LB7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | N7 | sing | 1.46Å | 1.45Å | |
| N7 | C17 | sing | 1.35Å | 1.34Å | Aromatic |
| N7 | N6 | sing | 1.40Å | 1.35Å | Aromatic |
| C17 | N8 | doub | 1.31Å | 1.31Å | Aromatic |
| N6 | C15 | doub | 1.31Å | 1.32Å | Aromatic |
| N8 | C15 | sing | 1.34Å | 1.37Å | Aromatic |
| C15 | C11 | sing | 1.48Å | 1.48Å | |
| C16 | O2 | sing | 1.43Å | 1.42Å | |
| C11 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.40Å | 1.40Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| O2 | C12 | sing | 1.36Å | 1.38Å | |
| C12 | C7 | doub | 1.39Å | 1.41Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | N4 | sing | 1.40Å | 1.41Å | |
| N4 | C4 | sing | 1.39Å | 1.42Å | |
| O1 | C5 | doub | 1.22Å | 1.23Å | |
| C4 | C3 | doub | 1.40Å | 1.39Å | Aromatic |
| C4 | C1 | sing | 1.41Å | 1.43Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | C1 | sing | 1.48Å | 1.51Å | |
| C5 | N5 | sing | 1.35Å | 1.33Å | |
| O3 | C13 | doub | 1.21Å | 1.23Å | |
| C1 | N1 | doub | 1.33Å | 1.35Å | Aromatic |
| C19 | C20 | sing | 1.53Å | 1.47Å | |
| C19 | C14 | sing | 1.53Å | 1.50Å | |
| C6 | N5 | sing | 1.46Å | 1.45Å | |
| C2 | N3 | sing | 1.39Å | 1.40Å | |
| C2 | N2 | doub | 1.33Å | 1.32Å | Aromatic |
| C13 | N3 | sing | 1.35Å | 1.35Å | |
| C13 | C14 | sing | 1.51Å | 1.51Å | |
| N1 | N2 | sing | 1.28Å | 1.35Å | Aromatic |
| C20 | C14 | sing | 1.53Å | 1.50Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C17 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H21 | sing | 1.09Å | 1.10Å | |
| C20 | H22 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| N3 | H5 | sing | 0.97Å | 1.00Å | |
| N4 | H6 | sing | 0.97Å | 1.00Å | |
| N5 | H7 | sing | 0.97Å | 1.00Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H1 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | N7 | C17 | 130.7° | 126.8° |
| C18 | N7 | N6 | 119.4° | 126.8° |
| N7 | C18 | H17 | 109.5° | 109.5° |
| N7 | C18 | H16 | 109.5° | 109.5° |
| N7 | C18 | H18 | 109.5° | 109.5° |
| C17 | N7 | N6 | 109.8° | 106.5° |
| N7 | C17 | N8 | 110.6° | 108.3° |
| N7 | C17 | H15 | 124.7° | 125.8° |
| N7 | N6 | C15 | 102.5° | 106.7° |
| C17 | N8 | C15 | 102.7° | 109.8° |
| N8 | C17 | H15 | 124.7° | 125.9° |
| N6 | C15 | N8 | 114.3° | 108.7° |
| N6 | C15 | C11 | 122.6° | 125.7° |
| N8 | C15 | C11 | 123.1° | 125.6° |
| C15 | C11 | C10 | 118.6° | 120.1° |
| C15 | C11 | C12 | 122.5° | 120.1° |
| C16 | O2 | C12 | 115.8° | 117.0° |
| O2 | C16 | H12 | 109.5° | 109.5° |
| O2 | C16 | H14 | 109.5° | 109.5° |
| O2 | C16 | H13 | 109.5° | 109.4° |
| C10 | C11 | C12 | 118.8° | 119.8° |
| C11 | C10 | C9 | 120.5° | 120.1° |
| C11 | C10 | H10 | 119.7° | 119.9° |
| C11 | C12 | O2 | 121.2° | 120.1° |
| C11 | C12 | C7 | 120.6° | 119.7° |
| C10 | C9 | C8 | 120.8° | 120.3° |
| C10 | C9 | H9 | 119.6° | 119.8° |
| C9 | C10 | H10 | 119.7° | 120.0° |
| O2 | C12 | C7 | 118.1° | 120.2° |
| C12 | C7 | C8 | 119.4° | 120.0° |
| C12 | C7 | N4 | 116.7° | 120.0° |
| C9 | C8 | C7 | 119.8° | 120.2° |
| C9 | C8 | H8 | 120.1° | 119.9° |
| C8 | C9 | H9 | 119.6° | 119.8° |
| C8 | C7 | N4 | 123.5° | 120.0° |
| C7 | C8 | H8 | 120.1° | 119.9° |
| C7 | N4 | C4 | 132.5° | 120.0° |
| C7 | N4 | H6 | 113.7° | 120.0° |
| N4 | C4 | C3 | 122.9° | 121.1° |
| N4 | C4 | C1 | 120.3° | 121.1° |
| C4 | N4 | H6 | 113.8° | 120.0° |
| O1 | C5 | C1 | 121.0° | 120.0° |
| O1 | C5 | N5 | 123.0° | 120.0° |
| C3 | C4 | C1 | 116.6° | 117.8° |
| C4 | C3 | C2 | 118.6° | 118.0° |
| C4 | C3 | H4 | 120.7° | 121.0° |
| C4 | C1 | C5 | 123.5° | 120.2° |
| C4 | C1 | N1 | 120.9° | 119.6° |
| C3 | C2 | N3 | 125.6° | 120.0° |
| C3 | C2 | N2 | 122.7° | 120.1° |
| C2 | C3 | H4 | 120.7° | 121.0° |
| C1 | C5 | N5 | 116.0° | 120.0° |
| C5 | C1 | N1 | 115.5° | 120.2° |
| C5 | N5 | C6 | 122.0° | 120.0° |
| C5 | N5 | H7 | 119.0° | 120.0° |
| O3 | C13 | N3 | 123.9° | 120.0° |
| O3 | C13 | C14 | 121.7° | 120.0° |
| C1 | N1 | N2 | 121.1° | 122.1° |
| C20 | C19 | C14 | 60.7° | 60.0° |
| C19 | C20 | C14 | 60.7° | 60.0° |
| C20 | C19 | H19 | 119.9° | 117.5° |
| C20 | C19 | H20 | 119.9° | 117.5° |
| C19 | C20 | H21 | 119.9° | 117.5° |
| C19 | C20 | H22 | 119.9° | 117.5° |
| C19 | C14 | C13 | 117.7° | 117.5° |
| C19 | C14 | C20 | 58.7° | 60.0° |
| C14 | C19 | H19 | 119.9° | 117.5° |
| C14 | C19 | H20 | 119.9° | 117.5° |
| C19 | C14 | H11 | 116.9° | 117.5° |
| C6 | N5 | H7 | 119.0° | 120.0° |
| N5 | C6 | H2 | 109.5° | 109.5° |
| N5 | C6 | H1 | 109.5° | 109.5° |
| N5 | C6 | H3 | 109.5° | 109.5° |
| N3 | C2 | N2 | 111.6° | 119.9° |
| C2 | N3 | C13 | 128.4° | 120.1° |
| C2 | N3 | H5 | 115.8° | 119.9° |
| C2 | N2 | N1 | 119.8° | 122.4° |
| N3 | C13 | C14 | 114.4° | 120.0° |
| C13 | N3 | H5 | 115.8° | 120.0° |
| C13 | C14 | C20 | 117.3° | 117.5° |
| C13 | C14 | H11 | 116.7° | 115.5° |
| C14 | C20 | H21 | 119.9° | 117.5° |
| C14 | C20 | H22 | 119.9° | 117.5° |
| C20 | C14 | H11 | 116.9° | 117.5° |
| H17 | C18 | H16 | 109.4° | 109.5° |
| H17 | C18 | H18 | 109.5° | 109.4° |
| H16 | C18 | H18 | 109.4° | 109.4° |
| H12 | C16 | H14 | 109.5° | 109.5° |
| H12 | C16 | H13 | 109.4° | 109.5° |
| H14 | C16 | H13 | 109.5° | 109.4° |
| H19 | C19 | H20 | 109.5° | 115.5° |
| H21 | C20 | H22 | 109.5° | 115.5° |
| H2 | C6 | H1 | 109.4° | 109.5° |
| H2 | C6 | H3 | 109.5° | 109.5° |
| H1 | C6 | H3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | N7 | C17 | N6 | 176.6° | 180.0° |
| C18 | N7 | C17 | N8 | 175.6° | 180.0° |
| C18 | N7 | N6 | C15 | 175.9° | 179.8° |
| N7 | C18 | H17 | H16 | 120.0° | 120.1° |
| N7 | C18 | H17 | H18 | 120.0° | 120.0° |
| N7 | C18 | H16 | H18 | 120.0° | 120.0° |
| C18 | N7 | C17 | H15 | 4.4° | 0.3° |
| N7 | C17 | N8 | H15 | 180.0° | 179.7° |
| C17 | N7 | N6 | C15 | 1.1° | 0.3° |
| N7 | C17 | N8 | C15 | 0.4° | 0.2° |
| C17 | N7 | C18 | H17 | 176.3° | 90.0° |
| C17 | N7 | C18 | H16 | 63.7° | 150.0° |
| C17 | N7 | C18 | H18 | 56.3° | 30.0° |
| N6 | N7 | C17 | N8 | 1.0° | 0.0° |
| N7 | N6 | C15 | N8 | 0.9° | 0.4° |
| N7 | N6 | C15 | C11 | 178.1° | 179.9° |
| N6 | N7 | C18 | H17 | 0.0° | 90.0° |
| N6 | N7 | C18 | H16 | 120.0° | 30.1° |
| N6 | N7 | C18 | H18 | 120.0° | 150.0° |
| N6 | N7 | C17 | H15 | 179.0° | 179.7° |
| C17 | N8 | C15 | N6 | 0.4° | 0.4° |
| C17 | N8 | C15 | C11 | 178.7° | 179.9° |
| N6 | C15 | N8 | C11 | 179.0° | 179.6° |
| N6 | C15 | C11 | C10 | 26.5° | 0.0° |
| N6 | C15 | C11 | C12 | 149.3° | 179.8° |
| N8 | C15 | C11 | C10 | 152.5° | 179.6° |
| N8 | C15 | C11 | C12 | 31.7° | 0.6° |
| C15 | N8 | C17 | H15 | 179.6° | 179.9° |
| C15 | C11 | C10 | C12 | 176.0° | 179.8° |
| C15 | C11 | C10 | C9 | 174.9° | 179.7° |
| C15 | C11 | C12 | O2 | 8.6° | 0.0° |
| C15 | C11 | C12 | C7 | 175.1° | 180.0° |
| C15 | C11 | C10 | H10 | 5.1° | 0.0° |
| C16 | O2 | C12 | C11 | 100.1° | 89.9° |
| C16 | O2 | C12 | C7 | 83.5° | 90.0° |
| O2 | C16 | H12 | H14 | 120.0° | 120.0° |
| O2 | C16 | H12 | H13 | 120.0° | 120.0° |
| O2 | C16 | H14 | H13 | 120.0° | 120.0° |
| C11 | C10 | C9 | H10 | 180.0° | 179.8° |
| C10 | C11 | C12 | O2 | 175.6° | 179.8° |
| C10 | C11 | C12 | C7 | 0.7° | 0.2° |
| C11 | C10 | C9 | C8 | 1.6° | 0.5° |
| C11 | C10 | C9 | H9 | 178.4° | 179.7° |
| C12 | C11 | C10 | C9 | 1.1° | 0.5° |
| C11 | C12 | O2 | C7 | 176.4° | 179.9° |
| C11 | C12 | C7 | C8 | 0.9° | 0.1° |
| C11 | C12 | C7 | N4 | 174.0° | 179.9° |
| C12 | C11 | C10 | H10 | 178.9° | 179.8° |
| C10 | C9 | C8 | H9 | 180.0° | 179.8° |
| C10 | C9 | C8 | C7 | 1.7° | 0.3° |
| C10 | C9 | C8 | H8 | 178.3° | 179.8° |
| O2 | C12 | C7 | C8 | 175.6° | 180.0° |
| O2 | C12 | C7 | N4 | 2.4° | 0.0° |
| C12 | O2 | C16 | H12 | 180.0° | 60.0° |
| C12 | O2 | C16 | H14 | 60.0° | 60.0° |
| C12 | O2 | C16 | H13 | 60.0° | 180.0° |
| C12 | C7 | C8 | C9 | 1.3° | 0.0° |
| C12 | C7 | C8 | N4 | 172.7° | 180.0° |
| C12 | C7 | N4 | C4 | 155.5° | 174.2° |
| C12 | C7 | N4 | H6 | 24.5° | 5.8° |
| C12 | C7 | C8 | H8 | 178.7° | 179.9° |
| C9 | C8 | C7 | H8 | 180.0° | 180.0° |
| C9 | C8 | C7 | N4 | 174.0° | 180.0° |
| C8 | C9 | C10 | H10 | 178.4° | 179.7° |
| C8 | C7 | N4 | C4 | 31.6° | 5.8° |
| C8 | C7 | N4 | H6 | 148.3° | 174.2° |
| C7 | C8 | C9 | H9 | 178.3° | 180.0° |
| C7 | N4 | C4 | H6 | 180.0° | 180.0° |
| C7 | N4 | C4 | C3 | 5.1° | 102.9° |
| C7 | N4 | C4 | C1 | 178.9° | 77.1° |
| N4 | C7 | C8 | H8 | 6.0° | 0.0° |
| N4 | C4 | C3 | C1 | 174.0° | 180.0° |
| N4 | C4 | C3 | C2 | 167.3° | 180.0° |
| N4 | C4 | C1 | C5 | 14.2° | 0.3° |
| N4 | C4 | C1 | N1 | 170.1° | 180.0° |
| N4 | C4 | C3 | H4 | 12.7° | 0.0° |
| O1 | C5 | C1 | C4 | 7.9° | 3.9° |
| O1 | C5 | C1 | N5 | 177.3° | 180.0° |
| O1 | C5 | C1 | N1 | 168.0° | 175.8° |
| O1 | C5 | N5 | C6 | 0.4° | 0.0° |
| O1 | C5 | N5 | H7 | 179.6° | 180.0° |
| C4 | C3 | C2 | H4 | 180.0° | 180.0° |
| C3 | C4 | C1 | C5 | 171.6° | 179.7° |
| C3 | C4 | C1 | N1 | 4.1° | 0.0° |
| C4 | C3 | C2 | N3 | 170.6° | 180.0° |
| C4 | C3 | C2 | N2 | 5.7° | 0.0° |
| C3 | C4 | N4 | H6 | 174.9° | 77.1° |
| C1 | C4 | C3 | C2 | 6.7° | 0.0° |
| C4 | C1 | C5 | N1 | 175.9° | 179.7° |
| C4 | C1 | C5 | N5 | 174.8° | 176.1° |
| C4 | C1 | N1 | N2 | 0.0° | 0.0° |
| C1 | C4 | C3 | H4 | 173.3° | 179.9° |
| C1 | C4 | N4 | H6 | 1.1° | 102.9° |
| C3 | C2 | N3 | N2 | 176.7° | 179.9° |
| C3 | C2 | N3 | C13 | 0.7° | 174.6° |
| C3 | C2 | N2 | N1 | 1.5° | 0.0° |
| C3 | C2 | N3 | H5 | 179.3° | 5.3° |
| C1 | C5 | N5 | C6 | 176.8° | 180.0° |
| C5 | C1 | N1 | N2 | 176.0° | 179.7° |
| C1 | C5 | N5 | H7 | 3.2° | 0.1° |
| N5 | C5 | C1 | N1 | 9.3° | 4.2° |
| C5 | N5 | C6 | H7 | 180.0° | 179.9° |
| C5 | N5 | C6 | H2 | 180.0° | 180.0° |
| C5 | N5 | C6 | H1 | 60.0° | 60.0° |
| C5 | N5 | C6 | H3 | 60.0° | 60.0° |
| O3 | C13 | C14 | C19 | 47.6° | 0.3° |
| O3 | C13 | N3 | C2 | 12.4° | 5.0° |
| O3 | C13 | N3 | C14 | 179.4° | 179.7° |
| O3 | C13 | C14 | C20 | 19.5° | 68.9° |
| O3 | C13 | N3 | H5 | 167.6° | 175.1° |
| O3 | C13 | C14 | H11 | 165.6° | 145.4° |
| C1 | N1 | N2 | C2 | 1.4° | 0.0° |
| C20 | C19 | C14 | H19 | 109.6° | 107.5° |
| C20 | C19 | C14 | H20 | 109.7° | 107.5° |
| C19 | C20 | C14 | C13 | 107.4° | 107.5° |
| C19 | C20 | C14 | H21 | 109.6° | 107.5° |
| C19 | C20 | C14 | H22 | 109.6° | 107.5° |
| C20 | C19 | H19 | H20 | 144.4° | 145.6° |
| C19 | C20 | H21 | H22 | 144.4° | 145.7° |
| C20 | C19 | C14 | H11 | 106.6° | 107.5° |
| C19 | C14 | C13 | N3 | 131.9° | 179.9° |
| C19 | C14 | C13 | H11 | 146.8° | 145.6° |
| C14 | C19 | H19 | H20 | 144.3° | 145.7° |
| N5 | C6 | H2 | H1 | 120.0° | 120.0° |
| N5 | C6 | H2 | H3 | 120.0° | 120.0° |
| N5 | C6 | H1 | H3 | 120.0° | 120.0° |
| C2 | N3 | C13 | H5 | 180.0° | 179.9° |
| C2 | N3 | C13 | C14 | 167.0° | 175.3° |
| N3 | C2 | N2 | N1 | 175.3° | 180.0° |
| N3 | C2 | C3 | H4 | 9.4° | 0.0° |
| N2 | C2 | N3 | C13 | 176.0° | 5.4° |
| N2 | C2 | C3 | H4 | 174.3° | 179.9° |
| N2 | C2 | N3 | H5 | 4.0° | 174.6° |
| N3 | C13 | C14 | C20 | 161.1° | 111.4° |
| N3 | C13 | C14 | H11 | 15.0° | 34.3° |
| C13 | C14 | C20 | H11 | 146.0° | 145.1° |
| C13 | C14 | C19 | H19 | 3.0° | 0.0° |
| C13 | C14 | C19 | H20 | 143.6° | 145.0° |
| C13 | C14 | C20 | H21 | 143.0° | 145.0° |
| C13 | C14 | C20 | H22 | 2.2° | 0.0° |
| C14 | C13 | N3 | H5 | 13.0° | 4.6° |
| C14 | C20 | H21 | H22 | 144.4° | 145.6° |
| H17 | C18 | H16 | H18 | 120.0° | 119.9° |
| H12 | C16 | H14 | H13 | 120.0° | 120.0° |
| H19 | C19 | C20 | H21 | 140.7° | 145.0° |
| H19 | C19 | C20 | H22 | 0.0° | 0.0° |
| H19 | C19 | C14 | H11 | 143.7° | 145.0° |
| H20 | C19 | C20 | H21 | 0.0° | 0.1° |
| H20 | C19 | C20 | H22 | 140.7° | 145.0° |
| H20 | C19 | C14 | H11 | 3.1° | 0.1° |
| H21 | C20 | C14 | H11 | 3.0° | 0.1° |
| H22 | C20 | C14 | H11 | 143.8° | 145.0° |
| H7 | N5 | C6 | H2 | 0.0° | 0.0° |
| H7 | N5 | C6 | H1 | 120.0° | 120.0° |
| H7 | N5 | C6 | H3 | 120.0° | 120.0° |
| H2 | C6 | H1 | H3 | 120.0° | 120.0° |
| H8 | C8 | C9 | H9 | 1.7° | 0.0° |
| H9 | C9 | C10 | H10 | 1.6° | 0.0° |
