J56
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C14 | doub | 1.36Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C14 | C9 | sing | 1.40Å | 1.40Å | Aromatic |
| BR | C | sing | 1.89Å | 1.90Å | |
| C12 | C11 | doub | 1.37Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.46Å | 1.42Å | Aromatic |
| C9 | C10 | doub | 1.41Å | 1.41Å | Aromatic |
| C17 | C | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C16 | sing | 1.39Å | 1.38Å | Aromatic |
| C8 | N4 | doub | 1.30Å | 1.31Å | Aromatic |
| C | N | sing | 1.32Å | 1.32Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | N3 | sing | 1.37Å | 1.36Å | Aromatic |
| N | C1 | doub | 1.32Å | 1.34Å | Aromatic |
| N4 | N3 | sing | 1.40Å | 1.37Å | Aromatic |
| C15 | C1 | sing | 1.39Å | 1.40Å | Aromatic |
| N3 | C7 | sing | 1.46Å | 1.44Å | |
| C1 | N1 | sing | 1.39Å | 1.40Å | |
| O | C6 | doub | 1.21Å | 1.22Å | |
| C7 | C6 | sing | 1.51Å | 1.53Å | |
| N1 | C2 | sing | 1.35Å | 1.35Å | |
| C6 | N2 | sing | 1.35Å | 1.36Å | |
| O1 | C2 | doub | 1.21Å | 1.23Å | |
| C2 | C3 | sing | 1.51Å | 1.55Å | |
| N2 | C3 | sing | 1.48Å | 1.49Å | |
| N2 | C5 | sing | 1.46Å | 1.47Å | |
| C3 | S | sing | 1.84Å | 1.82Å | |
| C5 | C4 | sing | 1.55Å | 1.50Å | |
| S | C4 | sing | 1.84Å | 1.81Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C16 | H3 | sing | 1.08Å | 1.08Å | |
| C17 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| C13 | H14 | sing | 1.08Å | 1.08Å | |
| C14 | H15 | sing | 1.08Å | 1.08Å | |
| C8 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C13 | C12 | 120.7° | 120.6° |
| C13 | C14 | C9 | 119.5° | 119.7° |
| C14 | C13 | H14 | 119.7° | 119.7° |
| C13 | C14 | H15 | 120.2° | 120.1° |
| C13 | C12 | C11 | 120.8° | 120.8° |
| C13 | C12 | H13 | 119.6° | 119.6° |
| C12 | C13 | H14 | 119.7° | 119.7° |
| C14 | C9 | C8 | 136.4° | 134.0° |
| C14 | C9 | C10 | 119.0° | 119.6° |
| C9 | C14 | H15 | 120.2° | 120.2° |
| BR | C | C17 | 118.6° | 119.6° |
| BR | C | N | 115.6° | 119.6° |
| C12 | C11 | C10 | 118.5° | 119.8° |
| C12 | C11 | H12 | 120.8° | 120.1° |
| C11 | C12 | H13 | 119.6° | 119.5° |
| C8 | C9 | C10 | 104.6° | 106.4° |
| C9 | C8 | N4 | 111.6° | 107.8° |
| C9 | C8 | H16 | 124.2° | 126.1° |
| C9 | C10 | C11 | 121.5° | 119.5° |
| C9 | C10 | N3 | 105.9° | 106.7° |
| C | C17 | C16 | 116.5° | 119.4° |
| C17 | C | N | 125.7° | 120.8° |
| C | C17 | H4 | 121.7° | 120.3° |
| C17 | C16 | C15 | 120.1° | 118.5° |
| C17 | C16 | H3 | 119.9° | 120.8° |
| C16 | C17 | H4 | 121.7° | 120.3° |
| C8 | N4 | N3 | 106.1° | 110.1° |
| N4 | C8 | H16 | 124.2° | 126.1° |
| C | N | C1 | 116.8° | 121.6° |
| C16 | C15 | C1 | 117.8° | 119.1° |
| C16 | C15 | H2 | 121.1° | 120.5° |
| C15 | C16 | H3 | 120.0° | 120.7° |
| C11 | C10 | N3 | 132.6° | 133.8° |
| C10 | C11 | H12 | 120.8° | 120.1° |
| C10 | N3 | N4 | 111.8° | 109.1° |
| C10 | N3 | C7 | 127.7° | 125.5° |
| N | C1 | C15 | 123.0° | 120.6° |
| N | C1 | N1 | 112.5° | 119.7° |
| N4 | N3 | C7 | 120.0° | 125.4° |
| C15 | C1 | N1 | 124.4° | 119.7° |
| C1 | C15 | H2 | 121.1° | 120.4° |
| N3 | C7 | C6 | 117.7° | 109.5° |
| N3 | C7 | H10 | 107.4° | 109.4° |
| N3 | C7 | H11 | 107.4° | 109.5° |
| C1 | N1 | C2 | 127.7° | 120.0° |
| C1 | N1 | H1 | 116.1° | 120.0° |
| O | C6 | C7 | 120.3° | 120.0° |
| O | C6 | N2 | 122.0° | 120.0° |
| C7 | C6 | N2 | 117.7° | 120.0° |
| C6 | C7 | H10 | 107.4° | 109.4° |
| C6 | C7 | H11 | 107.4° | 109.5° |
| N1 | C2 | O1 | 124.5° | 120.0° |
| N1 | C2 | C3 | 114.8° | 120.0° |
| C2 | N1 | H1 | 116.2° | 120.1° |
| C6 | N2 | C3 | 121.1° | 122.4° |
| C6 | N2 | C5 | 126.5° | 122.4° |
| O1 | C2 | C3 | 120.7° | 120.0° |
| C2 | C3 | N2 | 107.7° | 110.8° |
| C2 | C3 | S | 111.1° | 110.8° |
| C2 | C3 | H5 | 111.2° | 110.7° |
| C3 | N2 | C5 | 112.4° | 115.2° |
| N2 | C3 | S | 106.9° | 102.6° |
| N2 | C3 | H5 | 112.0° | 110.9° |
| N2 | C5 | C4 | 109.3° | 113.1° |
| N2 | C5 | H6 | 109.5° | 108.8° |
| N2 | C5 | H7 | 109.5° | 108.8° |
| C3 | S | C4 | 91.4° | 93.9° |
| S | C3 | H5 | 107.9° | 110.8° |
| C5 | C4 | S | 104.2° | 101.4° |
| C4 | C5 | H6 | 109.5° | 108.8° |
| C4 | C5 | H7 | 109.5° | 108.7° |
| C5 | C4 | H8 | 110.8° | 111.0° |
| C5 | C4 | H9 | 110.8° | 111.1° |
| S | C4 | H8 | 110.8° | 111.1° |
| S | C4 | H9 | 110.8° | 111.1° |
| H6 | C5 | H7 | 109.5° | 108.6° |
| H8 | C4 | H9 | 109.5° | 110.9° |
| H10 | C7 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C13 | C12 | H14 | 180.0° | 179.9° |
| C13 | C14 | C9 | H15 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 1.5° | 0.0° |
| C13 | C14 | C9 | C8 | 179.9° | 180.0° |
| C13 | C14 | C9 | C10 | 1.0° | 0.0° |
| C14 | C13 | C12 | H13 | 178.5° | 180.0° |
| C12 | C13 | C14 | C9 | 0.4° | 0.0° |
| C13 | C12 | C11 | H13 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 1.0° | 0.0° |
| C13 | C12 | C11 | H12 | 179.0° | 180.0° |
| C12 | C13 | C14 | H15 | 179.6° | 180.0° |
| C14 | C9 | C8 | C10 | 179.0° | 180.0° |
| C14 | C9 | C8 | N4 | 178.4° | 179.8° |
| C14 | C9 | C10 | C11 | 1.5° | 0.0° |
| C14 | C9 | C10 | N3 | 177.9° | 180.0° |
| C9 | C14 | C13 | H14 | 179.6° | 179.9° |
| C14 | C9 | C8 | H16 | 1.6° | 0.0° |
| BR | C | C17 | N | 178.6° | 179.8° |
| BR | C | C17 | C16 | 178.2° | 180.0° |
| BR | C | N | C1 | 177.4° | 179.7° |
| BR | C | C17 | H4 | 1.8° | 0.2° |
| C12 | C11 | C10 | C9 | 0.5° | 0.0° |
| C12 | C11 | C10 | H12 | 180.0° | 180.0° |
| C12 | C11 | C10 | N3 | 178.7° | 180.0° |
| C11 | C12 | C13 | H14 | 178.5° | 179.9° |
| C9 | C8 | N4 | H16 | 180.0° | 179.8° |
| C8 | C9 | C10 | C11 | 179.3° | 180.0° |
| C8 | C9 | C10 | N3 | 1.3° | 0.0° |
| C9 | C8 | N4 | N3 | 0.4° | 0.4° |
| C8 | C9 | C14 | H15 | 0.1° | 0.0° |
| C10 | C9 | C8 | N4 | 0.6° | 0.3° |
| C9 | C10 | C11 | N3 | 179.2° | 180.0° |
| C9 | C10 | N3 | N4 | 1.6° | 0.2° |
| C9 | C10 | N3 | C7 | 169.9° | 179.9° |
| C9 | C10 | C11 | H12 | 179.5° | 180.0° |
| C10 | C9 | C14 | H15 | 179.0° | 179.9° |
| C10 | C9 | C8 | H16 | 179.4° | 179.9° |
| C | C17 | C16 | H4 | 180.0° | 179.8° |
| C | C17 | C16 | C15 | 0.0° | 0.2° |
| C17 | C | N | C1 | 1.2° | 0.0° |
| C | C17 | C16 | H3 | 180.0° | 179.7° |
| C16 | C17 | C | N | 0.4° | 0.2° |
| C17 | C16 | C15 | H3 | 180.0° | 180.0° |
| C17 | C16 | C15 | C1 | 0.3° | 0.0° |
| C17 | C16 | C15 | H2 | 179.6° | 179.9° |
| C8 | N4 | N3 | C10 | 1.3° | 0.4° |
| C8 | N4 | N3 | C7 | 171.0° | 179.9° |
| C | N | C1 | C15 | 1.6° | 0.3° |
| C | N | C1 | N1 | 175.5° | 180.0° |
| N | C | C17 | H4 | 179.6° | 180.0° |
| C16 | C15 | C1 | N | 1.2° | 0.3° |
| C16 | C15 | C1 | H2 | 180.0° | 180.0° |
| C16 | C15 | C1 | N1 | 175.6° | 180.0° |
| C15 | C16 | C17 | H4 | 180.0° | 180.0° |
| C11 | C10 | N3 | N4 | 179.1° | 179.7° |
| C11 | C10 | N3 | C7 | 9.4° | 0.0° |
| C10 | C11 | C12 | H13 | 179.0° | 180.0° |
| C10 | N3 | N4 | C7 | 172.3° | 179.7° |
| C10 | N3 | C7 | C6 | 85.8° | 90.0° |
| C10 | N3 | C7 | H10 | 153.0° | 30.0° |
| C10 | N3 | C7 | H11 | 35.3° | 150.0° |
| N3 | C10 | C11 | H12 | 1.3° | 0.0° |
| N | C1 | C15 | N1 | 176.8° | 179.7° |
| N | C1 | N1 | C2 | 145.9° | 5.4° |
| N | C1 | N1 | H1 | 34.1° | 174.6° |
| N | C1 | C15 | H2 | 178.8° | 179.7° |
| N4 | N3 | C7 | C6 | 85.1° | 90.4° |
| N4 | N3 | C7 | H10 | 36.1° | 149.7° |
| N4 | N3 | C7 | H11 | 153.7° | 29.7° |
| N3 | N4 | C8 | H16 | 179.6° | 179.8° |
| C15 | C1 | N1 | C2 | 31.2° | 174.9° |
| C15 | C1 | N1 | H1 | 148.8° | 5.2° |
| C1 | C15 | C16 | H3 | 179.6° | 180.0° |
| N3 | C7 | C6 | O | 5.6° | 0.1° |
| N3 | C7 | C6 | H10 | 121.2° | 119.9° |
| N3 | C7 | C6 | H11 | 121.2° | 120.0° |
| N3 | C7 | C6 | N2 | 173.3° | 180.0° |
| N3 | C7 | H10 | H11 | 116.3° | 120.0° |
| C1 | N1 | C2 | H1 | 180.0° | 180.0° |
| C1 | N1 | C2 | O1 | 13.6° | 5.1° |
| C1 | N1 | C2 | C3 | 163.7° | 175.2° |
| N1 | C1 | C15 | H2 | 4.4° | 0.0° |
| O | C6 | C7 | N2 | 178.9° | 179.9° |
| O | C6 | N2 | C3 | 0.2° | 0.0° |
| O | C6 | N2 | C5 | 178.5° | 180.0° |
| O | C6 | C7 | H10 | 115.6° | 120.0° |
| O | C6 | C7 | H11 | 126.8° | 120.0° |
| C7 | C6 | N2 | C3 | 179.0° | 180.0° |
| C7 | C6 | N2 | C5 | 0.4° | 0.0° |
| C6 | C7 | H10 | H11 | 116.3° | 120.0° |
| N1 | C2 | O1 | C3 | 177.1° | 179.8° |
| N1 | C2 | C3 | N2 | 147.6° | 64.9° |
| N1 | C2 | C3 | S | 95.7° | 48.3° |
| N1 | C2 | C3 | H5 | 24.5° | 171.6° |
| C6 | N2 | C3 | C2 | 64.1° | 37.0° |
| C6 | N2 | C3 | C5 | 178.8° | 180.0° |
| C6 | N2 | C3 | S | 176.4° | 155.2° |
| C6 | N2 | C5 | C4 | 156.1° | 178.9° |
| C6 | N2 | C3 | H5 | 58.4° | 86.4° |
| C6 | N2 | C5 | H6 | 83.9° | 60.1° |
| C6 | N2 | C5 | H7 | 36.2° | 58.0° |
| N2 | C6 | C7 | H10 | 65.5° | 60.1° |
| N2 | C6 | C7 | H11 | 52.1° | 60.0° |
| O1 | C2 | C3 | N2 | 29.8° | 115.3° |
| O1 | C2 | C3 | S | 87.0° | 131.5° |
| O1 | C2 | N1 | H1 | 166.4° | 174.9° |
| O1 | C2 | C3 | H5 | 152.9° | 8.2° |
| C2 | C3 | N2 | S | 119.5° | 118.3° |
| C2 | C3 | N2 | H5 | 122.5° | 123.4° |
| C2 | C3 | N2 | C5 | 114.7° | 143.1° |
| C2 | C3 | S | H5 | 122.1° | 123.3° |
| C2 | C3 | S | C4 | 93.2° | 151.7° |
| C3 | C2 | N1 | H1 | 16.3° | 4.9° |
| N2 | C3 | S | H5 | 120.7° | 118.5° |
| C3 | N2 | C5 | C4 | 22.6° | 1.1° |
| N2 | C3 | S | C4 | 24.0° | 33.4° |
| C3 | N2 | C5 | H6 | 97.4° | 119.8° |
| C3 | N2 | C5 | H7 | 142.6° | 122.1° |
| C5 | N2 | C3 | S | 4.8° | 24.8° |
| N2 | C5 | C4 | H6 | 120.0° | 121.0° |
| N2 | C5 | C4 | H7 | 120.0° | 120.9° |
| N2 | C5 | C4 | S | 39.2° | 23.1° |
| C5 | N2 | C3 | H5 | 122.8° | 93.5° |
| N2 | C5 | H6 | H7 | 120.1° | 118.2° |
| N2 | C5 | C4 | H8 | 158.4° | 95.0° |
| N2 | C5 | C4 | H9 | 80.0° | 141.2° |
| C3 | S | C4 | C5 | 36.1° | 32.2° |
| C3 | S | C4 | H8 | 155.3° | 85.8° |
| C3 | S | C4 | H9 | 83.0° | 150.3° |
| C5 | C4 | S | H8 | 119.2° | 118.0° |
| C5 | C4 | S | H9 | 119.1° | 118.1° |
| C4 | C5 | H6 | H7 | 120.1° | 118.2° |
| C5 | C4 | H8 | H9 | 122.4° | 124.0° |
| C4 | S | C3 | H5 | 144.7° | 85.0° |
| S | C4 | C5 | H6 | 80.8° | 144.0° |
| S | C4 | C5 | H7 | 159.2° | 97.9° |
| S | C4 | H8 | H9 | 122.5° | 124.0° |
| H2 | C15 | C16 | H3 | 0.4° | 0.0° |
| H3 | C16 | C17 | H4 | 0.0° | 0.0° |
| H6 | C5 | C4 | H8 | 38.4° | 26.0° |
| H6 | C5 | C4 | H9 | 160.0° | 97.9° |
| H7 | C5 | C4 | H8 | 81.7° | 144.1° |
| H7 | C5 | C4 | H9 | 40.0° | 20.2° |
| H12 | C11 | C12 | H13 | 1.0° | 0.0° |
| H13 | C12 | C13 | H14 | 1.5° | 0.0° |
| H14 | C13 | C14 | H15 | 0.4° | 0.0° |
