7XX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | N14 | sing | 1.46Å | 1.45Å | |
| O17 | C12 | doub | 1.22Å | 1.23Å | |
| N14 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| N14 | C5 | sing | 1.34Å | 1.36Å | Aromatic |
| C12 | C10 | sing | 1.47Å | 1.44Å | |
| C12 | N15 | sing | 1.35Å | 1.36Å | |
| C10 | C4 | doub | 1.36Å | 1.38Å | Aromatic |
| C5 | C7 | doub | 1.38Å | 1.37Å | Aromatic |
| C4 | C7 | sing | 1.41Å | 1.42Å | Aromatic |
| C7 | C11 | sing | 1.47Å | 1.45Å | |
| O16 | C11 | doub | 1.22Å | 1.22Å | |
| C11 | C6 | sing | 1.48Å | 1.49Å | |
| C2 | C6 | doub | 1.40Å | 1.37Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C9 | sing | 1.40Å | 1.38Å | Aromatic |
| C1 | C3 | doub | 1.38Å | 1.37Å | Aromatic |
| C9 | CL2 | sing | 1.74Å | 1.72Å | |
| C9 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C8 | sing | 1.38Å | 1.37Å | Aromatic |
| C8 | CL1 | sing | 1.74Å | 1.71Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| N15 | H9 | sing | 0.97Å | 1.00Å | |
| N15 | H10 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | N14 | C10 | 130.2° | 125.4° |
| C13 | N14 | C5 | 119.3° | 125.4° |
| N14 | C13 | H6 | 109.5° | 109.5° |
| N14 | C13 | H7 | 109.5° | 109.5° |
| N14 | C13 | H8 | 109.5° | 109.5° |
| O17 | C12 | C10 | 129.0° | 120.0° |
| O17 | C12 | N15 | 120.6° | 120.0° |
| C10 | N14 | C5 | 110.5° | 109.3° |
| N14 | C10 | C12 | 130.4° | 125.8° |
| N14 | C10 | C4 | 104.9° | 108.3° |
| N14 | C5 | C7 | 109.6° | 108.4° |
| N14 | C5 | H5 | 125.2° | 125.8° |
| C10 | C12 | N15 | 110.4° | 120.0° |
| C12 | C10 | C4 | 124.7° | 125.8° |
| C12 | N15 | H9 | 120.0° | 120.0° |
| C12 | N15 | H10 | 120.0° | 120.0° |
| C10 | C4 | C7 | 110.6° | 107.0° |
| C10 | C4 | H4 | 124.7° | 126.5° |
| C5 | C7 | C4 | 104.5° | 107.1° |
| C5 | C7 | C11 | 120.9° | 126.5° |
| C7 | C5 | H5 | 125.2° | 125.8° |
| C4 | C7 | C11 | 134.6° | 126.4° |
| C7 | C4 | H4 | 124.7° | 126.5° |
| C7 | C11 | O16 | 118.6° | 120.0° |
| C7 | C11 | C6 | 125.3° | 120.0° |
| O16 | C11 | C6 | 115.9° | 120.0° |
| C11 | C6 | C2 | 118.9° | 120.2° |
| C11 | C6 | C9 | 123.5° | 120.1° |
| C6 | C2 | C1 | 123.8° | 119.9° |
| C2 | C6 | C9 | 117.5° | 119.7° |
| C6 | C2 | H2 | 118.1° | 120.0° |
| C2 | C1 | C3 | 118.8° | 120.2° |
| C2 | C1 | H1 | 120.6° | 119.9° |
| C1 | C2 | H2 | 118.1° | 120.1° |
| C6 | C9 | CL2 | 123.7° | 120.1° |
| C6 | C9 | C8 | 118.7° | 119.8° |
| C1 | C3 | C8 | 117.9° | 120.3° |
| C3 | C1 | H1 | 120.6° | 119.9° |
| C1 | C3 | H3 | 121.0° | 119.9° |
| CL2 | C9 | C8 | 117.6° | 120.1° |
| C9 | C8 | C3 | 123.3° | 120.1° |
| C9 | C8 | CL1 | 119.8° | 119.9° |
| C3 | C8 | CL1 | 116.9° | 120.0° |
| C8 | C3 | H3 | 121.0° | 119.8° |
| H6 | C13 | H7 | 109.5° | 109.4° |
| H6 | C13 | H8 | 109.5° | 109.4° |
| H7 | C13 | H8 | 109.5° | 109.5° |
| H9 | N15 | H10 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | N14 | C10 | C5 | 180.0° | 179.8° |
| C13 | N14 | C10 | C12 | 0.1° | 0.0° |
| C13 | N14 | C10 | C4 | 179.9° | 180.0° |
| C13 | N14 | C5 | C7 | 179.8° | 179.9° |
| C13 | N14 | C5 | H5 | 0.2° | 0.2° |
| N14 | C13 | H6 | H7 | 120.0° | 120.1° |
| N14 | C13 | H6 | H8 | 120.0° | 120.0° |
| N14 | C13 | H7 | H8 | 120.0° | 120.0° |
| O17 | C12 | C10 | N14 | 22.7° | 4.4° |
| O17 | C12 | C10 | N15 | 178.1° | 179.9° |
| O17 | C12 | C10 | C4 | 157.1° | 175.7° |
| O17 | C12 | N15 | H9 | 0.0° | 175.0° |
| O17 | C12 | N15 | H10 | 180.0° | 4.9° |
| N14 | C10 | C12 | C4 | 179.7° | 180.0° |
| N14 | C10 | C12 | N15 | 159.3° | 175.6° |
| C10 | N14 | C5 | C7 | 0.2° | 0.4° |
| N14 | C10 | C4 | C7 | 0.0° | 0.0° |
| N14 | C10 | C4 | H4 | 179.9° | 179.8° |
| C10 | N14 | C5 | H5 | 179.8° | 179.9° |
| C10 | N14 | C13 | H6 | 180.0° | 84.3° |
| C10 | N14 | C13 | H7 | 60.0° | 155.7° |
| C10 | N14 | C13 | H8 | 60.0° | 35.7° |
| C5 | N14 | C10 | C12 | 179.9° | 179.8° |
| C5 | N14 | C10 | C4 | 0.1° | 0.2° |
| N14 | C5 | C7 | H5 | 180.0° | 179.7° |
| N14 | C5 | C7 | C4 | 0.2° | 0.4° |
| N14 | C5 | C7 | C11 | 179.3° | 179.7° |
| C5 | N14 | C13 | H6 | 0.0° | 95.5° |
| C5 | N14 | C13 | H7 | 120.0° | 24.5° |
| C5 | N14 | C13 | H8 | 120.0° | 144.6° |
| C12 | C10 | C4 | C7 | 179.8° | 180.0° |
| C12 | C10 | C4 | H4 | 0.3° | 0.3° |
| C10 | C12 | N15 | H9 | 178.2° | 5.0° |
| C10 | C12 | N15 | H10 | 1.8° | 175.1° |
| N15 | C12 | C10 | C4 | 21.0° | 4.4° |
| C12 | N15 | H9 | H10 | 180.0° | 179.9° |
| C10 | C4 | C7 | C5 | 0.2° | 0.3° |
| C10 | C4 | C7 | H4 | 180.0° | 179.7° |
| C10 | C4 | C7 | C11 | 179.1° | 179.8° |
| C5 | C7 | C4 | C11 | 179.0° | 179.9° |
| C5 | C7 | C11 | O16 | 11.3° | 3.1° |
| C5 | C7 | C11 | C6 | 172.7° | 176.8° |
| C5 | C7 | C4 | H4 | 179.8° | 180.0° |
| C4 | C7 | C11 | O16 | 167.6° | 176.8° |
| C4 | C7 | C11 | C6 | 8.5° | 3.3° |
| C4 | C7 | C5 | H5 | 179.8° | 179.9° |
| C7 | C11 | O16 | C6 | 176.4° | 179.9° |
| C7 | C11 | C6 | C2 | 57.6° | 104.3° |
| C7 | C11 | C6 | C9 | 124.6° | 75.8° |
| C11 | C7 | C4 | H4 | 0.9° | 0.1° |
| C11 | C7 | C5 | H5 | 0.7° | 0.0° |
| O16 | C11 | C6 | C2 | 118.6° | 75.6° |
| O16 | C11 | C6 | C9 | 59.2° | 104.3° |
| C11 | C6 | C2 | C9 | 177.9° | 179.9° |
| C11 | C6 | C2 | C1 | 179.0° | 180.0° |
| C11 | C6 | C9 | CL2 | 2.2° | 0.0° |
| C11 | C6 | C9 | C8 | 178.2° | 179.7° |
| C11 | C6 | C2 | H2 | 1.0° | 0.1° |
| C6 | C2 | C1 | H2 | 180.0° | 179.9° |
| C6 | C2 | C1 | C3 | 1.0° | 0.1° |
| C2 | C6 | C9 | CL2 | 180.0° | 179.9° |
| C2 | C6 | C9 | C8 | 0.4° | 0.2° |
| C6 | C2 | C1 | H1 | 179.0° | 179.6° |
| C1 | C2 | C6 | C9 | 1.1° | 0.1° |
| C2 | C1 | C3 | H1 | 180.0° | 179.7° |
| C2 | C1 | C3 | C8 | 0.1° | 0.2° |
| C2 | C1 | C3 | H3 | 179.9° | 179.8° |
| C6 | C9 | CL2 | C8 | 179.7° | 179.7° |
| C6 | C9 | C8 | C3 | 0.5° | 0.5° |
| C6 | C9 | C8 | CL1 | 179.5° | 179.9° |
| C9 | C6 | C2 | H2 | 178.9° | 180.0° |
| C1 | C3 | C8 | C9 | 0.6° | 0.5° |
| C1 | C3 | C8 | H3 | 180.0° | 180.0° |
| C1 | C3 | C8 | CL1 | 179.7° | 179.9° |
| C3 | C1 | C2 | H2 | 179.0° | 180.0° |
| CL2 | C9 | C8 | C3 | 179.2° | 179.8° |
| CL2 | C9 | C8 | CL1 | 0.1° | 0.3° |
| C9 | C8 | C3 | CL1 | 179.1° | 179.5° |
| C9 | C8 | C3 | H3 | 179.4° | 179.5° |
| C8 | C3 | C1 | H1 | 179.9° | 179.9° |
| CL1 | C8 | C3 | H3 | 0.3° | 0.0° |
| H1 | C1 | C2 | H2 | 0.9° | 0.3° |
| H1 | C1 | C3 | H3 | 0.1° | 0.0° |
| H6 | C13 | H7 | H8 | 120.0° | 119.9° |
