R53
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C10 | sing | 1.43Å | 1.42Å | |
| O2 | C9 | sing | 1.43Å | 1.43Å | |
| C10 | C11 | sing | 1.53Å | 1.51Å | |
| C9 | C8 | sing | 1.53Å | 1.52Å | |
| C11 | N4 | sing | 1.47Å | 1.47Å | |
| C8 | N4 | sing | 1.47Å | 1.46Å | |
| N4 | C7 | sing | 1.40Å | 1.40Å | |
| C7 | C12 | doub | 1.37Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.42Å | 1.42Å | Aromatic |
| C12 | C13 | sing | 1.40Å | 1.39Å | Aromatic |
| O4 | C14 | doub | 1.22Å | 1.25Å | |
| N3 | C6 | sing | 1.35Å | 1.39Å | Aromatic |
| N3 | C5 | doub | 1.29Å | 1.29Å | Aromatic |
| C6 | C16 | doub | 1.40Å | 1.38Å | Aromatic |
| CL1 | C17 | sing | 1.74Å | 1.71Å | |
| C13 | C14 | sing | 1.47Å | 1.50Å | |
| C13 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | O3 | sing | 1.35Å | 1.25Å | |
| C5 | N2 | sing | 1.38Å | 1.38Å | |
| C5 | S1 | sing | 1.76Å | 1.76Å | Aromatic |
| C16 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | S1 | sing | 1.76Å | 1.74Å | Aromatic |
| N2 | C4 | sing | 1.35Å | 1.36Å | |
| CL2 | C18 | sing | 1.74Å | 1.72Å | |
| C17 | C18 | sing | 1.40Å | 1.37Å | Aromatic |
| C17 | C3 | doub | 1.38Å | 1.37Å | Aromatic |
| C18 | C2 | doub | 1.36Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.46Å | 1.47Å | |
| C4 | O1 | doub | 1.22Å | 1.23Å | |
| C3 | N1 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | N1 | sing | 1.36Å | 1.36Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.50Å | |
| C11 | H1 | sing | 1.09Å | 1.10Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| N1 | H10 | sing | 0.97Å | 1.00Å | |
| N2 | H11 | sing | 0.97Å | 1.00Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H14 | sing | 1.09Å | 1.10Å | |
| O3 | H15 | sing | 0.97Å | 0.95Å | |
| C15 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | O2 | C9 | 110.6° | 113.7° |
| O2 | C10 | C11 | 110.3° | 109.3° |
| O2 | C10 | H7 | 109.3° | 109.5° |
| O2 | C10 | H8 | 109.3° | 109.5° |
| O2 | C9 | C8 | 111.3° | 109.3° |
| O2 | C9 | H5 | 109.0° | 109.5° |
| O2 | C9 | H6 | 109.0° | 109.6° |
| C10 | C11 | N4 | 108.5° | 109.3° |
| C10 | C11 | H1 | 109.7° | 109.5° |
| C10 | C11 | H2 | 109.7° | 109.6° |
| C11 | C10 | H7 | 109.3° | 109.4° |
| C11 | C10 | H8 | 109.3° | 109.5° |
| C9 | C8 | N4 | 110.1° | 109.2° |
| C9 | C8 | H3 | 109.3° | 109.5° |
| C9 | C8 | H4 | 109.3° | 109.6° |
| C8 | C9 | H5 | 109.0° | 109.5° |
| C8 | C9 | H6 | 109.0° | 109.5° |
| C11 | N4 | C8 | 110.0° | 110.8° |
| C11 | N4 | C7 | 114.6° | 111.0° |
| N4 | C11 | H1 | 109.7° | 109.5° |
| N4 | C11 | H2 | 109.7° | 109.5° |
| C8 | N4 | C7 | 115.3° | 111.0° |
| N4 | C8 | H3 | 109.3° | 109.5° |
| N4 | C8 | H4 | 109.3° | 109.5° |
| N4 | C7 | C12 | 121.9° | 119.7° |
| N4 | C7 | C6 | 119.2° | 119.8° |
| C12 | C7 | C6 | 118.8° | 120.5° |
| C7 | C12 | C13 | 120.7° | 120.4° |
| C7 | C12 | H9 | 119.7° | 119.9° |
| C7 | C6 | N3 | 124.9° | 128.5° |
| C7 | C6 | C16 | 119.6° | 118.6° |
| C12 | C13 | C14 | 120.4° | 120.2° |
| C12 | C13 | C15 | 120.0° | 119.7° |
| C13 | C12 | H9 | 119.6° | 119.8° |
| O4 | C14 | C13 | 117.7° | 120.0° |
| O4 | C14 | O3 | 123.3° | 120.0° |
| C6 | N3 | C5 | 109.8° | 118.0° |
| N3 | C6 | C16 | 115.2° | 112.9° |
| N3 | C5 | N2 | 120.0° | 124.8° |
| N3 | C5 | S1 | 116.8° | 110.3° |
| C6 | C16 | C15 | 121.0° | 120.6° |
| C6 | C16 | S1 | 110.6° | 108.4° |
| CL1 | C17 | C18 | 124.4° | 126.5° |
| CL1 | C17 | C3 | 127.3° | 126.4° |
| C14 | C13 | C15 | 119.5° | 120.1° |
| C13 | C14 | O3 | 118.9° | 120.0° |
| C13 | C15 | C16 | 119.4° | 120.2° |
| C13 | C15 | H16 | 120.3° | 119.9° |
| C14 | O3 | H15 | 109.5° | 117.0° |
| N2 | C5 | S1 | 123.1° | 124.8° |
| C5 | N2 | C4 | 123.3° | 120.0° |
| C5 | N2 | H11 | 118.3° | 120.0° |
| C5 | S1 | C16 | 87.4° | 90.4° |
| C15 | C16 | S1 | 128.2° | 131.0° |
| C16 | C15 | H16 | 120.3° | 119.9° |
| N2 | C4 | C3 | 117.6° | 120.0° |
| N2 | C4 | O1 | 121.1° | 120.0° |
| C4 | N2 | H11 | 118.3° | 120.0° |
| CL2 | C18 | C17 | 124.6° | 126.0° |
| CL2 | C18 | C2 | 126.8° | 126.0° |
| C18 | C17 | C3 | 108.3° | 107.1° |
| C17 | C18 | C2 | 108.5° | 107.9° |
| C17 | C3 | C4 | 133.8° | 126.3° |
| C17 | C3 | N1 | 106.6° | 107.5° |
| C18 | C2 | N1 | 107.0° | 108.8° |
| C18 | C2 | C1 | 130.7° | 125.6° |
| C3 | C4 | O1 | 121.2° | 120.0° |
| C4 | C3 | N1 | 119.6° | 126.2° |
| C3 | N1 | C2 | 109.4° | 108.7° |
| C3 | N1 | H10 | 125.2° | 125.7° |
| N1 | C2 | C1 | 122.2° | 125.6° |
| C2 | N1 | H10 | 125.3° | 125.6° |
| C2 | C1 | H12 | 109.5° | 109.5° |
| C2 | C1 | H13 | 109.4° | 109.5° |
| C2 | C1 | H14 | 109.5° | 109.5° |
| H1 | C11 | H2 | 109.5° | 109.5° |
| H3 | C8 | H4 | 109.5° | 109.5° |
| H5 | C9 | H6 | 109.5° | 109.5° |
| H7 | C10 | H8 | 109.4° | 109.5° |
| H12 | C1 | H13 | 109.5° | 109.5° |
| H12 | C1 | H14 | 109.5° | 109.4° |
| H13 | C1 | H14 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C10 | C11 | H7 | 120.2° | 119.9° |
| O2 | C10 | C11 | H8 | 120.1° | 120.0° |
| C10 | O2 | C9 | C8 | 57.4° | 58.7° |
| O2 | C10 | C11 | N4 | 61.0° | 56.8° |
| O2 | C10 | C11 | H1 | 58.9° | 63.1° |
| O2 | C10 | C11 | H2 | 179.2° | 176.9° |
| C10 | O2 | C9 | H5 | 62.9° | 178.6° |
| C10 | O2 | C9 | H6 | 177.6° | 61.3° |
| O2 | C10 | H7 | H8 | 119.6° | 120.2° |
| C9 | O2 | C10 | C11 | 60.3° | 58.6° |
| O2 | C9 | C8 | H5 | 120.3° | 119.9° |
| O2 | C9 | C8 | H6 | 120.3° | 120.0° |
| O2 | C9 | C8 | N4 | 55.4° | 56.9° |
| O2 | C9 | C8 | H3 | 175.5° | 176.8° |
| O2 | C9 | C8 | H4 | 64.7° | 63.1° |
| O2 | C9 | H5 | H6 | 119.2° | 120.1° |
| C9 | O2 | C10 | H7 | 179.5° | 61.2° |
| C9 | O2 | C10 | H8 | 59.8° | 178.6° |
| C10 | C11 | N4 | H1 | 119.9° | 119.9° |
| C10 | C11 | N4 | H2 | 119.9° | 120.0° |
| C10 | C11 | N4 | C8 | 59.0° | 58.6° |
| C10 | C11 | N4 | C7 | 169.1° | 177.6° |
| C10 | C11 | H1 | H2 | 120.4° | 120.1° |
| C11 | C10 | H7 | H8 | 119.6° | 120.1° |
| C9 | C8 | N4 | C11 | 56.5° | 58.6° |
| C9 | C8 | N4 | H3 | 120.1° | 119.9° |
| C9 | C8 | N4 | H4 | 120.1° | 120.0° |
| C9 | C8 | N4 | C7 | 171.9° | 177.6° |
| C9 | C8 | H3 | H4 | 119.7° | 120.1° |
| C8 | C9 | H5 | H6 | 119.2° | 120.0° |
| C11 | N4 | C8 | C7 | 131.5° | 123.7° |
| C11 | N4 | C7 | C12 | 22.6° | 60.0° |
| C11 | N4 | C7 | C6 | 160.8° | 120.0° |
| N4 | C11 | H1 | H2 | 120.4° | 120.1° |
| C11 | N4 | C8 | H3 | 176.6° | 178.6° |
| C11 | N4 | C8 | H4 | 63.6° | 61.4° |
| N4 | C11 | C10 | H7 | 178.9° | 63.1° |
| N4 | C11 | C10 | H8 | 59.2° | 176.8° |
| C8 | N4 | C7 | C12 | 106.7° | 63.6° |
| C8 | N4 | C7 | C6 | 69.9° | 116.4° |
| C8 | N4 | C11 | H1 | 60.9° | 61.3° |
| C8 | N4 | C11 | H2 | 178.8° | 178.7° |
| N4 | C8 | H3 | H4 | 119.7° | 120.1° |
| N4 | C8 | C9 | H5 | 64.9° | 176.8° |
| N4 | C8 | C9 | H6 | 175.7° | 63.1° |
| N4 | C7 | C12 | C6 | 176.6° | 180.0° |
| N4 | C7 | C12 | C13 | 179.9° | 180.0° |
| N4 | C7 | C6 | N3 | 4.1° | 0.1° |
| N4 | C7 | C6 | C16 | 178.8° | 180.0° |
| C7 | N4 | C11 | H1 | 71.0° | 62.4° |
| C7 | N4 | C11 | H2 | 49.3° | 57.6° |
| C7 | N4 | C8 | H3 | 51.9° | 57.7° |
| C7 | N4 | C8 | H4 | 67.9° | 62.4° |
| N4 | C7 | C12 | H9 | 0.0° | 0.0° |
| C7 | C12 | C13 | H9 | 180.0° | 180.0° |
| C12 | C7 | C6 | N3 | 179.2° | 179.9° |
| C12 | C7 | C6 | C16 | 4.4° | 0.0° |
| C7 | C12 | C13 | C14 | 179.0° | 180.0° |
| C7 | C12 | C13 | C15 | 4.3° | 0.1° |
| C6 | C7 | C12 | C13 | 3.4° | 0.0° |
| C7 | C6 | N3 | C16 | 175.0° | 179.8° |
| C7 | C6 | N3 | C5 | 175.6° | 179.7° |
| C7 | C6 | C16 | C15 | 6.4° | 0.0° |
| C7 | C6 | C16 | S1 | 178.3° | 180.0° |
| C6 | C7 | C12 | H9 | 176.6° | 180.0° |
| C12 | C13 | C14 | O4 | 9.5° | 0.0° |
| C12 | C13 | C14 | C15 | 176.7° | 179.9° |
| C12 | C13 | C14 | O3 | 166.4° | 179.9° |
| C12 | C13 | C15 | C16 | 6.1° | 0.0° |
| C12 | C13 | C15 | H16 | 173.9° | 180.0° |
| O4 | C14 | C13 | O3 | 175.9° | 180.0° |
| O4 | C14 | C13 | C15 | 167.2° | 180.0° |
| O4 | C14 | O3 | H15 | 0.0° | 0.1° |
| C6 | N3 | C5 | N2 | 174.9° | 180.0° |
| C6 | N3 | C5 | S1 | 2.2° | 0.3° |
| N3 | C6 | C16 | C15 | 178.3° | 179.9° |
| N3 | C6 | C16 | S1 | 3.1° | 0.2° |
| C5 | N3 | C6 | C16 | 0.6° | 0.1° |
| N3 | C5 | N2 | S1 | 176.9° | 179.6° |
| N3 | C5 | S1 | C16 | 3.3° | 0.3° |
| N3 | C5 | N2 | C4 | 177.6° | 179.7° |
| N3 | C5 | N2 | H11 | 2.4° | 0.3° |
| C6 | C16 | C15 | C13 | 7.3° | 0.0° |
| C6 | C16 | S1 | C5 | 3.4° | 0.2° |
| C6 | C16 | C15 | S1 | 174.3° | 179.9° |
| C6 | C16 | C15 | H16 | 172.7° | 180.0° |
| CL1 | C17 | C18 | CL2 | 4.1° | 0.0° |
| CL1 | C17 | C18 | C3 | 179.0° | 180.0° |
| CL1 | C17 | C18 | C2 | 179.0° | 180.0° |
| CL1 | C17 | C3 | C4 | 0.9° | 0.1° |
| CL1 | C17 | C3 | N1 | 178.7° | 179.9° |
| C14 | C13 | C15 | C16 | 177.2° | 180.0° |
| C14 | C13 | C12 | H9 | 1.0° | 0.0° |
| C13 | C14 | O3 | H15 | 175.7° | 180.0° |
| C14 | C13 | C15 | H16 | 2.8° | 0.0° |
| C15 | C13 | C14 | O3 | 16.9° | 0.0° |
| C13 | C15 | C16 | H16 | 180.0° | 180.0° |
| C13 | C15 | C16 | S1 | 178.4° | 179.9° |
| C15 | C13 | C12 | H9 | 175.7° | 180.0° |
| N2 | C5 | S1 | C16 | 173.6° | 180.0° |
| C5 | N2 | C4 | H11 | 180.0° | 179.9° |
| C5 | N2 | C4 | C3 | 169.7° | 180.0° |
| C5 | N2 | C4 | O1 | 12.2° | 0.2° |
| C5 | S1 | C16 | C15 | 178.2° | 179.8° |
| S1 | C5 | N2 | C4 | 5.5° | 0.1° |
| S1 | C5 | N2 | H11 | 174.5° | 180.0° |
| S1 | C16 | C15 | H16 | 1.6° | 0.0° |
| N2 | C4 | C3 | C17 | 10.9° | 179.7° |
| N2 | C4 | C3 | O1 | 178.2° | 179.8° |
| N2 | C4 | C3 | N1 | 166.7° | 0.3° |
| CL2 | C18 | C17 | C2 | 174.9° | 180.0° |
| CL2 | C18 | C17 | C3 | 176.9° | 180.0° |
| CL2 | C18 | C2 | N1 | 178.2° | 179.9° |
| CL2 | C18 | C2 | C1 | 4.4° | 0.1° |
| C18 | C17 | C3 | C4 | 178.0° | 179.9° |
| C18 | C17 | C3 | N1 | 0.2° | 0.2° |
| C17 | C18 | C2 | N1 | 3.5° | 0.1° |
| C17 | C18 | C2 | C1 | 179.2° | 179.9° |
| C3 | C17 | C18 | C2 | 2.0° | 0.0° |
| C17 | C3 | C4 | N1 | 177.6° | 179.9° |
| C17 | C3 | C4 | O1 | 170.9° | 0.1° |
| C17 | C3 | N1 | C2 | 2.4° | 0.2° |
| C17 | C3 | N1 | H10 | 177.6° | 180.0° |
| C18 | C2 | N1 | C3 | 3.6° | 0.2° |
| C18 | C2 | N1 | C1 | 177.7° | 180.0° |
| C18 | C2 | N1 | H10 | 176.4° | 180.0° |
| C18 | C2 | C1 | H12 | 88.3° | 90.0° |
| C18 | C2 | C1 | H13 | 151.7° | 30.0° |
| C18 | C2 | C1 | H14 | 31.7° | 150.0° |
| C4 | C3 | N1 | C2 | 179.5° | 179.8° |
| C4 | C3 | N1 | H10 | 0.5° | 0.1° |
| C3 | C4 | N2 | H11 | 10.3° | 0.1° |
| O1 | C4 | C3 | N1 | 11.5° | 180.0° |
| O1 | C4 | N2 | H11 | 167.8° | 179.7° |
| C3 | N1 | C2 | H10 | 180.0° | 179.8° |
| C3 | N1 | C2 | C1 | 178.7° | 179.8° |
| N1 | C2 | C1 | H12 | 88.7° | 90.0° |
| N1 | C2 | C1 | H13 | 31.3° | 150.0° |
| N1 | C2 | C1 | H14 | 151.2° | 29.9° |
| C1 | C2 | N1 | H10 | 1.2° | 0.0° |
| C2 | C1 | H12 | H13 | 120.0° | 120.1° |
| C2 | C1 | H12 | H14 | 120.0° | 120.0° |
| C2 | C1 | H13 | H14 | 120.0° | 120.0° |
| H1 | C11 | C10 | H7 | 61.2° | 177.0° |
| H1 | C11 | C10 | H8 | 179.1° | 56.9° |
| H2 | C11 | C10 | H7 | 59.0° | 56.9° |
| H2 | C11 | C10 | H8 | 60.7° | 63.1° |
| H3 | C8 | C9 | H5 | 55.2° | 63.2° |
| H3 | C8 | C9 | H6 | 64.2° | 56.8° |
| H4 | C8 | C9 | H5 | 175.0° | 56.9° |
| H4 | C8 | C9 | H6 | 55.6° | 176.9° |
| H12 | C1 | H13 | H14 | 120.0° | 119.9° |
