3LD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N14 | N13 | sing | 1.40Å | 1.35Å | |
| N14 | C8 | sing | 1.34Å | 1.37Å | |
| C12 | C8 | sing | 1.51Å | 1.49Å | |
| C12 | C11 | sing | 1.53Å | 1.52Å | |
| N13 | C10 | doub | 1.31Å | 1.27Å | |
| C8 | C7 | doub | 1.36Å | 1.33Å | |
| C11 | C6 | sing | 1.51Å | 1.48Å | |
| C4 | C6 | doub | 1.38Å | 1.37Å | Aromatic |
| C4 | C2 | sing | 1.38Å | 1.37Å | Aromatic |
| C10 | O16 | sing | 1.36Å | 1.33Å | |
| C10 | C9 | sing | 1.47Å | 1.50Å | |
| C6 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C9 | sing | 1.41Å | 1.45Å | |
| C9 | O15 | doub | 1.22Å | 1.22Å | |
| C5 | C3 | doub | 1.38Å | 1.37Å | Aromatic |
| C1 | C3 | sing | 1.38Å | 1.37Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C1 | H4 | sing | 1.08Å | 1.08Å | |
| C2 | H5 | sing | 1.08Å | 1.08Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| N14 | H11 | sing | 0.97Å | 1.00Å | |
| O16 | H12 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N13 | N14 | C8 | 126.6° | 121.7° |
| N14 | N13 | C10 | 110.6° | 120.7° |
| N13 | N14 | H11 | 116.7° | 119.1° |
| N14 | C8 | C12 | 110.6° | 119.5° |
| N14 | C8 | C7 | 126.1° | 120.9° |
| C8 | N14 | H11 | 116.7° | 119.2° |
| C8 | C12 | C11 | 115.6° | 109.5° |
| C12 | C8 | C7 | 123.3° | 119.6° |
| C8 | C12 | H9 | 107.9° | 109.5° |
| C8 | C12 | H10 | 107.9° | 109.5° |
| C12 | C11 | C6 | 117.3° | 109.5° |
| C12 | C11 | H7 | 107.5° | 109.4° |
| C12 | C11 | H8 | 107.5° | 109.4° |
| C11 | C12 | H9 | 107.9° | 109.4° |
| C11 | C12 | H10 | 107.9° | 109.4° |
| N13 | C10 | O16 | 119.1° | 120.5° |
| N13 | C10 | C9 | 128.2° | 119.1° |
| C8 | C7 | C9 | 111.0° | 119.2° |
| C8 | C7 | H3 | 124.5° | 120.4° |
| C11 | C6 | C4 | 120.4° | 120.0° |
| C11 | C6 | C5 | 117.5° | 120.0° |
| C6 | C11 | H7 | 107.5° | 109.5° |
| C6 | C11 | H8 | 107.5° | 109.5° |
| C6 | C4 | C2 | 115.2° | 120.0° |
| C4 | C6 | C5 | 122.1° | 120.0° |
| C6 | C4 | H1 | 122.4° | 120.0° |
| C4 | C2 | C1 | 123.4° | 120.0° |
| C2 | C4 | H1 | 122.4° | 120.0° |
| C4 | C2 | H5 | 118.3° | 120.0° |
| O16 | C10 | C9 | 112.6° | 120.5° |
| C10 | O16 | H12 | 109.5° | 114.0° |
| C10 | C9 | C7 | 117.4° | 118.5° |
| C10 | C9 | O15 | 118.0° | 120.8° |
| C6 | C5 | C3 | 122.3° | 120.0° |
| C6 | C5 | H2 | 118.9° | 120.0° |
| C2 | C1 | C3 | 120.7° | 120.0° |
| C2 | C1 | H4 | 119.7° | 120.0° |
| C1 | C2 | H5 | 118.3° | 120.0° |
| C7 | C9 | O15 | 124.7° | 120.8° |
| C9 | C7 | H3 | 124.5° | 120.4° |
| C5 | C3 | C1 | 116.4° | 120.0° |
| C3 | C5 | H2 | 118.9° | 120.0° |
| C5 | C3 | H6 | 121.8° | 120.0° |
| C3 | C1 | H4 | 119.7° | 120.0° |
| C1 | C3 | H6 | 121.8° | 120.0° |
| H7 | C11 | H8 | 109.4° | 109.5° |
| H9 | C12 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N13 | N14 | C8 | H11 | 180.0° | 179.7° |
| N13 | N14 | C8 | C12 | 178.4° | 180.0° |
| N13 | N14 | C8 | C7 | 0.2° | 0.0° |
| N14 | N13 | C10 | O16 | 179.3° | 180.0° |
| N14 | N13 | C10 | C9 | 0.8° | 0.6° |
| N14 | C8 | C12 | C7 | 178.7° | 180.0° |
| N14 | C8 | C12 | C11 | 131.5° | 85.0° |
| C8 | N14 | N13 | C10 | 0.6° | 0.3° |
| N14 | C8 | C7 | C9 | 0.1° | 0.1° |
| N14 | C8 | C7 | H3 | 179.9° | 179.7° |
| N14 | C8 | C12 | H9 | 10.6° | 35.0° |
| N14 | C8 | C12 | H10 | 107.6° | 155.1° |
| C8 | C12 | C11 | H9 | 120.9° | 120.1° |
| C8 | C12 | C11 | H10 | 120.9° | 120.0° |
| C8 | C12 | C11 | C6 | 58.3° | 180.0° |
| C12 | C8 | C7 | C9 | 178.5° | 180.0° |
| C12 | C8 | C7 | H3 | 1.5° | 0.3° |
| C8 | C12 | C11 | H7 | 179.5° | 60.0° |
| C8 | C12 | C11 | H8 | 62.8° | 60.0° |
| C8 | C12 | H9 | H10 | 117.2° | 120.0° |
| C12 | C8 | N14 | H11 | 1.6° | 0.3° |
| C11 | C12 | C8 | C7 | 49.8° | 95.0° |
| C12 | C11 | C6 | H7 | 121.2° | 120.0° |
| C12 | C11 | C6 | H8 | 121.1° | 120.0° |
| C12 | C11 | C6 | C4 | 72.0° | 90.0° |
| C12 | C11 | C6 | C5 | 108.1° | 90.0° |
| C12 | C11 | H7 | H8 | 116.4° | 119.9° |
| C11 | C12 | H9 | H10 | 117.2° | 119.9° |
| N13 | C10 | O16 | C9 | 179.9° | 179.5° |
| N13 | C10 | C9 | C7 | 0.6° | 0.5° |
| N13 | C10 | C9 | O15 | 177.8° | 179.4° |
| C10 | N13 | N14 | H11 | 179.4° | 180.0° |
| N13 | C10 | O16 | H12 | 178.9° | 0.6° |
| C8 | C7 | C9 | C10 | 0.1° | 0.2° |
| C8 | C7 | C9 | H3 | 180.0° | 179.8° |
| C8 | C7 | C9 | O15 | 178.2° | 179.8° |
| C7 | C8 | C12 | H9 | 170.7° | 145.0° |
| C7 | C8 | C12 | H10 | 71.1° | 25.0° |
| C7 | C8 | N14 | H11 | 179.8° | 179.7° |
| C11 | C6 | C4 | C5 | 179.9° | 180.0° |
| C11 | C6 | C4 | C2 | 179.7° | 180.0° |
| C11 | C6 | C5 | C3 | 179.7° | 180.0° |
| C11 | C6 | C4 | H1 | 0.3° | 0.3° |
| C11 | C6 | C5 | H2 | 0.3° | 0.0° |
| C6 | C11 | H7 | H8 | 116.4° | 120.0° |
| C6 | C11 | C12 | H9 | 62.6° | 60.0° |
| C6 | C11 | C12 | H10 | 179.2° | 60.0° |
| C6 | C4 | C2 | H1 | 180.0° | 179.8° |
| C6 | C4 | C2 | C1 | 0.8° | 0.0° |
| C4 | C6 | C5 | C3 | 0.2° | 0.0° |
| C4 | C6 | C5 | H2 | 179.8° | 180.0° |
| C6 | C4 | C2 | H5 | 179.2° | 180.0° |
| C4 | C6 | C11 | H7 | 49.1° | 150.0° |
| C4 | C6 | C11 | H8 | 166.9° | 30.0° |
| C2 | C4 | C6 | C5 | 0.4° | 0.1° |
| C4 | C2 | C1 | H5 | 180.0° | 180.0° |
| C4 | C2 | C1 | C3 | 0.6° | 0.1° |
| C4 | C2 | C1 | H4 | 179.3° | 179.9° |
| O16 | C10 | C9 | C7 | 179.5° | 180.0° |
| O16 | C10 | C9 | O15 | 2.1° | 0.0° |
| C10 | C9 | C7 | O15 | 178.3° | 180.0° |
| C10 | C9 | C7 | H3 | 179.9° | 180.0° |
| C9 | C10 | O16 | H12 | 1.0° | 180.0° |
| C6 | C5 | C3 | H2 | 180.0° | 180.0° |
| C6 | C5 | C3 | C1 | 0.4° | 0.1° |
| C5 | C6 | C4 | H1 | 179.6° | 179.7° |
| C6 | C5 | C3 | H6 | 179.5° | 180.0° |
| C5 | C6 | C11 | H7 | 130.8° | 30.0° |
| C5 | C6 | C11 | H8 | 13.0° | 150.0° |
| C2 | C1 | C3 | C5 | 0.0° | 0.1° |
| C2 | C1 | C3 | H4 | 180.0° | 179.9° |
| C1 | C2 | C4 | H1 | 179.2° | 179.8° |
| C2 | C1 | C3 | H6 | 180.0° | 179.9° |
| O15 | C9 | C7 | H3 | 1.8° | 0.0° |
| C5 | C3 | C1 | H6 | 180.0° | 180.0° |
| C5 | C3 | C1 | H4 | 180.0° | 180.0° |
| C1 | C3 | C5 | H2 | 179.6° | 179.9° |
| C3 | C1 | C2 | H5 | 179.4° | 179.9° |
| H1 | C4 | C2 | H5 | 0.8° | 0.2° |
| H2 | C5 | C3 | H6 | 0.5° | 0.0° |
| H4 | C1 | C2 | H5 | 0.6° | 0.1° |
| H4 | C1 | C3 | H6 | 0.0° | 0.1° |
| H7 | C11 | C12 | H9 | 58.6° | 60.0° |
| H7 | C11 | C12 | H10 | 59.6° | 180.0° |
| H8 | C11 | C12 | H9 | 176.3° | 180.0° |
| H8 | C11 | C12 | H10 | 58.1° | 60.0° |
