J55
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C9 | doub | 1.22Å | 1.24Å | |
| C13 | C14 | doub | 1.37Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.38Å | Aromatic |
| C14 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| BR | C | sing | 1.89Å | 1.91Å | |
| C9 | C8 | sing | 1.47Å | 1.45Å | |
| C9 | N5 | sing | 1.35Å | 1.33Å | |
| C17 | C | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C16 | sing | 1.39Å | 1.38Å | Aromatic |
| C12 | N6 | doub | 1.32Å | 1.34Å | Aromatic |
| C10 | C8 | sing | 1.47Å | 1.44Å | Aromatic |
| C10 | C11 | doub | 1.41Å | 1.41Å | Aromatic |
| C | N | sing | 1.32Å | 1.33Å | Aromatic |
| C8 | N4 | doub | 1.31Å | 1.33Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| N6 | C11 | sing | 1.33Å | 1.34Å | Aromatic |
| C11 | N3 | sing | 1.37Å | 1.35Å | Aromatic |
| N | C1 | doub | 1.32Å | 1.34Å | Aromatic |
| C15 | C1 | sing | 1.39Å | 1.40Å | Aromatic |
| N4 | N3 | sing | 1.28Å | 1.36Å | Aromatic |
| C1 | N1 | sing | 1.39Å | 1.40Å | |
| N3 | C7 | sing | 1.47Å | 1.44Å | |
| O1 | C6 | doub | 1.21Å | 1.22Å | |
| N1 | C2 | sing | 1.35Å | 1.36Å | |
| O2 | C2 | doub | 1.21Å | 1.23Å | |
| C6 | C7 | sing | 1.51Å | 1.53Å | |
| C6 | N2 | sing | 1.35Å | 1.36Å | |
| C2 | C3 | sing | 1.51Å | 1.57Å | |
| N2 | C3 | sing | 1.48Å | 1.50Å | |
| N2 | C5 | sing | 1.45Å | 1.47Å | |
| C3 | S | sing | 1.84Å | 1.82Å | |
| C5 | C4 | sing | 1.54Å | 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 | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| N5 | H15 | sing | 0.97Å | 1.00Å | |
| N5 | H16 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C9 | C8 | 121.0° | 120.0° |
| O | C9 | N5 | 123.2° | 120.0° |
| C14 | C13 | C12 | 119.2° | 119.6° |
| C13 | C14 | C10 | 119.5° | 118.0° |
| C14 | C13 | H13 | 120.4° | 120.2° |
| C13 | C14 | H14 | 120.3° | 121.0° |
| C13 | C12 | N6 | 123.9° | 121.7° |
| C13 | C12 | H12 | 118.0° | 119.2° |
| C12 | C13 | H13 | 120.4° | 120.2° |
| C14 | C10 | C8 | 134.8° | 135.8° |
| C14 | C10 | C11 | 115.6° | 119.7° |
| C10 | C14 | H14 | 120.2° | 121.0° |
| BR | C | C17 | 118.6° | 119.6° |
| BR | C | N | 115.9° | 119.6° |
| C8 | C9 | N5 | 115.8° | 120.0° |
| C9 | C8 | C10 | 128.1° | 126.9° |
| C9 | C8 | N4 | 126.7° | 126.8° |
| C9 | N5 | H15 | 120.0° | 120.0° |
| C9 | N5 | H16 | 120.0° | 120.0° |
| C | C17 | C16 | 116.6° | 119.3° |
| C17 | C | N | 125.5° | 120.8° |
| C | C17 | H4 | 121.7° | 120.4° |
| C17 | C16 | C15 | 120.2° | 118.5° |
| C17 | C16 | H3 | 119.9° | 120.8° |
| C16 | C17 | H4 | 121.7° | 120.3° |
| C12 | N6 | C11 | 115.5° | 121.4° |
| N6 | C12 | H12 | 118.1° | 119.2° |
| C8 | C10 | C11 | 109.7° | 104.5° |
| C10 | C8 | N4 | 105.2° | 106.3° |
| C10 | C11 | N6 | 126.3° | 119.7° |
| C10 | C11 | N3 | 102.4° | 105.8° |
| C | N | C1 | 116.7° | 121.6° |
| C8 | N4 | N3 | 108.9° | 111.9° |
| C16 | C15 | C1 | 118.0° | 119.1° |
| C16 | C15 | H2 | 121.0° | 120.5° |
| C15 | C16 | H3 | 119.9° | 120.7° |
| N6 | C11 | N3 | 131.3° | 134.5° |
| C11 | N3 | N4 | 113.8° | 111.4° |
| C11 | N3 | C7 | 127.4° | 124.3° |
| N | C1 | C15 | 123.0° | 120.6° |
| N | C1 | N1 | 113.5° | 119.7° |
| C15 | C1 | N1 | 123.5° | 119.7° |
| C1 | C15 | H2 | 121.0° | 120.4° |
| N4 | N3 | C7 | 118.7° | 124.3° |
| C1 | N1 | C2 | 128.1° | 119.9° |
| C1 | N1 | H1 | 115.9° | 120.0° |
| N3 | C7 | C6 | 109.1° | 109.5° |
| N3 | C7 | H10 | 109.6° | 109.5° |
| N3 | C7 | H11 | 109.6° | 109.5° |
| O1 | C6 | C7 | 120.9° | 120.0° |
| O1 | C6 | N2 | 121.9° | 120.0° |
| N1 | C2 | O2 | 124.5° | 120.0° |
| N1 | C2 | C3 | 112.5° | 120.0° |
| C2 | N1 | H1 | 116.0° | 120.1° |
| O2 | C2 | C3 | 123.0° | 120.0° |
| C7 | C6 | N2 | 117.2° | 120.0° |
| C6 | C7 | H10 | 109.5° | 109.5° |
| C6 | C7 | H11 | 109.5° | 109.5° |
| C6 | N2 | C3 | 123.8° | 122.4° |
| C6 | N2 | C5 | 124.6° | 122.5° |
| C2 | C3 | N2 | 108.6° | 110.8° |
| C2 | C3 | S | 110.0° | 110.8° |
| C2 | C3 | H5 | 111.3° | 110.7° |
| C3 | N2 | C5 | 111.5° | 115.1° |
| N2 | C3 | S | 106.4° | 102.6° |
| N2 | C3 | H5 | 112.2° | 110.9° |
| N2 | C5 | C4 | 107.8° | 113.2° |
| N2 | C5 | H6 | 109.9° | 108.7° |
| N2 | C5 | H7 | 109.9° | 108.7° |
| C3 | S | C4 | 92.3° | 93.9° |
| S | C3 | H5 | 108.2° | 110.8° |
| C5 | C4 | S | 102.6° | 101.3° |
| C4 | C5 | H6 | 109.9° | 108.8° |
| C4 | C5 | H7 | 109.9° | 108.8° |
| C5 | C4 | H8 | 111.2° | 111.0° |
| C5 | C4 | H9 | 111.1° | 111.1° |
| S | C4 | H8 | 111.2° | 111.1° |
| S | C4 | H9 | 111.1° | 111.1° |
| H6 | C5 | H7 | 109.4° | 108.5° |
| H8 | C4 | H9 | 109.5° | 110.9° |
| H10 | C7 | H11 | 109.5° | 109.5° |
| H15 | N5 | H16 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C9 | C8 | N5 | 179.9° | 179.9° |
| O | C9 | C8 | C10 | 12.2° | 0.0° |
| O | C9 | C8 | N4 | 169.5° | 179.8° |
| O | C9 | N5 | H15 | 0.0° | 179.9° |
| O | C9 | N5 | H16 | 180.0° | 0.1° |
| C14 | C13 | C12 | H13 | 180.0° | 180.0° |
| C13 | C14 | C10 | H14 | 180.0° | 180.0° |
| C14 | C13 | C12 | N6 | 0.8° | 0.0° |
| C13 | C14 | C10 | C8 | 178.4° | 180.0° |
| C13 | C14 | C10 | C11 | 0.6° | 0.1° |
| C14 | C13 | C12 | H12 | 179.2° | 180.0° |
| C12 | C13 | C14 | C10 | 0.2° | 0.0° |
| C13 | C12 | N6 | H12 | 180.0° | 179.9° |
| C13 | C12 | N6 | C11 | 0.5° | 0.0° |
| C12 | C13 | C14 | H14 | 179.8° | 179.9° |
| C14 | C10 | C8 | C9 | 1.1° | 0.0° |
| C14 | C10 | C8 | C11 | 179.1° | 180.0° |
| C14 | C10 | C8 | N4 | 179.7° | 179.8° |
| C14 | C10 | C11 | N6 | 1.0° | 0.1° |
| C14 | C10 | C11 | N3 | 179.8° | 180.0° |
| C10 | C14 | C13 | H13 | 179.8° | 180.0° |
| BR | C | C17 | N | 179.8° | 179.7° |
| BR | C | C17 | C16 | 179.0° | 180.0° |
| BR | C | N | C1 | 180.0° | 179.7° |
| BR | C | C17 | H4 | 1.0° | 0.3° |
| C9 | C8 | C10 | N4 | 178.6° | 179.9° |
| C9 | C8 | C10 | C11 | 178.0° | 179.9° |
| C9 | C8 | N4 | N3 | 178.6° | 179.8° |
| C8 | C9 | N5 | H15 | 179.9° | 0.0° |
| C8 | C9 | N5 | H16 | 0.1° | 180.0° |
| N5 | C9 | C8 | C10 | 168.0° | 179.9° |
| N5 | C9 | C8 | N4 | 10.4° | 0.1° |
| C9 | N5 | H15 | H16 | 180.0° | 180.0° |
| C | C17 | C16 | H4 | 180.0° | 179.7° |
| C | C17 | C16 | C15 | 0.8° | 0.2° |
| C17 | C | N | C1 | 0.2° | 0.0° |
| C | C17 | C16 | H3 | 179.2° | 179.7° |
| C16 | C17 | C | N | 0.9° | 0.3° |
| C17 | C16 | C15 | H3 | 180.0° | 179.9° |
| C17 | C16 | C15 | C1 | 0.3° | 0.1° |
| C17 | C16 | C15 | H2 | 179.8° | 179.9° |
| C12 | N6 | C11 | C10 | 0.4° | 0.1° |
| C12 | N6 | C11 | N3 | 179.4° | 180.0° |
| N6 | C12 | C13 | H13 | 179.2° | 180.0° |
| C8 | C10 | C11 | N6 | 178.3° | 180.0° |
| C8 | C10 | C11 | N3 | 0.9° | 0.0° |
| C10 | C8 | N4 | N3 | 0.0° | 0.3° |
| C8 | C10 | C14 | H14 | 1.6° | 0.0° |
| C11 | C10 | C8 | N4 | 0.6° | 0.2° |
| C10 | C11 | N6 | N3 | 179.0° | 179.9° |
| C10 | C11 | N3 | N4 | 1.0° | 0.2° |
| C10 | C11 | N3 | C7 | 175.7° | 179.9° |
| C11 | C10 | C14 | H14 | 179.4° | 179.9° |
| C | N | C1 | C15 | 1.4° | 0.3° |
| C | N | C1 | N1 | 177.4° | 180.0° |
| N | C | C17 | H4 | 179.1° | 180.0° |
| C8 | N4 | N3 | C11 | 0.6° | 0.3° |
| C8 | N4 | N3 | C7 | 176.3° | 179.9° |
| C16 | C15 | C1 | N | 1.4° | 0.3° |
| C16 | C15 | C1 | H2 | 180.0° | 180.0° |
| C16 | C15 | C1 | N1 | 177.2° | 180.0° |
| C15 | C16 | C17 | H4 | 179.2° | 179.9° |
| N6 | C11 | N3 | N4 | 178.2° | 179.7° |
| N6 | C11 | N3 | C7 | 5.2° | 0.0° |
| C11 | N6 | C12 | H12 | 179.5° | 180.0° |
| C11 | N3 | N4 | C7 | 176.9° | 179.8° |
| C11 | N3 | C7 | C6 | 90.5° | 90.0° |
| C11 | N3 | C7 | H10 | 149.6° | 30.0° |
| C11 | N3 | C7 | H11 | 29.5° | 150.1° |
| N | C1 | C15 | N1 | 178.6° | 179.7° |
| N | C1 | N1 | C2 | 152.5° | 5.4° |
| N | C1 | N1 | H1 | 27.5° | 174.6° |
| N | C1 | C15 | H2 | 178.6° | 179.7° |
| C15 | C1 | N1 | C2 | 26.3° | 174.9° |
| C15 | C1 | N1 | H1 | 153.7° | 5.1° |
| C1 | C15 | C16 | H3 | 179.7° | 180.0° |
| N4 | N3 | C7 | C6 | 86.0° | 90.3° |
| N4 | N3 | C7 | H10 | 33.9° | 149.7° |
| N4 | N3 | C7 | H11 | 154.1° | 29.7° |
| C1 | N1 | C2 | H1 | 180.0° | 179.9° |
| C1 | N1 | C2 | O2 | 6.6° | 5.1° |
| C1 | N1 | C2 | C3 | 172.4° | 175.2° |
| N1 | C1 | C15 | H2 | 2.7° | 0.0° |
| N3 | C7 | C6 | O1 | 0.5° | 0.0° |
| N3 | C7 | C6 | H10 | 120.0° | 120.0° |
| N3 | C7 | C6 | H11 | 119.9° | 120.0° |
| N3 | C7 | C6 | N2 | 178.8° | 180.0° |
| N3 | C7 | H10 | H11 | 120.2° | 120.0° |
| O1 | C6 | C7 | N2 | 179.3° | 180.0° |
| O1 | C6 | N2 | C3 | 8.6° | 0.1° |
| O1 | C6 | N2 | C5 | 175.4° | 180.0° |
| O1 | C6 | C7 | H10 | 120.5° | 120.0° |
| O1 | C6 | C7 | H11 | 119.4° | 120.0° |
| N1 | C2 | O2 | C3 | 178.9° | 179.8° |
| N1 | C2 | C3 | N2 | 142.3° | 64.9° |
| N1 | C2 | C3 | S | 101.6° | 48.3° |
| N1 | C2 | C3 | H5 | 18.3° | 171.6° |
| O2 | C2 | C3 | N2 | 36.7° | 115.3° |
| O2 | C2 | C3 | S | 79.4° | 131.5° |
| O2 | C2 | N1 | H1 | 173.4° | 175.0° |
| O2 | C2 | C3 | H5 | 160.7° | 8.2° |
| C7 | C6 | N2 | C3 | 172.1° | 180.0° |
| C7 | C6 | N2 | C5 | 3.9° | 0.1° |
| C6 | C7 | H10 | H11 | 120.1° | 120.0° |
| C6 | N2 | C3 | C2 | 52.8° | 37.0° |
| C6 | N2 | C3 | C5 | 176.5° | 179.9° |
| C6 | N2 | C3 | S | 171.2° | 155.2° |
| C6 | N2 | C5 | C4 | 142.6° | 179.0° |
| C6 | N2 | C3 | H5 | 70.7° | 86.3° |
| C6 | N2 | C5 | H6 | 97.6° | 60.0° |
| C6 | N2 | C5 | H7 | 22.9° | 58.0° |
| N2 | C6 | C7 | H10 | 58.8° | 60.0° |
| N2 | C6 | C7 | H11 | 61.3° | 60.1° |
| C2 | C3 | N2 | S | 118.4° | 118.3° |
| C2 | C3 | N2 | H5 | 123.5° | 123.3° |
| C2 | C3 | N2 | C5 | 123.7° | 143.1° |
| C2 | C3 | S | H5 | 121.8° | 123.2° |
| C2 | C3 | S | C4 | 98.6° | 151.7° |
| C3 | C2 | N1 | H1 | 7.6° | 4.8° |
| N2 | C3 | S | H5 | 120.8° | 118.5° |
| C3 | N2 | C5 | C4 | 33.8° | 1.1° |
| N2 | C3 | S | C4 | 18.8° | 33.5° |
| C3 | N2 | C5 | H6 | 86.0° | 119.9° |
| C3 | N2 | C5 | H7 | 153.5° | 122.1° |
| C5 | N2 | C3 | S | 5.3° | 24.8° |
| N2 | C5 | C4 | H6 | 119.7° | 121.0° |
| N2 | C5 | C4 | H7 | 119.8° | 120.9° |
| N2 | C5 | C4 | S | 45.7° | 23.1° |
| C5 | N2 | C3 | H5 | 112.8° | 93.6° |
| N2 | C5 | H6 | H7 | 120.8° | 118.1° |
| N2 | C5 | C4 | H8 | 164.6° | 95.0° |
| N2 | C5 | C4 | H9 | 73.2° | 141.2° |
| C3 | S | C4 | C5 | 36.9° | 32.3° |
| C3 | S | C4 | H8 | 155.8° | 85.8° |
| C3 | S | C4 | H9 | 82.0° | 150.3° |
| C5 | C4 | S | H8 | 118.9° | 118.0° |
| C5 | C4 | S | H9 | 118.9° | 118.1° |
| C4 | C5 | H6 | H7 | 120.8° | 118.2° |
| C5 | C4 | H8 | H9 | 123.2° | 124.0° |
| C4 | S | C3 | H5 | 139.6° | 85.0° |
| S | C4 | C5 | H6 | 74.0° | 144.1° |
| S | C4 | C5 | H7 | 165.5° | 97.9° |
| S | C4 | H8 | H9 | 123.2° | 124.1° |
| H2 | C15 | C16 | H3 | 0.2° | 0.1° |
| H3 | C16 | C17 | H4 | 0.8° | 0.1° |
| H6 | C5 | C4 | H8 | 44.9° | 26.0° |
| H6 | C5 | C4 | H9 | 167.1° | 97.8° |
| H7 | C5 | C4 | H8 | 75.6° | 144.1° |
| H7 | C5 | C4 | H9 | 46.6° | 20.2° |
| H12 | C12 | C13 | H13 | 0.8° | 0.1° |
| H13 | C13 | C14 | H14 | 0.2° | 0.0° |
