LGV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C1 | doub | 1.36Å | 1.38Å | Aromatic |
| C1 | C3 | sing | 1.40Å | 1.42Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C8 | C2 | doub | 1.40Å | 1.40Å | Aromatic |
| C2 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C9 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C12 | doub | 1.39Å | 1.38Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C11 | doub | 1.36Å | 1.43Å | Aromatic |
| C5 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
| C6 | N20 | doub | 1.32Å | 1.34Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | N25 | sing | 1.35Å | 1.37Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | C8 | sing | 1.48Å | 1.49Å | |
| N25 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C13 | sing | 1.41Å | 1.44Å | Aromatic |
| C18 | C10 | sing | 1.51Å | 1.53Å | |
| C10 | N24 | doub | 1.31Å | 1.36Å | Aromatic |
| N26 | C11 | sing | 1.39Å | 1.37Å | |
| C11 | N21 | sing | 1.36Å | 1.34Å | Aromatic |
| N20 | C12 | sing | 1.32Å | 1.35Å | Aromatic |
| C12 | F29 | sing | 1.35Å | 1.33Å | |
| N22 | C13 | doub | 1.32Å | 1.31Å | Aromatic |
| C13 | N26 | sing | 1.38Å | 1.39Å | |
| C19 | C14 | sing | 1.51Å | 1.51Å | |
| N23 | C14 | doub | 1.30Å | 1.30Å | Aromatic |
| C14 | N22 | sing | 1.33Å | 1.37Å | Aromatic |
| N27 | C15 | sing | 1.35Å | 1.37Å | |
| O28 | C15 | doub | 1.22Å | 1.23Å | |
| C16 | C17 | sing | 1.53Å | 1.50Å | |
| C16 | C18 | sing | 1.53Å | 1.50Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C17 | C18 | sing | 1.53Å | 1.51Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C19 | N27 | sing | 1.46Å | 1.45Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| N21 | N24 | sing | 1.40Å | 1.35Å | Aromatic |
| N23 | N25 | sing | 1.40Å | 1.36Å | Aromatic |
| N26 | HN26 | sing | 0.97Å | 1.00Å | |
| N27 | HN27 | sing | 0.97Å | 1.00Å | |
| N21 | HN21 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C1 | C3 | 107.7° | 107.9° |
| C7 | C1 | H1 | 126.2° | 126.1° |
| C1 | C7 | N25 | 107.7° | 109.1° |
| C1 | C7 | H7 | 126.1° | 125.4° |
| C3 | C1 | H1 | 126.2° | 126.0° |
| C1 | C3 | C9 | 107.0° | 106.8° |
| C1 | C3 | H3 | 126.5° | 126.6° |
| C8 | C2 | C4 | 118.8° | 118.3° |
| C8 | C2 | H2 | 120.6° | 120.8° |
| C2 | C8 | C6 | 118.2° | 118.9° |
| C2 | C8 | C15 | 125.0° | 120.5° |
| C4 | C2 | H2 | 120.6° | 120.9° |
| C2 | C4 | C12 | 117.7° | 119.3° |
| C2 | C4 | H4 | 121.2° | 120.3° |
| C9 | C3 | H3 | 126.5° | 126.6° |
| C3 | C9 | N25 | 108.1° | 107.6° |
| C3 | C9 | C13 | 133.1° | 133.8° |
| C12 | C4 | H4 | 121.1° | 120.4° |
| C4 | C12 | N20 | 125.0° | 121.1° |
| C4 | C12 | F29 | 118.9° | 119.5° |
| C11 | C5 | C10 | 105.4° | 107.9° |
| C11 | C5 | H5 | 127.3° | 126.1° |
| C5 | C11 | N26 | 128.4° | 126.3° |
| C5 | C11 | N21 | 109.7° | 107.5° |
| C10 | C5 | H5 | 127.3° | 126.1° |
| C5 | C10 | C18 | 128.3° | 125.8° |
| C5 | C10 | N24 | 106.5° | 108.4° |
| C8 | C6 | N20 | 124.0° | 120.6° |
| C8 | C6 | H6 | 118.0° | 119.7° |
| C6 | C8 | C15 | 116.8° | 120.5° |
| N20 | C6 | H6 | 118.0° | 119.7° |
| C6 | N20 | C12 | 116.3° | 121.8° |
| N25 | C7 | H7 | 126.1° | 125.4° |
| C7 | N25 | C9 | 109.5° | 108.5° |
| C7 | N25 | N23 | 126.2° | 133.2° |
| C8 | C15 | N27 | 116.2° | 120.0° |
| C8 | C15 | O28 | 119.7° | 120.0° |
| N25 | C9 | C13 | 118.8° | 118.6° |
| C9 | N25 | N23 | 124.2° | 118.3° |
| C9 | C13 | N22 | 114.8° | 119.2° |
| C9 | C13 | N26 | 121.0° | 120.4° |
| C18 | C10 | N24 | 125.1° | 125.8° |
| C10 | C18 | C16 | 121.8° | 117.5° |
| C10 | C18 | C17 | 118.0° | 117.5° |
| C10 | C18 | H18 | 90.1° | 115.5° |
| C10 | N24 | N21 | 112.3° | 108.4° |
| N26 | C11 | N21 | 122.0° | 126.2° |
| C11 | N26 | C13 | 127.0° | 120.0° |
| C11 | N26 | HN26 | 116.5° | 120.0° |
| C11 | N21 | N24 | 106.1° | 107.8° |
| C11 | N21 | HN21 | 127.0° | 126.1° |
| N20 | C12 | F29 | 116.1° | 119.4° |
| N22 | C13 | N26 | 124.2° | 120.4° |
| C13 | N22 | C14 | 122.3° | 121.6° |
| C13 | N26 | HN26 | 116.5° | 120.0° |
| C19 | C14 | N23 | 120.0° | 118.9° |
| C19 | C14 | N22 | 113.7° | 118.8° |
| C14 | C19 | N27 | 105.0° | 109.5° |
| C14 | C19 | H19 | 111.0° | 109.5° |
| C14 | C19 | H19A | 111.0° | 109.5° |
| N23 | C14 | N22 | 126.3° | 122.3° |
| C14 | N23 | N25 | 113.6° | 120.1° |
| N27 | C15 | O28 | 124.0° | 120.0° |
| C15 | N27 | C19 | 122.1° | 120.0° |
| C15 | N27 | HN27 | 119.0° | 119.9° |
| C17 | C16 | C18 | 60.3° | 60.0° |
| C17 | C16 | H16 | 130.8° | 117.5° |
| C17 | C16 | H16A | 130.7° | 117.5° |
| C16 | C17 | C18 | 60.0° | 60.0° |
| C16 | C17 | H17 | 130.9° | 117.5° |
| C16 | C17 | H17A | 130.9° | 117.5° |
| C18 | C16 | H16 | 130.7° | 117.5° |
| C18 | C16 | H16A | 130.7° | 117.5° |
| C16 | C18 | C17 | 59.8° | 60.0° |
| C16 | C18 | H18 | 133.5° | 117.5° |
| H16 | C16 | H16A | 82.0° | 115.5° |
| C18 | C17 | H17 | 130.9° | 117.5° |
| C18 | C17 | H17A | 130.9° | 117.5° |
| C17 | C18 | H18 | 136.7° | 117.5° |
| H17 | C17 | H17A | 81.7° | 115.6° |
| N27 | C19 | H19 | 111.0° | 109.4° |
| N27 | C19 | H19A | 111.0° | 109.5° |
| C19 | N27 | HN27 | 118.9° | 120.0° |
| H19 | C19 | H19A | 107.9° | 109.4° |
| N24 | N21 | HN21 | 127.0° | 126.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C1 | C3 | H1 | 180.0° | 179.8° |
| C7 | C1 | C3 | C9 | 0.0° | 0.2° |
| C7 | C1 | C3 | H3 | 179.9° | 179.8° |
| C1 | C7 | N25 | H7 | 180.0° | 179.9° |
| C1 | C7 | N25 | C9 | 0.1° | 0.3° |
| C1 | C7 | N25 | N23 | 180.0° | 179.9° |
| C1 | C3 | C9 | H3 | 180.0° | 180.0° |
| C3 | C1 | C7 | N25 | 0.1° | 0.1° |
| C3 | C1 | C7 | H7 | 179.9° | 180.0° |
| C1 | C3 | C9 | N25 | 0.0° | 0.4° |
| C1 | C3 | C9 | C13 | 180.0° | 180.0° |
| H1 | C1 | C3 | C9 | 180.0° | 180.0° |
| H1 | C1 | C3 | H3 | 0.0° | 0.0° |
| H1 | C1 | C7 | N25 | 180.0° | 179.7° |
| H1 | C1 | C7 | H7 | 0.1° | 0.2° |
| C8 | C2 | C4 | H2 | 180.0° | 179.7° |
| C8 | C2 | C4 | C12 | 0.3° | 0.3° |
| C8 | C2 | C4 | H4 | 179.7° | 179.8° |
| C2 | C8 | C6 | C15 | 178.7° | 180.0° |
| C2 | C8 | C6 | N20 | 0.6° | 0.5° |
| C2 | C8 | C6 | H6 | 179.5° | 179.7° |
| C2 | C8 | C15 | N27 | 2.3° | 180.0° |
| C2 | C8 | C15 | O28 | 179.6° | 0.0° |
| C2 | C4 | C12 | H4 | 180.0° | 179.9° |
| C4 | C2 | C8 | C6 | 0.5° | 0.0° |
| C4 | C2 | C8 | C15 | 179.1° | 180.0° |
| C2 | C4 | C12 | N20 | 0.0° | 0.0° |
| C2 | C4 | C12 | F29 | 180.0° | 180.0° |
| H2 | C2 | C4 | C12 | 179.7° | 180.0° |
| H2 | C2 | C4 | H4 | 0.3° | 0.1° |
| H2 | C2 | C8 | C6 | 179.5° | 179.7° |
| H2 | C2 | C8 | C15 | 0.8° | 0.3° |
| C3 | C9 | N25 | C7 | 0.0° | 0.4° |
| C3 | C9 | N25 | C13 | 180.0° | 179.7° |
| C3 | C9 | C13 | N22 | 180.0° | 180.0° |
| C3 | C9 | C13 | N26 | 0.0° | 0.1° |
| C3 | C9 | N25 | N23 | 180.0° | 179.8° |
| H3 | C3 | C9 | N25 | 180.0° | 179.6° |
| H3 | C3 | C9 | C13 | 0.0° | 0.0° |
| C4 | C12 | N20 | C6 | 0.0° | 0.5° |
| C4 | C12 | N20 | F29 | 180.0° | 180.0° |
| H4 | C4 | C12 | N20 | 180.0° | 180.0° |
| H4 | C4 | C12 | F29 | 0.1° | 0.0° |
| C11 | C5 | C10 | H5 | 180.0° | 179.7° |
| C11 | C5 | C10 | C18 | 179.9° | 180.0° |
| C11 | C5 | C10 | N24 | 0.1° | 0.0° |
| C5 | C11 | N26 | N21 | 179.9° | 180.0° |
| C5 | C11 | N26 | C13 | 7.7° | 0.0° |
| C5 | C11 | N21 | N24 | 0.1° | 0.0° |
| C5 | C11 | N26 | HN26 | 172.3° | 180.0° |
| C5 | C11 | N21 | HN21 | 180.0° | 180.0° |
| C5 | C10 | C18 | N24 | 180.0° | 180.0° |
| C10 | C5 | C11 | N26 | 180.0° | 180.0° |
| C10 | C5 | C11 | N21 | 0.1° | 0.0° |
| C5 | C10 | C18 | C16 | 4.6° | 85.0° |
| C5 | C10 | C18 | C17 | 74.6° | 16.4° |
| C5 | C10 | C18 | H18 | 139.7° | 129.3° |
| C5 | C10 | N24 | N21 | 0.0° | 0.0° |
| H5 | C5 | C10 | C18 | 0.1° | 0.2° |
| H5 | C5 | C10 | N24 | 179.9° | 179.8° |
| H5 | C5 | C11 | N26 | 0.0° | 0.3° |
| H5 | C5 | C11 | N21 | 179.9° | 179.7° |
| C8 | C6 | N20 | H6 | 180.0° | 179.2° |
| C8 | C6 | N20 | C12 | 0.3° | 0.8° |
| C6 | C8 | C15 | N27 | 176.3° | 0.0° |
| C6 | C8 | C15 | O28 | 1.8° | 180.0° |
| N20 | C6 | C8 | C15 | 179.3° | 179.5° |
| C6 | N20 | C12 | F29 | 180.0° | 179.5° |
| H6 | C6 | C8 | C15 | 0.7° | 0.3° |
| H6 | C6 | N20 | C12 | 179.7° | 180.0° |
| C7 | N25 | C9 | N23 | 179.9° | 179.8° |
| C7 | N25 | C9 | C13 | 180.0° | 179.9° |
| C7 | N25 | N23 | C14 | 179.8° | 179.1° |
| H7 | C7 | N25 | C9 | 179.9° | 179.8° |
| H7 | C7 | N25 | N23 | 0.0° | 0.0° |
| C8 | C15 | N27 | O28 | 178.0° | 180.0° |
| C8 | C15 | N27 | C19 | 176.7° | 180.0° |
| C8 | C15 | N27 | HN27 | 3.3° | 0.0° |
| N25 | C9 | C13 | N22 | 0.0° | 0.4° |
| N25 | C9 | C13 | N26 | 179.9° | 179.6° |
| C9 | N25 | N23 | C14 | 0.2° | 0.7° |
| C9 | C13 | N26 | C11 | 178.2° | 180.0° |
| C9 | C13 | N22 | N26 | 180.0° | 179.9° |
| C9 | C13 | N22 | C14 | 0.2° | 0.0° |
| C13 | C9 | N25 | N23 | 0.0° | 0.1° |
| C9 | C13 | N26 | HN26 | 1.8° | 0.0° |
| C10 | C18 | C16 | C17 | 106.2° | 107.5° |
| C10 | C18 | C16 | H18 | 126.3° | 145.0° |
| C10 | C18 | C16 | H16 | 133.8° | 145.0° |
| C10 | C18 | C16 | H16A | 13.8° | 0.0° |
| C10 | C18 | C17 | H18 | 124.8° | 145.0° |
| C10 | C18 | C17 | H17 | 7.7° | 0.0° |
| C10 | C18 | C17 | H17A | 127.7° | 145.0° |
| C18 | C10 | N24 | N21 | 180.0° | 180.0° |
| C10 | N24 | N21 | C11 | 0.0° | 0.0° |
| N24 | C10 | C18 | C16 | 175.4° | 95.0° |
| N24 | C10 | C18 | C17 | 105.4° | 163.6° |
| N24 | C10 | C18 | H18 | 40.3° | 50.7° |
| C10 | N24 | N21 | HN21 | 180.0° | 180.0° |
| C11 | N26 | C13 | N22 | 1.8° | 0.1° |
| C11 | N26 | C13 | HN26 | 180.0° | 180.0° |
| N26 | C11 | N21 | N24 | 180.0° | 180.0° |
| N26 | C11 | N21 | HN21 | 0.0° | 0.0° |
| N21 | C11 | N26 | C13 | 172.2° | 180.0° |
| C11 | N21 | N24 | HN21 | 180.0° | 180.0° |
| N21 | C11 | N26 | HN26 | 7.8° | 0.0° |
| C13 | N22 | C14 | C19 | 179.7° | 180.0° |
| C13 | N22 | C14 | N23 | 0.5° | 0.8° |
| N22 | C13 | N26 | HN26 | 178.2° | 180.0° |
| N26 | C13 | N22 | C14 | 179.8° | 179.9° |
| C19 | C14 | N23 | N22 | 179.2° | 179.2° |
| C14 | C19 | N27 | C15 | 98.1° | 180.0° |
| C14 | C19 | N27 | H19 | 120.0° | 120.0° |
| C14 | C19 | N27 | H19A | 120.0° | 120.1° |
| C14 | C19 | H19 | H19A | 121.8° | 120.1° |
| C19 | C14 | N23 | N25 | 179.6° | 179.7° |
| C14 | C19 | N27 | HN27 | 81.9° | 0.1° |
| N23 | C14 | C19 | N27 | 112.1° | 0.8° |
| N23 | C14 | C19 | H19 | 127.9° | 120.8° |
| N23 | C14 | C19 | H19A | 7.9° | 119.2° |
| N22 | C14 | C19 | N27 | 67.2° | 180.0° |
| N22 | C14 | C19 | H19 | 52.8° | 60.1° |
| N22 | C14 | C19 | H19A | 172.8° | 60.0° |
| N22 | C14 | N23 | N25 | 0.4° | 1.2° |
| C15 | N27 | C19 | HN27 | 180.0° | 180.0° |
| C15 | N27 | C19 | H19 | 21.9° | 60.0° |
| C15 | N27 | C19 | H19A | 141.9° | 60.0° |
| O28 | C15 | N27 | C19 | 1.4° | 0.0° |
| O28 | C15 | N27 | HN27 | 178.7° | 180.0° |
| C17 | C16 | C18 | H16 | 120.0° | 107.5° |
| C17 | C16 | C18 | H16A | 120.0° | 107.5° |
| C17 | C16 | H16 | H16A | 138.5° | 145.7° |
| C16 | C17 | C18 | H17 | 120.0° | 107.5° |
| C16 | C17 | C18 | H17A | 120.0° | 107.5° |
| C16 | C17 | H17 | H17A | 138.6° | 145.7° |
| C17 | C16 | C18 | H18 | 127.5° | 107.5° |
| C18 | C16 | H16 | H16A | 138.5° | 145.7° |
| H16 | C16 | C17 | H17 | 120.0° | 145.0° |
| H16 | C16 | C17 | H17A | 0.0° | 0.1° |
| H16 | C16 | C18 | H18 | 7.5° | 0.1° |
| H16A | C16 | C17 | H17 | 0.0° | 0.0° |
| H16A | C16 | C17 | H17A | 120.0° | 145.0° |
| H16A | C16 | C18 | H18 | 112.5° | 145.0° |
| C18 | C17 | H17 | H17A | 138.6° | 145.7° |
| H17 | C17 | C18 | H18 | 117.1° | 145.0° |
| H17A | C17 | C18 | H18 | 2.9° | 0.0° |
| N27 | C19 | H19 | H19A | 121.8° | 119.9° |
| H19 | C19 | N27 | HN27 | 158.2° | 120.1° |
| H19A | C19 | N27 | HN27 | 38.1° | 120.0° |
