JOO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.36Å | 1.36Å | |
| C1 | C6 | sing | 1.42Å | 1.42Å | |
| C2 | N3 | sing | 1.35Å | 1.37Å | |
| N3 | N4 | sing | 1.28Å | 1.28Å | |
| N3 | C14 | sing | 1.40Å | 1.40Å | |
| N4 | C5 | doub | 1.31Å | 1.32Å | |
| C5 | C6 | sing | 1.47Å | 1.48Å | |
| C5 | C8 | sing | 1.48Å | 1.46Å | |
| C6 | O7 | doub | 1.22Å | 1.24Å | |
| C8 | N9 | sing | 1.37Å | 1.36Å | Aromatic |
| C8 | C12 | doub | 1.38Å | 1.36Å | Aromatic |
| N9 | N10 | sing | 1.40Å | 1.38Å | Aromatic |
| N9 | C13 | sing | 1.40Å | 1.40Å | |
| N10 | C11 | doub | 1.31Å | 1.31Å | Aromatic |
| C11 | C12 | sing | 1.40Å | 1.38Å | Aromatic |
| C13 | C24 | doub | 1.39Å | 1.38Å | Aromatic |
| C13 | C25 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C14 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| S16 | C17 | sing | 1.76Å | 1.80Å | |
| S16 | O21 | doub | 1.42Å | 1.43Å | |
| S16 | O22 | doub | 1.42Å | 1.44Å | |
| S16 | C23 | sing | 1.81Å | 1.84Å | |
| C17 | C20 | doub | 1.38Å | 1.41Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | C26 | sing | 1.38Å | 1.40Å | Aromatic |
| C24 | F27 | sing | 1.35Å | 1.35Å | |
| C25 | C28 | doub | 1.38Å | 1.39Å | Aromatic |
| C26 | C29 | doub | 1.38Å | 1.38Å | Aromatic |
| C28 | F30 | sing | 1.35Å | 1.35Å | |
| C28 | C29 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | H1 | sing | 1.08Å | 1.08Å | |
| C20 | H2 | sing | 1.08Å | 1.08Å | |
| C26 | H3 | sing | 1.08Å | 1.08Å | |
| C1 | H4 | sing | 1.08Å | 1.08Å | |
| C2 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C18 | H8 | sing | 1.08Å | 1.08Å | |
| C19 | H9 | sing | 1.08Å | 1.08Å | |
| C23 | H10 | sing | 1.09Å | 1.10Å | |
| C23 | H11 | sing | 1.09Å | 1.10Å | |
| C23 | H12 | sing | 1.09Å | 1.10Å | |
| C25 | H13 | sing | 1.08Å | 1.08Å | |
| C29 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 117.3° | 117.8° |
| C1 | C2 | N3 | 122.4° | 120.9° |
| C2 | C1 | H4 | 121.3° | 121.1° |
| C1 | C2 | H5 | 118.8° | 119.6° |
| C1 | C6 | C5 | 115.6° | 117.1° |
| C1 | C6 | O7 | 122.8° | 121.5° |
| C6 | C1 | H4 | 121.3° | 121.1° |
| C2 | N3 | N4 | 122.7° | 123.3° |
| C2 | N3 | C14 | 120.9° | 118.4° |
| N3 | C2 | H5 | 118.8° | 119.6° |
| N4 | N3 | C14 | 116.4° | 118.3° |
| N3 | N4 | C5 | 120.5° | 122.1° |
| N3 | C14 | C15 | 119.3° | 120.0° |
| N3 | C14 | C18 | 120.0° | 120.1° |
| N4 | C5 | C6 | 121.5° | 118.8° |
| N4 | C5 | C8 | 117.3° | 120.6° |
| C6 | C5 | C8 | 121.1° | 120.6° |
| C5 | C6 | O7 | 121.6° | 121.4° |
| C5 | C8 | N9 | 126.4° | 126.5° |
| C5 | C8 | C12 | 125.0° | 126.5° |
| N9 | C8 | C12 | 108.5° | 107.1° |
| C8 | N9 | N10 | 107.1° | 107.7° |
| C8 | N9 | C13 | 130.4° | 126.1° |
| C8 | C12 | C11 | 106.5° | 107.7° |
| C8 | C12 | H7 | 126.8° | 126.1° |
| N10 | N9 | C13 | 122.5° | 126.2° |
| N9 | N10 | C11 | 108.8° | 108.8° |
| N9 | C13 | C24 | 118.5° | 120.0° |
| N9 | C13 | C25 | 121.7° | 120.1° |
| N10 | C11 | C12 | 109.2° | 108.8° |
| N10 | C11 | H6 | 125.4° | 125.6° |
| C12 | C11 | H6 | 125.4° | 125.6° |
| C11 | C12 | H7 | 126.7° | 126.2° |
| C24 | C13 | C25 | 119.8° | 119.9° |
| C13 | C24 | C26 | 122.1° | 119.9° |
| C13 | C24 | F27 | 116.2° | 120.0° |
| C13 | C25 | C28 | 117.6° | 119.9° |
| C13 | C25 | H13 | 121.2° | 120.0° |
| C15 | C14 | C18 | 120.7° | 119.8° |
| C14 | C15 | C17 | 120.7° | 119.9° |
| C14 | C15 | H1 | 119.6° | 120.1° |
| C14 | C18 | C19 | 119.1° | 120.0° |
| C14 | C18 | H8 | 120.4° | 120.0° |
| C15 | C17 | S16 | 120.0° | 120.0° |
| C15 | C17 | C20 | 118.2° | 120.1° |
| C17 | C15 | H1 | 119.7° | 120.0° |
| C17 | S16 | O21 | 106.8° | 104.3° |
| C17 | S16 | O22 | 108.1° | 104.3° |
| C17 | S16 | C23 | 100.2° | 104.5° |
| S16 | C17 | C20 | 121.8° | 119.9° |
| O21 | S16 | O22 | 116.2° | 121.0° |
| O21 | S16 | C23 | 112.1° | 110.6° |
| O22 | S16 | C23 | 112.0° | 110.5° |
| S16 | C23 | H10 | 109.5° | 109.5° |
| S16 | C23 | H11 | 109.5° | 109.5° |
| S16 | C23 | H12 | 109.4° | 109.5° |
| C17 | C20 | C19 | 121.1° | 120.2° |
| C17 | C20 | H2 | 119.4° | 120.0° |
| C18 | C19 | C20 | 120.1° | 120.1° |
| C19 | C18 | H8 | 120.4° | 120.0° |
| C18 | C19 | H9 | 119.9° | 120.0° |
| C19 | C20 | H2 | 119.4° | 119.9° |
| C20 | C19 | H9 | 120.0° | 120.0° |
| C26 | C24 | F27 | 121.7° | 120.1° |
| C24 | C26 | C29 | 118.9° | 120.1° |
| C24 | C26 | H3 | 120.6° | 120.0° |
| C25 | C28 | F30 | 117.5° | 119.9° |
| C25 | C28 | C29 | 123.4° | 120.1° |
| C28 | C25 | H13 | 121.2° | 120.1° |
| C26 | C29 | C28 | 118.2° | 120.1° |
| C29 | C26 | H3 | 120.6° | 119.9° |
| C26 | C29 | H14 | 120.9° | 119.9° |
| F30 | C28 | C29 | 119.1° | 120.0° |
| C28 | C29 | H14 | 120.9° | 120.0° |
| H10 | C23 | H11 | 109.5° | 109.5° |
| H10 | C23 | H12 | 109.5° | 109.5° |
| H11 | C23 | H12 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H4 | 180.0° | 179.5° |
| C1 | C2 | N3 | H5 | 180.0° | 179.9° |
| C1 | C2 | N3 | N4 | 1.2° | 0.0° |
| C1 | C2 | N3 | C14 | 179.5° | 179.7° |
| C2 | C1 | C6 | C5 | 1.5° | 0.8° |
| C2 | C1 | C6 | O7 | 178.7° | 179.2° |
| C6 | C1 | C2 | N3 | 0.9° | 0.5° |
| C1 | C6 | C5 | N4 | 2.5° | 0.5° |
| C1 | C6 | C5 | O7 | 179.8° | 180.0° |
| C1 | C6 | C5 | C8 | 178.5° | 180.0° |
| C6 | C1 | C2 | H5 | 179.1° | 179.4° |
| C2 | N3 | N4 | C14 | 179.3° | 179.7° |
| C2 | N3 | N4 | C5 | 2.2° | 0.3° |
| C2 | N3 | C14 | C15 | 51.8° | 6.4° |
| C2 | N3 | C14 | C18 | 129.8° | 173.6° |
| N3 | C2 | C1 | H4 | 179.1° | 180.0° |
| N3 | N4 | C5 | C6 | 2.8° | 0.0° |
| N3 | N4 | C5 | C8 | 179.0° | 179.5° |
| N4 | N3 | C14 | C15 | 127.6° | 173.3° |
| N4 | N3 | C14 | C18 | 50.9° | 6.7° |
| N4 | N3 | C2 | H5 | 178.8° | 179.9° |
| C14 | N3 | N4 | C5 | 178.5° | 180.0° |
| N3 | C14 | C15 | C18 | 178.4° | 180.0° |
| N3 | C14 | C15 | C17 | 178.8° | 180.0° |
| N3 | C14 | C18 | C19 | 179.3° | 179.6° |
| N3 | C14 | C15 | H1 | 1.2° | 0.3° |
| C14 | N3 | C2 | H5 | 0.5° | 0.4° |
| N3 | C14 | C18 | H8 | 0.6° | 0.0° |
| N4 | C5 | C6 | C8 | 176.1° | 179.5° |
| N4 | C5 | C6 | O7 | 177.7° | 179.5° |
| N4 | C5 | C8 | N9 | 27.7° | 39.3° |
| N4 | C5 | C8 | C12 | 148.2° | 140.9° |
| C6 | C5 | C8 | N9 | 156.1° | 140.2° |
| C6 | C5 | C8 | C12 | 28.1° | 39.6° |
| C5 | C6 | C1 | H4 | 178.5° | 179.7° |
| C8 | C5 | C6 | O7 | 1.6° | 0.0° |
| C5 | C8 | N9 | C12 | 176.4° | 179.8° |
| C5 | C8 | N9 | N10 | 177.7° | 180.0° |
| C5 | C8 | N9 | C13 | 3.3° | 0.1° |
| C5 | C8 | C12 | C11 | 177.8° | 179.8° |
| C5 | C8 | C12 | H7 | 2.3° | 0.1° |
| O7 | C6 | C1 | H4 | 1.3° | 0.3° |
| C8 | N9 | N10 | C13 | 179.1° | 179.9° |
| C8 | N9 | N10 | C11 | 0.8° | 0.1° |
| N9 | C8 | C12 | C11 | 1.3° | 0.4° |
| C8 | N9 | C13 | C24 | 80.3° | 132.2° |
| C8 | N9 | C13 | C25 | 102.3° | 48.1° |
| N9 | C8 | C12 | H7 | 178.7° | 179.7° |
| C12 | C8 | N9 | N10 | 1.3° | 0.2° |
| C12 | C8 | N9 | C13 | 179.7° | 179.7° |
| C8 | C12 | C11 | N10 | 0.8° | 0.4° |
| C8 | C12 | C11 | H7 | 180.0° | 179.9° |
| C8 | C12 | C11 | H6 | 179.2° | 179.9° |
| N9 | N10 | C11 | C12 | 0.0° | 0.3° |
| N10 | N9 | C13 | C24 | 98.6° | 47.9° |
| N10 | N9 | C13 | C25 | 78.8° | 131.8° |
| N9 | N10 | C11 | H6 | 180.0° | 180.0° |
| C13 | N9 | N10 | C11 | 179.9° | 180.0° |
| N9 | C13 | C24 | C25 | 177.5° | 179.7° |
| N9 | C13 | C24 | C26 | 177.9° | 179.7° |
| N9 | C13 | C24 | F27 | 2.2° | 0.3° |
| N9 | C13 | C25 | C28 | 177.6° | 179.8° |
| N9 | C13 | C25 | H13 | 2.4° | 0.3° |
| N10 | C11 | C12 | H6 | 180.0° | 179.7° |
| N10 | C11 | C12 | H7 | 179.2° | 179.7° |
| C13 | C24 | C26 | F27 | 179.8° | 180.0° |
| C24 | C13 | C25 | C28 | 0.3° | 0.0° |
| C13 | C24 | C26 | C29 | 0.3° | 0.1° |
| C13 | C24 | C26 | H3 | 179.7° | 180.0° |
| C24 | C13 | C25 | H13 | 179.7° | 180.0° |
| C25 | C13 | C24 | C26 | 0.5° | 0.0° |
| C25 | C13 | C24 | F27 | 179.7° | 180.0° |
| C13 | C25 | C28 | H13 | 180.0° | 179.9° |
| C13 | C25 | C28 | F30 | 179.7° | 180.0° |
| C13 | C25 | C28 | C29 | 0.1° | 0.1° |
| C14 | C15 | C17 | H1 | 180.0° | 179.7° |
| C14 | C15 | C17 | S16 | 179.9° | 179.7° |
| C14 | C15 | C17 | C20 | 0.2° | 0.3° |
| C15 | C14 | C18 | C19 | 0.9° | 0.4° |
| C15 | C14 | C18 | H8 | 179.1° | 180.0° |
| C18 | C14 | C15 | C17 | 0.3° | 0.0° |
| C14 | C18 | C19 | H8 | 180.0° | 179.6° |
| C14 | C18 | C19 | C20 | 0.9° | 0.7° |
| C18 | C14 | C15 | H1 | 179.6° | 179.7° |
| C14 | C18 | C19 | H9 | 179.1° | 179.9° |
| C15 | C17 | S16 | C20 | 179.9° | 180.0° |
| C15 | C17 | S16 | O21 | 149.6° | 153.9° |
| C15 | C17 | S16 | O22 | 23.9° | 26.0° |
| C15 | C17 | S16 | C23 | 93.4° | 90.0° |
| C15 | C17 | C20 | C19 | 0.2° | 0.1° |
| C15 | C17 | C20 | H2 | 179.8° | 180.0° |
| C17 | S16 | O21 | O22 | 120.7° | 116.8° |
| C17 | S16 | O21 | C23 | 108.8° | 111.8° |
| C17 | S16 | O22 | C23 | 109.4° | 111.7° |
| S16 | C17 | C20 | C19 | 180.0° | 180.0° |
| S16 | C17 | C15 | H1 | 0.0° | 0.1° |
| S16 | C17 | C20 | H2 | 0.0° | 0.0° |
| C17 | S16 | C23 | H10 | 180.0° | 60.0° |
| C17 | S16 | C23 | H11 | 60.0° | 180.0° |
| C17 | S16 | C23 | H12 | 60.0° | 60.0° |
| O21 | S16 | O22 | C23 | 130.6° | 131.5° |
| O21 | S16 | C17 | C20 | 30.5° | 26.1° |
| O21 | S16 | C23 | H10 | 67.0° | 51.6° |
| O21 | S16 | C23 | H11 | 172.9° | 68.4° |
| O21 | S16 | C23 | H12 | 53.0° | 171.7° |
| O22 | S16 | C17 | C20 | 156.2° | 153.9° |
| O22 | S16 | C23 | H10 | 65.7° | 171.6° |
| O22 | S16 | C23 | H11 | 54.4° | 68.3° |
| O22 | S16 | C23 | H12 | 174.4° | 51.6° |
| C23 | S16 | C17 | C20 | 86.4° | 90.0° |
| S16 | C23 | H10 | H11 | 120.1° | 120.0° |
| S16 | C23 | H10 | H12 | 120.0° | 120.1° |
| S16 | C23 | H11 | H12 | 120.0° | 120.0° |
| C17 | C20 | C19 | C18 | 0.4° | 0.4° |
| C17 | C20 | C19 | H2 | 180.0° | 180.0° |
| C20 | C17 | C15 | H1 | 179.8° | 179.9° |
| C17 | C20 | C19 | H9 | 179.6° | 179.8° |
| C18 | C19 | C20 | H9 | 180.0° | 179.4° |
| C18 | C19 | C20 | H2 | 179.6° | 179.5° |
| C20 | C19 | C18 | H8 | 179.0° | 179.7° |
| C24 | C26 | C29 | H3 | 180.0° | 180.0° |
| C24 | C26 | C29 | C28 | 0.1° | 0.1° |
| C24 | C26 | C29 | H14 | 179.9° | 180.0° |
| F27 | C24 | C26 | C29 | 179.9° | 180.0° |
| F27 | C24 | C26 | H3 | 0.1° | 0.0° |
| C25 | C28 | C29 | C26 | 0.3° | 0.1° |
| C25 | C28 | F30 | C29 | 179.6° | 179.9° |
| C25 | C28 | C29 | H14 | 179.7° | 180.0° |
| C26 | C29 | C28 | F30 | 179.9° | 180.0° |
| C26 | C29 | C28 | H14 | 180.0° | 179.9° |
| F30 | C28 | C25 | H13 | 0.3° | 0.1° |
| F30 | C28 | C29 | H14 | 0.1° | 0.1° |
| C28 | C29 | C26 | H3 | 179.9° | 179.9° |
| C29 | C28 | C25 | H13 | 179.9° | 180.0° |
| H2 | C20 | C19 | H9 | 0.4° | 0.2° |
| H3 | C26 | C29 | H14 | 0.1° | 0.0° |
| H4 | C1 | C2 | H5 | 0.9° | 0.1° |
| H6 | C11 | C12 | H7 | 0.8° | 0.0° |
| H8 | C18 | C19 | H9 | 1.0° | 0.3° |
| H10 | C23 | H11 | H12 | 120.0° | 119.9° |
