LDD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C8 | doub | 1.22Å | 1.24Å | |
| C4 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.54Å | 1.52Å | |
| C13 | C12 | sing | 1.51Å | 1.51Å | |
| C8 | C5 | sing | 1.48Å | 1.51Å | |
| C8 | N1 | sing | 1.35Å | 1.35Å | |
| C1 | O1 | sing | 1.43Å | 1.43Å | |
| C5 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
| C14 | N1 | sing | 1.48Å | 1.47Å | |
| C2 | O1 | sing | 1.36Å | 1.37Å | |
| C2 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.52Å | 1.52Å | |
| N1 | C9 | sing | 1.45Å | 1.47Å | |
| C6 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.47Å | 1.52Å | |
| C9 | C10 | sing | 1.55Å | 1.53Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C3 | H17 | sing | 1.08Å | 1.08Å | |
| C9 | H18 | sing | 1.09Å | 1.10Å | |
| C9 | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C8 | C5 | 118.3° | 120.0° |
| O2 | C8 | N1 | 120.8° | 120.0° |
| C3 | C4 | C5 | 121.3° | 119.9° |
| C4 | C3 | C2 | 119.9° | 120.1° |
| C3 | C4 | H1 | 119.4° | 120.1° |
| C4 | C3 | H17 | 120.1° | 120.0° |
| C4 | C5 | C8 | 119.6° | 120.1° |
| C4 | C5 | C6 | 117.8° | 119.8° |
| C5 | C4 | H1 | 119.3° | 120.0° |
| C3 | C2 | O1 | 124.6° | 119.9° |
| C3 | C2 | C7 | 119.5° | 120.2° |
| C2 | C3 | H17 | 120.0° | 119.9° |
| C14 | C13 | C12 | 113.5° | 110.1° |
| C13 | C14 | N1 | 113.5° | 112.1° |
| C14 | C13 | H6 | 108.4° | 109.4° |
| C14 | C13 | H7 | 108.5° | 109.4° |
| C13 | C14 | H15 | 108.4° | 108.9° |
| C13 | C14 | H16 | 108.4° | 109.0° |
| C13 | C12 | C11 | 113.3° | 109.0° |
| C12 | C13 | H6 | 108.4° | 109.3° |
| C12 | C13 | H7 | 108.5° | 109.3° |
| C13 | C12 | H13 | 108.5° | 109.5° |
| C13 | C12 | H14 | 108.5° | 109.5° |
| C5 | C8 | N1 | 121.0° | 120.0° |
| C8 | C5 | C6 | 122.5° | 120.1° |
| C8 | N1 | C14 | 116.6° | 118.6° |
| C8 | N1 | C9 | 126.6° | 118.6° |
| C1 | O1 | C2 | 118.9° | 117.0° |
| O1 | C1 | H8 | 109.5° | 109.4° |
| O1 | C1 | H9 | 109.5° | 109.5° |
| O1 | C1 | H10 | 109.5° | 109.5° |
| C5 | C6 | C7 | 121.4° | 119.9° |
| C5 | C6 | H2 | 119.3° | 120.0° |
| C14 | N1 | C9 | 116.7° | 122.7° |
| N1 | C14 | H15 | 108.5° | 109.0° |
| N1 | C14 | H16 | 108.4° | 108.9° |
| O1 | C2 | C7 | 115.9° | 119.9° |
| C2 | C7 | C6 | 120.1° | 120.1° |
| C2 | C7 | H3 | 120.0° | 120.0° |
| C12 | C11 | C10 | 114.3° | 114.1° |
| C12 | C11 | H11 | 108.3° | 108.3° |
| C12 | C11 | H12 | 108.2° | 108.9° |
| C11 | C12 | H13 | 108.5° | 109.5° |
| C11 | C12 | H14 | 108.5° | 109.9° |
| N1 | C9 | C10 | 114.0° | 109.6° |
| N1 | C9 | H18 | 108.3° | 109.5° |
| N1 | C9 | H19 | 108.3° | 109.5° |
| C7 | C6 | H2 | 119.3° | 120.1° |
| C6 | C7 | H3 | 120.0° | 119.9° |
| C11 | C10 | C9 | 114.7° | 110.3° |
| C11 | C10 | H4 | 108.2° | 109.4° |
| C11 | C10 | H5 | 108.1° | 109.2° |
| C10 | C11 | H11 | 108.2° | 108.5° |
| C10 | C11 | H12 | 108.2° | 108.5° |
| C9 | C10 | H4 | 108.1° | 109.3° |
| C9 | C10 | H5 | 108.2° | 109.3° |
| C10 | C9 | H18 | 108.3° | 109.5° |
| C10 | C9 | H19 | 108.3° | 109.4° |
| H4 | C10 | H5 | 109.5° | 109.3° |
| H6 | C13 | H7 | 109.5° | 109.2° |
| H8 | C1 | H9 | 109.4° | 109.5° |
| H8 | C1 | H10 | 109.5° | 109.5° |
| H9 | C1 | H10 | 109.5° | 109.5° |
| H11 | C11 | H12 | 109.5° | 108.4° |
| H13 | C12 | H14 | 109.5° | 109.5° |
| H15 | C14 | H16 | 109.5° | 108.9° |
| H18 | C9 | H19 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C8 | C5 | C4 | 40.3° | 49.1° |
| O2 | C8 | C5 | N1 | 179.9° | 179.9° |
| O2 | C8 | C5 | C6 | 137.1° | 130.8° |
| O2 | C8 | N1 | C14 | 9.8° | 176.5° |
| O2 | C8 | N1 | C9 | 166.5° | 3.6° |
| C3 | C4 | C5 | H1 | 180.0° | 179.7° |
| C4 | C3 | C2 | H17 | 180.0° | 180.0° |
| C3 | C4 | C5 | C8 | 178.1° | 180.0° |
| C3 | C4 | C5 | C6 | 0.5° | 0.0° |
| C4 | C3 | C2 | O1 | 178.8° | 180.0° |
| C4 | C3 | C2 | C7 | 0.7° | 0.1° |
| C5 | C4 | C3 | C2 | 0.6° | 0.0° |
| C4 | C5 | C8 | C6 | 177.5° | 180.0° |
| C4 | C5 | C8 | N1 | 139.6° | 130.8° |
| C4 | C5 | C6 | C7 | 1.6° | 0.0° |
| C4 | C5 | C6 | H2 | 178.4° | 180.0° |
| C5 | C4 | C3 | H17 | 179.4° | 180.0° |
| C3 | C2 | O1 | C1 | 4.8° | 0.0° |
| C3 | C2 | O1 | C7 | 179.5° | 180.0° |
| C3 | C2 | C7 | C6 | 0.4° | 0.0° |
| C2 | C3 | C4 | H1 | 179.4° | 179.7° |
| C3 | C2 | C7 | H3 | 179.6° | 180.0° |
| C14 | C13 | C12 | H6 | 120.6° | 120.2° |
| C14 | C13 | C12 | H7 | 120.6° | 120.3° |
| C13 | C14 | N1 | C8 | 85.2° | 137.6° |
| C13 | C14 | N1 | H15 | 120.6° | 120.7° |
| C13 | C14 | N1 | H16 | 120.6° | 120.7° |
| C14 | C13 | C12 | C11 | 53.8° | 92.1° |
| C13 | C14 | N1 | C9 | 91.5° | 42.2° |
| C14 | C13 | H6 | H7 | 118.1° | 119.7° |
| C14 | C13 | C12 | H13 | 174.3° | 148.1° |
| C14 | C13 | C12 | H14 | 66.8° | 28.1° |
| C13 | C14 | H15 | H16 | 118.2° | 118.7° |
| C12 | C13 | C14 | N1 | 73.6° | 40.5° |
| C13 | C12 | C11 | H13 | 120.6° | 119.8° |
| C13 | C12 | C11 | H14 | 120.6° | 120.0° |
| C13 | C12 | C11 | C10 | 72.9° | 85.5° |
| C12 | C13 | H6 | H7 | 118.2° | 119.6° |
| C13 | C12 | C11 | H11 | 47.9° | 153.5° |
| C13 | C12 | C11 | H12 | 166.5° | 35.8° |
| C13 | C12 | H13 | H14 | 118.2° | 120.0° |
| C12 | C13 | C14 | H15 | 47.0° | 161.2° |
| C12 | C13 | C14 | H16 | 165.8° | 80.1° |
| C5 | C8 | N1 | C14 | 170.2° | 3.5° |
| C5 | C8 | N1 | C9 | 13.4° | 176.3° |
| C8 | C5 | C6 | C7 | 179.1° | 180.0° |
| C8 | C5 | C4 | H1 | 1.9° | 0.3° |
| C8 | C5 | C6 | H2 | 0.9° | 0.1° |
| N1 | C8 | C5 | C6 | 42.9° | 49.2° |
| C8 | N1 | C14 | C9 | 176.7° | 179.8° |
| C8 | N1 | C9 | C10 | 136.1° | 89.3° |
| C8 | N1 | C14 | H15 | 154.2° | 101.7° |
| C8 | N1 | C14 | H16 | 35.4° | 17.0° |
| C8 | N1 | C9 | H18 | 103.2° | 30.7° |
| C8 | N1 | C9 | H19 | 15.4° | 150.7° |
| C1 | O1 | C2 | C7 | 175.7° | 180.0° |
| O1 | C1 | H8 | H9 | 120.0° | 120.0° |
| O1 | C1 | H8 | H10 | 120.0° | 120.0° |
| O1 | C1 | H9 | H10 | 120.0° | 120.0° |
| C5 | C6 | C7 | C2 | 1.5° | 0.0° |
| C5 | C6 | C7 | H2 | 180.0° | 179.9° |
| C6 | C5 | C4 | H1 | 179.5° | 179.7° |
| C5 | C6 | C7 | H3 | 178.5° | 180.0° |
| C14 | N1 | C9 | C10 | 40.2° | 90.5° |
| N1 | C14 | C13 | H6 | 47.0° | 160.7° |
| N1 | C14 | C13 | H7 | 165.7° | 79.7° |
| N1 | C14 | H15 | H16 | 118.2° | 118.7° |
| C14 | N1 | C9 | H18 | 80.5° | 149.4° |
| C14 | N1 | C9 | H19 | 160.9° | 29.5° |
| O1 | C2 | C7 | C6 | 179.9° | 180.0° |
| O1 | C2 | C7 | H3 | 0.1° | 0.0° |
| C2 | O1 | C1 | H8 | 180.0° | 60.0° |
| C2 | O1 | C1 | H9 | 60.0° | 60.0° |
| C2 | O1 | C1 | H10 | 60.0° | 180.0° |
| O1 | C2 | C3 | H17 | 1.2° | 0.0° |
| C2 | C7 | C6 | H3 | 180.0° | 180.0° |
| C2 | C7 | C6 | H2 | 178.5° | 179.9° |
| C7 | C2 | C3 | H17 | 179.3° | 180.0° |
| C12 | C11 | C10 | H11 | 120.7° | 120.8° |
| C12 | C11 | C10 | H12 | 120.7° | 121.6° |
| C12 | C11 | C10 | C9 | 88.6° | 63.3° |
| C12 | C11 | C10 | H4 | 150.6° | 176.5° |
| C12 | C11 | C10 | H5 | 32.2° | 56.9° |
| C11 | C12 | C13 | H6 | 66.8° | 147.7° |
| C11 | C12 | C13 | H7 | 174.4° | 28.1° |
| C12 | C11 | H11 | H12 | 117.8° | 118.0° |
| C11 | C12 | H13 | H14 | 118.3° | 120.5° |
| N1 | C9 | C10 | C11 | 38.4° | 71.2° |
| N1 | C9 | C10 | H18 | 120.7° | 120.1° |
| N1 | C9 | C10 | H19 | 120.7° | 120.0° |
| N1 | C9 | C10 | H4 | 159.2° | 168.5° |
| N1 | C9 | C10 | H5 | 82.4° | 48.9° |
| C9 | N1 | C14 | H15 | 29.1° | 78.5° |
| C9 | N1 | C14 | H16 | 147.9° | 162.9° |
| N1 | C9 | H18 | H19 | 117.9° | 120.0° |
| C11 | C10 | C9 | H4 | 120.8° | 120.3° |
| C11 | C10 | C9 | H5 | 120.8° | 120.1° |
| C11 | C10 | H4 | H5 | 117.6° | 119.5° |
| C10 | C11 | H11 | H12 | 117.8° | 117.7° |
| C10 | C11 | C12 | H13 | 166.6° | 154.7° |
| C10 | C11 | C12 | H14 | 47.7° | 34.4° |
| C11 | C10 | C9 | H18 | 159.1° | 168.7° |
| C11 | C10 | C9 | H19 | 82.3° | 48.8° |
| C9 | C10 | H4 | H5 | 117.6° | 119.6° |
| C9 | C10 | C11 | H11 | 32.1° | 175.9° |
| C9 | C10 | C11 | H12 | 150.7° | 58.3° |
| C10 | C9 | H18 | H19 | 117.9° | 119.9° |
| H1 | C4 | C3 | H17 | 0.6° | 0.3° |
| H2 | C6 | C7 | H3 | 1.5° | 0.0° |
| H4 | C10 | C11 | H11 | 88.6° | 55.7° |
| H4 | C10 | C11 | H12 | 29.9° | 61.9° |
| H4 | C10 | C9 | H18 | 80.1° | 48.4° |
| H4 | C10 | C9 | H19 | 38.5° | 71.5° |
| H5 | C10 | C11 | H11 | 152.9° | 63.9° |
| H5 | C10 | C11 | H12 | 88.5° | 178.5° |
| H5 | C10 | C9 | H18 | 38.3° | 71.2° |
| H5 | C10 | C9 | H19 | 156.9° | 168.9° |
| H6 | C13 | C12 | H13 | 53.8° | 27.9° |
| H6 | C13 | C12 | H14 | 172.6° | 92.1° |
| H6 | C13 | C14 | H15 | 167.6° | 78.6° |
| H6 | C13 | C14 | H16 | 73.6° | 40.1° |
| H7 | C13 | C12 | H13 | 65.0° | 91.6° |
| H7 | C13 | C12 | H14 | 53.8° | 148.4° |
| H7 | C13 | C14 | H15 | 73.6° | 41.0° |
| H7 | C13 | C14 | H16 | 45.2° | 159.7° |
| H8 | C1 | H9 | H10 | 120.0° | 120.0° |
| H11 | C11 | C12 | H13 | 72.7° | 33.8° |
| H11 | C11 | C12 | H14 | 168.4° | 86.5° |
| H12 | C11 | C12 | H13 | 45.9° | 83.9° |
| H12 | C11 | C12 | H14 | 73.0° | 155.8° |
