4RX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O12 | C11 | doub | 1.22Å | 1.22Å | |
| C11 | C13 | sing | 1.48Å | 1.47Å | |
| C11 | N10 | sing | 1.35Å | 1.38Å | |
| C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.40Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.53Å | 1.51Å | |
| C8 | C7 | sing | 1.53Å | 1.52Å | |
| C9 | C4 | sing | 1.53Å | 1.52Å | |
| C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C18 | doub | 1.40Å | 1.39Å | Aromatic |
| C7 | N10 | sing | 1.46Å | 1.44Å | |
| C7 | C6 | sing | 1.53Å | 1.52Å | |
| C16 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C23 | C4 | sing | 1.54Å | 1.53Å | |
| C23 | O22 | sing | 1.43Å | 1.43Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C4 | N3 | sing | 1.45Å | 1.48Å | |
| C6 | C5 | sing | 1.53Å | 1.52Å | |
| C5 | C20 | sing | 1.53Å | 1.51Å | |
| C17 | CL1 | sing | 1.74Å | 1.72Å | |
| N3 | C2 | doub | 1.28Å | 1.30Å | |
| O22 | C21 | sing | 1.43Å | 1.43Å | |
| C21 | C20 | sing | 1.52Å | 1.53Å | |
| C20 | S1 | sing | 1.81Å | 1.83Å | |
| C2 | S1 | sing | 1.76Å | 1.77Å | |
| C2 | N24 | sing | 1.38Å | 1.37Å | |
| C7 | H1 | sing | 1.09Å | 1.10Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.08Å | 1.08Å | |
| C14 | H6 | sing | 1.08Å | 1.08Å | |
| C16 | H7 | sing | 1.08Å | 1.08Å | |
| C18 | H8 | sing | 1.08Å | 1.08Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C21 | H13 | sing | 1.09Å | 1.10Å | |
| C21 | H14 | sing | 1.09Å | 1.10Å | |
| C23 | H15 | sing | 1.09Å | 1.10Å | |
| C23 | H16 | sing | 1.09Å | 1.10Å | |
| C20 | H17 | sing | 1.09Å | 1.10Å | |
| N24 | H18 | sing | 0.97Å | 1.00Å | |
| N24 | H19 | sing | 0.97Å | 1.00Å | |
| N10 | H20 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O12 | C11 | C13 | 120.7° | 120.0° |
| O12 | C11 | N10 | 127.2° | 120.0° |
| C13 | C11 | N10 | 112.1° | 120.0° |
| C11 | C13 | C14 | 118.4° | 120.1° |
| C11 | C13 | C18 | 120.7° | 120.1° |
| C11 | N10 | C7 | 126.1° | 120.0° |
| C11 | N10 | H20 | 117.0° | 120.0° |
| C15 | C14 | C13 | 118.9° | 119.9° |
| C14 | C15 | C16 | 121.1° | 120.1° |
| C14 | C15 | H5 | 119.5° | 119.9° |
| C15 | C14 | H6 | 120.5° | 120.1° |
| C14 | C13 | C18 | 121.0° | 119.7° |
| C13 | C14 | H6 | 120.6° | 120.1° |
| C9 | C8 | C7 | 113.3° | 109.7° |
| C8 | C9 | C4 | 110.9° | 109.2° |
| C9 | C8 | H9 | 108.5° | 109.4° |
| C9 | C8 | H10 | 108.5° | 109.5° |
| C8 | C9 | H11 | 109.1° | 109.5° |
| C8 | C9 | H12 | 109.1° | 109.5° |
| C8 | C7 | N10 | 108.5° | 109.4° |
| C8 | C7 | C6 | 113.1° | 109.7° |
| C8 | C7 | H1 | 109.3° | 109.4° |
| C7 | C8 | H9 | 108.5° | 109.4° |
| C7 | C8 | H10 | 108.5° | 109.4° |
| C9 | C4 | C23 | 108.0° | 109.6° |
| C9 | C4 | C5 | 109.2° | 109.1° |
| C9 | C4 | N3 | 106.7° | 110.1° |
| C4 | C9 | H11 | 109.1° | 109.5° |
| C4 | C9 | H12 | 109.1° | 109.6° |
| C15 | C16 | C17 | 119.3° | 120.3° |
| C16 | C15 | H5 | 119.4° | 119.9° |
| C15 | C16 | H7 | 120.3° | 119.8° |
| C13 | C18 | C17 | 119.1° | 119.8° |
| C13 | C18 | H8 | 120.4° | 120.1° |
| N10 | C7 | C6 | 106.3° | 109.4° |
| N10 | C7 | H1 | 110.4° | 109.4° |
| C7 | N10 | H20 | 117.0° | 120.0° |
| C7 | C6 | C5 | 110.2° | 109.2° |
| C6 | C7 | H1 | 109.3° | 109.5° |
| C7 | C6 | H2 | 109.3° | 109.5° |
| C7 | C6 | H3 | 109.3° | 109.5° |
| C16 | C17 | C18 | 120.7° | 120.1° |
| C16 | C17 | CL1 | 118.5° | 120.0° |
| C17 | C16 | H7 | 120.4° | 119.8° |
| C18 | C17 | CL1 | 120.9° | 119.9° |
| C17 | C18 | H8 | 120.5° | 120.1° |
| C4 | C23 | O22 | 110.7° | 107.5° |
| C23 | C4 | C5 | 109.2° | 108.1° |
| C23 | C4 | N3 | 109.2° | 108.3° |
| C4 | C23 | H15 | 109.2° | 109.9° |
| C4 | C23 | H16 | 109.2° | 109.9° |
| C23 | O22 | C21 | 111.5° | 114.0° |
| O22 | C23 | H15 | 109.2° | 109.8° |
| O22 | C23 | H16 | 109.2° | 109.8° |
| C5 | C4 | N3 | 114.4° | 111.6° |
| C4 | C5 | C6 | 113.3° | 109.3° |
| C4 | C5 | C20 | 109.7° | 108.8° |
| C4 | C5 | H4 | 107.0° | 109.6° |
| C4 | N3 | C2 | 121.4° | 127.8° |
| C6 | C5 | C20 | 112.3° | 110.2° |
| C5 | C6 | H2 | 109.3° | 109.6° |
| C5 | C6 | H3 | 109.3° | 109.5° |
| C6 | C5 | H4 | 107.1° | 109.5° |
| C5 | C20 | C21 | 106.8° | 111.2° |
| C5 | C20 | S1 | 109.8° | 108.9° |
| C20 | C5 | H4 | 107.1° | 109.5° |
| C5 | C20 | H17 | 110.6° | 108.7° |
| N3 | C2 | S1 | 126.9° | 124.6° |
| N3 | C2 | N24 | 120.8° | 117.7° |
| O22 | C21 | C20 | 111.5° | 111.5° |
| O22 | C21 | H13 | 109.0° | 109.1° |
| O22 | C21 | H14 | 108.9° | 109.0° |
| C21 | C20 | S1 | 112.5° | 111.3° |
| C20 | C21 | H13 | 108.9° | 109.1° |
| C20 | C21 | H14 | 108.9° | 109.0° |
| C21 | C20 | H17 | 110.3° | 108.7° |
| C20 | S1 | C2 | 102.6° | 100.4° |
| S1 | C20 | H17 | 106.9° | 107.9° |
| S1 | C2 | N24 | 112.4° | 117.7° |
| C2 | N24 | H18 | 120.0° | 120.0° |
| C2 | N24 | H19 | 120.0° | 120.0° |
| H2 | C6 | H3 | 109.4° | 109.5° |
| H9 | C8 | H10 | 109.5° | 109.4° |
| H11 | C9 | H12 | 109.4° | 109.6° |
| H13 | C21 | H14 | 109.5° | 109.0° |
| H15 | C23 | H16 | 109.5° | 109.9° |
| H18 | N24 | H19 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O12 | C11 | C13 | N10 | 178.8° | 180.0° |
| O12 | C11 | C13 | C14 | 33.8° | 0.1° |
| O12 | C11 | C13 | C18 | 146.4° | 180.0° |
| O12 | C11 | N10 | C7 | 4.0° | 0.0° |
| O12 | C11 | N10 | H20 | 176.0° | 180.0° |
| C11 | C13 | C14 | C15 | 179.4° | 180.0° |
| C11 | C13 | C14 | C18 | 179.7° | 179.9° |
| C13 | C11 | N10 | C7 | 174.7° | 180.0° |
| C11 | C13 | C18 | C17 | 179.3° | 179.7° |
| C11 | C13 | C14 | H6 | 0.6° | 0.1° |
| C11 | C13 | C18 | H8 | 0.7° | 0.3° |
| C13 | C11 | N10 | H20 | 5.3° | 0.0° |
| N10 | C11 | C13 | C14 | 145.0° | 180.0° |
| C11 | N10 | C7 | C8 | 93.6° | 84.7° |
| N10 | C11 | C13 | C18 | 34.7° | 0.0° |
| C11 | N10 | C7 | H20 | 180.0° | 180.0° |
| C11 | N10 | C7 | C6 | 144.5° | 155.0° |
| C11 | N10 | C7 | H1 | 26.1° | 35.1° |
| C15 | C14 | C13 | H6 | 180.0° | 179.9° |
| C14 | C15 | C16 | H5 | 180.0° | 179.7° |
| C15 | C14 | C13 | C18 | 0.3° | 0.1° |
| C14 | C15 | C16 | C17 | 0.4° | 0.3° |
| C14 | C15 | C16 | H7 | 179.6° | 179.7° |
| C13 | C14 | C15 | C16 | 0.1° | 0.1° |
| C14 | C13 | C18 | C17 | 0.4° | 0.3° |
| C13 | C14 | C15 | H5 | 179.9° | 179.8° |
| C14 | C13 | C18 | H8 | 179.5° | 179.8° |
| C9 | C8 | C7 | H9 | 120.6° | 120.1° |
| C9 | C8 | C7 | H10 | 120.6° | 120.1° |
| C8 | C9 | C4 | H11 | 120.2° | 119.9° |
| C8 | C9 | C4 | H12 | 120.2° | 119.9° |
| C9 | C8 | C7 | N10 | 168.5° | 179.5° |
| C9 | C8 | C7 | C6 | 50.9° | 59.4° |
| C8 | C9 | C4 | C23 | 174.9° | 178.9° |
| C8 | C9 | C4 | C5 | 56.3° | 60.7° |
| C8 | C9 | C4 | N3 | 67.8° | 62.1° |
| C9 | C8 | C7 | H1 | 71.1° | 60.7° |
| C9 | C8 | H9 | H10 | 118.2° | 119.9° |
| C8 | C9 | H11 | H12 | 119.3° | 120.1° |
| C7 | C8 | C9 | C4 | 53.8° | 59.8° |
| C8 | C7 | N10 | C6 | 121.9° | 120.3° |
| C8 | C7 | N10 | H1 | 119.7° | 119.8° |
| C8 | C7 | C6 | H1 | 121.9° | 120.0° |
| C8 | C7 | C6 | C5 | 49.9° | 59.7° |
| C8 | C7 | C6 | H2 | 70.2° | 60.3° |
| C8 | C7 | C6 | H3 | 170.0° | 179.6° |
| C7 | C8 | H9 | H10 | 118.3° | 119.8° |
| C7 | C8 | C9 | H11 | 66.4° | 179.7° |
| C7 | C8 | C9 | H12 | 174.1° | 60.2° |
| C8 | C7 | N10 | H20 | 86.4° | 95.2° |
| C9 | C4 | C23 | C5 | 118.6° | 118.8° |
| C9 | C4 | C23 | N3 | 115.7° | 120.1° |
| C9 | C4 | C23 | O22 | 175.1° | 178.0° |
| C9 | C4 | C5 | N3 | 119.5° | 121.9° |
| C9 | C4 | C5 | C6 | 58.3° | 61.3° |
| C9 | C4 | C5 | C20 | 175.3° | 178.3° |
| C9 | C4 | N3 | C2 | 152.3° | 147.0° |
| C9 | C4 | C5 | H4 | 59.4° | 58.7° |
| C4 | C9 | C8 | H9 | 66.7° | 179.9° |
| C4 | C9 | C8 | H10 | 174.4° | 60.3° |
| C4 | C9 | H11 | H12 | 119.3° | 120.2° |
| C9 | C4 | C23 | H15 | 54.9° | 62.5° |
| C9 | C4 | C23 | H16 | 64.7° | 58.5° |
| C15 | C16 | C17 | H7 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.3° | 0.5° |
| C15 | C16 | C17 | CL1 | 179.3° | 180.0° |
| C16 | C15 | C14 | H6 | 179.9° | 180.0° |
| C13 | C18 | C17 | C16 | 0.1° | 0.6° |
| C13 | C18 | C17 | H8 | 180.0° | 179.5° |
| C13 | C18 | C17 | CL1 | 179.7° | 180.0° |
| C18 | C13 | C14 | H6 | 179.7° | 180.0° |
| N10 | C7 | C6 | H1 | 119.2° | 119.9° |
| N10 | C7 | C6 | C5 | 168.8° | 179.8° |
| N10 | C7 | C6 | H2 | 48.6° | 59.8° |
| N10 | C7 | C6 | H3 | 71.1° | 60.3° |
| N10 | C7 | C8 | H9 | 47.9° | 60.4° |
| N10 | C7 | C8 | H10 | 70.9° | 59.4° |
| C7 | C6 | C5 | C4 | 54.9° | 60.7° |
| C7 | C6 | C5 | H2 | 120.1° | 119.9° |
| C7 | C6 | C5 | H3 | 120.1° | 119.9° |
| C7 | C6 | C5 | C20 | 179.8° | 179.9° |
| C7 | C6 | H2 | H3 | 119.7° | 120.1° |
| C7 | C6 | C5 | H4 | 62.8° | 59.4° |
| C6 | C7 | C8 | H9 | 69.7° | 179.5° |
| C6 | C7 | C8 | H10 | 171.5° | 60.7° |
| C6 | C7 | N10 | H20 | 35.5° | 25.0° |
| C16 | C17 | C18 | CL1 | 179.5° | 179.5° |
| C17 | C16 | C15 | H5 | 179.6° | 180.0° |
| C16 | C17 | C18 | H8 | 179.8° | 180.0° |
| C18 | C17 | C16 | H7 | 179.7° | 179.5° |
| C4 | C23 | O22 | H15 | 120.2° | 119.5° |
| C4 | C23 | O22 | H16 | 120.2° | 119.5° |
| C23 | C4 | C5 | N3 | 122.7° | 119.0° |
| C23 | C4 | C5 | C6 | 176.2° | 179.5° |
| C23 | C4 | C5 | C20 | 57.4° | 59.2° |
| C23 | C4 | N3 | C2 | 91.3° | 93.2° |
| C4 | C23 | O22 | C21 | 59.0° | 63.3° |
| C23 | C4 | C5 | H4 | 58.4° | 60.4° |
| C23 | C4 | C9 | H11 | 54.7° | 61.3° |
| C23 | C4 | C9 | H12 | 64.9° | 59.0° |
| C4 | C23 | H15 | H16 | 119.4° | 121.0° |
| O22 | C23 | C4 | C5 | 56.5° | 63.2° |
| O22 | C23 | C4 | N3 | 69.2° | 57.9° |
| C23 | O22 | C21 | C20 | 61.8° | 57.4° |
| C23 | O22 | C21 | H13 | 58.5° | 178.0° |
| C23 | O22 | C21 | H14 | 177.9° | 63.0° |
| O22 | C23 | H15 | H16 | 119.4° | 120.9° |
| C4 | C5 | C6 | C20 | 125.0° | 119.4° |
| C4 | C5 | C6 | H4 | 117.7° | 120.1° |
| C4 | C5 | C20 | H4 | 115.8° | 119.7° |
| C5 | C4 | N3 | C2 | 31.4° | 25.7° |
| C4 | C5 | C20 | C21 | 58.1° | 53.2° |
| C4 | C5 | C20 | S1 | 64.2° | 69.9° |
| C4 | C5 | C6 | H2 | 65.3° | 59.3° |
| C4 | C5 | C6 | H3 | 175.0° | 179.4° |
| C5 | C4 | C9 | H11 | 63.9° | 179.5° |
| C5 | C4 | C9 | H12 | 176.5° | 59.3° |
| C5 | C4 | C23 | H15 | 63.7° | 56.3° |
| C5 | C4 | C23 | H16 | 176.7° | 177.4° |
| C4 | C5 | C20 | H17 | 178.2° | 172.8° |
| N3 | C4 | C5 | C6 | 61.2° | 60.5° |
| N3 | C4 | C5 | C20 | 65.2° | 59.8° |
| C4 | N3 | C2 | S1 | 1.6° | 3.3° |
| C4 | N3 | C2 | N24 | 179.1° | 176.7° |
| N3 | C4 | C5 | H4 | 178.9° | 179.5° |
| N3 | C4 | C9 | H11 | 171.9° | 57.8° |
| N3 | C4 | C9 | H12 | 52.4° | 178.0° |
| N3 | C4 | C23 | H15 | 170.6° | 177.4° |
| N3 | C4 | C23 | H16 | 51.0° | 61.6° |
| C6 | C5 | C20 | H4 | 117.3° | 120.5° |
| C6 | C5 | C20 | C21 | 175.0° | 172.9° |
| C6 | C5 | C20 | S1 | 62.8° | 49.9° |
| C5 | C6 | C7 | H1 | 72.0° | 60.4° |
| C5 | C6 | H2 | H3 | 119.6° | 120.1° |
| C6 | C5 | C20 | H17 | 54.9° | 67.5° |
| C5 | C20 | C21 | O22 | 60.5° | 51.0° |
| C5 | C20 | C21 | S1 | 120.6° | 121.7° |
| C5 | C20 | C21 | H17 | 120.2° | 119.6° |
| C5 | C20 | S1 | H17 | 120.0° | 117.8° |
| C5 | C20 | S1 | C2 | 33.3° | 43.0° |
| C20 | C5 | C6 | H2 | 59.7° | 60.2° |
| C20 | C5 | C6 | H3 | 60.0° | 60.0° |
| C5 | C20 | C21 | H13 | 59.8° | 171.6° |
| C5 | C20 | C21 | H14 | 179.2° | 69.4° |
| CL1 | C17 | C16 | H7 | 0.7° | 0.0° |
| CL1 | C17 | C18 | H8 | 0.3° | 0.5° |
| N3 | C2 | S1 | C20 | 2.7° | 11.5° |
| N3 | C2 | S1 | N24 | 179.4° | 180.0° |
| N3 | C2 | N24 | H18 | 0.0° | 180.0° |
| N3 | C2 | N24 | H19 | 180.0° | 0.1° |
| O22 | C21 | C20 | H13 | 120.3° | 120.5° |
| O22 | C21 | C20 | H14 | 120.3° | 120.5° |
| O22 | C21 | C20 | S1 | 60.1° | 70.6° |
| O22 | C21 | H13 | H14 | 119.1° | 119.0° |
| C21 | O22 | C23 | H15 | 61.2° | 56.3° |
| C21 | O22 | C23 | H16 | 179.2° | 177.2° |
| O22 | C21 | C20 | H17 | 179.3° | 170.6° |
| C21 | C20 | S1 | H17 | 121.2° | 119.2° |
| C21 | C20 | S1 | C2 | 85.5° | 80.0° |
| C21 | C20 | C5 | H4 | 57.7° | 66.6° |
| C20 | C21 | H13 | H14 | 119.0° | 119.0° |
| C20 | S1 | C2 | N24 | 177.8° | 168.6° |
| S1 | C20 | C5 | H4 | 179.9° | 170.4° |
| S1 | C20 | C21 | H13 | 179.6° | 49.9° |
| S1 | C20 | C21 | H14 | 60.2° | 168.9° |
| C2 | S1 | C20 | H17 | 153.3° | 160.8° |
| S1 | C2 | N24 | H18 | 179.5° | 0.0° |
| S1 | C2 | N24 | H19 | 0.5° | 180.0° |
| C2 | N24 | H18 | H19 | 180.0° | 180.0° |
| H1 | C7 | C6 | H2 | 167.8° | 179.7° |
| H1 | C7 | C6 | H3 | 48.1° | 59.5° |
| H1 | C7 | C8 | H9 | 168.4° | 59.4° |
| H1 | C7 | C8 | H10 | 49.5° | 179.2° |
| H1 | C7 | N10 | H20 | 153.9° | 144.9° |
| H2 | C6 | C5 | H4 | 177.0° | 179.3° |
| H3 | C6 | C5 | H4 | 57.3° | 60.5° |
| H4 | C5 | C20 | H17 | 62.4° | 53.1° |
| H5 | C15 | C14 | H6 | 0.1° | 0.4° |
| H5 | C15 | C16 | H7 | 0.4° | 0.0° |
| H9 | C8 | C9 | H11 | 173.0° | 60.2° |
| H9 | C8 | C9 | H12 | 53.5° | 59.9° |
| H10 | C8 | C9 | H11 | 54.2° | 59.6° |
| H10 | C8 | C9 | H12 | 65.4° | 179.8° |
| H13 | C21 | C20 | H17 | 60.4° | 68.8° |
| H14 | C21 | C20 | H17 | 59.0° | 50.2° |
