2LD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | N14 | sing | 1.36Å | 1.37Å | |
| C8 | C9 | doub | 1.35Å | 1.34Å | |
| N14 | C11 | sing | 1.35Å | 1.39Å | |
| C13 | C9 | sing | 1.51Å | 1.49Å | |
| C13 | C12 | sing | 1.53Å | 1.52Å | |
| C9 | C7 | sing | 1.40Å | 1.43Å | |
| C5 | C3 | doub | 1.38Å | 1.37Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | O15 | doub | 1.22Å | 1.23Å | |
| C11 | C10 | sing | 1.41Å | 1.49Å | |
| C3 | C1 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | C6 | sing | 1.51Å | 1.50Å | |
| C7 | C10 | doub | 1.37Å | 1.33Å | |
| C6 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | O16 | sing | 1.36Å | 1.37Å | |
| C1 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.08Å | 1.08Å | |
| C2 | H8 | sing | 1.08Å | 1.08Å | |
| C3 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| O16 | H13 | sing | 0.97Å | 0.95Å | |
| N14 | H10 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N14 | C8 | C9 | 119.5° | 120.8° |
| C8 | N14 | C11 | 123.9° | 120.7° |
| N14 | C8 | H4 | 120.3° | 119.6° |
| C8 | N14 | H10 | 118.1° | 119.7° |
| C8 | C9 | C13 | 122.9° | 120.0° |
| C8 | C9 | C7 | 119.6° | 120.0° |
| C9 | C8 | H4 | 120.2° | 119.6° |
| N14 | C11 | O15 | 124.2° | 120.0° |
| N14 | C11 | C10 | 116.4° | 120.0° |
| C11 | N14 | H10 | 118.1° | 119.6° |
| C9 | C13 | C12 | 112.8° | 109.5° |
| C13 | C9 | C7 | 117.5° | 120.0° |
| C9 | C13 | H5 | 108.6° | 109.4° |
| C9 | C13 | H6 | 108.6° | 109.4° |
| C13 | C12 | C6 | 112.4° | 109.5° |
| C12 | C13 | H5 | 108.6° | 109.5° |
| C12 | C13 | H6 | 108.6° | 109.5° |
| C13 | C12 | H11 | 108.8° | 109.5° |
| C13 | C12 | H12 | 108.7° | 109.5° |
| C9 | C7 | C10 | 123.2° | 119.2° |
| C9 | C7 | H3 | 118.4° | 120.4° |
| C3 | C5 | C6 | 118.8° | 120.1° |
| C5 | C3 | C1 | 119.5° | 120.0° |
| C3 | C5 | H2 | 120.6° | 120.0° |
| C5 | C3 | H9 | 120.3° | 120.0° |
| C5 | C6 | C12 | 120.5° | 120.1° |
| C5 | C6 | C4 | 120.6° | 120.0° |
| C6 | C5 | H2 | 120.6° | 119.9° |
| O15 | C11 | C10 | 119.4° | 120.1° |
| C11 | C10 | C7 | 117.3° | 119.3° |
| C11 | C10 | O16 | 119.9° | 120.4° |
| C3 | C1 | C2 | 122.6° | 120.0° |
| C3 | C1 | H7 | 118.7° | 120.0° |
| C1 | C3 | H9 | 120.2° | 120.0° |
| C12 | C6 | C4 | 118.8° | 120.0° |
| C6 | C12 | H11 | 108.7° | 109.5° |
| C6 | C12 | H12 | 108.8° | 109.5° |
| C7 | C10 | O16 | 122.7° | 120.4° |
| C10 | C7 | H3 | 118.4° | 120.4° |
| C6 | C4 | C2 | 121.6° | 120.0° |
| C6 | C4 | H1 | 119.2° | 120.0° |
| C10 | O16 | H13 | 109.5° | 114.1° |
| C1 | C2 | C4 | 116.8° | 120.0° |
| C2 | C1 | H7 | 118.7° | 120.0° |
| C1 | C2 | H8 | 121.6° | 120.0° |
| C2 | C4 | H1 | 119.2° | 120.0° |
| C4 | C2 | H8 | 121.6° | 120.0° |
| H5 | C13 | H6 | 109.5° | 109.5° |
| H11 | C12 | H12 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N14 | C8 | C9 | H4 | 180.0° | 179.1° |
| C8 | N14 | C11 | H10 | 180.0° | 179.1° |
| N14 | C8 | C9 | C13 | 179.3° | 179.5° |
| N14 | C8 | C9 | C7 | 0.5° | 0.6° |
| C8 | N14 | C11 | O15 | 178.6° | 179.5° |
| C8 | N14 | C11 | C10 | 0.9° | 0.6° |
| C9 | C8 | N14 | C11 | 0.1° | 0.9° |
| C8 | C9 | C13 | C7 | 179.8° | 179.9° |
| C8 | C9 | C13 | C12 | 125.0° | 95.0° |
| C8 | C9 | C7 | C10 | 0.2° | 0.0° |
| C8 | C9 | C7 | H3 | 179.8° | 179.7° |
| C8 | C9 | C13 | H5 | 4.6° | 145.0° |
| C8 | C9 | C13 | H6 | 114.5° | 25.1° |
| C9 | C8 | N14 | H10 | 179.9° | 180.0° |
| N14 | C11 | O15 | C10 | 179.5° | 179.9° |
| N14 | C11 | C10 | C7 | 1.1° | 0.0° |
| N14 | C11 | C10 | O16 | 179.4° | 180.0° |
| C11 | N14 | C8 | H4 | 179.9° | 180.0° |
| C9 | C13 | C12 | H5 | 120.5° | 120.0° |
| C9 | C13 | C12 | H6 | 120.5° | 120.0° |
| C9 | C13 | C12 | C6 | 69.0° | 180.0° |
| C13 | C9 | C7 | C10 | 179.6° | 179.9° |
| C13 | C9 | C7 | H3 | 0.4° | 0.2° |
| C13 | C9 | C8 | H4 | 0.7° | 0.3° |
| C9 | C13 | H5 | H6 | 118.5° | 119.9° |
| C9 | C13 | C12 | H11 | 170.5° | 60.0° |
| C9 | C13 | C12 | H12 | 51.4° | 59.9° |
| C12 | C13 | C9 | C7 | 55.1° | 84.9° |
| C13 | C12 | C6 | C5 | 47.0° | 90.0° |
| C13 | C12 | C6 | H11 | 120.5° | 120.0° |
| C13 | C12 | C6 | H12 | 120.4° | 120.0° |
| C13 | C12 | C6 | C4 | 131.7° | 89.9° |
| C12 | C13 | H5 | H6 | 118.5° | 120.0° |
| C13 | C12 | H11 | H12 | 118.7° | 120.0° |
| C9 | C7 | C10 | C11 | 0.6° | 0.3° |
| C9 | C7 | C10 | H3 | 180.0° | 179.7° |
| C9 | C7 | C10 | O16 | 178.8° | 179.8° |
| C7 | C9 | C8 | H4 | 179.5° | 179.7° |
| C7 | C9 | C13 | H5 | 175.6° | 35.1° |
| C7 | C9 | C13 | H6 | 65.4° | 155.0° |
| C3 | C5 | C6 | H2 | 180.0° | 179.6° |
| C5 | C3 | C1 | H9 | 180.0° | 179.6° |
| C3 | C5 | C6 | C12 | 180.0° | 180.0° |
| C3 | C5 | C6 | C4 | 1.4° | 0.1° |
| C5 | C3 | C1 | C2 | 0.6° | 0.6° |
| C5 | C3 | C1 | H7 | 179.4° | 180.0° |
| C6 | C5 | C3 | C1 | 0.4° | 0.4° |
| C5 | C6 | C12 | C4 | 178.7° | 179.9° |
| C5 | C6 | C4 | C2 | 1.4° | 0.0° |
| C5 | C6 | C4 | H1 | 178.6° | 179.7° |
| C6 | C5 | C3 | H9 | 179.6° | 180.0° |
| C5 | C6 | C12 | H11 | 73.5° | 150.0° |
| C5 | C6 | C12 | H12 | 167.4° | 30.1° |
| O15 | C11 | C10 | C7 | 178.4° | 180.0° |
| O15 | C11 | C10 | O16 | 0.1° | 0.0° |
| O15 | C11 | N14 | H10 | 1.4° | 0.4° |
| C11 | C10 | C7 | O16 | 178.2° | 180.0° |
| C11 | C10 | C7 | H3 | 179.4° | 180.0° |
| C11 | C10 | O16 | H13 | 0.0° | 0.0° |
| C10 | C11 | N14 | H10 | 179.1° | 179.7° |
| C3 | C1 | C2 | H7 | 180.0° | 179.4° |
| C3 | C1 | C2 | C4 | 0.5° | 0.6° |
| C1 | C3 | C5 | H2 | 179.6° | 180.0° |
| C3 | C1 | C2 | H8 | 179.4° | 179.4° |
| C12 | C6 | C4 | C2 | 179.9° | 180.0° |
| C12 | C6 | C4 | H1 | 0.1° | 0.4° |
| C12 | C6 | C5 | H2 | 0.0° | 0.4° |
| C6 | C12 | C13 | H5 | 51.5° | 60.0° |
| C6 | C12 | C13 | H6 | 170.5° | 60.0° |
| C6 | C12 | H11 | H12 | 118.7° | 120.0° |
| C7 | C10 | O16 | H13 | 178.2° | 180.0° |
| C6 | C4 | C2 | C1 | 0.4° | 0.3° |
| C6 | C4 | C2 | H1 | 180.0° | 179.7° |
| C4 | C6 | C5 | H2 | 178.6° | 179.7° |
| C6 | C4 | C2 | H8 | 179.6° | 179.7° |
| C4 | C6 | C12 | H11 | 107.8° | 30.1° |
| C4 | C6 | C12 | H12 | 11.3° | 150.0° |
| O16 | C10 | C7 | H3 | 1.2° | 0.0° |
| C1 | C2 | C4 | H8 | 180.0° | 180.0° |
| C1 | C2 | C4 | H1 | 179.6° | 179.9° |
| C2 | C1 | C3 | H9 | 179.5° | 179.7° |
| C4 | C2 | C1 | H7 | 179.4° | 179.9° |
| H1 | C4 | C2 | H8 | 0.4° | 0.0° |
| H2 | C5 | C3 | H9 | 0.4° | 0.4° |
| H4 | C8 | N14 | H10 | 0.1° | 0.9° |
| H5 | C13 | C12 | H11 | 69.0° | 60.0° |
| H5 | C13 | C12 | H12 | 171.9° | 180.0° |
| H6 | C13 | C12 | H11 | 50.0° | 180.0° |
| H6 | C13 | C12 | H12 | 69.1° | 60.0° |
| H7 | C1 | C2 | H8 | 0.6° | 0.0° |
| H7 | C1 | C3 | H9 | 0.6° | 0.4° |
