LFI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C6 | doub | 1.21Å | 1.18Å | |
| C8 | C10 | sing | 1.53Å | 1.53Å | |
| C8 | C4 | sing | 1.51Å | 1.53Å | |
| C1 | N2 | sing | 1.47Å | 1.46Å | |
| C1 | N1 | sing | 1.47Å | 1.45Å | |
| C6 | N2 | sing | 1.35Å | 1.44Å | |
| C6 | C7 | sing | 1.51Å | 1.53Å | |
| C4 | N1 | sing | 1.35Å | 1.44Å | |
| C4 | O2 | doub | 1.21Å | 1.18Å | |
| N2 | C2 | sing | 1.47Å | 1.46Å | |
| N1 | C3 | sing | 1.47Å | 1.45Å | |
| C7 | C12 | sing | 1.53Å | 1.53Å | |
| C3 | N3 | sing | 1.47Å | 1.46Å | |
| C2 | N3 | sing | 1.47Å | 1.46Å | |
| N3 | C5 | sing | 1.35Å | 1.44Å | |
| C5 | O3 | doub | 1.21Å | 1.19Å | |
| C5 | C9 | sing | 1.51Å | 1.53Å | |
| C9 | C11 | sing | 1.53Å | 1.52Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C2 | H12 | sing | 1.09Å | 1.10Å | |
| C2 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C3 | H15 | sing | 1.09Å | 1.10Å | |
| C7 | H16 | sing | 1.09Å | 1.10Å | |
| C7 | H17 | sing | 1.09Å | 1.10Å | |
| C8 | H18 | sing | 1.09Å | 1.10Å | |
| C8 | H19 | sing | 1.09Å | 1.10Å | |
| C9 | H20 | sing | 1.09Å | 1.10Å | |
| C9 | H21 | sing | 1.09Å | 1.10Å | |
| C10 | BR1 | sing | 1.97Å | 1.73Å | |
| C12 | BR2 | sing | 1.97Å | 1.77Å | |
| C11 | BR3 | sing | 1.97Å | 1.83Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C6 | N2 | 116.7° | 120.0° |
| O1 | C6 | C7 | 121.6° | 120.0° |
| C10 | C8 | C4 | 109.2° | 109.4° |
| C8 | C10 | H1 | 114.8° | 109.4° |
| C8 | C10 | H2 | 114.8° | 109.5° |
| C10 | C8 | H18 | 109.5° | 109.5° |
| C10 | C8 | H19 | 109.5° | 109.5° |
| C8 | C10 | BR1 | 87.0° | 109.5° |
| C8 | C4 | N1 | 122.2° | 120.0° |
| C8 | C4 | O2 | 120.7° | 120.0° |
| C4 | C8 | H18 | 109.5° | 109.5° |
| C4 | C8 | H19 | 109.5° | 109.4° |
| N2 | C1 | N1 | 104.3° | 108.1° |
| C1 | N2 | C6 | 120.6° | 120.8° |
| C1 | N2 | C2 | 112.1° | 118.3° |
| N2 | C1 | H10 | 110.7° | 109.8° |
| N2 | C1 | H11 | 110.7° | 109.7° |
| C1 | N1 | C4 | 125.9° | 120.8° |
| C1 | N1 | C3 | 110.5° | 118.3° |
| N1 | C1 | H10 | 110.7° | 109.8° |
| N1 | C1 | H11 | 110.8° | 109.7° |
| N2 | C6 | C7 | 121.6° | 120.0° |
| C6 | N2 | C2 | 126.9° | 120.9° |
| C6 | C7 | C12 | 112.7° | 109.5° |
| C6 | C7 | H16 | 108.7° | 109.4° |
| C6 | C7 | H17 | 108.6° | 109.5° |
| N1 | C4 | O2 | 117.0° | 120.0° |
| C4 | N1 | C3 | 123.1° | 120.9° |
| N2 | C2 | N3 | 109.0° | 108.1° |
| N2 | C2 | H12 | 109.6° | 109.7° |
| N2 | C2 | H13 | 109.6° | 109.7° |
| N1 | C3 | N3 | 108.3° | 108.1° |
| N1 | C3 | H14 | 109.8° | 109.8° |
| N1 | C3 | H15 | 109.7° | 109.8° |
| C7 | C12 | H7 | 108.0° | 109.5° |
| C7 | C12 | H8 | 108.0° | 109.5° |
| C12 | C7 | H16 | 108.6° | 109.5° |
| C12 | C7 | H17 | 108.7° | 109.5° |
| C7 | C12 | BR2 | 115.2° | 109.5° |
| C3 | N3 | C2 | 112.3° | 118.3° |
| C3 | N3 | C5 | 123.7° | 120.9° |
| N3 | C3 | H14 | 109.8° | 109.7° |
| N3 | C3 | H15 | 109.8° | 109.7° |
| C2 | N3 | C5 | 123.7° | 120.9° |
| N3 | C2 | H12 | 109.6° | 109.8° |
| N3 | C2 | H13 | 109.6° | 109.7° |
| N3 | C5 | O3 | 118.2° | 120.0° |
| N3 | C5 | C9 | 120.5° | 120.0° |
| O3 | C5 | C9 | 121.3° | 120.0° |
| C5 | C9 | C11 | 112.4° | 109.5° |
| C5 | C9 | H20 | 108.7° | 109.5° |
| C5 | C9 | H21 | 108.7° | 109.5° |
| C9 | C11 | H4 | 107.7° | 109.5° |
| C9 | C11 | H5 | 107.7° | 109.5° |
| C11 | C9 | H20 | 108.7° | 109.4° |
| C11 | C9 | H21 | 108.7° | 109.4° |
| C9 | C11 | BR3 | 116.6° | 109.5° |
| H1 | C10 | H2 | 109.5° | 109.5° |
| H1 | C10 | BR1 | 114.7° | 109.4° |
| H2 | C10 | BR1 | 114.8° | 109.5° |
| H4 | C11 | H5 | 109.5° | 109.5° |
| H4 | C11 | BR3 | 107.7° | 109.4° |
| H5 | C11 | BR3 | 107.7° | 109.4° |
| H7 | C12 | H8 | 109.5° | 109.5° |
| H7 | C12 | BR2 | 108.0° | 109.4° |
| H8 | C12 | BR2 | 108.0° | 109.5° |
| H10 | C1 | H11 | 109.5° | 109.7° |
| H12 | C2 | H13 | 109.5° | 109.8° |
| H14 | C3 | H15 | 109.5° | 109.7° |
| H16 | C7 | H17 | 109.5° | 109.5° |
| H18 | C8 | H19 | 109.5° | 109.5° |
| H20 | C9 | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C6 | N2 | C1 | 4.6° | 0.0° |
| O1 | C6 | N2 | C7 | 179.6° | 180.0° |
| O1 | C6 | N2 | C2 | 176.6° | 180.0° |
| O1 | C6 | C7 | C12 | 88.4° | 0.0° |
| O1 | C6 | C7 | H16 | 32.0° | 120.0° |
| O1 | C6 | C7 | H17 | 151.1° | 120.0° |
| C10 | C8 | C4 | H18 | 120.0° | 120.0° |
| C10 | C8 | C4 | H19 | 119.9° | 120.0° |
| C10 | C8 | C4 | N1 | 170.1° | 180.0° |
| C10 | C8 | C4 | O2 | 7.4° | 0.0° |
| C8 | C10 | H1 | H2 | 130.7° | 120.0° |
| C8 | C10 | H1 | BR1 | 98.5° | 120.0° |
| C8 | C10 | H2 | BR1 | 98.5° | 120.0° |
| C10 | C8 | H18 | H19 | 120.1° | 120.0° |
| C8 | C4 | N1 | C1 | 7.1° | 180.0° |
| C8 | C4 | N1 | O2 | 177.6° | 180.0° |
| C8 | C4 | N1 | C3 | 178.1° | 0.0° |
| C4 | C8 | C10 | H1 | 50.4° | 60.1° |
| C4 | C8 | C10 | H2 | 77.7° | 60.0° |
| C4 | C8 | H18 | H19 | 120.1° | 120.0° |
| C4 | C8 | C10 | BR1 | 166.3° | 180.0° |
| N2 | C1 | N1 | H10 | 119.2° | 119.7° |
| N2 | C1 | N1 | H11 | 119.2° | 119.6° |
| C1 | N2 | C6 | C2 | 172.1° | 180.0° |
| C1 | N2 | C6 | C7 | 175.8° | 180.0° |
| N2 | C1 | N1 | C4 | 105.9° | 130.3° |
| N2 | C1 | N1 | C3 | 66.0° | 49.7° |
| C1 | N2 | C2 | N3 | 57.8° | 49.7° |
| N2 | C1 | H10 | H11 | 122.4° | 120.7° |
| C1 | N2 | C2 | H12 | 177.7° | 169.4° |
| C1 | N2 | C2 | H13 | 62.2° | 70.0° |
| N1 | C1 | N2 | C6 | 109.8° | 130.3° |
| C1 | N1 | C4 | C3 | 170.9° | 180.0° |
| C1 | N1 | C4 | O2 | 175.2° | 0.0° |
| N1 | C1 | N2 | C2 | 63.3° | 49.7° |
| C1 | N1 | C3 | N3 | 63.3° | 49.7° |
| N1 | C1 | H10 | H11 | 122.4° | 120.6° |
| C1 | N1 | C3 | H14 | 56.5° | 69.9° |
| C1 | N1 | C3 | H15 | 176.8° | 169.4° |
| N2 | C6 | C7 | C12 | 92.0° | 180.0° |
| C6 | N2 | C2 | N3 | 114.9° | 130.3° |
| C6 | N2 | C1 | H10 | 131.0° | 10.6° |
| C6 | N2 | C1 | H11 | 9.4° | 110.1° |
| C6 | N2 | C2 | H12 | 5.1° | 10.6° |
| C6 | N2 | C2 | H13 | 125.2° | 110.1° |
| N2 | C6 | C7 | H16 | 147.6° | 60.1° |
| N2 | C6 | C7 | H17 | 28.5° | 60.0° |
| C7 | C6 | N2 | C2 | 3.8° | 0.1° |
| C6 | C7 | C12 | H16 | 120.5° | 119.9° |
| C6 | C7 | C12 | H17 | 120.5° | 120.0° |
| C6 | C7 | C12 | H7 | 154.7° | 60.0° |
| C6 | C7 | C12 | H8 | 87.0° | 60.0° |
| C6 | C7 | H16 | H17 | 118.5° | 120.0° |
| C6 | C7 | C12 | BR2 | 33.9° | 180.0° |
| C4 | N1 | C3 | N3 | 108.8° | 130.3° |
| C4 | N1 | C1 | H10 | 134.9° | 10.6° |
| C4 | N1 | C1 | H11 | 13.3° | 110.0° |
| C4 | N1 | C3 | H14 | 131.3° | 110.0° |
| C4 | N1 | C3 | H15 | 11.0° | 10.7° |
| N1 | C4 | C8 | H18 | 69.9° | 60.0° |
| N1 | C4 | C8 | H19 | 50.2° | 60.0° |
| O2 | C4 | N1 | C3 | 4.3° | 179.9° |
| O2 | C4 | C8 | H18 | 112.5° | 120.0° |
| O2 | C4 | C8 | H19 | 127.4° | 120.0° |
| N2 | C2 | N3 | C3 | 52.7° | 49.7° |
| N2 | C2 | N3 | H12 | 119.9° | 119.7° |
| N2 | C2 | N3 | H13 | 119.9° | 119.6° |
| N2 | C2 | N3 | C5 | 122.1° | 130.3° |
| C2 | N2 | C1 | H10 | 55.8° | 169.4° |
| C2 | N2 | C1 | H11 | 177.5° | 69.9° |
| N2 | C2 | H12 | H13 | 120.2° | 120.7° |
| N1 | C3 | N3 | H14 | 119.8° | 119.7° |
| N1 | C3 | N3 | H15 | 119.8° | 119.7° |
| N1 | C3 | N3 | C2 | 55.6° | 49.7° |
| N1 | C3 | N3 | C5 | 119.2° | 130.3° |
| C3 | N1 | C1 | H10 | 53.2° | 169.4° |
| C3 | N1 | C1 | H11 | 174.9° | 69.9° |
| N1 | C3 | H14 | H15 | 120.5° | 120.7° |
| C7 | C12 | H7 | H8 | 117.4° | 120.0° |
| C7 | C12 | H7 | BR2 | 125.2° | 120.0° |
| C7 | C12 | H8 | BR2 | 125.2° | 120.0° |
| C12 | C7 | H16 | H17 | 118.6° | 120.0° |
| C3 | N3 | C2 | C5 | 174.8° | 180.0° |
| C3 | N3 | C5 | O3 | 177.8° | 180.0° |
| C3 | N3 | C5 | C9 | 3.2° | 0.0° |
| C3 | N3 | C2 | H12 | 172.6° | 169.3° |
| C3 | N3 | C2 | H13 | 67.2° | 69.9° |
| N3 | C3 | H14 | H15 | 120.5° | 120.6° |
| C2 | N3 | C5 | O3 | 3.7° | 0.0° |
| C2 | N3 | C5 | C9 | 177.3° | 180.0° |
| N3 | C2 | H12 | H13 | 120.2° | 120.7° |
| C2 | N3 | C3 | H14 | 64.2° | 70.0° |
| C2 | N3 | C3 | H15 | 175.4° | 169.4° |
| N3 | C5 | O3 | C9 | 179.0° | 180.0° |
| N3 | C5 | C9 | C11 | 158.3° | 180.0° |
| C5 | N3 | C2 | H12 | 2.2° | 10.6° |
| C5 | N3 | C2 | H13 | 118.0° | 110.1° |
| C5 | N3 | C3 | H14 | 121.0° | 110.0° |
| C5 | N3 | C3 | H15 | 0.7° | 10.6° |
| N3 | C5 | C9 | H20 | 81.3° | 60.1° |
| N3 | C5 | C9 | H21 | 37.9° | 60.0° |
| O3 | C5 | C9 | C11 | 22.7° | 0.0° |
| O3 | C5 | C9 | H20 | 97.7° | 120.0° |
| O3 | C5 | C9 | H21 | 143.1° | 119.9° |
| C5 | C9 | C11 | H20 | 120.4° | 120.0° |
| C5 | C9 | C11 | H21 | 120.4° | 120.0° |
| C5 | C9 | C11 | H4 | 65.6° | 60.0° |
| C5 | C9 | C11 | H5 | 176.4° | 60.0° |
| C5 | C9 | H20 | H21 | 118.7° | 120.1° |
| C5 | C9 | C11 | BR3 | 55.4° | 180.0° |
| C9 | C11 | H4 | H5 | 116.8° | 120.0° |
| C9 | C11 | H4 | BR3 | 126.5° | 120.0° |
| C9 | C11 | H5 | BR3 | 126.5° | 120.0° |
| C11 | C9 | H20 | H21 | 118.6° | 120.0° |
| H1 | C10 | H2 | BR1 | 130.7° | 120.0° |
| H1 | C10 | C8 | H18 | 69.6° | 60.0° |
| H1 | C10 | C8 | H19 | 170.4° | 180.0° |
| H2 | C10 | C8 | H18 | 162.3° | NaN° |
| H2 | C10 | C8 | H19 | 42.2° | 60.0° |
| H4 | C11 | H5 | BR3 | 116.8° | 120.0° |
| H4 | C11 | C9 | H20 | 54.8° | 60.0° |
| H4 | C11 | C9 | H21 | 173.9° | 180.0° |
| H5 | C11 | C9 | H20 | 63.2° | 180.0° |
| H5 | C11 | C9 | H21 | 56.0° | 60.0° |
| H7 | C12 | H8 | BR2 | 117.4° | 120.0° |
| H7 | C12 | C7 | H16 | 34.2° | 59.9° |
| H7 | C12 | C7 | H17 | 84.9° | 180.0° |
| H8 | C12 | C7 | H16 | 152.5° | 179.9° |
| H8 | C12 | C7 | H17 | 33.5° | 60.0° |
| H16 | C7 | C12 | BR2 | 86.6° | 60.1° |
| H17 | C7 | C12 | BR2 | 154.3° | 60.0° |
| H18 | C8 | C10 | BR1 | 46.4° | 60.0° |
| H19 | C8 | C10 | BR1 | 73.7° | 60.0° |
| H20 | C9 | C11 | BR3 | 175.8° | 60.0° |
| H21 | C9 | C11 | BR3 | 65.0° | 60.0° |
