LZB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.52Å | 1.52Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | N4 | sing | 1.46Å | 1.46Å | |
| N4 | C5 | sing | 1.41Å | 1.41Å | |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | N16 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | CL8 | sing | 1.73Å | 1.73Å | |
| C7 | N9 | doub | 1.33Å | 1.33Å | Aromatic |
| N9 | C10 | sing | 1.34Å | 1.34Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | N16 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.42Å | 1.42Å | |
| C11 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | N13 | trip | 1.14Å | 1.14Å | |
| C14 | N15 | doub | 1.37Å | 1.37Å | Aromatic |
| N15 | N16 | sing | 1.37Å | 1.37Å | Aromatic |
| C1 | H1C1 | sing | 1.10Å | 1.10Å | |
| C1 | H1C2 | sing | 1.10Å | 1.10Å | |
| C1 | H1C3 | sing | 1.10Å | 1.10Å | |
| C2 | H2 | sing | 1.10Å | 1.10Å | |
| C3 | H3C1 | sing | 1.10Å | 1.10Å | |
| C3 | H3C2 | sing | 1.10Å | 1.10Å | |
| C3 | H3C3 | sing | 1.10Å | 1.10Å | |
| N4 | H4 | sing | 1.00Å | 1.00Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 111.9° | 111.9° |
| C1 | C2 | N4 | 110.2° | 110.2° |
| C2 | C1 | H1C1 | 109.5° | 109.5° |
| C2 | C1 | H1C2 | 109.5° | 109.5° |
| C2 | C1 | H1C3 | 109.5° | 109.4° |
| C1 | C2 | H2 | 107.4° | 107.4° |
| C3 | C2 | N4 | 109.9° | 109.9° |
| C3 | C2 | H2 | 107.7° | 107.7° |
| C2 | C3 | H3C1 | 109.5° | 109.5° |
| C2 | C3 | H3C2 | 109.4° | 109.4° |
| C2 | C3 | H3C3 | 109.5° | 109.5° |
| C2 | N4 | C5 | 121.5° | 121.5° |
| N4 | C2 | H2 | 109.5° | 109.5° |
| C2 | N4 | H4 | 105.6° | 105.6° |
| N4 | C5 | C6 | 121.7° | 121.7° |
| N4 | C5 | N16 | 121.0° | 121.0° |
| C5 | N4 | H4 | 105.7° | 105.7° |
| C6 | C5 | N16 | 117.3° | 117.3° |
| C5 | C6 | C7 | 117.6° | 117.6° |
| C5 | C6 | H6 | 121.2° | 121.2° |
| C5 | N16 | C10 | 121.2° | 121.2° |
| C5 | N16 | N15 | 127.4° | 127.4° |
| C6 | C7 | CL8 | 119.9° | 119.9° |
| C6 | C7 | N9 | 124.9° | 124.9° |
| C7 | C6 | H6 | 121.2° | 121.2° |
| CL8 | C7 | N9 | 115.2° | 115.2° |
| C7 | N9 | C10 | 117.3° | 117.3° |
| N9 | C10 | C11 | 131.7° | 131.7° |
| N9 | C10 | N16 | 121.6° | 121.6° |
| C11 | C10 | N16 | 106.7° | 106.7° |
| C10 | C11 | C12 | 125.0° | 125.0° |
| C10 | C11 | C14 | 106.4° | 106.4° |
| C10 | N16 | N15 | 111.3° | 111.3° |
| C12 | C11 | C14 | 128.6° | 128.6° |
| C11 | C12 | N13 | 179.6° | 179.6° |
| C11 | C14 | N15 | 111.0° | 111.0° |
| C11 | C14 | H14 | 124.5° | 124.5° |
| C14 | N15 | N16 | 104.6° | 104.6° |
| N15 | C14 | H14 | 124.5° | 124.5° |
| H1C1 | C1 | H1C2 | 109.5° | 109.5° |
| H1C1 | C1 | H1C3 | 109.4° | 109.4° |
| H1C2 | C1 | H1C3 | 109.5° | 109.5° |
| H3C1 | C3 | H3C2 | 109.5° | 109.5° |
| H3C1 | C3 | H3C3 | 109.4° | 109.4° |
| H3C2 | C3 | H3C3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | N4 | 122.9° | 122.9° |
| C1 | C2 | C3 | H2 | 117.9° | 117.9° |
| C1 | C2 | N4 | H2 | 118.0° | 118.0° |
| C1 | C2 | N4 | C5 | 163.3° | 163.3° |
| C2 | C1 | H1C1 | H1C2 | 120.0° | 120.0° |
| C2 | C1 | H1C1 | H1C3 | 120.0° | 120.0° |
| C2 | C1 | H1C2 | H1C3 | 120.0° | 120.0° |
| C1 | C2 | C3 | H3C1 | 179.5° | 179.5° |
| C1 | C2 | C3 | H3C2 | 59.5° | 59.5° |
| C1 | C2 | C3 | H3C3 | 60.5° | 60.5° |
| C1 | C2 | N4 | H4 | 76.7° | 76.7° |
| C3 | C2 | N4 | H2 | 118.2° | 118.2° |
| C3 | C2 | N4 | C5 | 72.8° | 72.8° |
| C3 | C2 | C1 | H1C1 | 5.8° | 5.8° |
| C3 | C2 | C1 | H1C2 | 114.2° | 114.2° |
| C3 | C2 | C1 | H1C3 | 125.8° | 125.8° |
| C2 | C3 | H3C1 | H3C2 | 120.0° | 120.0° |
| C2 | C3 | H3C1 | H3C3 | 120.0° | 120.0° |
| C2 | C3 | H3C2 | H3C3 | 120.0° | 120.0° |
| C3 | C2 | N4 | H4 | 47.2° | 47.2° |
| C2 | N4 | C5 | H4 | 120.0° | 120.0° |
| C2 | N4 | C5 | C6 | 6.8° | 6.8° |
| C2 | N4 | C5 | N16 | 172.9° | 172.9° |
| N4 | C2 | C1 | H1C1 | 116.9° | 116.9° |
| N4 | C2 | C1 | H1C2 | 123.1° | 123.1° |
| N4 | C2 | C1 | H1C3 | 3.1° | 3.1° |
| N4 | C2 | C3 | H3C1 | 57.6° | 57.6° |
| N4 | C2 | C3 | H3C2 | 177.6° | 177.6° |
| N4 | C2 | C3 | H3C3 | 62.3° | 62.3° |
| N4 | C5 | C6 | N16 | 179.7° | 179.7° |
| N4 | C5 | C6 | C7 | 178.9° | 178.9° |
| N4 | C5 | N16 | C10 | 178.3° | 178.3° |
| N4 | C5 | N16 | N15 | 1.8° | 1.8° |
| C5 | N4 | C2 | H2 | 45.3° | 45.3° |
| N4 | C5 | C6 | H6 | 1.1° | 1.1° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | CL8 | 179.7° | 179.7° |
| C5 | C6 | C7 | N9 | 0.7° | 0.7° |
| C6 | C5 | N16 | C10 | 1.4° | 1.4° |
| C6 | C5 | N16 | N15 | 177.8° | 177.8° |
| C6 | C5 | N4 | H4 | 126.8° | 126.8° |
| N16 | C5 | C6 | C7 | 0.8° | 0.8° |
| C5 | N16 | C10 | N9 | 0.5° | 0.5° |
| C5 | N16 | C10 | C11 | 179.6° | 179.6° |
| C5 | N16 | C10 | N15 | 177.0° | 177.0° |
| C5 | N16 | N15 | C14 | 178.8° | 178.8° |
| N16 | C5 | N4 | H4 | 52.8° | 52.8° |
| N16 | C5 | C6 | H6 | 179.2° | 179.2° |
| C6 | C7 | CL8 | N9 | 179.6° | 179.6° |
| C6 | C7 | N9 | C10 | 1.6° | 1.6° |
| CL8 | C7 | N9 | C10 | 178.8° | 178.8° |
| CL8 | C7 | C6 | H6 | 0.4° | 0.4° |
| C7 | N9 | C10 | C11 | 178.9° | 178.9° |
| C7 | N9 | C10 | N16 | 1.0° | 1.0° |
| N9 | C7 | C6 | H6 | 179.3° | 179.3° |
| N9 | C10 | C11 | N16 | 179.9° | 179.9° |
| N9 | C10 | C11 | C12 | 0.1° | 0.1° |
| N9 | C10 | C11 | C14 | 178.1° | 178.1° |
| N9 | C10 | N16 | N15 | 177.5° | 177.5° |
| C10 | C11 | C12 | C14 | 177.8° | 177.8° |
| C10 | C11 | C12 | N13 | 73.8° | 73.8° |
| C10 | C11 | C14 | N15 | 0.8° | 0.8° |
| C11 | C10 | N16 | N15 | 2.6° | 2.6° |
| C10 | C11 | C14 | H14 | 179.2° | 179.2° |
| N16 | C10 | C11 | C12 | 179.8° | 179.8° |
| N16 | C10 | C11 | C14 | 2.0° | 2.0° |
| C10 | N16 | N15 | C14 | 2.1° | 2.1° |
| C12 | C11 | C14 | N15 | 178.9° | 178.9° |
| C12 | C11 | C14 | H14 | 1.1° | 1.1° |
| C14 | C11 | C12 | N13 | 104.0° | 104.0° |
| C11 | C14 | N15 | H14 | 180.0° | 180.0° |
| C11 | C14 | N15 | N16 | 0.8° | 0.8° |
| N16 | N15 | C14 | H14 | 179.3° | 179.3° |
| H1C1 | C1 | H1C2 | H1C3 | 120.0° | 120.0° |
| H1C1 | C1 | C2 | H2 | 123.9° | 123.9° |
| H1C2 | C1 | C2 | H2 | 3.8° | 3.8° |
| H1C3 | C1 | C2 | H2 | 116.2° | 116.2° |
| H2 | C2 | C3 | H3C1 | 61.6° | 61.6° |
| H2 | C2 | C3 | H3C2 | 58.3° | 58.3° |
| H2 | C2 | C3 | H3C3 | 178.4° | 178.4° |
| H2 | C2 | N4 | H4 | 165.4° | 165.4° |
| H3C1 | C3 | H3C2 | H3C3 | 120.0° | 120.0° |
