LFG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | N2 | sing | 1.29Å | 1.40Å | Aromatic |
| N1 | C4 | doub | 1.30Å | 1.29Å | Aromatic |
| N2 | C5 | doub | 1.31Å | 1.31Å | Aromatic |
| C2 | C3 | sing | 1.53Å | 1.51Å | |
| C2 | C1 | sing | 1.53Å | 1.48Å | |
| C4 | C3 | sing | 1.51Å | 1.45Å | |
| C4 | O1 | sing | 1.35Å | 1.36Å | Aromatic |
| C3 | C1 | sing | 1.53Å | 1.51Å | |
| C5 | O1 | sing | 1.35Å | 1.36Å | Aromatic |
| C5 | N3 | sing | 1.38Å | 1.41Å | |
| N3 | C6 | sing | 1.46Å | 1.47Å | |
| C12 | C6 | sing | 1.50Å | 1.53Å | |
| C12 | C11 | sing | 1.54Å | 1.51Å | |
| C6 | C7 | sing | 1.54Å | 1.53Å | |
| C11 | C10 | sing | 1.54Å | 1.51Å | |
| C7 | C8 | sing | 1.46Å | 1.51Å | |
| C10 | C9 | sing | 1.50Å | 1.51Å | |
| C8 | C9 | sing | 1.54Å | 1.50Å | |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | 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 | |
| C2 | H15 | sing | 1.09Å | 1.10Å | |
| C2 | H16 | sing | 1.09Å | 1.10Å | |
| C3 | H17 | sing | 1.09Å | 1.10Å | |
| 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) |
| N2 | N1 | C4 | 107.7° | 109.6° |
| N1 | N2 | C5 | 106.4° | 109.3° |
| N1 | C4 | C3 | 129.8° | 126.2° |
| N1 | C4 | O1 | 110.3° | 107.6° |
| N2 | C5 | O1 | 110.3° | 107.3° |
| N2 | C5 | N3 | 128.1° | 126.4° |
| C3 | C2 | C1 | 60.6° | 60.0° |
| C2 | C3 | C4 | 118.8° | 117.5° |
| C2 | C3 | C1 | 58.7° | 60.0° |
| C3 | C2 | H15 | 119.9° | 117.5° |
| C3 | C2 | H16 | 119.9° | 117.5° |
| C2 | C3 | H17 | 115.6° | 117.5° |
| C2 | C1 | C3 | 60.7° | 60.1° |
| C2 | C1 | H9 | 119.8° | 117.5° |
| C2 | C1 | H10 | 119.9° | 117.5° |
| C1 | C2 | H15 | 119.9° | 117.5° |
| C1 | C2 | H16 | 119.9° | 117.5° |
| C3 | C4 | O1 | 119.9° | 126.2° |
| C4 | C3 | C1 | 118.8° | 117.5° |
| C4 | C3 | H17 | 116.7° | 115.5° |
| C4 | O1 | C5 | 105.3° | 106.3° |
| C3 | C1 | H9 | 119.9° | 117.5° |
| C3 | C1 | H10 | 119.9° | 117.5° |
| C1 | C3 | H17 | 115.7° | 117.6° |
| O1 | C5 | N3 | 121.6° | 126.3° |
| C5 | N3 | C6 | 121.2° | 120.0° |
| C5 | N3 | H1 | 106.5° | 120.0° |
| N3 | C6 | C12 | 109.2° | 109.7° |
| N3 | C6 | C7 | 109.4° | 109.6° |
| C6 | N3 | H1 | 106.5° | 120.0° |
| N3 | C6 | H2 | 107.8° | 109.7° |
| C6 | C12 | C11 | 118.2° | 112.5° |
| C12 | C6 | C7 | 116.0° | 108.5° |
| C12 | C6 | H2 | 107.1° | 109.8° |
| C6 | C12 | H13 | 107.3° | 108.8° |
| C6 | C12 | H14 | 107.2° | 108.9° |
| C12 | C11 | C10 | 115.8° | 112.8° |
| C12 | C11 | H11 | 107.8° | 108.8° |
| C12 | C11 | H12 | 107.9° | 108.7° |
| C11 | C12 | H13 | 107.2° | 108.9° |
| C11 | C12 | H14 | 107.3° | 108.9° |
| C6 | C7 | C8 | 112.4° | 112.4° |
| C7 | C6 | H2 | 107.1° | 109.6° |
| C6 | C7 | H3 | 108.7° | 108.9° |
| C6 | C7 | H4 | 108.7° | 108.9° |
| C11 | C10 | C9 | 115.3° | 112.5° |
| C11 | C10 | H7 | 108.0° | 108.9° |
| C11 | C10 | H8 | 108.0° | 108.7° |
| C10 | C11 | H11 | 107.9° | 108.9° |
| C10 | C11 | H12 | 107.9° | 108.8° |
| C7 | C8 | C9 | 114.9° | 112.4° |
| C8 | C7 | H3 | 108.7° | 108.9° |
| C8 | C7 | H4 | 108.7° | 108.9° |
| C7 | C8 | H5 | 108.1° | 109.0° |
| C7 | C8 | H6 | 108.1° | 108.9° |
| C10 | C9 | C8 | 115.0° | 108.5° |
| C9 | C10 | H7 | 108.0° | 108.9° |
| C9 | C10 | H8 | 108.0° | 108.9° |
| C10 | C9 | H18 | 108.1° | 109.6° |
| C10 | C9 | H19 | 108.1° | 109.7° |
| C9 | C8 | H5 | 108.1° | 108.9° |
| C9 | C8 | H6 | 108.1° | 108.8° |
| C8 | C9 | H18 | 108.1° | 109.6° |
| C8 | C9 | H19 | 108.1° | 109.6° |
| H3 | C7 | H4 | 109.5° | 108.8° |
| H5 | C8 | H6 | 109.5° | 108.8° |
| H7 | C10 | H8 | 109.5° | 108.8° |
| H9 | C1 | H10 | 109.5° | 115.5° |
| H11 | C11 | H12 | 109.5° | 108.8° |
| H13 | C12 | H14 | 109.4° | 108.7° |
| H15 | C2 | H16 | 109.4° | 115.6° |
| H18 | C9 | H19 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | N1 | C4 | C3 | 179.2° | 180.0° |
| N2 | N1 | C4 | O1 | 1.2° | 0.0° |
| N1 | N2 | C5 | O1 | 0.4° | 0.0° |
| N1 | N2 | C5 | N3 | 179.4° | 180.0° |
| C4 | N1 | N2 | C5 | 1.0° | 0.0° |
| N1 | C4 | C3 | C2 | 44.8° | 60.0° |
| N1 | C4 | C3 | O1 | 177.9° | 179.9° |
| N1 | C4 | C3 | C1 | 112.7° | 8.6° |
| N1 | C4 | O1 | C5 | 0.9° | 0.0° |
| N1 | C4 | C3 | H17 | 101.2° | 154.4° |
| N2 | C5 | O1 | C4 | 0.2° | 0.0° |
| N2 | C5 | O1 | N3 | 179.8° | 179.9° |
| N2 | C5 | N3 | C6 | 162.6° | 0.1° |
| N2 | C5 | N3 | H1 | 41.0° | 180.0° |
| C3 | C2 | C1 | H15 | 109.6° | 107.4° |
| C3 | C2 | C1 | H16 | 109.6° | 107.5° |
| C2 | C3 | C4 | C1 | 68.0° | 68.6° |
| C2 | C3 | C4 | H17 | 146.0° | 145.6° |
| C2 | C3 | C4 | O1 | 133.1° | 120.0° |
| C2 | C3 | C1 | H17 | 105.6° | 107.5° |
| C3 | C2 | C1 | H9 | 109.7° | 107.5° |
| C3 | C2 | C1 | H10 | 109.7° | 107.5° |
| C3 | C2 | H15 | H16 | 144.4° | 145.7° |
| C2 | C1 | H9 | H10 | 144.3° | 145.7° |
| C1 | C2 | H15 | H16 | 144.4° | 145.7° |
| C4 | C3 | C1 | H17 | 146.4° | 145.1° |
| C3 | C4 | O1 | C5 | 179.2° | 180.0° |
| C4 | C3 | C1 | H9 | 1.7° | 0.1° |
| C4 | C3 | C1 | H10 | 142.4° | 145.0° |
| C4 | C3 | C2 | H15 | 1.7° | 145.0° |
| C4 | C3 | C2 | H16 | 142.4° | 0.0° |
| O1 | C4 | C3 | C1 | 65.1° | 171.5° |
| C4 | O1 | C5 | N3 | 179.9° | 179.9° |
| O1 | C4 | C3 | H17 | 80.9° | 25.7° |
| C3 | C1 | H9 | H10 | 144.4° | 145.6° |
| O1 | C5 | N3 | C6 | 17.6° | 180.0° |
| O1 | C5 | N3 | H1 | 139.2° | 0.0° |
| C5 | N3 | C6 | H1 | 121.6° | 180.0° |
| C5 | N3 | C6 | C12 | 87.6° | 86.0° |
| C5 | N3 | C6 | C7 | 144.6° | 155.0° |
| C5 | N3 | C6 | H2 | 28.4° | 34.7° |
| N3 | C6 | C12 | C7 | 124.1° | 119.7° |
| N3 | C6 | C12 | H2 | 116.5° | 120.6° |
| N3 | C6 | C12 | C11 | 132.4° | 146.2° |
| N3 | C6 | C7 | H2 | 116.6° | 120.4° |
| N3 | C6 | C7 | C8 | 162.9° | 160.3° |
| N3 | C6 | C7 | H3 | 76.7° | 78.9° |
| N3 | C6 | C7 | H4 | 42.5° | 39.6° |
| N3 | C6 | C12 | H13 | 106.4° | 25.4° |
| N3 | C6 | C12 | H14 | 11.1° | 93.0° |
| C6 | C12 | C11 | H13 | 121.3° | 120.7° |
| C6 | C12 | C11 | H14 | 121.2° | 120.8° |
| C12 | C6 | C7 | H2 | 119.4° | 119.9° |
| C6 | C12 | C11 | C10 | 61.1° | 41.7° |
| C12 | C6 | C7 | C8 | 73.1° | 80.0° |
| C12 | C6 | N3 | H1 | 34.0° | 94.0° |
| C12 | C6 | C7 | H3 | 47.3° | 40.8° |
| C12 | C6 | C7 | H4 | 166.5° | 159.3° |
| C6 | C12 | C11 | H11 | 178.0° | 162.7° |
| C6 | C12 | C11 | H12 | 59.8° | 79.0° |
| C6 | C12 | H13 | H14 | 116.0° | 118.5° |
| C11 | C12 | C6 | C7 | 8.2° | 94.2° |
| C12 | C11 | C10 | H11 | 120.9° | 120.9° |
| C12 | C11 | C10 | H12 | 120.9° | 120.7° |
| C12 | C11 | C10 | C9 | 82.6° | 41.8° |
| C11 | C12 | C6 | H2 | 111.2° | 25.6° |
| C12 | C11 | C10 | H7 | 38.3° | 79.1° |
| C12 | C11 | C10 | H8 | 156.6° | 162.5° |
| C12 | C11 | H11 | H12 | 117.2° | 118.3° |
| C11 | C12 | H13 | H14 | 116.0° | 118.5° |
| C6 | C7 | C8 | H3 | 120.4° | 120.8° |
| C6 | C7 | C8 | H4 | 120.4° | 120.8° |
| C6 | C7 | C8 | C9 | 85.6° | 61.9° |
| C7 | C6 | N3 | H1 | 93.9° | 25.0° |
| C6 | C7 | H3 | H4 | 118.7° | 118.6° |
| C6 | C7 | C8 | H5 | 153.6° | 177.3° |
| C6 | C7 | C8 | H6 | 35.2° | 58.8° |
| C7 | C6 | C12 | H13 | 129.5° | 145.1° |
| C7 | C6 | C12 | H14 | 113.0° | 26.7° |
| C11 | C10 | C9 | H7 | 120.8° | 120.8° |
| C11 | C10 | C9 | H8 | 120.9° | 120.6° |
| C11 | C10 | C9 | C8 | 61.5° | 94.2° |
| C11 | C10 | H7 | H8 | 117.4° | 118.4° |
| C10 | C11 | H11 | H12 | 117.1° | 118.4° |
| C10 | C11 | C12 | H13 | 60.2° | 162.5° |
| C10 | C11 | C12 | H14 | 177.7° | 79.1° |
| C11 | C10 | C9 | H18 | 177.7° | 25.5° |
| C11 | C10 | C9 | H19 | 59.3° | 146.1° |
| C7 | C8 | C9 | C10 | 61.7° | 79.9° |
| C7 | C8 | C9 | H5 | 120.8° | 120.8° |
| C7 | C8 | C9 | H6 | 120.8° | 120.7° |
| C8 | C7 | C6 | H2 | 46.3° | 39.9° |
| C8 | C7 | H3 | H4 | 118.7° | 118.5° |
| C7 | C8 | H5 | H6 | 117.5° | 118.6° |
| C7 | C8 | C9 | H18 | 177.5° | 39.8° |
| C7 | C8 | C9 | H19 | 59.1° | 160.3° |
| C10 | C9 | C8 | H18 | 120.8° | 119.7° |
| C10 | C9 | C8 | H19 | 120.8° | 119.8° |
| C10 | C9 | C8 | H5 | 177.5° | 159.2° |
| C10 | C9 | C8 | H6 | 59.1° | 40.8° |
| C9 | C10 | H7 | H8 | 117.3° | 118.6° |
| C9 | C10 | C11 | H11 | 156.5° | 79.1° |
| C9 | C10 | C11 | H12 | 38.3° | 162.5° |
| C10 | C9 | H18 | H19 | 117.5° | 120.5° |
| C9 | C8 | C7 | H3 | 34.8° | 58.9° |
| C9 | C8 | C7 | H4 | 153.9° | 177.4° |
| C9 | C8 | H5 | H6 | 117.5° | 118.5° |
| C8 | C9 | C10 | H7 | 59.4° | 26.7° |
| C8 | C9 | C10 | H8 | 177.7° | 145.2° |
| C8 | C9 | H18 | H19 | 117.5° | 120.4° |
| H1 | N3 | C6 | H2 | 150.0° | 145.3° |
| H2 | C6 | C7 | H3 | 166.7° | 160.7° |
| H2 | C6 | C7 | H4 | 74.1° | 80.8° |
| H2 | C6 | C12 | H13 | 10.1° | 95.2° |
| H2 | C6 | C12 | H14 | 127.6° | 146.4° |
| H3 | C7 | C8 | H5 | 86.0° | 61.9° |
| H3 | C7 | C8 | H6 | 155.6° | 179.6° |
| H4 | C7 | C8 | H5 | 33.2° | 56.5° |
| H4 | C7 | C8 | H6 | 85.3° | 62.0° |
| H5 | C8 | C9 | H18 | 56.7° | 81.1° |
| H5 | C8 | C9 | H19 | 61.7° | 39.4° |
| H6 | C8 | C9 | H18 | 61.7° | 160.5° |
| H6 | C8 | C9 | H19 | 179.9° | 79.0° |
| H7 | C10 | C11 | H11 | 82.6° | 160.0° |
| H7 | C10 | C11 | H12 | 159.2° | 41.6° |
| H7 | C10 | C9 | H18 | 61.4° | 146.3° |
| H7 | C10 | C9 | H19 | 179.8° | 93.1° |
| H8 | C10 | C11 | H11 | 35.7° | 41.5° |
| H8 | C10 | C11 | H12 | 82.5° | 76.8° |
| H8 | C10 | C9 | H18 | 56.9° | 95.1° |
| H8 | C10 | C9 | H19 | 61.5° | 25.5° |
| H9 | C1 | C2 | H15 | 0.0° | 145.0° |
| H9 | C1 | C2 | H16 | 140.7° | 0.0° |
| H9 | C1 | C3 | H17 | 144.8° | 145.0° |
| H10 | C1 | C2 | H15 | 140.7° | 0.1° |
| H10 | C1 | C2 | H16 | 0.0° | 145.0° |
| H10 | C1 | C3 | H17 | 4.0° | 0.1° |
| H11 | C11 | C12 | H13 | 60.7° | 76.6° |
| H11 | C11 | C12 | H14 | 56.8° | 41.8° |
| H12 | C11 | C12 | H13 | 178.9° | 41.7° |
| H12 | C11 | C12 | H14 | 61.5° | 160.1° |
| H15 | C2 | C3 | H17 | 144.6° | 0.1° |
| H16 | C2 | C3 | H17 | 3.9° | 145.0° |
