X29
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O18 | C12 | sing | 1.36Å | 1.38Å | |
| N07 | N08 | sing | 1.29Å | 1.33Å | Aromatic |
| N07 | C06 | doub | 1.32Å | 1.37Å | Aromatic |
| N08 | C09 | doub | 1.32Å | 1.33Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.40Å | 1.38Å | Aromatic |
| C06 | C03 | sing | 1.41Å | 1.41Å | Aromatic |
| C06 | N05 | sing | 1.37Å | 1.36Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C09 | C11 | sing | 1.48Å | 1.48Å | |
| C09 | N05 | sing | 1.37Å | 1.41Å | Aromatic |
| C03 | C02 | doub | 1.36Å | 1.40Å | Aromatic |
| C11 | C16 | doub | 1.40Å | 1.39Å | Aromatic |
| N05 | C04 | sing | 1.36Å | 1.36Å | Aromatic |
| C02 | C01 | sing | 1.41Å | 1.41Å | Aromatic |
| C04 | C01 | doub | 1.35Å | 1.39Å | Aromatic |
| C14 | O17 | sing | 1.36Å | 1.37Å | |
| C14 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C01 | BR1 | sing | 1.89Å | 1.92Å | |
| C16 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | CL1 | sing | 1.74Å | 1.74Å | |
| C02 | H1 | sing | 1.08Å | 1.08Å | |
| C03 | H2 | sing | 1.08Å | 1.08Å | |
| C04 | H3 | sing | 1.08Å | 1.08Å | |
| C13 | H4 | sing | 1.08Å | 1.08Å | |
| C16 | H5 | sing | 1.08Å | 1.08Å | |
| O17 | H6 | sing | 0.97Å | 0.95Å | |
| O18 | H7 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O18 | C12 | C13 | 118.4° | 120.1° |
| O18 | C12 | C11 | 122.3° | 120.1° |
| C12 | O18 | H7 | 109.5° | 114.0° |
| N08 | N07 | C06 | 107.9° | 109.8° |
| N07 | N08 | C09 | 110.3° | 110.2° |
| N07 | C06 | C03 | 130.8° | 133.4° |
| N07 | C06 | N05 | 108.1° | 107.0° |
| N08 | C09 | C11 | 124.9° | 126.4° |
| N08 | C09 | N05 | 107.0° | 107.2° |
| C13 | C12 | C11 | 119.2° | 119.8° |
| C12 | C13 | C14 | 119.3° | 120.0° |
| C12 | C13 | H4 | 120.4° | 120.0° |
| C12 | C11 | C09 | 123.5° | 120.1° |
| C12 | C11 | C16 | 121.0° | 119.8° |
| C03 | C06 | N05 | 121.1° | 119.7° |
| C06 | C03 | C02 | 119.1° | 119.3° |
| C06 | C03 | H2 | 120.4° | 120.3° |
| C06 | N05 | C09 | 106.6° | 105.9° |
| C06 | N05 | C04 | 122.1° | 120.5° |
| C13 | C14 | O17 | 118.8° | 119.9° |
| C13 | C14 | C15 | 121.3° | 120.3° |
| C14 | C13 | H4 | 120.4° | 120.0° |
| C11 | C09 | N05 | 127.5° | 126.4° |
| C09 | C11 | C16 | 114.7° | 120.1° |
| C09 | N05 | C04 | 131.2° | 133.7° |
| C03 | C02 | C01 | 117.0° | 119.7° |
| C03 | C02 | H1 | 121.5° | 120.1° |
| C02 | C03 | H2 | 120.4° | 120.4° |
| C11 | C16 | C15 | 120.0° | 120.0° |
| C11 | C16 | H5 | 120.0° | 120.0° |
| N05 | C04 | C01 | 117.6° | 120.5° |
| N05 | C04 | H3 | 121.2° | 119.7° |
| C02 | C01 | C04 | 123.1° | 120.3° |
| C02 | C01 | BR1 | 120.0° | 119.8° |
| C01 | C02 | H1 | 121.5° | 120.2° |
| C04 | C01 | BR1 | 116.9° | 119.9° |
| C01 | C04 | H3 | 121.2° | 119.7° |
| O17 | C14 | C15 | 119.9° | 119.9° |
| C14 | O17 | H6 | 109.5° | 114.0° |
| C14 | C15 | C16 | 119.0° | 120.1° |
| C14 | C15 | CL1 | 120.8° | 119.9° |
| C16 | C15 | CL1 | 120.2° | 119.9° |
| C15 | C16 | H5 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O18 | C12 | C13 | C11 | 176.4° | 180.0° |
| O18 | C12 | C13 | C14 | 178.3° | 180.0° |
| O18 | C12 | C11 | C09 | 8.9° | 0.0° |
| O18 | C12 | C11 | C16 | 178.4° | 179.7° |
| O18 | C12 | C13 | H4 | 1.7° | 0.1° |
| N08 | N07 | C06 | C03 | 179.9° | 180.0° |
| N08 | N07 | C06 | N05 | 0.5° | 0.3° |
| N07 | N08 | C09 | C11 | 173.6° | 180.0° |
| N07 | N08 | C09 | N05 | 1.9° | 0.6° |
| C06 | N07 | N08 | C09 | 1.5° | 0.6° |
| N07 | C06 | C03 | N05 | 179.3° | 179.7° |
| N07 | C06 | N05 | C09 | 0.6° | 0.1° |
| N07 | C06 | C03 | C02 | 179.6° | 180.0° |
| N07 | C06 | N05 | C04 | 179.7° | 179.9° |
| N07 | C06 | C03 | H2 | 0.4° | 0.1° |
| N08 | C09 | C11 | C12 | 79.4° | 46.5° |
| N08 | C09 | N05 | C06 | 1.5° | 0.4° |
| N08 | C09 | C11 | N05 | 170.0° | 179.3° |
| N08 | C09 | C11 | C16 | 90.8° | 133.2° |
| N08 | C09 | N05 | C04 | 179.5° | 179.6° |
| C12 | C13 | C14 | H4 | 180.0° | 179.9° |
| C13 | C12 | C11 | C09 | 174.9° | 179.9° |
| C13 | C12 | C11 | C16 | 5.3° | 0.3° |
| C12 | C13 | C14 | O17 | 178.1° | 179.9° |
| C12 | C13 | C14 | C15 | 1.3° | 0.1° |
| C13 | C12 | O18 | H7 | 180.0° | 90.1° |
| C11 | C12 | C13 | C14 | 1.9° | 0.1° |
| C12 | C11 | C09 | C16 | 170.1° | 179.7° |
| C12 | C11 | C09 | N05 | 110.6° | 132.8° |
| C12 | C11 | C16 | C15 | 5.5° | 0.6° |
| C11 | C12 | C13 | H4 | 178.1° | 179.9° |
| C12 | C11 | C16 | H5 | 174.5° | 179.7° |
| C11 | C12 | O18 | H7 | 3.7° | 90.0° |
| C03 | C06 | N05 | C09 | 178.9° | 179.7° |
| C06 | C03 | C02 | H2 | 180.0° | 179.9° |
| C03 | C06 | N05 | C04 | 0.3° | 0.4° |
| C06 | C03 | C02 | C01 | 0.3° | 0.0° |
| C06 | C03 | C02 | H1 | 179.7° | 180.0° |
| C06 | N05 | C09 | C11 | 172.9° | 179.8° |
| C06 | N05 | C09 | C04 | 179.0° | 180.0° |
| N05 | C06 | C03 | C02 | 0.3° | 0.3° |
| C06 | N05 | C04 | C01 | 0.3° | 0.1° |
| N05 | C06 | C03 | H2 | 179.7° | 179.7° |
| C06 | N05 | C04 | H3 | 179.7° | 180.0° |
| C13 | C14 | O17 | C15 | 176.9° | 180.0° |
| C13 | C14 | C15 | C16 | 1.1° | 0.3° |
| C13 | C14 | C15 | CL1 | 179.1° | 180.0° |
| C13 | C14 | O17 | H6 | 180.0° | 90.0° |
| C11 | C09 | N05 | C04 | 8.0° | 0.1° |
| C09 | C11 | C16 | C15 | 175.9° | 179.7° |
| C09 | C11 | C16 | H5 | 4.0° | 0.0° |
| N05 | C09 | C11 | C16 | 79.2° | 47.5° |
| C09 | N05 | C04 | C01 | 178.6° | 180.0° |
| C09 | N05 | C04 | H3 | 1.4° | 0.0° |
| C03 | C02 | C01 | H1 | 180.0° | 180.0° |
| C03 | C02 | C01 | C04 | 0.4° | 0.3° |
| C03 | C02 | C01 | BR1 | 178.9° | 180.0° |
| C11 | C16 | C15 | C14 | 2.3° | 0.6° |
| C11 | C16 | C15 | H5 | 180.0° | 179.7° |
| C11 | C16 | C15 | CL1 | 175.7° | 179.7° |
| N05 | C04 | C01 | C02 | 0.3° | 0.2° |
| N05 | C04 | C01 | H3 | 180.0° | 180.0° |
| N05 | C04 | C01 | BR1 | 179.0° | 179.9° |
| C02 | C01 | C04 | BR1 | 179.3° | 179.7° |
| C01 | C02 | C03 | H2 | 179.7° | 180.0° |
| C02 | C01 | C04 | H3 | 179.7° | 179.7° |
| C04 | C01 | C02 | H1 | 179.6° | 179.7° |
| O17 | C14 | C15 | C16 | 177.9° | 179.7° |
| O17 | C14 | C15 | CL1 | 4.1° | 0.0° |
| O17 | C14 | C13 | H4 | 1.9° | 0.1° |
| C14 | C15 | C16 | CL1 | 178.0° | 179.7° |
| C15 | C14 | C13 | H4 | 178.7° | 179.9° |
| C14 | C15 | C16 | H5 | 177.7° | 179.7° |
| C15 | C14 | O17 | H6 | 3.1° | 90.0° |
| BR1 | C01 | C02 | H1 | 1.1° | 0.0° |
| BR1 | C01 | C04 | H3 | 1.0° | 0.0° |
| CL1 | C15 | C16 | H5 | 4.3° | 0.0° |
| H1 | C02 | C03 | H2 | 0.3° | 0.1° |
