5J6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O21 | C20 | doub | 1.22Å | 1.22Å | |
| C23 | O22 | sing | 1.45Å | 1.43Å | |
| C14 | C13 | sing | 1.53Å | 1.54Å | |
| C14 | N9 | sing | 1.47Å | 1.46Å | |
| C1 | N9 | sing | 1.47Å | 1.46Å | |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C20 | O22 | sing | 1.35Å | 1.41Å | |
| C20 | C7 | sing | 1.47Å | 1.46Å | |
| C13 | O12 | sing | 1.43Å | 1.45Å | |
| N9 | C10 | sing | 1.47Å | 1.47Å | |
| C2 | C7 | doub | 1.40Å | 1.48Å | Aromatic |
| C2 | N3 | sing | 1.32Å | 1.31Å | Aromatic |
| C7 | C6 | sing | 1.41Å | 1.49Å | Aromatic |
| O12 | C11 | sing | 1.43Å | 1.45Å | |
| N3 | C4 | doub | 1.33Å | 1.36Å | Aromatic |
| C10 | C11 | sing | 1.53Å | 1.51Å | |
| C6 | N5 | doub | 1.33Å | 1.45Å | Aromatic |
| C6 | C24 | sing | 1.48Å | 1.50Å | |
| BR1 | C25 | sing | 1.89Å | 1.87Å | |
| C4 | N5 | sing | 1.33Å | 1.42Å | Aromatic |
| C4 | C15 | sing | 1.48Å | 1.48Å | |
| C24 | C25 | doub | 1.40Å | 1.39Å | Aromatic |
| C24 | C29 | sing | 1.40Å | 1.40Å | Aromatic |
| N16 | C15 | doub | 1.30Å | 1.36Å | Aromatic |
| N16 | C17 | sing | 1.31Å | 1.35Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.41Å | Aromatic |
| C15 | S19 | sing | 1.76Å | 1.73Å | Aromatic |
| C29 | C28 | doub | 1.38Å | 1.41Å | Aromatic |
| C17 | C18 | doub | 1.34Å | 1.40Å | Aromatic |
| C26 | C27 | doub | 1.39Å | 1.37Å | Aromatic |
| S19 | C18 | sing | 1.71Å | 1.71Å | Aromatic |
| C28 | C27 | sing | 1.39Å | 1.41Å | Aromatic |
| C27 | F1 | sing | 1.35Å | 1.33Å | |
| C26 | H1 | sing | 1.08Å | 1.08Å | |
| C28 | H2 | sing | 1.08Å | 1.08Å | |
| C29 | H3 | sing | 1.08Å | 1.08Å | |
| C18 | H4 | sing | 1.08Å | 1.08Å | |
| C17 | H5 | sing | 1.08Å | 1.08Å | |
| C23 | H6 | sing | 1.09Å | 1.10Å | |
| C23 | H7 | sing | 1.09Å | 1.10Å | |
| C23 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C10 | H18 | sing | 1.09Å | 1.10Å | |
| C10 | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O21 | C20 | O22 | 120.0° | 120.0° |
| O21 | C20 | C7 | 124.4° | 120.0° |
| C23 | O22 | C20 | 118.2° | 117.0° |
| O22 | C23 | H6 | 109.5° | 109.5° |
| O22 | C23 | H7 | 109.5° | 109.5° |
| O22 | C23 | H8 | 109.5° | 109.5° |
| C13 | C14 | N9 | 108.9° | 109.3° |
| C14 | C13 | O12 | 110.2° | 109.2° |
| C13 | C14 | H12 | 109.6° | 109.5° |
| C13 | C14 | H13 | 109.6° | 109.5° |
| C14 | C13 | H14 | 109.3° | 109.5° |
| C14 | C13 | H15 | 109.3° | 109.6° |
| C14 | N9 | C1 | 110.7° | 111.0° |
| C14 | N9 | C10 | 111.4° | 110.8° |
| N9 | C14 | H12 | 109.6° | 109.6° |
| N9 | C14 | H13 | 109.6° | 109.5° |
| N9 | C1 | C2 | 109.5° | 109.5° |
| C1 | N9 | C10 | 110.5° | 111.0° |
| N9 | C1 | H9 | 109.5° | 109.5° |
| N9 | C1 | H10 | 109.5° | 109.4° |
| C1 | C2 | C7 | 123.0° | 120.4° |
| C1 | C2 | N3 | 119.4° | 120.5° |
| C2 | C1 | H9 | 109.5° | 109.5° |
| C2 | C1 | H10 | 109.5° | 109.4° |
| O22 | C20 | C7 | 115.5° | 120.0° |
| C20 | C7 | C2 | 120.9° | 120.9° |
| C20 | C7 | C6 | 117.3° | 120.9° |
| C13 | O12 | C11 | 112.6° | 113.8° |
| O12 | C13 | H14 | 109.3° | 109.5° |
| O12 | C13 | H15 | 109.3° | 109.5° |
| N9 | C10 | C11 | 106.7° | 109.3° |
| N9 | C10 | H18 | 110.1° | 109.5° |
| N9 | C10 | H19 | 110.2° | 109.5° |
| C7 | C2 | N3 | 117.6° | 119.1° |
| C2 | C7 | C6 | 121.7° | 118.2° |
| C2 | N3 | C4 | 123.7° | 121.1° |
| C7 | C6 | N5 | 114.2° | 118.8° |
| C7 | C6 | C24 | 109.7° | 120.6° |
| O12 | C11 | C10 | 112.5° | 109.2° |
| O12 | C11 | H16 | 108.7° | 109.5° |
| O12 | C11 | H17 | 108.7° | 109.5° |
| N3 | C4 | N5 | 123.2° | 122.0° |
| N3 | C4 | C15 | 115.9° | 118.9° |
| C10 | C11 | H16 | 108.7° | 109.6° |
| C10 | C11 | H17 | 108.7° | 109.6° |
| C11 | C10 | H18 | 110.2° | 109.5° |
| C11 | C10 | H19 | 110.2° | 109.5° |
| N5 | C6 | C24 | 102.1° | 120.6° |
| C6 | N5 | C4 | 119.2° | 120.7° |
| C6 | C24 | C25 | 122.5° | 120.1° |
| C6 | C24 | C29 | 119.1° | 120.1° |
| BR1 | C25 | C24 | 121.1° | 120.1° |
| BR1 | C25 | C26 | 117.9° | 120.1° |
| N5 | C4 | C15 | 120.9° | 119.0° |
| C4 | C15 | N16 | 124.6° | 125.6° |
| C4 | C15 | S19 | 122.8° | 125.5° |
| C25 | C24 | C29 | 118.3° | 119.8° |
| C24 | C25 | C26 | 121.0° | 119.8° |
| C24 | C29 | C28 | 120.9° | 119.9° |
| C24 | C29 | H3 | 119.6° | 120.1° |
| C15 | N16 | C17 | 112.5° | 115.8° |
| N16 | C15 | S19 | 112.4° | 108.9° |
| N16 | C17 | C18 | 113.8° | 115.8° |
| N16 | C17 | H5 | 123.1° | 122.1° |
| C25 | C26 | C27 | 120.4° | 120.1° |
| C25 | C26 | H1 | 119.8° | 119.9° |
| C15 | S19 | C18 | 90.4° | 90.3° |
| C29 | C28 | C27 | 119.3° | 120.1° |
| C29 | C28 | H2 | 120.3° | 119.9° |
| C28 | C29 | H3 | 119.6° | 120.0° |
| C17 | C18 | S19 | 110.9° | 109.1° |
| C17 | C18 | H4 | 124.6° | 125.4° |
| C18 | C17 | H5 | 123.1° | 122.1° |
| C26 | C27 | C28 | 120.0° | 120.3° |
| C26 | C27 | F1 | 119.3° | 119.9° |
| C27 | C26 | H1 | 119.8° | 120.0° |
| S19 | C18 | H4 | 124.5° | 125.5° |
| C28 | C27 | F1 | 120.7° | 119.9° |
| C27 | C28 | H2 | 120.4° | 119.9° |
| H6 | C23 | H7 | 109.5° | 109.4° |
| H6 | C23 | H8 | 109.4° | 109.5° |
| H7 | C23 | H8 | 109.5° | 109.5° |
| H9 | C1 | H10 | 109.4° | 109.5° |
| H12 | C14 | H13 | 109.5° | 109.5° |
| H14 | C13 | H15 | 109.5° | 109.6° |
| H16 | C11 | H17 | 109.5° | 109.5° |
| H18 | C10 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O21 | C20 | O22 | C23 | 15.7° | 0.0° |
| O21 | C20 | O22 | C7 | 175.8° | 180.0° |
| O21 | C20 | C7 | C2 | 11.3° | 89.5° |
| O21 | C20 | C7 | C6 | 166.3° | 90.0° |
| C23 | O22 | C20 | C7 | 160.0° | 180.0° |
| O22 | C23 | H6 | H7 | 120.0° | 120.0° |
| O22 | C23 | H6 | H8 | 120.0° | 120.0° |
| O22 | C23 | H7 | H8 | 120.0° | 120.0° |
| C13 | C14 | N9 | H12 | 119.9° | 120.0° |
| C13 | C14 | N9 | H13 | 119.9° | 119.9° |
| C13 | C14 | N9 | C1 | 175.2° | 177.6° |
| C14 | C13 | O12 | H14 | 120.1° | 119.8° |
| C14 | C13 | O12 | H15 | 120.1° | 120.0° |
| C13 | C14 | N9 | C10 | 61.4° | 58.6° |
| C14 | C13 | O12 | C11 | 53.9° | 58.6° |
| C13 | C14 | H12 | H13 | 120.2° | 120.0° |
| C14 | C13 | H14 | H15 | 119.7° | 120.1° |
| C14 | N9 | C1 | C10 | 123.9° | 123.6° |
| C14 | N9 | C1 | C2 | 165.0° | 66.4° |
| N9 | C14 | C13 | O12 | 56.0° | 56.8° |
| C14 | N9 | C10 | C11 | 60.9° | 58.7° |
| C14 | N9 | C1 | H9 | 75.0° | 53.7° |
| C14 | N9 | C1 | H10 | 45.0° | 173.7° |
| N9 | C14 | H12 | H13 | 120.3° | 120.1° |
| N9 | C14 | C13 | H14 | 64.1° | 63.1° |
| N9 | C14 | C13 | H15 | 176.1° | 176.8° |
| C14 | N9 | C10 | H18 | 58.6° | 61.3° |
| C14 | N9 | C10 | H19 | 179.5° | 178.5° |
| N9 | C1 | C2 | H9 | 120.0° | 120.0° |
| N9 | C1 | C2 | H10 | 120.0° | 120.0° |
| N9 | C1 | C2 | C7 | 153.3° | 90.0° |
| N9 | C1 | C2 | N3 | 24.0° | 90.5° |
| C1 | N9 | C10 | C11 | 175.6° | 177.6° |
| N9 | C1 | H9 | H10 | 120.0° | 120.0° |
| C1 | N9 | C14 | H12 | 64.9° | 57.6° |
| C1 | N9 | C14 | H13 | 55.3° | 62.5° |
| C1 | N9 | C10 | H18 | 64.9° | 62.4° |
| C1 | N9 | C10 | H19 | 56.0° | 57.7° |
| C1 | C2 | C7 | C20 | 4.3° | 0.4° |
| C2 | C1 | N9 | C10 | 71.1° | 170.0° |
| C1 | C2 | C7 | N3 | 177.3° | 179.6° |
| C1 | C2 | C7 | C6 | 178.2° | 180.0° |
| C1 | C2 | N3 | C4 | 177.2° | 179.8° |
| C2 | C1 | H9 | H10 | 120.0° | 120.0° |
| O22 | C20 | C7 | C2 | 173.1° | 90.5° |
| O22 | C20 | C7 | C6 | 9.3° | 90.0° |
| C20 | O22 | C23 | H6 | 180.0° | 180.0° |
| C20 | O22 | C23 | H7 | 60.0° | 60.0° |
| C20 | O22 | C23 | H8 | 60.0° | 60.0° |
| C20 | C7 | C2 | C6 | 177.5° | 179.5° |
| C20 | C7 | C2 | N3 | 178.4° | 180.0° |
| C20 | C7 | C6 | N5 | 173.0° | 180.0° |
| C20 | C7 | C6 | C24 | 73.1° | 0.3° |
| C13 | O12 | C11 | C10 | 56.0° | 58.7° |
| O12 | C13 | C14 | H12 | 64.0° | 176.8° |
| O12 | C13 | C14 | H13 | 175.9° | 63.2° |
| O12 | C13 | H14 | H15 | 119.7° | 120.1° |
| C13 | O12 | C11 | H16 | 64.4° | 61.3° |
| C13 | O12 | C11 | H17 | 176.5° | 178.6° |
| N9 | C10 | C11 | O12 | 57.2° | 56.9° |
| N9 | C10 | C11 | H18 | 119.5° | 120.0° |
| N9 | C10 | C11 | H19 | 119.6° | 119.9° |
| C10 | N9 | C1 | H9 | 48.9° | 70.0° |
| C10 | N9 | C1 | H10 | 168.9° | 50.1° |
| C10 | N9 | C14 | H12 | 58.5° | 178.6° |
| C10 | N9 | C14 | H13 | 178.8° | 61.3° |
| N9 | C10 | C11 | H16 | 63.2° | 63.0° |
| N9 | C10 | C11 | H17 | 177.7° | 176.8° |
| N9 | C10 | H18 | H19 | 121.3° | 120.1° |
| C7 | C2 | N3 | C4 | 5.4° | 0.2° |
| C2 | C7 | C6 | N5 | 4.6° | 0.4° |
| C2 | C7 | C6 | C24 | 109.3° | 179.8° |
| C7 | C2 | C1 | H9 | 33.2° | 150.0° |
| C7 | C2 | C1 | H10 | 86.7° | 30.0° |
| N3 | C2 | C7 | C6 | 0.9° | 0.4° |
| C2 | N3 | C4 | N5 | 4.0° | 0.1° |
| C2 | N3 | C4 | C15 | 179.6° | 179.9° |
| N3 | C2 | C1 | H9 | 144.0° | 29.6° |
| N3 | C2 | C1 | H10 | 96.0° | 149.6° |
| C7 | C6 | N5 | C24 | 118.3° | 179.8° |
| C7 | C6 | N5 | C4 | 6.0° | 0.2° |
| C7 | C6 | C24 | C25 | 125.8° | 126.1° |
| C7 | C6 | C24 | C29 | 58.7° | 54.2° |
| O12 | C11 | C10 | H16 | 120.4° | 119.9° |
| O12 | C11 | C10 | H17 | 120.5° | 119.9° |
| C11 | O12 | C13 | H14 | 66.2° | 61.2° |
| C11 | O12 | C13 | H15 | 174.0° | 178.6° |
| O12 | C11 | H16 | H17 | 118.6° | 120.1° |
| O12 | C11 | C10 | H18 | 62.3° | 63.1° |
| O12 | C11 | C10 | H19 | 176.8° | 176.8° |
| N3 | C4 | N5 | C6 | 2.3° | 0.1° |
| N3 | C4 | N5 | C15 | 176.3° | 180.0° |
| N3 | C4 | C15 | N16 | 13.0° | 0.3° |
| N3 | C4 | C15 | S19 | 161.3° | 180.0° |
| C10 | C11 | H16 | H17 | 118.6° | 120.2° |
| C11 | C10 | H18 | H19 | 121.3° | 120.1° |
| C6 | N5 | C4 | C15 | 173.9° | 180.0° |
| N5 | C6 | C24 | C25 | 112.7° | 54.1° |
| N5 | C6 | C24 | C29 | 62.7° | 125.6° |
| C6 | C24 | C25 | BR1 | 2.0° | 0.0° |
| C24 | C6 | N5 | C4 | 112.3° | 180.0° |
| C6 | C24 | C25 | C29 | 175.5° | 179.7° |
| C6 | C24 | C25 | C26 | 179.2° | 180.0° |
| C6 | C24 | C29 | C28 | 178.7° | 180.0° |
| C6 | C24 | C29 | H3 | 1.3° | 0.0° |
| BR1 | C25 | C24 | C26 | 178.8° | 180.0° |
| BR1 | C25 | C24 | C29 | 177.6° | 179.7° |
| BR1 | C25 | C26 | C27 | 178.8° | 180.0° |
| BR1 | C25 | C26 | H1 | 1.2° | 0.1° |
| N5 | C4 | C15 | N16 | 170.5° | 179.7° |
| N5 | C4 | C15 | S19 | 15.3° | 0.0° |
| C4 | C15 | N16 | S19 | 174.8° | 179.7° |
| C4 | C15 | N16 | C17 | 175.5° | 179.8° |
| C4 | C15 | S19 | C18 | 175.4° | 180.0° |
| C25 | C24 | C29 | C28 | 3.0° | 0.2° |
| C24 | C25 | C26 | C27 | 2.3° | 0.0° |
| C24 | C25 | C26 | H1 | 177.7° | 179.9° |
| C25 | C24 | C29 | H3 | 177.0° | 179.8° |
| C29 | C24 | C25 | C26 | 3.6° | 0.3° |
| C24 | C29 | C28 | H3 | 180.0° | 180.0° |
| C24 | C29 | C28 | C27 | 1.1° | 0.0° |
| C24 | C29 | C28 | H2 | 178.9° | 180.0° |
| C15 | N16 | C17 | C18 | 0.6° | 0.5° |
| N16 | C15 | S19 | C18 | 0.5° | 0.3° |
| C15 | N16 | C17 | H5 | 179.4° | 179.8° |
| C17 | N16 | C15 | S19 | 0.7° | 0.4° |
| N16 | C17 | C18 | H5 | 180.0° | 179.8° |
| N16 | C17 | C18 | S19 | 0.3° | 0.2° |
| N16 | C17 | C18 | H4 | 179.7° | 179.8° |
| C25 | C26 | C27 | H1 | 180.0° | 179.9° |
| C25 | C26 | C27 | C28 | 0.3° | 0.3° |
| C25 | C26 | C27 | F1 | 177.2° | 180.0° |
| C15 | S19 | C18 | C17 | 0.1° | 0.0° |
| C15 | S19 | C18 | H4 | 179.9° | 180.0° |
| C29 | C28 | C27 | C26 | 0.3° | 0.3° |
| C29 | C28 | C27 | H2 | 180.0° | 179.9° |
| C29 | C28 | C27 | F1 | 177.8° | 180.0° |
| C17 | C18 | S19 | H4 | 180.0° | 180.0° |
| C26 | C27 | C28 | F1 | 177.5° | 179.7° |
| C26 | C27 | C28 | H2 | 179.7° | 179.8° |
| S19 | C18 | C17 | H5 | 179.8° | 180.0° |
| C28 | C27 | C26 | H1 | 179.7° | 179.8° |
| C27 | C28 | C29 | H3 | 178.9° | 180.0° |
| F1 | C27 | C26 | H1 | 2.8° | 0.1° |
| F1 | C27 | C28 | H2 | 2.2° | 0.1° |
| H2 | C28 | C29 | H3 | 1.0° | 0.0° |
| H4 | C18 | C17 | H5 | 0.2° | 0.0° |
| H6 | C23 | H7 | H8 | 120.0° | 120.0° |
| H12 | C14 | C13 | H14 | 175.9° | 56.9° |
| H12 | C14 | C13 | H15 | 56.2° | 63.2° |
| H13 | C14 | C13 | H14 | 55.7° | 177.0° |
| H13 | C14 | C13 | H15 | 64.0° | 56.8° |
| H16 | C11 | C10 | H18 | 177.2° | 177.0° |
| H16 | C11 | C10 | H19 | 56.4° | 56.9° |
| H17 | C11 | C10 | H18 | 58.1° | 56.8° |
| H17 | C11 | C10 | H19 | 62.7° | 63.3° |
