 120.0° |
| N | C5 | C6 | H3 | 121.0° | 119.9° |
| N | C5 | C6 | O1 | 175.7° | 0.0° |
| N | C5 | C6 | N1 | 2.5° | 180.0° |
| C5 | N | C4 | C3 | 169.8° | 177.2° |
| C5 | N | C4 | O | 13.9° | 3.0° |
| N | C5 | H2 | H3 | 116.7° | 120.0° |
| C5 | N | C10 | H7 | 40.9° | 21.8° |
| C5 | N | C10 | H8 | 78.5° | 97.4° |
| C6 | C5 | N | C4 | 76.4° | 90.0° |
| C5 | C6 | O1 | N1 | 178.1° | 180.0° |
| C5 | C6 | N1 | H1 | 57.9° | 0.0° |
| C6 | C5 | H2 | H3 | 116.7° | 120.0° |
| N | C4 | C3 | C22 | 4.5° | 17.9° |
| N | C4 | C3 | O | 176.3° | 179.8° |
| N | C4 | C3 | C2 | 172.7° | 162.1° |
| C4 | N | C5 | H2 | 162.6° | 150.0° |
| C4 | N | C5 | H3 | 44.7° | 29.9° |
| C4 | N | C10 | H7 | 162.7° | 158.1° |
| C4 | N | C10 | H8 | 77.8° | 82.7° |
| O1 | C6 | N1 | H1 | 120.3° | 180.0° |
| O1 | C6 | C5 | H2 | 63.3° | 120.0° |
| O1 | C6 | C5 | H3 | 54.6° | 120.0° |
| N1 | C6 | C5 | H2 | 118.5° | 60.0° |
| N1 | C6 | C5 | H3 | 123.5° | 60.1° |
| C6 | N1 | C7 | H4 | 75.2° | 9.0° |
| C22 | C23 | C | H19 | 180.0° | 180.0° |
| C23 | C22 | C3 | C4 | 174.8° | 179.9° |
| C23 | C22 | C3 | C2 | 2.4° | 0.1° |
| C22 | C23 | C | CL | 177.9° | 180.0° |
| C22 | C23 | C | C1 | 0.6° | 0.1° |
| C23 | C22 | C11 | H16 | 28.1° | 25.7° |
| C3 | C22 | C23 | C | 2.3° | 0.1° |
| C22 | C3 | C4 | C2 | 177.2° | 180.0° |
| C22 | C3 | C4 | O | 171.8° | 162.3° |
| C22 | C3 | C2 | C1 | 0.8° | 0.1° |
| C3 | C22 | C11 | H16 | 153.5° | 153.8° |
| C22 | C3 | C2 | H17 | 179.2° | 179.9° |
| C3 | C22 | C23 | H19 | 177.7° | 179.9° |
| C23 | C | CL | C1 | 178.5° | 179.9° |
| C23 | C | C1 | C2 | 1.0° | 0.1° |
| C23 | C | C1 | H18 | 179.0° | 180.0° |
| C4 | C3 | C2 | C1 | 176.4° | 179.9° |
| C4 | C3 | C2 | H17 | 3.6° | 0.1° |
| O | C4 | C3 | C2 | 11.0° | 17.7° |
| C3 | C2 | C1 | C | 0.9° | 0.1° |
| C3 | C2 | C1 | H17 | 180.0° | 180.0° |
| C3 | C2 | C1 | H18 | 179.1° | 180.0° |
| CL | C | C1 | C2 | 179.5° | 180.0° |
| CL | C | C1 | H18 | 0.5° | 0.1° |
| CL | C | C23 | H19 | 2.1° | 0.0° |
| C | C1 | C2 | H18 | 180.0° | 179.9° |
| C | C1 | C2 | H17 | 179.1° | 179.9° |
| C1 | C | C23 | H19 | 179.4° | 179.9° |
| H1 | N1 | C7 | H4 | 104.8° | 170.7° |
| H4 | C7 | C8 | H5 | 3.2° | 0.0° |
| H4 | C7 | C8 | H6 | 144.3° | 145.0° |
| H4 | C7 | C9 | H20 | 144.3° | 145.0° |
| H4 | C7 | C9 | H21 | 3.2° | 0.0° |
| H5 | C8 | C9 | H20 | 141.1° | 145.0° |
| H5 | C8 | C9 | H21 | 0.0° | 0.0° |
| H6 | C8 | C9 | H20 | 0.0° | 0.0° |
| H6 | C8 | C9 | H21 | 141.1° | 145.0° |
| H7 | C10 | C11 | H16 | 71.1° | 68.4° |
| H8 | C10 | C11 | H16 | 48.4° | 50.8° |
| H10 | C17 | C18 | H14 | 0.1° | 0.1° |
| H11 | C20 | C19 | H13 | 0.4° | 0.0° |
| H13 | C19 | C18 | H14 | 0.8° | 0.0° |
| H17 | C2 | C1 | H18 | 0.9° | 0.0° |
