LXG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.47Å | 1.50Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| C2 | N1 | sing | 1.47Å | 1.50Å | |
| N1 | C3 | sing | 1.47Å | 1.48Å | |
| C18 | O1 | doub | 1.22Å | 1.22Å | |
| C17 | S1 | sing | 1.75Å | 1.72Å | Aromatic |
| C16 | S1 | sing | 1.76Å | 1.72Å | Aromatic |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C2 | H2B | sing | 1.09Å | 1.10Å | |
| N2 | C4 | doub | 1.30Å | 1.29Å | |
| N2 | C5 | sing | 1.36Å | 1.41Å | |
| C3 | C4 | sing | 1.51Å | 1.46Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C4 | N3 | sing | 1.36Å | 1.36Å | |
| N3 | C18 | sing | 1.35Å | 1.38Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| C5 | C6 | sing | 1.47Å | 1.43Å | Aromatic |
| C5 | C17 | doub | 1.38Å | 1.36Å | Aromatic |
| C7 | C6 | doub | 1.41Å | 1.38Å | Aromatic |
| C6 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | C8 | sing | 1.48Å | 1.51Å | |
| C8 | C14 | doub | 1.40Å | 1.39Å | Aromatic |
| C10 | C9 | doub | 1.33Å | 1.35Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | C10 | sing | 1.51Å | 1.47Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | C11 | sing | 1.53Å | 1.51Å | |
| C12 | C11 | sing | 1.53Å | 1.52Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | C12 | sing | 1.53Å | 1.49Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C14 | C15 | sing | 1.36Å | 1.38Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | C15 | doub | 1.40Å | 1.38Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | C18 | sing | 1.42Å | 1.43Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | H1 | 109.5° | 109.5° |
| N1 | C1 | H1A | 109.4° | 109.5° |
| N1 | C1 | H1B | 109.5° | 109.5° |
| C1 | N1 | C2 | 117.2° | 111.0° |
| C1 | N1 | C3 | 119.5° | 111.0° |
| H1 | C1 | H1A | 109.4° | 109.4° |
| H1 | C1 | H1B | 109.4° | 109.5° |
| H1A | C1 | H1B | 109.5° | 109.5° |
| C2 | N1 | C3 | 112.6° | 111.0° |
| N1 | C2 | H2 | 109.5° | 109.5° |
| N1 | C2 | H2A | 109.5° | 109.4° |
| N1 | C2 | H2B | 109.5° | 109.5° |
| N1 | C3 | C4 | 115.9° | 109.4° |
| N1 | C3 | H3 | 107.4° | 109.5° |
| N1 | C3 | H3A | 107.4° | 109.5° |
| O1 | C18 | N3 | 123.5° | 120.7° |
| O1 | C18 | C17 | 124.8° | 120.6° |
| C17 | S1 | C16 | 94.4° | 92.9° |
| S1 | C17 | C5 | 109.1° | 111.0° |
| S1 | C17 | C18 | 126.5° | 130.3° |
| S1 | C16 | C6 | 109.7° | 110.4° |
| S1 | C16 | C15 | 125.7° | 129.7° |
| H2 | C2 | H2A | 109.5° | 109.4° |
| H2 | C2 | H2B | 109.5° | 109.5° |
| H2A | C2 | H2B | 109.4° | 109.5° |
| C4 | N2 | C5 | 113.9° | 121.8° |
| N2 | C4 | C3 | 117.4° | 119.1° |
| N2 | C4 | N3 | 128.5° | 121.9° |
| N2 | C5 | C6 | 124.8° | 128.2° |
| N2 | C5 | C17 | 120.3° | 118.9° |
| C4 | C3 | H3 | 107.4° | 109.5° |
| C4 | C3 | H3A | 107.4° | 109.5° |
| C3 | C4 | N3 | 114.1° | 119.0° |
| H3 | C3 | H3A | 111.5° | 109.5° |
| C4 | N3 | C18 | 121.2° | 120.0° |
| C4 | N3 | HN3 | 119.4° | 120.0° |
| C18 | N3 | HN3 | 119.4° | 120.0° |
| N3 | C18 | C17 | 111.7° | 118.7° |
| C6 | C5 | C17 | 114.9° | 112.9° |
| C5 | C6 | C7 | 128.7° | 128.1° |
| C5 | C6 | C16 | 111.8° | 112.7° |
| C5 | C17 | C18 | 124.4° | 118.7° |
| C7 | C6 | C16 | 119.4° | 119.2° |
| C6 | C7 | C8 | 118.2° | 120.0° |
| C6 | C7 | H7 | 120.9° | 120.0° |
| C6 | C16 | C15 | 124.5° | 119.8° |
| C8 | C7 | H7 | 120.9° | 120.0° |
| C7 | C8 | C9 | 119.2° | 120.0° |
| C7 | C8 | C14 | 119.9° | 120.0° |
| C9 | C8 | C14 | 120.9° | 120.0° |
| C8 | C9 | C10 | 118.4° | 120.0° |
| C8 | C9 | H9 | 120.8° | 120.0° |
| C8 | C14 | C15 | 123.8° | 120.2° |
| C8 | C14 | H14 | 118.1° | 120.0° |
| C10 | C9 | H9 | 120.8° | 120.0° |
| C9 | C10 | C11 | 134.3° | 120.0° |
| C9 | C10 | H10 | 112.9° | 120.0° |
| C11 | C10 | H10 | 112.8° | 120.0° |
| C10 | C11 | C13 | 119.9° | 117.5° |
| C10 | C11 | C12 | 120.5° | 117.5° |
| C10 | C11 | H11 | 89.8° | 115.6° |
| C13 | C11 | C12 | 59.1° | 60.0° |
| C13 | C11 | H11 | 135.6° | 117.5° |
| C11 | C13 | C12 | 60.9° | 60.0° |
| C11 | C13 | H13 | 130.4° | 117.5° |
| C11 | C13 | H13A | 130.4° | 117.5° |
| C12 | C11 | H11 | 135.1° | 117.5° |
| C11 | C12 | C13 | 60.0° | 60.0° |
| C11 | C12 | H12 | 130.9° | 117.5° |
| C11 | C12 | H12A | 130.9° | 117.5° |
| C13 | C12 | H12 | 130.9° | 117.5° |
| C13 | C12 | H12A | 130.9° | 117.5° |
| C12 | C13 | H13 | 130.4° | 117.5° |
| C12 | C13 | H13A | 130.4° | 117.5° |
| H12 | C12 | H12A | 81.8° | 115.6° |
| H13 | C13 | H13A | 82.6° | 115.6° |
| C15 | C14 | H14 | 118.1° | 119.9° |
| C14 | C15 | C16 | 114.2° | 120.7° |
| C14 | C15 | H15 | 122.9° | 119.6° |
| C16 | C15 | H15 | 122.9° | 119.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | H1 | H1A | 120.0° | 120.0° |
| N1 | C1 | H1 | H1B | 120.0° | 120.0° |
| N1 | C1 | H1A | H1B | 120.0° | 120.0° |
| C1 | N1 | C2 | C3 | 144.5° | 123.9° |
| C1 | N1 | C2 | H2 | 180.0° | 64.0° |
| C1 | N1 | C2 | H2A | 60.0° | 176.1° |
| C1 | N1 | C2 | H2B | 60.0° | 56.1° |
| C1 | N1 | C3 | C4 | 6.0° | 66.1° |
| C1 | N1 | C3 | H3 | 113.9° | 173.9° |
| C1 | N1 | C3 | H3A | 126.0° | 53.9° |
| H1 | C1 | H1A | H1B | 120.0° | 120.0° |
| H1 | C1 | N1 | C2 | 180.0° | 63.9° |
| H1 | C1 | N1 | C3 | 38.1° | 60.0° |
| H1A | C1 | N1 | C2 | 60.0° | 56.1° |
| H1A | C1 | N1 | C3 | 81.9° | 180.0° |
| H1B | C1 | N1 | C2 | 60.0° | 176.1° |
| H1B | C1 | N1 | C3 | 158.0° | 60.0° |
| N1 | C2 | H2 | H2A | 120.0° | 119.9° |
| N1 | C2 | H2 | H2B | 120.0° | 120.1° |
| N1 | C2 | H2A | H2B | 120.0° | 120.0° |
| C2 | N1 | C3 | C4 | 137.5° | 170.1° |
| C2 | N1 | C3 | H3 | 102.5° | 50.0° |
| C2 | N1 | C3 | H3A | 17.6° | 70.0° |
| C3 | N1 | C2 | H2 | 35.5° | 59.9° |
| C3 | N1 | C2 | H2A | 155.5° | 60.0° |
| C3 | N1 | C2 | H2B | 84.5° | 180.0° |
| N1 | C3 | C4 | N2 | 97.5° | 0.0° |
| N1 | C3 | C4 | H3 | 120.0° | 120.0° |
| N1 | C3 | C4 | H3A | 120.0° | 119.9° |
| N1 | C3 | H3 | H3A | 117.4° | 120.0° |
| N1 | C3 | C4 | N3 | 83.5° | 180.0° |
| O1 | C18 | C17 | S1 | 0.8° | 0.1° |
| O1 | C18 | N3 | C4 | 178.9° | 180.0° |
| O1 | C18 | N3 | C17 | 180.0° | 179.9° |
| O1 | C18 | N3 | HN3 | 1.1° | 0.1° |
| O1 | C18 | C17 | C5 | 179.5° | 180.0° |
| S1 | C17 | C5 | N2 | 179.8° | 180.0° |
| S1 | C17 | C18 | N3 | 179.2° | 180.0° |
| S1 | C17 | C5 | C6 | 0.1° | 0.0° |
| S1 | C17 | C5 | C18 | 179.7° | 179.9° |
| C17 | S1 | C16 | C6 | 0.3° | 0.0° |
| C17 | S1 | C16 | C15 | 179.7° | 179.9° |
| S1 | C16 | C6 | C5 | 0.4° | 0.0° |
| C16 | S1 | C17 | C5 | 0.1° | 0.0° |
| S1 | C16 | C6 | C7 | 179.8° | 180.0° |
| S1 | C16 | C6 | C15 | 180.0° | 179.9° |
| S1 | C16 | C15 | C14 | 179.7° | 180.0° |
| S1 | C16 | C15 | H15 | 0.3° | 0.1° |
| C16 | S1 | C17 | C18 | 179.8° | 179.9° |
| H2 | C2 | H2A | H2B | 120.0° | 120.0° |
| N2 | C4 | C3 | N3 | 179.0° | 180.0° |
| N2 | C4 | C3 | H3 | 22.5° | 120.0° |
| N2 | C4 | C3 | H3A | 142.5° | 120.0° |
| N2 | C4 | N3 | C18 | 1.4° | 0.0° |
| N2 | C4 | N3 | HN3 | 178.6° | 180.0° |
| C4 | N2 | C5 | C6 | 179.6° | 180.0° |
| C4 | N2 | C5 | C17 | 0.0° | 0.0° |
| C5 | N2 | C4 | C3 | 179.5° | 180.0° |
| C5 | N2 | C4 | N3 | 0.7° | 0.0° |
| N2 | C5 | C6 | C17 | 179.7° | 180.0° |
| N2 | C5 | C6 | C7 | 0.2° | 0.0° |
| N2 | C5 | C6 | C16 | 180.0° | 180.0° |
| N2 | C5 | C17 | C18 | 0.1° | 0.0° |
| C4 | C3 | H3 | H3A | 117.3° | 120.0° |
| C3 | C4 | N3 | C18 | 179.7° | 180.0° |
| C3 | C4 | N3 | HN3 | 0.2° | 0.0° |
| H3 | C3 | C4 | N3 | 156.5° | 60.0° |
| H3A | C3 | C4 | N3 | 36.4° | 60.1° |
| C4 | N3 | C18 | HN3 | 180.0° | 179.9° |
| C4 | N3 | C18 | C17 | 1.1° | 0.1° |
| N3 | C18 | C17 | C5 | 0.5° | 0.1° |
| HN3 | N3 | C18 | C17 | 178.9° | 180.0° |
| C5 | C6 | C7 | C16 | 179.8° | 180.0° |
| C5 | C6 | C7 | C8 | 179.1° | 179.9° |
| C5 | C6 | C7 | H7 | 0.8° | 0.0° |
| C5 | C6 | C16 | C15 | 179.6° | 180.0° |
| C6 | C5 | C17 | C18 | 179.6° | 179.9° |
| C17 | C5 | C6 | C7 | 179.9° | 180.0° |
| C17 | C5 | C6 | C16 | 0.4° | 0.0° |
| C6 | C7 | C8 | H7 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 179.2° | 180.0° |
| C6 | C7 | C8 | C14 | 0.6° | 0.1° |
| C7 | C6 | C16 | C15 | 0.2° | 0.1° |
| C16 | C6 | C7 | C8 | 0.6° | 0.1° |
| C16 | C6 | C7 | H7 | 179.4° | 180.0° |
| C6 | C16 | C15 | C14 | 0.2° | 0.1° |
| C6 | C16 | C15 | H15 | 179.8° | 180.0° |
| C7 | C8 | C9 | C14 | 179.7° | 179.9° |
| C7 | C8 | C9 | C10 | 37.7° | 180.0° |
| C7 | C8 | C9 | H9 | 142.4° | 0.1° |
| C7 | C8 | C14 | C15 | 0.1° | 0.1° |
| C7 | C8 | C14 | H14 | 179.9° | 179.9° |
| H7 | C7 | C8 | C9 | 0.8° | 0.0° |
| H7 | C7 | C8 | C14 | 179.5° | 180.0° |
| C8 | C9 | C10 | H9 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 180.0° | 180.0° |
| C8 | C9 | C10 | H10 | 0.1° | 0.0° |
| C9 | C8 | C14 | C15 | 179.6° | 180.0° |
| C9 | C8 | C14 | H14 | 0.4° | 0.0° |
| C14 | C8 | C9 | C10 | 142.0° | 0.0° |
| C14 | C8 | C9 | H9 | 37.9° | 180.0° |
| C8 | C14 | C15 | H14 | 180.0° | 180.0° |
| C8 | C14 | C15 | C16 | 0.3° | 0.1° |
| C8 | C14 | C15 | H15 | 179.7° | 180.0° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | C13 | 124.2° | 171.3° |
| C9 | C10 | C11 | C12 | 166.3° | 120.1° |
| C9 | C10 | C11 | H11 | 21.2° | 25.5° |
| H9 | C9 | C10 | C11 | 0.0° | 0.0° |
| H9 | C9 | C10 | H10 | 180.0° | 179.9° |
| C10 | C11 | C13 | C12 | 109.7° | 107.5° |
| C10 | C11 | C13 | H11 | 125.6° | 145.1° |
| C10 | C11 | C12 | H11 | 125.8° | 145.0° |
| C10 | C11 | C12 | H12 | 131.2° | 145.1° |
| C10 | C11 | C12 | H12A | 11.2° | 0.0° |
| C10 | C11 | C13 | H13 | 10.3° | 0.0° |
| C10 | C11 | C13 | H13A | 130.3° | 145.1° |
| H10 | C10 | C11 | C13 | 55.8° | 8.8° |
| H10 | C10 | C11 | C12 | 13.7° | 59.9° |
| H10 | C10 | C11 | H11 | 158.8° | 154.5° |
| C13 | C11 | C12 | H11 | 125.4° | 107.5° |
| C11 | C13 | C12 | H13 | 120.0° | 107.5° |
| C11 | C13 | C12 | H13A | 120.0° | 107.5° |
| C11 | C13 | C12 | H12 | 120.0° | 107.5° |
| C11 | C13 | C12 | H12A | 120.0° | 107.5° |
| C11 | C13 | H13 | H13A | 138.3° | 145.8° |
| C11 | C12 | H12 | H12A | 138.6° | 145.7° |
| H11 | C11 | C12 | H12 | 5.4° | 0.1° |
| H11 | C11 | C12 | H12A | 114.6° | 145.0° |
| H11 | C11 | C13 | H13 | 115.3° | 145.1° |
| H11 | C11 | C13 | H13A | 4.7° | 0.0° |
| C13 | C12 | H12 | H12A | 138.6° | 145.7° |
| C12 | C13 | H13 | H13A | 138.3° | 145.6° |
| H12 | C12 | C13 | H13 | 120.0° | 145.0° |
| H12 | C12 | C13 | H13A | 0.0° | 0.0° |
| H12A | C12 | C13 | H13 | 0.0° | 0.1° |
| H12A | C12 | C13 | H13A | 120.0° | 145.0° |
| C14 | C15 | C16 | H15 | 180.0° | 179.9° |
| H14 | C14 | C15 | C16 | 179.7° | 180.0° |
| H14 | C14 | C15 | H15 | 0.3° | 0.0° |
