LWO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N4 | N3 | doub | 1.29Å | 1.30Å | Aromatic |
| N4 | C14 | sing | 1.35Å | 1.38Å | Aromatic |
| C15 | C14 | doub | 1.40Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.36Å | 1.39Å | Aromatic |
| N3 | N2 | sing | 1.40Å | 1.36Å | Aromatic |
| C14 | C19 | sing | 1.41Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| N2 | C19 | sing | 1.37Å | 1.36Å | Aromatic |
| N2 | C13 | sing | 1.46Å | 1.45Å | |
| C19 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.51Å | 1.52Å | |
| O | C12 | doub | 1.21Å | 1.22Å | |
| C12 | N1 | sing | 1.35Å | 1.37Å | |
| S | C11 | sing | 1.76Å | 1.70Å | Aromatic |
| S | C10 | sing | 1.76Å | 1.74Å | Aromatic |
| C11 | C8 | doub | 1.33Å | 1.37Å | Aromatic |
| N1 | C7 | sing | 1.46Å | 1.46Å | |
| N1 | C4 | sing | 1.40Å | 1.43Å | |
| C10 | C9 | doub | 1.33Å | 1.36Å | Aromatic |
| C8 | C7 | sing | 1.51Å | 1.51Å | |
| C8 | C9 | sing | 1.38Å | 1.42Å | Aromatic |
| C5 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
| C1 | N | sing | 1.40Å | 1.38Å | |
| N | C | sing | 1.47Å | 1.45Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| C17 | H9 | sing | 1.08Å | 1.08Å | |
| N | H10 | sing | 0.97Å | 1.00Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C18 | H12 | sing | 1.08Å | 1.08Å | |
| C2 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å | |
| C9 | H15 | sing | 1.08Å | 1.08Å | |
| C | H16 | sing | 1.09Å | 1.10Å | |
| C | H17 | sing | 1.09Å | 1.10Å | |
| C | H18 | sing | 1.09Å | 1.10Å | |
| C3 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N3 | N4 | C14 | 108.2° | 110.3° |
| N4 | N3 | N2 | 108.9° | 109.4° |
| N4 | C14 | C15 | 131.4° | 133.0° |
| N4 | C14 | C19 | 108.6° | 107.7° |
| C14 | C15 | C16 | 118.6° | 119.9° |
| C15 | C14 | C19 | 120.0° | 119.3° |
| C14 | C15 | H8 | 120.7° | 120.1° |
| C15 | C16 | C17 | 120.9° | 120.8° |
| C16 | C15 | H8 | 120.7° | 120.0° |
| C15 | C16 | H14 | 119.5° | 119.6° |
| N3 | N2 | C19 | 110.1° | 106.5° |
| N3 | N2 | C13 | 119.0° | 126.7° |
| C14 | C19 | N2 | 104.2° | 106.1° |
| C14 | C19 | C18 | 122.0° | 119.9° |
| C16 | C17 | C18 | 121.0° | 120.4° |
| C16 | C17 | H9 | 119.5° | 119.8° |
| C17 | C16 | H14 | 119.6° | 119.6° |
| C19 | N2 | C13 | 129.8° | 126.8° |
| N2 | C19 | C18 | 133.8° | 134.0° |
| N2 | C13 | C12 | 111.0° | 109.5° |
| N2 | C13 | H6 | 109.1° | 109.5° |
| N2 | C13 | H7 | 109.1° | 109.5° |
| C19 | C18 | C17 | 117.6° | 119.7° |
| C19 | C18 | H12 | 121.2° | 120.2° |
| C18 | C17 | H9 | 119.5° | 119.8° |
| C17 | C18 | H12 | 121.2° | 120.1° |
| C13 | C12 | O | 120.5° | 120.0° |
| C13 | C12 | N1 | 116.7° | 120.0° |
| C12 | C13 | H6 | 109.1° | 109.4° |
| C12 | C13 | H7 | 109.1° | 109.4° |
| O | C12 | N1 | 122.8° | 120.0° |
| C12 | N1 | C7 | 117.6° | 120.0° |
| C12 | N1 | C4 | 124.2° | 120.0° |
| C11 | S | C10 | 91.1° | 91.0° |
| S | C11 | C8 | 113.0° | 109.6° |
| S | C11 | H11 | 123.5° | 125.2° |
| S | C10 | C9 | 111.3° | 109.6° |
| S | C10 | H5 | 124.4° | 125.2° |
| C11 | C8 | C7 | 121.5° | 122.6° |
| C11 | C8 | C9 | 111.7° | 114.9° |
| C8 | C11 | H11 | 123.5° | 125.2° |
| C7 | N1 | C4 | 117.9° | 120.1° |
| N1 | C7 | C8 | 111.9° | 109.4° |
| N1 | C7 | H3 | 108.8° | 109.5° |
| N1 | C7 | H4 | 108.8° | 109.4° |
| N1 | C4 | C5 | 119.3° | 120.0° |
| N1 | C4 | C3 | 121.2° | 120.0° |
| C10 | C9 | C8 | 112.8° | 114.9° |
| C9 | C10 | H5 | 124.3° | 125.3° |
| C10 | C9 | H15 | 123.6° | 122.5° |
| C7 | C8 | C9 | 126.9° | 122.5° |
| C8 | C7 | H3 | 108.9° | 109.5° |
| C8 | C7 | H4 | 108.9° | 109.4° |
| C8 | C9 | H15 | 123.6° | 122.5° |
| C4 | C5 | C6 | 120.6° | 120.0° |
| C5 | C4 | C3 | 119.1° | 120.0° |
| C4 | C5 | H1 | 119.7° | 120.0° |
| C5 | C6 | C1 | 120.4° | 120.0° |
| C6 | C5 | H1 | 119.7° | 120.0° |
| C5 | C6 | H2 | 119.8° | 120.0° |
| C4 | C3 | C2 | 120.3° | 120.0° |
| C4 | C3 | H19 | 119.9° | 120.0° |
| C6 | C1 | C2 | 119.2° | 120.0° |
| C6 | C1 | N | 119.4° | 120.0° |
| C1 | C6 | H2 | 119.8° | 120.0° |
| C3 | C2 | C1 | 120.3° | 120.0° |
| C3 | C2 | H13 | 119.8° | 120.0° |
| C2 | C3 | H19 | 119.9° | 119.9° |
| C2 | C1 | N | 121.2° | 120.0° |
| C1 | C2 | H13 | 119.9° | 120.0° |
| C1 | N | C | 124.3° | 120.0° |
| C1 | N | H10 | 105.6° | 120.0° |
| C | N | H10 | 105.7° | 120.0° |
| N | C | H16 | 109.5° | 109.5° |
| N | C | H17 | 109.4° | 109.5° |
| N | C | H18 | 109.5° | 109.5° |
| H3 | C7 | H4 | 109.5° | 109.5° |
| H6 | C13 | H7 | 109.5° | 109.5° |
| H16 | C | H17 | 109.5° | 109.5° |
| H16 | C | H18 | 109.4° | 109.5° |
| H17 | C | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | N4 | C14 | C15 | 178.6° | 180.0° |
| N3 | N4 | C14 | C19 | 0.8° | 0.0° |
| N4 | N3 | N2 | C19 | 1.2° | 0.1° |
| N4 | N3 | N2 | C13 | 170.3° | 180.0° |
| N4 | C14 | C15 | C19 | 179.3° | 179.9° |
| N4 | C14 | C15 | C16 | 179.4° | 179.9° |
| C14 | N4 | N3 | N2 | 0.2° | 0.1° |
| N4 | C14 | C19 | N2 | 1.4° | 0.0° |
| N4 | C14 | C19 | C18 | 179.2° | 179.9° |
| N4 | C14 | C15 | H8 | 0.6° | 0.1° |
| C14 | C15 | C16 | H8 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 1.0° | 0.0° |
| C15 | C14 | C19 | N2 | 178.0° | 179.9° |
| C15 | C14 | C19 | C18 | 1.3° | 0.0° |
| C14 | C15 | C16 | H14 | 179.0° | 180.0° |
| C16 | C15 | C14 | C19 | 0.1° | 0.0° |
| C15 | C16 | C17 | H14 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.9° | 0.0° |
| C15 | C16 | C17 | H9 | 179.1° | 180.0° |
| N3 | N2 | C19 | C14 | 1.6° | 0.1° |
| N3 | N2 | C19 | C13 | 167.6° | 179.9° |
| N3 | N2 | C19 | C18 | 179.2° | 180.0° |
| N3 | N2 | C13 | C12 | 92.5° | 90.0° |
| N3 | N2 | C13 | H6 | 147.2° | 150.1° |
| N3 | N2 | C13 | H7 | 27.7° | 30.0° |
| C14 | C19 | N2 | C18 | 179.3° | 179.9° |
| C14 | C19 | N2 | C13 | 169.2° | 180.0° |
| C14 | C19 | C18 | C17 | 1.4° | 0.0° |
| C19 | C14 | C15 | H8 | 179.9° | 180.0° |
| C14 | C19 | C18 | H12 | 178.6° | 180.0° |
| C16 | C17 | C18 | C19 | 0.3° | 0.0° |
| C16 | C17 | C18 | H9 | 180.0° | 180.0° |
| C17 | C16 | C15 | H8 | 179.0° | 180.0° |
| C16 | C17 | C18 | H12 | 179.7° | 180.0° |
| N2 | C19 | C18 | C17 | 177.8° | 179.9° |
| C19 | N2 | C13 | C12 | 74.2° | 89.9° |
| C19 | N2 | C13 | H6 | 46.0° | 30.0° |
| C19 | N2 | C13 | H7 | 165.6° | 150.1° |
| N2 | C19 | C18 | H12 | 2.3° | 0.1° |
| C13 | N2 | C19 | C18 | 11.5° | 0.1° |
| N2 | C13 | C12 | H6 | 120.2° | 120.0° |
| N2 | C13 | C12 | H7 | 120.2° | 120.1° |
| N2 | C13 | C12 | O | 18.7° | 5.3° |
| N2 | C13 | C12 | N1 | 162.9° | 174.6° |
| N2 | C13 | H6 | H7 | 119.3° | 120.1° |
| C19 | C18 | C17 | H12 | 180.0° | 180.0° |
| C19 | C18 | C17 | H9 | 179.7° | 179.9° |
| C18 | C17 | C16 | H14 | 179.1° | 180.0° |
| C13 | C12 | O | N1 | 178.3° | 179.9° |
| C13 | C12 | N1 | C7 | 174.1° | 6.1° |
| C13 | C12 | N1 | C4 | 1.2° | 173.7° |
| C12 | C13 | H6 | H7 | 119.3° | 119.9° |
| O | C12 | N1 | C7 | 4.2° | 173.9° |
| O | C12 | N1 | C4 | 177.1° | 6.3° |
| O | C12 | C13 | H6 | 139.0° | 114.7° |
| O | C12 | C13 | H7 | 101.5° | 125.4° |
| C12 | N1 | C7 | C4 | 173.3° | 179.8° |
| C12 | N1 | C7 | C8 | 88.3° | 96.0° |
| C12 | N1 | C4 | C5 | 87.4° | 172.0° |
| C12 | N1 | C4 | C3 | 99.6° | 7.8° |
| C12 | N1 | C7 | H3 | 32.1° | 24.1° |
| C12 | N1 | C7 | H4 | 151.3° | 144.1° |
| N1 | C12 | C13 | H6 | 42.6° | 65.4° |
| N1 | C12 | C13 | H7 | 76.9° | 54.6° |
| S | C11 | C8 | H11 | 180.0° | 179.9° |
| C11 | S | C10 | C9 | 0.1° | 0.0° |
| S | C11 | C8 | C7 | 178.3° | 180.0° |
| S | C11 | C8 | C9 | 0.3° | 0.3° |
| C11 | S | C10 | H5 | 179.9° | 179.8° |
| C10 | S | C11 | C8 | 0.2° | 0.2° |
| S | C10 | C9 | H5 | 180.0° | 179.9° |
| S | C10 | C9 | C8 | 0.1° | 0.1° |
| C10 | S | C11 | H11 | 179.7° | 179.9° |
| S | C10 | C9 | H15 | 180.0° | 179.8° |
| C11 | C8 | C7 | N1 | 10.2° | 93.8° |
| C11 | C8 | C9 | C10 | 0.2° | 0.3° |
| C11 | C8 | C7 | C9 | 178.4° | 179.7° |
| C11 | C8 | C7 | H3 | 110.2° | 146.1° |
| C11 | C8 | C7 | H4 | 130.5° | 26.1° |
| C11 | C8 | C9 | H15 | 179.8° | 179.7° |
| N1 | C7 | C8 | H3 | 120.3° | 120.0° |
| N1 | C7 | C8 | H4 | 120.3° | 119.9° |
| N1 | C7 | C8 | C9 | 168.2° | 85.9° |
| C7 | N1 | C4 | C5 | 85.5° | 8.2° |
| C7 | N1 | C4 | C3 | 87.5° | 172.0° |
| N1 | C7 | H3 | H4 | 118.8° | 120.0° |
| C4 | N1 | C7 | C8 | 85.1° | 83.8° |
| N1 | C4 | C5 | C3 | 173.1° | 179.8° |
| N1 | C4 | C5 | C6 | 170.6° | 180.0° |
| N1 | C4 | C3 | C2 | 171.2° | 179.6° |
| N1 | C4 | C5 | H1 | 9.4° | 0.0° |
| C4 | N1 | C7 | H3 | 154.6° | 156.1° |
| C4 | N1 | C7 | H4 | 35.3° | 36.1° |
| N1 | C4 | C3 | H19 | 8.8° | 0.0° |
| C10 | C9 | C8 | C7 | 178.3° | 180.0° |
| C10 | C9 | C8 | H15 | 180.0° | 179.9° |
| C8 | C7 | H3 | H4 | 118.9° | 120.0° |
| C7 | C8 | C11 | H11 | 1.7° | 0.0° |
| C7 | C8 | C9 | H15 | 1.6° | 0.1° |
| C9 | C8 | C7 | H3 | 71.4° | 34.1° |
| C9 | C8 | C7 | H4 | 47.9° | 154.2° |
| C8 | C9 | C10 | H5 | 179.9° | 180.0° |
| C9 | C8 | C11 | H11 | 179.7° | 179.8° |
| C4 | C5 | C6 | H1 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 1.7° | 0.0° |
| C5 | C4 | C3 | C2 | 1.8° | 0.6° |
| C4 | C5 | C6 | H2 | 178.3° | 180.0° |
| C5 | C4 | C3 | H19 | 178.3° | 179.8° |
| C6 | C5 | C4 | C3 | 2.5° | 0.2° |
| C5 | C6 | C1 | H2 | 180.0° | 179.9° |
| C5 | C6 | C1 | C2 | 0.1° | 0.0° |
| C5 | C6 | C1 | N | 176.0° | 180.0° |
| C4 | C3 | C2 | H19 | 180.0° | 179.6° |
| C4 | C3 | C2 | C1 | 0.2° | 0.6° |
| C3 | C4 | C5 | H1 | 177.5° | 179.8° |
| C4 | C3 | C2 | H13 | 179.8° | 179.7° |
| C6 | C1 | C2 | C3 | 0.6° | 0.3° |
| C6 | C1 | C2 | N | 176.0° | 180.0° |
| C6 | C1 | N | C | 171.3° | 180.0° |
| C1 | C6 | C5 | H1 | 178.3° | 180.0° |
| C6 | C1 | N | H10 | 49.2° | 0.1° |
| C6 | C1 | C2 | H13 | 179.4° | 180.0° |
| C3 | C2 | C1 | H13 | 180.0° | 179.7° |
| C3 | C2 | C1 | N | 176.7° | 179.7° |
| C2 | C1 | N | C | 4.8° | 0.0° |
| C2 | C1 | C6 | H2 | 179.9° | 179.9° |
| C2 | C1 | N | H10 | 126.8° | 180.0° |
| C1 | C2 | C3 | H19 | 179.8° | 179.8° |
| C1 | N | C | H10 | 122.0° | 179.9° |
| N | C1 | C6 | H2 | 4.0° | 0.1° |
| N | C1 | C2 | H13 | 3.3° | 0.0° |
| C1 | N | C | H16 | 180.0° | 60.0° |
| C1 | N | C | H17 | 60.0° | 180.0° |
| C1 | N | C | H18 | 60.0° | 60.0° |
| N | C | H16 | H17 | 120.0° | 120.0° |
| N | C | H16 | H18 | 120.0° | 120.0° |
| N | C | H17 | H18 | 120.0° | 120.0° |
| H1 | C5 | C6 | H2 | 1.7° | 0.0° |
| H5 | C10 | C9 | H15 | 0.0° | 0.1° |
| H8 | C15 | C16 | H14 | 1.0° | 0.0° |
| H9 | C17 | C18 | H12 | 0.3° | 0.0° |
| H9 | C17 | C16 | H14 | 0.9° | 0.0° |
| H10 | N | C | H16 | 58.0° | 120.1° |
| H10 | N | C | H17 | 178.0° | 0.1° |
| H10 | N | C | H18 | 62.0° | 120.0° |
| H13 | C2 | C3 | H19 | 0.2° | 0.1° |
| H16 | C | H17 | H18 | 120.0° | 120.0° |
