4RY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O16 | C15 | doub | 1.22Å | 1.23Å | |
| C15 | C17 | sing | 1.48Å | 1.48Å | |
| C15 | N14 | sing | 1.35Å | 1.37Å | |
| C18 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C17 | sing | 1.40Å | 1.37Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.51Å | 1.52Å | |
| C11 | C10 | sing | 1.53Å | 1.52Å | |
| C17 | C23 | doub | 1.40Å | 1.38Å | Aromatic |
| O2 | C3 | sing | 1.44Å | 1.44Å | |
| O2 | C1 | sing | 1.45Å | 1.45Å | |
| C13 | C12 | sing | 1.53Å | 1.50Å | |
| C13 | N14 | sing | 1.46Å | 1.45Å | |
| C13 | C24 | sing | 1.53Å | 1.53Å | |
| C3 | C4 | sing | 1.54Å | 1.51Å | |
| C1 | C10 | sing | 1.56Å | 1.52Å | |
| C20 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C24 | C4 | sing | 1.51Å | 1.53Å | |
| C23 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C4 | sing | 1.53Å | 1.51Å | |
| C10 | N9 | sing | 1.43Å | 1.46Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C21 | CL1 | sing | 1.74Å | 1.73Å | |
| N9 | C7 | doub | 1.28Å | 1.30Å | |
| C5 | S6 | sing | 1.81Å | 1.80Å | |
| C7 | S6 | sing | 1.76Å | 1.76Å | |
| C7 | N8 | sing | 1.38Å | 1.38Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C19 | H7 | sing | 1.08Å | 1.08Å | |
| C18 | H8 | sing | 1.08Å | 1.08Å | |
| C20 | H9 | sing | 1.08Å | 1.08Å | |
| C23 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C24 | H15 | sing | 1.09Å | 1.10Å | |
| C24 | H16 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| N8 | H18 | sing | 0.97Å | 1.00Å | |
| N8 | H19 | sing | 0.97Å | 1.00Å | |
| N14 | H20 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O16 | C15 | C17 | 120.1° | 120.0° |
| O16 | C15 | N14 | 126.4° | 119.9° |
| C17 | C15 | N14 | 113.5° | 120.0° |
| C15 | C17 | C18 | 119.9° | 120.1° |
| C15 | C17 | C23 | 120.6° | 120.1° |
| C15 | N14 | C13 | 122.8° | 120.0° |
| C15 | N14 | H20 | 118.6° | 120.0° |
| C19 | C18 | C17 | 121.8° | 119.9° |
| C18 | C19 | C20 | 119.2° | 120.2° |
| C18 | C19 | H7 | 120.4° | 119.9° |
| C19 | C18 | H8 | 119.1° | 120.1° |
| C18 | C17 | C23 | 119.5° | 119.7° |
| C17 | C18 | H8 | 119.1° | 120.0° |
| C19 | C20 | C21 | 119.1° | 120.3° |
| C20 | C19 | H7 | 120.4° | 120.0° |
| C19 | C20 | H9 | 120.5° | 119.8° |
| C12 | C11 | C10 | 111.5° | 111.1° |
| C11 | C12 | C13 | 111.1° | 108.1° |
| C11 | C12 | H11 | 109.1° | 109.6° |
| C11 | C12 | H12 | 109.0° | 109.7° |
| C12 | C11 | H13 | 109.0° | 109.2° |
| C12 | C11 | H14 | 109.0° | 109.2° |
| C11 | C10 | C1 | 109.3° | 106.4° |
| C11 | C10 | C4 | 112.1° | 111.1° |
| C11 | C10 | N9 | 102.6° | 112.0° |
| C10 | C11 | H13 | 109.0° | 109.1° |
| C10 | C11 | H14 | 109.0° | 109.1° |
| C17 | C23 | C21 | 118.6° | 119.8° |
| C17 | C23 | H10 | 120.7° | 120.0° |
| C3 | O2 | C1 | 110.0° | 109.6° |
| O2 | C3 | C4 | 106.4° | 106.4° |
| O2 | C3 | H5 | 110.3° | 110.1° |
| O2 | C3 | H6 | 110.2° | 110.1° |
| O2 | C1 | C10 | 103.4° | 104.0° |
| O2 | C1 | H1 | 111.0° | 110.5° |
| O2 | C1 | H2 | 111.0° | 110.5° |
| C12 | C13 | N14 | 107.2° | 109.7° |
| C12 | C13 | C24 | 113.5° | 108.2° |
| C13 | C12 | H11 | 109.1° | 110.4° |
| C13 | C12 | H12 | 109.1° | 109.4° |
| C12 | C13 | H17 | 108.8° | 109.7° |
| N14 | C13 | C24 | 109.5° | 109.7° |
| N14 | C13 | H17 | 109.4° | 109.7° |
| C13 | N14 | H20 | 118.6° | 120.0° |
| C13 | C24 | C4 | 117.2° | 111.5° |
| C13 | C24 | H15 | 107.5° | 109.1° |
| C13 | C24 | H16 | 107.5° | 109.1° |
| C24 | C13 | H17 | 108.4° | 109.8° |
| C3 | C4 | C24 | 112.2° | 112.3° |
| C3 | C4 | C10 | 101.2° | 102.3° |
| C3 | C4 | C5 | 105.4° | 107.7° |
| C4 | C3 | H5 | 110.2° | 110.0° |
| C4 | C3 | H6 | 110.2° | 110.0° |
| C1 | C10 | C4 | 103.0° | 100.0° |
| C1 | C10 | N9 | 114.3° | 110.8° |
| C10 | C1 | H1 | 111.0° | 110.1° |
| C10 | C1 | H2 | 111.0° | 110.9° |
| C20 | C21 | C23 | 121.9° | 120.1° |
| C20 | C21 | CL1 | 117.7° | 120.0° |
| C21 | C20 | H9 | 120.5° | 119.9° |
| C24 | C4 | C10 | 114.7° | 113.3° |
| C24 | C4 | C5 | 112.4° | 110.4° |
| C4 | C24 | H15 | 107.5° | 109.0° |
| C4 | C24 | H16 | 107.5° | 109.0° |
| C23 | C21 | CL1 | 120.4° | 119.9° |
| C21 | C23 | H10 | 120.7° | 120.1° |
| C4 | C10 | N9 | 115.7° | 115.6° |
| C10 | C4 | C5 | 110.1° | 110.5° |
| C10 | N9 | C7 | 124.1° | 129.9° |
| C4 | C5 | S6 | 111.9° | 108.9° |
| C4 | C5 | H3 | 108.9° | 109.6° |
| C4 | C5 | H4 | 108.9° | 109.7° |
| N9 | C7 | S6 | 127.1° | 122.6° |
| N9 | C7 | N8 | 120.3° | 118.7° |
| C5 | S6 | C7 | 99.9° | 99.3° |
| S6 | C5 | H3 | 108.9° | 109.6° |
| S6 | C5 | H4 | 108.9° | 109.6° |
| S6 | C7 | N8 | 112.5° | 118.7° |
| C7 | N8 | H18 | 120.0° | 120.0° |
| C7 | N8 | H19 | 120.0° | 120.0° |
| H1 | C1 | H2 | 109.4° | 110.6° |
| H3 | C5 | H4 | 109.4° | 109.6° |
| H5 | C3 | H6 | 109.5° | 110.1° |
| H11 | C12 | H12 | 109.5° | 109.6° |
| H13 | C11 | H14 | 109.5° | 109.2° |
| H15 | C24 | H16 | 109.5° | 109.0° |
| H18 | N8 | H19 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O16 | C15 | C17 | N14 | 178.5° | 180.0° |
| O16 | C15 | C17 | C18 | 27.9° | 0.0° |
| O16 | C15 | C17 | C23 | 151.7° | 180.0° |
| O16 | C15 | N14 | C13 | 4.7° | 0.0° |
| O16 | C15 | N14 | H20 | 175.2° | 180.0° |
| C15 | C17 | C18 | C19 | 179.9° | 180.0° |
| C15 | C17 | C18 | C23 | 179.6° | 180.0° |
| C17 | C15 | N14 | C13 | 176.9° | 180.0° |
| C15 | C17 | C23 | C21 | 179.9° | 179.7° |
| C15 | C17 | C18 | H8 | 0.1° | 0.0° |
| C15 | C17 | C23 | H10 | 0.1° | 0.3° |
| C17 | C15 | N14 | H20 | 3.2° | 0.0° |
| N14 | C15 | C17 | C18 | 153.6° | 180.0° |
| N14 | C15 | C17 | C23 | 26.8° | 0.0° |
| C15 | N14 | C13 | C12 | 115.0° | 85.0° |
| C15 | N14 | C13 | H20 | 180.0° | 180.0° |
| C15 | N14 | C13 | C24 | 121.4° | 156.3° |
| C15 | N14 | C13 | H17 | 2.8° | 35.6° |
| C19 | C18 | C17 | H8 | 180.0° | 180.0° |
| C18 | C19 | C20 | H7 | 180.0° | 179.7° |
| C19 | C18 | C17 | C23 | 0.5° | 0.0° |
| C18 | C19 | C20 | C21 | 0.1° | 0.2° |
| C18 | C19 | C20 | H9 | 179.9° | 179.7° |
| C17 | C18 | C19 | C20 | 0.2° | 0.0° |
| C18 | C17 | C23 | C21 | 0.6° | 0.3° |
| C17 | C18 | C19 | H7 | 179.8° | 179.7° |
| C18 | C17 | C23 | H10 | 179.5° | 179.7° |
| C19 | C20 | C21 | H9 | 180.0° | 179.9° |
| C19 | C20 | C21 | C23 | 0.0° | 0.5° |
| C19 | C20 | C21 | CL1 | 179.7° | 180.0° |
| C20 | C19 | C18 | H8 | 179.8° | 180.0° |
| C12 | C11 | C10 | H13 | 120.3° | 120.4° |
| C12 | C11 | C10 | H14 | 120.3° | 120.4° |
| C11 | C12 | C13 | H11 | 120.3° | 119.9° |
| C11 | C12 | C13 | H12 | 120.2° | 119.4° |
| C11 | C12 | C13 | N14 | 171.4° | 176.1° |
| C11 | C12 | C13 | C24 | 50.4° | 64.3° |
| C12 | C11 | C10 | C1 | 170.4° | 162.0° |
| C12 | C11 | C10 | C4 | 56.9° | 54.1° |
| C12 | C11 | C10 | N9 | 68.0° | 76.8° |
| C11 | C12 | H11 | H12 | 119.2° | 120.5° |
| C12 | C11 | H13 | H14 | 119.1° | 119.3° |
| C11 | C12 | C13 | H17 | 70.4° | 55.4° |
| C11 | C10 | C1 | O2 | 83.8° | 76.1° |
| C10 | C11 | C12 | C13 | 60.7° | 62.6° |
| C11 | C10 | C4 | C3 | 77.9° | 72.9° |
| C11 | C10 | C1 | C4 | 119.3° | 115.6° |
| C11 | C10 | C1 | N9 | 114.3° | 122.0° |
| C11 | C10 | C4 | C24 | 43.1° | 48.3° |
| C11 | C10 | C4 | N9 | 117.2° | 129.0° |
| C11 | C10 | C4 | C5 | 170.9° | 172.8° |
| C11 | C10 | N9 | C7 | 139.2° | 137.2° |
| C11 | C10 | C1 | H1 | 157.2° | 165.5° |
| C11 | C10 | C1 | H2 | 35.3° | 42.7° |
| C10 | C11 | C12 | H11 | 59.5° | 57.8° |
| C10 | C11 | C12 | H12 | 179.0° | 178.2° |
| C10 | C11 | H13 | H14 | 119.1° | 119.1° |
| C17 | C23 | C21 | C20 | 0.3° | 0.5° |
| C17 | C23 | C21 | H10 | 180.0° | 179.4° |
| C17 | C23 | C21 | CL1 | 180.0° | 180.0° |
| C23 | C17 | C18 | H8 | 179.5° | 180.0° |
| O2 | C3 | C4 | H5 | 119.5° | 119.3° |
| O2 | C3 | C4 | H6 | 119.5° | 119.3° |
| C3 | O2 | C1 | C10 | 17.4° | 24.5° |
| O2 | C3 | C4 | C24 | 152.1° | 148.1° |
| O2 | C3 | C4 | C10 | 29.4° | 26.3° |
| O2 | C3 | C4 | C5 | 85.3° | 90.2° |
| C3 | O2 | C1 | H1 | 101.6° | 93.7° |
| C3 | O2 | C1 | H2 | 136.4° | 143.6° |
| O2 | C3 | H5 | H6 | 121.4° | 121.5° |
| C1 | O2 | C3 | C4 | 7.7° | 1.0° |
| O2 | C1 | C10 | H1 | 119.0° | 118.4° |
| O2 | C1 | C10 | H2 | 119.0° | 118.8° |
| O2 | C1 | C10 | C4 | 35.5° | 39.5° |
| O2 | C1 | C10 | N9 | 161.9° | 161.9° |
| O2 | C1 | H1 | H2 | 122.8° | 122.7° |
| C1 | O2 | C3 | H5 | 111.8° | 118.3° |
| C1 | O2 | C3 | H6 | 127.2° | 120.2° |
| C12 | C13 | N14 | C24 | 123.5° | 118.8° |
| C12 | C13 | N14 | H17 | 117.8° | 120.6° |
| C12 | C13 | C24 | H17 | 121.0° | 119.6° |
| C12 | C13 | C24 | C4 | 38.1° | 59.1° |
| C13 | C12 | H11 | H12 | 119.3° | 120.6° |
| C13 | C12 | C11 | H13 | 59.6° | 57.7° |
| C13 | C12 | C11 | H14 | 178.9° | 177.0° |
| C12 | C13 | C24 | H15 | 83.0° | 179.6° |
| C12 | C13 | C24 | H16 | 159.2° | 61.4° |
| C12 | C13 | N14 | H20 | 64.9° | 95.0° |
| N14 | C13 | C24 | H17 | 119.3° | 120.7° |
| N14 | C13 | C24 | C4 | 157.8° | 178.7° |
| N14 | C13 | C12 | H11 | 51.2° | 64.0° |
| N14 | C13 | C12 | H12 | 68.3° | 56.7° |
| N14 | C13 | C24 | H15 | 36.7° | 60.8° |
| N14 | C13 | C24 | H16 | 81.1° | 58.3° |
| C13 | C24 | C4 | C3 | 80.2° | 63.6° |
| C13 | C24 | C4 | H15 | 121.1° | 120.6° |
| C13 | C24 | C4 | H16 | 121.1° | 120.5° |
| C13 | C24 | C4 | C10 | 34.5° | 51.7° |
| C13 | C24 | C4 | C5 | 161.2° | 176.2° |
| C24 | C13 | C12 | H11 | 69.9° | 55.6° |
| C24 | C13 | C12 | H12 | 170.6° | 176.4° |
| C13 | C24 | H15 | H16 | 116.5° | 119.0° |
| C24 | C13 | N14 | H20 | 58.6° | 23.8° |
| C3 | C4 | C10 | C1 | 39.4° | 39.1° |
| C3 | C4 | C24 | C10 | 114.7° | 115.3° |
| C3 | C4 | C24 | C5 | 118.6° | 120.2° |
| C3 | C4 | C10 | C5 | 111.2° | 114.4° |
| C3 | C4 | C10 | N9 | 164.9° | 158.1° |
| C3 | C4 | C5 | S6 | 173.5° | 177.3° |
| C3 | C4 | C5 | H3 | 66.1° | 62.9° |
| C3 | C4 | C5 | H4 | 53.1° | 57.4° |
| C4 | C3 | H5 | H6 | 121.4° | 121.4° |
| C3 | C4 | C24 | H15 | 158.7° | 56.9° |
| C3 | C4 | C24 | H16 | 40.9° | 175.9° |
| C1 | C10 | C4 | C24 | 160.4° | 160.3° |
| C1 | C10 | C4 | N9 | 125.5° | 119.0° |
| C1 | C10 | C4 | C5 | 71.7° | 75.2° |
| C1 | C10 | N9 | C7 | 102.6° | 104.2° |
| C10 | C1 | H1 | H2 | 122.8° | 122.9° |
| C1 | C10 | C11 | H13 | 50.0° | 41.6° |
| C1 | C10 | C11 | H14 | 69.3° | 77.6° |
| C20 | C21 | C23 | CL1 | 179.7° | 179.5° |
| C21 | C20 | C19 | H7 | 179.9° | 180.0° |
| C20 | C21 | C23 | H10 | 179.7° | 179.9° |
| C24 | C4 | C10 | C5 | 127.9° | 124.5° |
| C24 | C4 | C10 | N9 | 74.1° | 80.8° |
| C24 | C4 | C5 | S6 | 63.9° | 59.8° |
| C24 | C4 | C5 | H3 | 56.4° | 60.0° |
| C24 | C4 | C5 | H4 | 175.7° | 179.7° |
| C24 | C4 | C3 | H5 | 32.5° | 28.8° |
| C24 | C4 | C3 | H6 | 88.4° | 92.7° |
| C4 | C24 | H15 | H16 | 116.5° | 119.0° |
| C4 | C24 | C13 | H17 | 82.9° | 60.6° |
| C23 | C21 | C20 | H9 | 179.9° | 179.4° |
| C4 | C10 | N9 | C7 | 16.8° | 8.6° |
| C10 | C4 | C5 | S6 | 65.2° | 66.3° |
| C4 | C10 | C1 | H1 | 83.5° | 78.9° |
| C4 | C10 | C1 | H2 | 154.6° | 158.4° |
| C10 | C4 | C5 | H3 | 174.5° | 173.9° |
| C10 | C4 | C5 | H4 | 55.2° | 53.6° |
| C10 | C4 | C3 | H5 | 90.1° | 93.0° |
| C10 | C4 | C3 | H6 | 148.9° | 145.5° |
| C4 | C10 | C11 | H13 | 63.5° | 66.3° |
| C4 | C10 | C11 | H14 | 177.2° | 174.5° |
| C10 | C4 | C24 | H15 | 86.6° | 172.2° |
| C10 | C4 | C24 | H16 | 155.6° | 68.8° |
| N9 | C10 | C4 | C5 | 53.7° | 43.7° |
| C10 | N9 | C7 | S6 | 7.2° | 0.3° |
| C10 | N9 | C7 | N8 | 177.3° | 179.4° |
| N9 | C10 | C1 | H1 | 42.9° | 43.5° |
| N9 | C10 | C1 | H2 | 79.0° | 79.3° |
| N9 | C10 | C11 | H13 | 171.7° | 162.8° |
| N9 | C10 | C11 | H14 | 52.4° | 43.6° |
| C4 | C5 | S6 | H3 | 120.4° | 119.8° |
| C4 | C5 | S6 | H4 | 120.4° | 119.9° |
| C4 | C5 | S6 | C7 | 38.9° | 51.4° |
| C4 | C5 | H3 | H4 | 118.9° | 120.3° |
| C5 | C4 | C3 | H5 | 155.2° | 150.6° |
| C5 | C4 | C3 | H6 | 34.2° | 29.1° |
| C5 | C4 | C24 | H15 | 40.1° | 63.2° |
| C5 | C4 | C24 | H16 | 77.7° | 55.7° |
| CL1 | C21 | C20 | H9 | 0.3° | 0.1° |
| CL1 | C21 | C23 | H10 | 0.0° | 0.6° |
| N9 | C7 | S6 | C5 | 4.2° | 20.4° |
| N9 | C7 | S6 | N8 | 175.9° | 179.7° |
| N9 | C7 | N8 | H18 | 0.0° | 179.7° |
| N9 | C7 | N8 | H19 | 180.0° | 0.2° |
| C5 | S6 | C7 | N8 | 171.6° | 159.9° |
| S6 | C5 | H3 | H4 | 118.9° | 120.3° |
| C7 | S6 | C5 | H3 | 159.3° | 171.2° |
| C7 | S6 | C5 | H4 | 81.5° | 68.5° |
| S6 | C7 | N8 | H18 | 176.2° | 0.1° |
| S6 | C7 | N8 | H19 | 3.8° | 180.0° |
| C7 | N8 | H18 | H19 | 180.0° | 179.9° |
| H7 | C19 | C18 | H8 | 0.2° | 0.3° |
| H7 | C19 | C20 | H9 | 0.1° | 0.0° |
| H11 | C12 | C11 | H13 | 179.8° | 178.1° |
| H11 | C12 | C11 | H14 | 60.8° | 62.6° |
| H11 | C12 | C13 | H17 | 169.4° | 175.4° |
| H12 | C12 | C11 | H13 | 60.7° | 61.5° |
| H12 | C12 | C11 | H14 | 58.7° | 57.8° |
| H12 | C12 | C13 | H17 | 49.9° | 63.9° |
| H15 | C24 | C13 | H17 | 156.0° | 59.9° |
| H16 | C24 | C13 | H17 | 38.2° | 178.9° |
| H17 | C13 | N14 | H20 | 177.2° | 144.5° |
