LB0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C3 | doub | 1.32Å | 1.34Å | Aromatic |
| N | C4 | sing | 1.32Å | 1.34Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C1 | sing | 1.39Å | 1.41Å | Aromatic |
| C5 | N1 | sing | 1.40Å | 1.41Å | |
| C1 | C | sing | 1.51Å | 1.51Å | |
| O | C6 | doub | 1.21Å | 1.22Å | |
| N1 | C6 | sing | 1.35Å | 1.35Å | |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C8 | C9 | sing | 1.54Å | 1.54Å | |
| C8 | C7 | sing | 1.54Å | 1.55Å | |
| C9 | C11 | sing | 1.53Å | 1.44Å | |
| C9 | C10 | sing | 1.54Å | 1.54Å | |
| C12 | C11 | sing | 1.53Å | 1.50Å | |
| C12 | C13 | sing | 1.53Å | 1.49Å | |
| C7 | C10 | sing | 1.54Å | 1.55Å | |
| C11 | C13 | sing | 1.53Å | 1.50Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| C | H15 | sing | 1.09Å | 1.10Å | |
| C | H16 | sing | 1.09Å | 1.10Å | |
| C3 | H17 | sing | 1.08Å | 1.08Å | |
| C2 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | N | C4 | 117.4° | 121.8° |
| N | C3 | C2 | 123.6° | 120.9° |
| N | C3 | H17 | 118.2° | 119.5° |
| N | C4 | C5 | 123.2° | 120.6° |
| N | C4 | H2 | 118.4° | 119.7° |
| C3 | C2 | C1 | 119.6° | 119.3° |
| C2 | C3 | H17 | 118.2° | 119.6° |
| C3 | C2 | H18 | 120.2° | 120.3° |
| C4 | C5 | C1 | 118.9° | 119.1° |
| C4 | C5 | N1 | 121.5° | 120.5° |
| C5 | C4 | H2 | 118.4° | 119.7° |
| C2 | C1 | C5 | 117.2° | 118.3° |
| C2 | C1 | C | 120.7° | 120.8° |
| C1 | C2 | H18 | 120.2° | 120.4° |
| C1 | C5 | N1 | 119.5° | 120.4° |
| C5 | C1 | C | 122.0° | 120.8° |
| C5 | N1 | C6 | 124.3° | 120.0° |
| C5 | N1 | H1 | 117.8° | 120.0° |
| C1 | C | H14 | 109.5° | 109.5° |
| C1 | C | H15 | 109.5° | 109.5° |
| C1 | C | H16 | 109.4° | 109.5° |
| O | C6 | N1 | 123.5° | 120.1° |
| O | C6 | C7 | 122.1° | 120.0° |
| N1 | C6 | C7 | 114.4° | 120.0° |
| C6 | N1 | H1 | 117.8° | 120.1° |
| C6 | C7 | C8 | 116.5° | 113.6° |
| C6 | C7 | C10 | 116.5° | 113.6° |
| C6 | C7 | H3 | 111.9° | 112.8° |
| C9 | C8 | C7 | 86.9° | 87.1° |
| C8 | C9 | C11 | 115.1° | 113.6° |
| C8 | C9 | C10 | 87.7° | 87.1° |
| C9 | C8 | H4 | 114.8° | 113.6° |
| C9 | C8 | H5 | 114.8° | 113.6° |
| C8 | C9 | H10 | 112.2° | 113.6° |
| C8 | C7 | C10 | 87.1° | 87.1° |
| C8 | C7 | H3 | 111.3° | 113.7° |
| C7 | C8 | H4 | 114.8° | 113.6° |
| C7 | C8 | H5 | 114.8° | 113.7° |
| C11 | C9 | C10 | 113.3° | 113.6° |
| C9 | C11 | C12 | 120.7° | 117.5° |
| C9 | C11 | C13 | 119.3° | 117.5° |
| C11 | C9 | H10 | 113.7° | 112.9° |
| C9 | C11 | H11 | 115.8° | 115.5° |
| C9 | C10 | C7 | 87.0° | 87.1° |
| C9 | C10 | H6 | 114.8° | 113.6° |
| C9 | C10 | H7 | 114.8° | 113.7° |
| C10 | C9 | H10 | 112.2° | 113.6° |
| C11 | C12 | C13 | 60.1° | 60.0° |
| C12 | C11 | C13 | 59.8° | 60.0° |
| C12 | C11 | H11 | 114.8° | 117.5° |
| C11 | C12 | H12 | 120.0° | 117.5° |
| C11 | C12 | H13 | 120.0° | 117.5° |
| C12 | C13 | C11 | 60.1° | 60.0° |
| C12 | C13 | H8 | 120.0° | 117.4° |
| C12 | C13 | H9 | 120.0° | 117.5° |
| C13 | C12 | H12 | 120.0° | 117.5° |
| C13 | C12 | H13 | 120.0° | 117.5° |
| C10 | C7 | H3 | 111.3° | 113.6° |
| C7 | C10 | H6 | 114.7° | 113.6° |
| C7 | C10 | H7 | 114.8° | 113.6° |
| C11 | C13 | H8 | 120.0° | 117.5° |
| C11 | C13 | H9 | 120.0° | 117.5° |
| C13 | C11 | H11 | 114.8° | 117.5° |
| H4 | C8 | H5 | 109.5° | 112.9° |
| H6 | C10 | H7 | 109.5° | 112.9° |
| H8 | C13 | H9 | 109.4° | 115.6° |
| H12 | C12 | H13 | 109.5° | 115.6° |
| H14 | C | H15 | 109.5° | 109.5° |
| H14 | C | H16 | 109.5° | 109.4° |
| H15 | C | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C3 | C2 | H17 | 180.0° | 179.4° |
| C3 | N | C4 | C5 | 1.8° | 0.0° |
| N | C3 | C2 | C1 | 1.0° | 0.8° |
| C3 | N | C4 | H2 | 178.2° | 179.7° |
| N | C3 | C2 | H18 | 179.0° | 180.0° |
| C4 | N | C3 | C2 | 0.9° | 0.5° |
| N | C4 | C5 | H2 | 180.0° | 179.7° |
| N | C4 | C5 | C1 | 0.9° | 0.3° |
| N | C4 | C5 | N1 | 176.9° | 179.8° |
| C4 | N | C3 | H17 | 179.2° | 180.0° |
| C3 | C2 | C1 | H18 | 180.0° | 179.3° |
| C3 | C2 | C1 | C5 | 1.9° | 0.4° |
| C3 | C2 | C1 | C | 174.7° | 179.5° |
| C4 | C5 | C1 | C2 | 1.0° | 0.1° |
| C4 | C5 | C1 | N1 | 177.8° | 179.9° |
| C4 | C5 | C1 | C | 175.5° | 180.0° |
| C4 | C5 | N1 | C6 | 75.2° | 24.7° |
| C4 | C5 | N1 | H1 | 104.8° | 154.9° |
| C2 | C1 | C5 | C | 176.5° | 179.9° |
| C2 | C1 | C5 | N1 | 178.8° | 180.0° |
| C2 | C1 | C | H14 | 91.8° | 90.0° |
| C2 | C1 | C | H15 | 148.2° | 30.1° |
| C2 | C1 | C | H16 | 28.2° | 150.1° |
| C1 | C2 | C3 | H17 | 179.0° | 179.8° |
| C1 | C5 | N1 | C6 | 102.5° | 155.2° |
| C1 | C5 | N1 | H1 | 77.5° | 25.2° |
| C1 | C5 | C4 | H2 | 179.1° | 180.0° |
| C5 | C1 | C | H14 | 91.9° | 89.9° |
| C5 | C1 | C | H15 | 28.1° | 150.0° |
| C5 | C1 | C | H16 | 148.1° | 30.0° |
| C5 | C1 | C2 | H18 | 178.1° | 179.7° |
| N1 | C5 | C1 | C | 2.3° | 0.1° |
| C5 | N1 | C6 | O | 6.0° | 5.7° |
| C5 | N1 | C6 | H1 | 180.0° | 179.6° |
| C5 | N1 | C6 | C7 | 172.7° | 174.3° |
| N1 | C5 | C4 | H2 | 3.1° | 0.1° |
| C1 | C | H14 | H15 | 120.0° | 120.1° |
| C1 | C | H14 | H16 | 120.0° | 120.0° |
| C1 | C | H15 | H16 | 120.0° | 120.0° |
| C | C1 | C2 | H18 | 5.4° | 0.2° |
| O | C6 | N1 | C7 | 178.7° | 180.0° |
| O | C6 | C7 | C8 | 98.6° | 97.5° |
| O | C6 | C7 | C10 | 2.1° | 0.0° |
| O | C6 | N1 | H1 | 174.0° | 174.7° |
| O | C6 | C7 | H3 | 131.8° | 131.2° |
| N1 | C6 | C7 | C8 | 82.7° | 82.4° |
| N1 | C6 | C7 | C10 | 176.5° | 180.0° |
| N1 | C6 | C7 | H3 | 46.9° | 48.8° |
| C6 | C7 | C8 | C9 | 93.4° | 89.2° |
| C6 | C7 | C8 | C10 | 118.3° | 114.6° |
| C6 | C7 | C8 | H3 | 130.0° | 130.8° |
| C6 | C7 | C10 | C9 | 93.4° | 89.1° |
| C6 | C7 | C10 | H3 | 129.9° | 130.8° |
| C7 | C6 | N1 | H1 | 7.3° | 5.3° |
| C6 | C7 | C8 | H4 | 22.5° | 156.3° |
| C6 | C7 | C8 | H5 | 150.7° | 25.4° |
| C6 | C7 | C10 | H6 | 150.7° | 25.4° |
| C6 | C7 | C10 | H7 | 22.6° | 156.3° |
| C9 | C8 | C7 | H4 | 115.9° | 114.5° |
| C9 | C8 | C7 | H5 | 115.9° | 114.6° |
| C8 | C9 | C11 | C10 | 98.9° | 97.5° |
| C8 | C9 | C11 | H10 | 131.5° | 131.3° |
| C8 | C9 | C10 | H10 | 113.1° | 114.5° |
| C8 | C9 | C11 | C12 | 115.1° | 111.4° |
| C9 | C8 | C7 | C10 | 24.9° | 25.4° |
| C8 | C9 | C11 | C13 | 174.6° | 180.0° |
| C9 | C8 | C7 | H3 | 136.6° | 140.0° |
| C9 | C8 | H4 | H5 | 130.7° | 131.3° |
| C8 | C9 | C10 | H6 | 90.9° | 140.0° |
| C8 | C9 | C10 | H7 | 141.0° | 89.2° |
| C8 | C9 | C11 | H11 | 30.9° | 34.3° |
| C7 | C8 | C9 | C11 | 139.8° | 139.9° |
| C8 | C7 | C10 | H3 | 111.8° | 114.6° |
| C7 | C8 | H4 | H5 | 130.8° | 131.3° |
| C8 | C7 | C10 | H6 | 91.0° | 139.9° |
| C8 | C7 | C10 | H7 | 140.9° | 89.2° |
| C7 | C8 | C9 | H10 | 88.0° | 89.2° |
| C11 | C9 | C10 | H10 | 130.5° | 130.9° |
| C9 | C11 | C12 | C13 | 108.2° | 107.5° |
| C9 | C11 | C12 | H11 | 146.3° | 145.0° |
| C11 | C9 | C10 | C7 | 141.5° | 140.0° |
| C9 | C11 | C13 | H11 | 144.0° | 145.0° |
| C11 | C9 | C8 | H4 | 104.3° | 25.4° |
| C11 | C9 | C8 | H5 | 23.9° | 105.5° |
| C11 | C9 | C10 | H6 | 25.6° | 105.4° |
| C11 | C9 | C10 | H7 | 102.5° | 25.4° |
| C9 | C11 | C13 | H8 | 139.9° | 0.0° |
| C9 | C11 | C13 | H9 | 1.0° | 145.0° |
| C9 | C11 | C12 | H12 | 142.2° | 0.1° |
| C9 | C11 | C12 | H13 | 1.2° | 145.0° |
| C10 | C9 | C11 | C12 | 146.1° | 151.1° |
| C9 | C10 | C7 | H6 | 115.9° | 114.5° |
| C9 | C10 | C7 | H7 | 116.0° | 114.6° |
| C10 | C9 | C11 | C13 | 75.8° | 82.5° |
| C9 | C10 | C7 | H3 | 136.7° | 140.1° |
| C10 | C9 | C8 | H4 | 141.0° | 89.1° |
| C10 | C9 | C8 | H5 | 90.9° | 140.0° |
| C9 | C10 | H6 | H7 | 130.7° | 131.3° |
| C10 | C9 | C11 | H11 | 67.9° | 63.2° |
| C11 | C12 | C13 | H12 | 109.5° | 107.5° |
| C11 | C12 | C13 | H13 | 109.5° | 107.5° |
| C12 | C11 | C13 | H11 | 105.4° | 107.5° |
| C11 | C12 | C13 | H8 | 109.5° | 107.5° |
| C11 | C12 | C13 | H9 | 109.5° | 107.5° |
| C12 | C11 | C9 | H10 | 16.4° | 19.9° |
| C11 | C12 | H12 | H13 | 144.7° | 145.8° |
| C12 | C13 | H8 | H9 | 144.7° | 145.7° |
| C13 | C12 | H12 | H13 | 144.7° | 145.6° |
| C10 | C7 | C8 | H4 | 140.8° | 89.1° |
| C10 | C7 | C8 | H5 | 91.0° | 140.0° |
| C7 | C10 | H6 | H7 | 130.7° | 131.3° |
| C7 | C10 | C9 | H10 | 88.0° | 89.1° |
| C11 | C13 | H8 | H9 | 144.7° | 145.7° |
| C13 | C11 | C9 | H10 | 53.9° | 48.7° |
| H3 | C7 | C8 | H4 | 107.4° | 25.5° |
| H3 | C7 | C8 | H5 | 20.7° | 105.4° |
| H3 | C7 | C10 | H6 | 20.8° | 105.4° |
| H3 | C7 | C10 | H7 | 107.3° | 25.5° |
| H4 | C8 | C9 | H10 | 27.9° | 156.4° |
| H5 | C8 | C9 | H10 | 156.1° | 25.4° |
| H6 | C10 | C9 | H10 | 156.1° | 25.4° |
| H7 | C10 | C9 | H10 | 27.9° | 156.3° |
| H8 | C13 | C11 | H11 | 4.1° | 145.0° |
| H8 | C13 | C12 | H12 | 0.0° | 0.0° |
| H8 | C13 | C12 | H13 | 141.0° | 145.0° |
| H9 | C13 | C11 | H11 | 145.1° | 0.0° |
| H9 | C13 | C12 | H12 | 141.0° | 145.0° |
| H9 | C13 | C12 | H13 | 0.0° | 0.0° |
| H10 | C9 | C11 | H11 | 162.4° | 165.6° |
| H11 | C11 | C12 | H12 | 4.1° | 145.1° |
| H11 | C11 | C12 | H13 | 145.1° | 0.0° |
| H14 | C | H15 | H16 | 120.0° | 119.9° |
| H17 | C3 | C2 | H18 | 1.0° | 0.5° |
