3RV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C24 | C23 | doub | 1.36Å | 1.38Å | Aromatic |
| C24 | C25 | sing | 1.41Å | 1.39Å | Aromatic |
| C23 | C22 | sing | 1.39Å | 1.39Å | Aromatic |
| C39 | C25 | doub | 1.41Å | 1.39Å | Aromatic |
| C39 | C38 | sing | 1.36Å | 1.39Å | Aromatic |
| O8 | C7 | doub | 1.22Å | 1.20Å | |
| C25 | C26 | sing | 1.42Å | 1.39Å | Aromatic |
| O1 | C7 | sing | 1.35Å | 1.30Å | |
| C22 | C21 | doub | 1.39Å | 1.38Å | Aromatic |
| C7 | C5 | sing | 1.47Å | 1.49Å | |
| C38 | C37 | doub | 1.39Å | 1.40Å | Aromatic |
| C26 | C21 | sing | 1.46Å | 1.39Å | Aromatic |
| C26 | C36 | doub | 1.40Å | 1.40Å | Aromatic |
| C21 | C19 | sing | 1.46Å | 1.47Å | |
| S17 | C13 | sing | 1.77Å | 1.72Å | |
| S17 | C16 | sing | 1.78Å | 1.73Å | |
| N11 | C13 | sing | 1.37Å | 1.34Å | |
| N11 | C4 | sing | 1.39Å | 1.38Å | |
| C5 | C6 | doub | 1.40Å | 1.37Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.36Å | Aromatic |
| C37 | C36 | sing | 1.36Å | 1.40Å | Aromatic |
| C13 | N14 | doub | 1.31Å | 1.36Å | |
| C19 | C16 | doub | 1.36Å | 1.48Å | |
| C6 | C1 | sing | 1.38Å | 1.36Å | Aromatic |
| C16 | C15 | sing | 1.47Å | 1.48Å | |
| C4 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| N14 | C15 | sing | 1.31Å | 1.36Å | |
| C15 | O18 | doub | 1.22Å | 1.29Å | |
| C1 | F10 | sing | 1.35Å | 1.33Å | |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| N11 | H4 | sing | 0.97Å | 1.00Å | |
| C19 | H5 | sing | 1.08Å | 1.08Å | |
| C22 | H6 | sing | 1.08Å | 1.08Å | |
| C23 | H7 | sing | 1.08Å | 1.08Å | |
| C24 | H8 | sing | 1.08Å | 1.08Å | |
| O1 | H9 | sing | 0.97Å | 0.95Å | |
| C36 | H10 | sing | 1.08Å | 1.08Å | |
| C37 | H11 | sing | 1.08Å | 1.08Å | |
| C38 | H12 | sing | 1.08Å | 1.08Å | |
| C39 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C23 | C24 | C25 | 120.8° | 120.7° |
| C24 | C23 | C22 | 120.1° | 121.8° |
| C24 | C23 | H7 | 120.0° | 119.1° |
| C23 | C24 | H8 | 119.6° | 119.6° |
| C24 | C25 | C39 | 120.1° | 121.3° |
| C24 | C25 | C26 | 119.2° | 119.5° |
| C25 | C24 | H8 | 119.6° | 119.6° |
| C23 | C22 | C21 | 119.3° | 120.6° |
| C23 | C22 | H6 | 120.3° | 119.7° |
| C22 | C23 | H7 | 119.9° | 119.1° |
| C25 | C39 | C38 | 120.2° | 119.6° |
| C39 | C25 | C26 | 120.6° | 119.2° |
| C25 | C39 | H13 | 119.9° | 120.2° |
| C39 | C38 | C37 | 119.7° | 121.0° |
| C39 | C38 | H12 | 120.2° | 119.5° |
| C38 | C39 | H13 | 119.9° | 120.2° |
| O8 | C7 | O1 | 117.3° | 120.0° |
| O8 | C7 | C5 | 125.4° | 119.9° |
| C25 | C26 | C21 | 119.7° | 118.9° |
| C25 | C26 | C36 | 119.8° | 119.7° |
| O1 | C7 | C5 | 117.2° | 120.0° |
| C7 | O1 | H9 | 109.5° | 117.0° |
| C22 | C21 | C26 | 120.9° | 118.5° |
| C22 | C21 | C19 | 119.2° | 120.7° |
| C21 | C22 | H6 | 120.4° | 119.7° |
| C7 | C5 | C6 | 115.9° | 120.1° |
| C7 | C5 | C4 | 122.4° | 120.2° |
| C38 | C37 | C36 | 119.9° | 120.9° |
| C38 | C37 | H11 | 120.1° | 119.6° |
| C37 | C38 | H12 | 120.1° | 119.5° |
| C21 | C26 | C36 | 120.5° | 121.5° |
| C26 | C21 | C19 | 119.4° | 120.8° |
| C26 | C36 | C37 | 119.7° | 119.6° |
| C26 | C36 | H10 | 120.1° | 120.2° |
| C21 | C19 | C16 | 118.8° | 120.0° |
| C21 | C19 | H5 | 120.6° | 120.0° |
| C13 | S17 | C16 | 90.2° | 94.3° |
| S17 | C13 | N11 | 117.9° | 126.5° |
| S17 | C13 | N14 | 117.9° | 107.1° |
| S17 | C16 | C19 | 127.9° | 128.2° |
| S17 | C16 | C15 | 106.8° | 103.5° |
| C13 | N11 | C4 | 124.5° | 120.0° |
| N11 | C13 | N14 | 124.2° | 126.4° |
| C13 | N11 | H4 | 117.8° | 119.9° |
| N11 | C4 | C5 | 115.5° | 120.1° |
| N11 | C4 | C3 | 123.6° | 120.2° |
| C4 | N11 | H4 | 117.7° | 120.1° |
| C6 | C5 | C4 | 121.5° | 119.6° |
| C5 | C6 | C1 | 119.8° | 119.8° |
| C5 | C6 | H3 | 120.1° | 120.1° |
| C5 | C4 | C3 | 120.0° | 119.7° |
| C37 | C36 | H10 | 120.1° | 120.2° |
| C36 | C37 | H11 | 120.0° | 119.6° |
| C13 | N14 | C15 | 107.4° | 120.4° |
| C19 | C16 | C15 | 125.1° | 128.2° |
| C16 | C19 | H5 | 120.6° | 120.0° |
| C6 | C1 | F10 | 115.8° | 119.8° |
| C6 | C1 | C2 | 120.3° | 120.3° |
| C1 | C6 | H3 | 120.1° | 120.1° |
| C16 | C15 | N14 | 117.6° | 114.7° |
| C16 | C15 | O18 | 118.7° | 122.7° |
| C4 | C3 | C2 | 118.0° | 120.1° |
| C4 | C3 | H2 | 121.0° | 120.0° |
| N14 | C15 | O18 | 123.7° | 122.6° |
| F10 | C1 | C2 | 123.9° | 119.8° |
| C1 | C2 | C3 | 120.2° | 120.4° |
| C1 | C2 | H1 | 119.9° | 119.8° |
| C3 | C2 | H1 | 119.9° | 119.8° |
| C2 | C3 | H2 | 121.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C23 | C24 | C25 | H8 | 180.0° | 180.0° |
| C24 | C23 | C22 | H7 | 180.0° | 180.0° |
| C23 | C24 | C25 | C39 | 179.4° | 180.0° |
| C23 | C24 | C25 | C26 | 0.1° | 0.2° |
| C24 | C23 | C22 | C21 | 1.4° | 0.0° |
| C24 | C23 | C22 | H6 | 178.6° | 180.0° |
| C25 | C24 | C23 | C22 | 0.3° | 0.0° |
| C24 | C25 | C39 | C26 | 179.3° | 179.8° |
| C24 | C25 | C39 | C38 | 179.5° | 179.8° |
| C24 | C25 | C26 | C21 | 0.6° | 0.5° |
| C24 | C25 | C26 | C36 | 179.6° | 180.0° |
| C25 | C24 | C23 | H7 | 179.7° | 180.0° |
| C24 | C25 | C39 | H13 | 0.4° | 0.1° |
| C23 | C22 | C21 | H6 | 180.0° | 179.9° |
| C23 | C22 | C21 | C26 | 2.0° | 0.3° |
| C23 | C22 | C21 | C19 | 174.0° | 180.0° |
| C22 | C23 | C24 | H8 | 179.7° | 180.0° |
| C25 | C39 | C38 | H13 | 180.0° | 179.9° |
| C25 | C39 | C38 | C37 | 0.1° | 0.4° |
| C39 | C25 | C26 | C21 | 178.7° | 179.7° |
| C39 | C25 | C26 | C36 | 0.3° | 0.1° |
| C39 | C25 | C24 | H8 | 0.6° | 0.1° |
| C25 | C39 | C38 | H12 | 179.9° | 179.8° |
| C38 | C39 | C25 | C26 | 0.3° | 0.4° |
| C39 | C38 | C37 | H12 | 180.0° | 179.8° |
| C39 | C38 | C37 | C36 | 0.4° | 0.2° |
| C39 | C38 | C37 | H11 | 179.6° | 179.8° |
| O8 | C7 | O1 | C5 | 176.6° | 180.0° |
| O8 | C7 | C5 | C6 | 179.8° | 173.8° |
| O8 | C7 | C5 | C4 | 5.8° | 5.8° |
| O8 | C7 | O1 | H9 | 0.0° | 0.0° |
| C25 | C26 | C21 | C22 | 1.6° | 0.6° |
| C25 | C26 | C21 | C36 | 179.0° | 179.5° |
| C25 | C26 | C21 | C19 | 173.6° | 179.7° |
| C25 | C26 | C36 | C37 | 0.1° | 0.1° |
| C26 | C25 | C24 | H8 | 179.9° | 179.8° |
| C25 | C26 | C36 | H10 | 179.9° | 179.9° |
| C26 | C25 | C39 | H13 | 179.7° | 179.7° |
| O1 | C7 | C5 | C6 | 4.0° | 6.3° |
| O1 | C7 | C5 | C4 | 170.4° | 174.2° |
| C22 | C21 | C26 | C19 | 172.0° | 179.7° |
| C22 | C21 | C26 | C36 | 179.4° | 179.9° |
| C22 | C21 | C19 | C16 | 37.8° | 19.5° |
| C22 | C21 | C19 | H5 | 142.2° | 160.5° |
| C21 | C22 | C23 | H7 | 178.6° | 180.0° |
| C7 | C5 | C4 | N11 | 10.0° | 0.2° |
| C7 | C5 | C6 | C4 | 174.5° | 179.6° |
| C7 | C5 | C6 | C1 | 178.4° | 180.0° |
| C7 | C5 | C4 | C3 | 179.5° | 179.8° |
| C7 | C5 | C6 | H3 | 1.6° | 0.4° |
| C5 | C7 | O1 | H9 | 176.6° | 180.0° |
| C38 | C37 | C36 | C26 | 0.4° | 0.0° |
| C38 | C37 | C36 | H11 | 180.0° | 180.0° |
| C38 | C37 | C36 | H10 | 179.6° | 179.9° |
| C37 | C38 | C39 | H13 | 179.9° | 179.7° |
| C21 | C26 | C36 | C37 | 179.0° | 179.4° |
| C26 | C21 | C19 | C16 | 134.3° | 160.9° |
| C26 | C21 | C19 | H5 | 45.7° | 19.2° |
| C26 | C21 | C22 | H6 | 177.9° | 179.7° |
| C21 | C26 | C36 | H10 | 0.9° | 0.6° |
| C36 | C26 | C21 | C19 | 7.4° | 0.2° |
| C26 | C36 | C37 | H10 | 180.0° | 180.0° |
| C26 | C36 | C37 | H11 | 179.6° | 179.9° |
| C21 | C19 | C16 | S17 | 11.0° | 9.8° |
| C21 | C19 | C16 | H5 | 180.0° | 180.0° |
| C21 | C19 | C16 | C15 | 174.4° | 170.6° |
| C19 | C21 | C22 | H6 | 5.9° | 0.0° |
| S17 | C13 | N11 | N14 | 179.2° | 179.8° |
| S17 | C13 | N11 | C4 | 171.0° | 174.6° |
| C13 | S17 | C16 | C19 | 177.0° | 179.9° |
| C13 | S17 | C16 | C15 | 1.6° | 0.3° |
| S17 | C13 | N14 | C15 | 3.5° | 0.2° |
| S17 | C13 | N11 | H4 | 9.0° | 5.3° |
| C16 | S17 | C13 | N11 | 177.6° | 179.9° |
| C16 | S17 | C13 | N14 | 3.1° | 0.3° |
| S17 | C16 | C19 | C15 | 174.6° | 179.7° |
| S17 | C16 | C15 | N14 | 0.1° | 0.3° |
| S17 | C16 | C15 | O18 | 178.2° | 179.8° |
| S17 | C16 | C19 | H5 | 169.0° | 170.2° |
| C13 | N11 | C4 | H4 | 180.0° | 179.9° |
| C13 | N11 | C4 | C5 | 173.1° | 171.5° |
| C13 | N11 | C4 | C3 | 4.0° | 8.4° |
| N11 | C13 | N14 | C15 | 177.3° | 180.0° |
| N11 | C4 | C5 | C6 | 175.9° | 179.8° |
| N11 | C4 | C5 | C3 | 169.5° | 180.0° |
| C4 | N11 | C13 | N14 | 8.2° | 5.6° |
| N11 | C4 | C3 | C2 | 173.9° | 180.0° |
| N11 | C4 | C3 | H2 | 6.1° | 0.0° |
| C5 | C6 | C1 | H3 | 180.0° | 179.6° |
| C6 | C5 | C4 | C3 | 6.4° | 0.2° |
| C5 | C6 | C1 | F10 | 178.7° | 179.8° |
| C5 | C6 | C1 | C2 | 0.4° | 0.5° |
| C4 | C5 | C6 | C1 | 3.9° | 0.4° |
| C5 | C4 | C3 | C2 | 5.3° | 0.0° |
| C5 | C4 | C3 | H2 | 174.7° | 179.9° |
| C4 | C5 | C6 | H3 | 176.1° | 180.0° |
| C5 | C4 | N11 | H4 | 6.9° | 8.6° |
| C36 | C37 | C38 | H12 | 179.6° | 180.0° |
| C13 | N14 | C15 | C16 | 2.1° | 0.1° |
| C13 | N14 | C15 | O18 | 179.7° | 180.0° |
| N14 | C13 | N11 | H4 | 171.8° | 174.5° |
| C19 | C16 | C15 | N14 | 175.6° | 180.0° |
| C19 | C16 | C15 | O18 | 2.7° | 0.1° |
| C6 | C1 | F10 | C2 | 179.1° | 179.7° |
| C6 | C1 | C2 | C3 | 0.5° | 0.3° |
| C6 | C1 | C2 | H1 | 179.5° | 179.8° |
| C16 | C15 | N14 | O18 | 178.2° | 179.9° |
| C15 | C16 | C19 | H5 | 5.6° | 9.4° |
| C4 | C3 | C2 | C1 | 2.0° | 0.0° |
| C4 | C3 | C2 | H2 | 180.0° | 179.9° |
| C4 | C3 | C2 | H1 | 178.0° | 180.0° |
| C3 | C4 | N11 | H4 | 176.0° | 171.5° |
| F10 | C1 | C2 | C3 | 179.5° | 180.0° |
| F10 | C1 | C2 | H1 | 0.5° | 0.1° |
| F10 | C1 | C6 | H3 | 1.3° | 0.2° |
| C1 | C2 | C3 | H1 | 180.0° | 179.9° |
| C1 | C2 | C3 | H2 | 178.0° | 180.0° |
| C2 | C1 | C6 | H3 | 179.6° | 180.0° |
| H1 | C2 | C3 | H2 | 2.0° | 0.1° |
| H6 | C22 | C23 | H7 | 1.4° | 0.0° |
| H7 | C23 | C24 | H8 | 0.3° | 0.0° |
| H10 | C36 | C37 | H11 | 0.4° | 0.1° |
| H11 | C37 | C38 | H12 | 0.4° | 0.0° |
| H12 | C38 | C39 | H13 | 0.1° | 0.1° |
