3RY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C7 | doub | 1.21Å | 1.26Å | |
| O8 | C7 | sing | 1.35Å | 1.28Å | |
| C7 | C5 | sing | 1.47Å | 1.49Å | |
| C23 | C24 | doub | 1.36Å | 1.40Å | Aromatic |
| C23 | C22 | sing | 1.39Å | 1.40Å | Aromatic |
| C24 | C25 | sing | 1.40Å | 1.39Å | Aromatic |
| S17 | C13 | sing | 1.77Å | 1.73Å | |
| S17 | C16 | doub | 1.56Å | 1.76Å | |
| C5 | C6 | doub | 1.40Å | 1.41Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.37Å | Aromatic |
| N11 | C13 | sing | 1.36Å | 1.36Å | |
| N11 | C4 | sing | 1.39Å | 1.42Å | |
| C22 | C21 | doub | 1.36Å | 1.39Å | Aromatic |
| C6 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | N14 | doub | 1.31Å | 1.32Å | |
| C4 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C25 | C39 | doub | 1.41Å | 1.38Å | Aromatic |
| C25 | C26 | sing | 1.42Å | 1.41Å | Aromatic |
| C21 | C26 | sing | 1.41Å | 1.38Å | Aromatic |
| C21 | C19 | sing | 1.51Å | 1.44Å | |
| C16 | C19 | sing | 1.51Å | 1.49Å | |
| C16 | C15 | sing | 1.40Å | 1.43Å | |
| C39 | C38 | sing | 1.36Å | 1.38Å | Aromatic |
| N14 | C15 | sing | 1.33Å | 1.31Å | |
| C1 | C2 | doub | 1.39Å | 1.37Å | Aromatic |
| C26 | C36 | doub | 1.41Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | O18 | doub | 1.22Å | 1.29Å | |
| C38 | C37 | doub | 1.39Å | 1.40Å | Aromatic |
| C36 | C37 | sing | 1.36Å | 1.40Å | Aromatic |
| O8 | H1 | sing | 0.97Å | 0.95Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| C1 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| N11 | H6 | sing | 0.97Å | 1.00Å | |
| C19 | H7 | sing | 1.09Å | 1.10Å | |
| C19 | H8 | sing | 1.09Å | 1.10Å | |
| C22 | H9 | sing | 1.08Å | 1.08Å | |
| C23 | H10 | sing | 1.08Å | 1.08Å | |
| C24 | H11 | sing | 1.08Å | 1.08Å | |
| C39 | H12 | sing | 1.08Å | 1.08Å | |
| C38 | H13 | sing | 1.08Å | 1.08Å | |
| C37 | H14 | sing | 1.08Å | 1.08Å | |
| C36 | H15 | sing | 1.08Å | 1.08Å | |
| S17 | H16 | sing | 1.35Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C7 | O8 | 125.8° | 120.0° |
| O1 | C7 | C5 | 114.6° | 120.0° |
| O8 | C7 | C5 | 119.6° | 120.0° |
| C7 | O8 | H1 | 109.5° | 117.0° |
| C7 | C5 | C6 | 120.1° | 120.2° |
| C7 | C5 | C4 | 117.8° | 120.2° |
| C24 | C23 | C22 | 119.8° | 121.0° |
| C23 | C24 | C25 | 118.9° | 119.7° |
| C24 | C23 | H10 | 120.1° | 119.5° |
| C23 | C24 | H11 | 120.5° | 120.2° |
| C23 | C22 | C21 | 120.9° | 121.0° |
| C23 | C22 | H9 | 119.5° | 119.5° |
| C22 | C23 | H10 | 120.1° | 119.5° |
| C24 | C25 | C39 | 117.3° | 121.3° |
| C24 | C25 | C26 | 121.1° | 119.4° |
| C25 | C24 | H11 | 120.6° | 120.2° |
| C13 | S17 | C16 | 90.9° | 97.4° |
| S17 | C13 | N11 | 127.8° | 127.8° |
| S17 | C13 | N14 | 114.4° | 104.5° |
| C13 | S17 | H16 | 113.9° | 103.0° |
| S17 | C16 | C19 | 138.7° | 126.8° |
| S17 | C16 | C15 | 104.4° | 106.4° |
| C16 | S17 | H16 | 113.9° | 103.1° |
| C6 | C5 | C4 | 122.2° | 119.6° |
| C5 | C6 | C1 | 118.4° | 119.9° |
| C5 | C6 | H5 | 120.8° | 120.1° |
| C5 | C4 | N11 | 119.6° | 120.2° |
| C5 | C4 | C3 | 116.9° | 119.7° |
| C13 | N11 | C4 | 122.1° | 120.0° |
| N11 | C13 | N14 | 117.7° | 127.8° |
| C13 | N11 | H6 | 119.0° | 120.0° |
| N11 | C4 | C3 | 123.4° | 120.1° |
| C4 | N11 | H6 | 118.9° | 120.0° |
| C22 | C21 | C26 | 119.4° | 119.6° |
| C22 | C21 | C19 | 121.8° | 120.2° |
| C21 | C22 | H9 | 119.5° | 119.5° |
| C6 | C1 | C2 | 120.8° | 120.3° |
| C6 | C1 | H4 | 119.6° | 119.8° |
| C1 | C6 | H5 | 120.8° | 120.0° |
| C13 | N14 | C15 | 111.1° | 115.1° |
| C4 | C3 | C2 | 122.5° | 120.0° |
| C4 | C3 | H2 | 118.7° | 120.0° |
| C39 | C25 | C26 | 121.6° | 119.3° |
| C25 | C39 | C38 | 119.0° | 119.6° |
| C25 | C39 | H12 | 120.5° | 120.2° |
| C25 | C26 | C21 | 119.7° | 119.3° |
| C25 | C26 | C36 | 119.7° | 119.4° |
| C26 | C21 | C19 | 117.6° | 120.2° |
| C21 | C26 | C36 | 120.6° | 121.3° |
| C21 | C19 | C16 | 120.7° | 109.5° |
| C21 | C19 | H7 | 106.6° | 109.5° |
| C21 | C19 | H8 | 106.6° | 109.5° |
| C19 | C16 | C15 | 116.6° | 126.8° |
| C16 | C19 | H7 | 106.6° | 109.4° |
| C16 | C19 | H8 | 106.6° | 109.4° |
| C16 | C15 | N14 | 119.1° | 116.7° |
| C16 | C15 | O18 | 119.0° | 121.6° |
| C39 | C38 | C37 | 119.6° | 121.0° |
| C38 | C39 | H12 | 120.5° | 120.2° |
| C39 | C38 | H13 | 120.2° | 119.5° |
| N14 | C15 | O18 | 121.9° | 121.7° |
| C1 | C2 | C3 | 119.1° | 120.5° |
| C1 | C2 | H3 | 120.5° | 119.8° |
| C2 | C1 | H4 | 119.6° | 119.9° |
| C26 | C36 | C37 | 118.0° | 119.7° |
| C26 | C36 | H15 | 121.0° | 120.2° |
| C2 | C3 | H2 | 118.7° | 119.9° |
| C3 | C2 | H3 | 120.5° | 119.8° |
| C38 | C37 | C36 | 122.1° | 121.0° |
| C37 | C38 | H13 | 120.2° | 119.4° |
| C38 | C37 | H14 | 119.0° | 119.5° |
| C36 | C37 | H14 | 118.9° | 119.5° |
| C37 | C36 | H15 | 121.0° | 120.2° |
| H7 | C19 | H8 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C7 | O8 | C5 | 178.8° | 179.9° |
| O1 | C7 | C5 | C6 | 1.2° | 179.9° |
| O1 | C7 | C5 | C4 | 178.9° | 0.4° |
| O1 | C7 | O8 | H1 | 0.0° | 0.1° |
| O8 | C7 | C5 | C6 | 177.7° | 0.1° |
| O8 | C7 | C5 | C4 | 2.2° | 179.6° |
| C7 | C5 | C6 | C4 | 179.9° | 179.7° |
| C7 | C5 | C4 | N11 | 1.9° | 0.0° |
| C7 | C5 | C6 | C1 | 179.2° | 179.7° |
| C7 | C5 | C4 | C3 | 179.2° | 180.0° |
| C5 | C7 | O8 | H1 | 178.8° | 180.0° |
| C7 | C5 | C6 | H5 | 0.7° | 0.0° |
| C24 | C23 | C22 | H10 | 180.0° | 179.9° |
| C23 | C24 | C25 | H11 | 180.0° | 180.0° |
| C24 | C23 | C22 | C21 | 3.9° | 0.1° |
| C23 | C24 | C25 | C39 | 179.2° | 180.0° |
| C23 | C24 | C25 | C26 | 0.3° | 0.0° |
| C24 | C23 | C22 | H9 | 176.1° | 180.0° |
| C22 | C23 | C24 | C25 | 0.5° | 0.1° |
| C23 | C22 | C21 | H9 | 180.0° | 179.9° |
| C23 | C22 | C21 | C26 | 6.5° | 0.1° |
| C23 | C22 | C21 | C19 | 173.5° | 179.7° |
| C22 | C23 | C24 | H11 | 179.6° | 179.9° |
| C24 | C25 | C39 | C26 | 179.5° | 180.0° |
| C24 | C25 | C26 | C21 | 2.3° | 0.0° |
| C24 | C25 | C39 | C38 | 179.8° | 180.0° |
| C24 | C25 | C26 | C36 | 179.4° | 179.8° |
| C25 | C24 | C23 | H10 | 179.5° | 179.9° |
| C24 | C25 | C39 | H12 | 0.2° | 0.0° |
| C13 | S17 | C16 | H16 | 116.8° | 105.3° |
| S17 | C13 | N11 | N14 | 177.8° | 179.6° |
| S17 | C13 | N11 | C4 | 179.3° | 174.8° |
| C13 | S17 | C16 | C19 | 174.3° | 180.0° |
| C13 | S17 | C16 | C15 | 1.6° | 0.4° |
| S17 | C13 | N14 | C15 | 0.6° | 0.3° |
| S17 | C13 | N11 | H6 | 0.7° | 5.1° |
| C16 | S17 | C13 | N11 | 179.3° | 179.9° |
| C16 | S17 | C13 | N14 | 1.4° | 0.4° |
| S17 | C16 | C19 | C21 | 16.5° | 92.9° |
| S17 | C16 | C19 | C15 | 172.1° | 179.6° |
| S17 | C16 | C15 | N14 | 1.8° | 0.3° |
| S17 | C16 | C15 | O18 | 178.9° | 179.7° |
| S17 | C16 | C19 | H7 | 138.1° | 147.1° |
| S17 | C16 | C19 | H8 | 105.1° | 27.2° |
| C6 | C5 | C4 | N11 | 178.0° | 179.7° |
| C5 | C6 | C1 | H5 | 180.0° | 179.7° |
| C6 | C5 | C4 | C3 | 0.7° | 0.3° |
| C5 | C6 | C1 | C2 | 1.0° | 0.6° |
| C5 | C6 | C1 | H4 | 179.0° | 179.6° |
| C5 | C4 | N11 | C13 | 155.1° | 172.2° |
| C5 | C4 | N11 | C3 | 177.1° | 180.0° |
| C4 | C5 | C6 | C1 | 0.6° | 0.6° |
| C5 | C4 | C3 | C2 | 1.1° | 0.1° |
| C5 | C4 | C3 | H2 | 178.9° | 180.0° |
| C4 | C5 | C6 | H5 | 179.4° | 179.8° |
| C5 | C4 | N11 | H6 | 24.9° | 7.9° |
| C13 | N11 | C4 | H6 | 180.0° | 180.0° |
| C13 | N11 | C4 | C3 | 27.8° | 7.9° |
| N11 | C13 | N14 | C15 | 178.7° | 180.0° |
| N11 | C13 | S17 | H16 | 64.0° | 74.7° |
| C4 | N11 | C13 | N14 | 1.4° | 5.6° |
| N11 | C4 | C3 | C2 | 178.3° | 179.9° |
| N11 | C4 | C3 | H2 | 1.7° | 0.0° |
| C22 | C21 | C26 | C25 | 5.7° | 0.0° |
| C22 | C21 | C26 | C19 | 167.6° | 179.7° |
| C22 | C21 | C19 | C16 | 38.7° | 92.3° |
| C22 | C21 | C26 | C36 | 177.3° | 179.8° |
| C22 | C21 | C19 | H7 | 160.2° | 27.7° |
| C22 | C21 | C19 | H8 | 82.9° | 147.7° |
| C21 | C22 | C23 | H10 | 176.1° | 179.9° |
| C6 | C1 | C2 | H4 | 180.0° | 179.8° |
| C6 | C1 | C2 | C3 | 1.3° | 0.2° |
| C6 | C1 | C2 | H3 | 178.7° | 179.7° |
| C13 | N14 | C15 | C16 | 0.9° | 0.0° |
| C13 | N14 | C15 | O18 | 179.9° | 180.0° |
| N14 | C13 | N11 | H6 | 178.5° | 174.5° |
| N14 | C13 | S17 | H16 | 118.2° | 105.0° |
| C4 | C3 | C2 | C1 | 1.4° | 0.1° |
| C4 | C3 | C2 | H2 | 180.0° | 179.9° |
| C4 | C3 | C2 | H3 | 178.6° | 179.9° |
| C3 | C4 | N11 | H6 | 152.2° | 172.1° |
| C39 | C25 | C26 | C21 | 178.1° | 180.0° |
| C25 | C39 | C38 | H12 | 180.0° | 180.0° |
| C39 | C25 | C26 | C36 | 1.1° | 0.2° |
| C25 | C39 | C38 | C37 | 0.6° | 0.0° |
| C39 | C25 | C24 | H11 | 0.8° | 0.0° |
| C25 | C39 | C38 | H13 | 179.5° | 180.0° |
| C25 | C26 | C21 | C36 | 177.0° | 179.8° |
| C25 | C26 | C21 | C19 | 173.2° | 179.7° |
| C26 | C25 | C39 | C38 | 0.7° | 0.0° |
| C25 | C26 | C36 | C37 | 1.4° | 0.4° |
| C26 | C25 | C24 | H11 | 179.7° | 180.0° |
| C26 | C25 | C39 | H12 | 179.3° | 180.0° |
| C25 | C26 | C36 | H15 | 178.6° | 179.7° |
| C26 | C21 | C19 | C16 | 128.6° | 88.0° |
| C21 | C26 | C36 | C37 | 178.4° | 179.8° |
| C26 | C21 | C19 | H7 | 7.0° | 152.0° |
| C26 | C21 | C19 | H8 | 109.9° | 32.0° |
| C26 | C21 | C22 | H9 | 173.4° | 179.9° |
| C21 | C26 | C36 | H15 | 1.6° | 0.1° |
| C21 | C19 | C16 | H7 | 121.6° | 120.1° |
| C21 | C19 | C16 | H8 | 121.6° | 120.0° |
| C21 | C19 | C16 | C15 | 171.4° | 87.6° |
| C19 | C21 | C26 | C36 | 9.8° | 0.1° |
| C21 | C19 | H7 | H8 | 114.9° | 120.1° |
| C19 | C21 | C22 | H9 | 6.4° | 0.2° |
| C19 | C16 | C15 | N14 | 176.4° | 179.9° |
| C19 | C16 | C15 | O18 | 4.3° | 0.0° |
| C16 | C19 | H7 | H8 | 114.9° | 119.9° |
| C19 | C16 | S17 | H16 | 68.9° | 74.8° |
| C16 | C15 | N14 | O18 | 179.2° | 180.0° |
| C15 | C16 | C19 | H7 | 49.9° | 32.5° |
| C15 | C16 | C19 | H8 | 67.0° | 152.4° |
| C15 | C16 | S17 | H16 | 118.4° | 104.9° |
| C39 | C38 | C37 | H13 | 180.0° | 180.0° |
| C39 | C38 | C37 | C36 | 0.9° | 0.2° |
| C39 | C38 | C37 | H14 | 179.1° | 179.9° |
| C1 | C2 | C3 | H3 | 180.0° | 180.0° |
| C1 | C2 | C3 | H2 | 178.6° | 180.0° |
| C2 | C1 | C6 | H5 | 179.1° | 179.8° |
| C26 | C36 | C37 | C38 | 1.3° | 0.4° |
| C26 | C36 | C37 | H15 | 180.0° | 179.9° |
| C26 | C36 | C37 | H14 | 178.7° | 179.7° |
| C3 | C2 | C1 | H4 | 178.7° | 180.0° |
| C38 | C37 | C36 | H14 | 180.0° | 179.9° |
| C37 | C38 | C39 | H12 | 179.5° | 180.0° |
| C38 | C37 | C36 | H15 | 178.7° | 179.7° |
| C36 | C37 | C38 | H13 | 179.2° | 179.8° |
| H2 | C3 | C2 | H3 | 1.4° | 0.0° |
| H3 | C2 | C1 | H4 | 1.3° | 0.1° |
| H4 | C1 | C6 | H5 | 0.9° | 0.0° |
| H9 | C22 | C23 | H10 | 3.9° | 0.2° |
| H10 | C23 | C24 | H11 | 0.4° | 0.1° |
| H12 | C39 | C38 | H13 | 0.5° | 0.0° |
| H13 | C38 | C37 | H14 | 0.8° | 0.0° |
| H14 | C37 | C36 | H15 | 1.3° | 0.1° |
