LB9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| NE2 | C1 | sing | 1.47Å | 1.45Å | |
| C1 | C2 | sing | 1.53Å | 1.49Å | |
| C2 | C3 | sing | 1.53Å | 1.50Å | |
| C3 | C4 | sing | 1.53Å | 1.49Å | |
| C4 | C5 | sing | 1.53Å | 1.50Å | |
| C5 | N1 | sing | 1.47Å | 1.48Å | |
| C1 | H1C1 | sing | 1.09Å | 1.10Å | |
| C1 | H1C2 | sing | 1.09Å | 1.10Å | |
| C2 | H2C1 | sing | 1.09Å | 1.10Å | |
| C2 | H2C2 | sing | 1.09Å | 1.10Å | |
| C3 | H3C1 | sing | 1.09Å | 1.10Å | |
| C3 | H3C2 | sing | 1.09Å | 1.10Å | |
| C4 | H4C1 | sing | 1.09Å | 1.10Å | |
| C4 | H4C2 | sing | 1.09Å | 1.10Å | |
| NE2 | HE21 | sing | 1.01Å | 1.00Å | |
| NE2 | HE22 | sing | 1.01Å | 1.00Å | |
| NE2 | H11 | sing | 1.01Å | 1.00Å | |
| C5 | H5C1 | sing | 1.09Å | 1.10Å | |
| C5 | H5C2 | sing | 1.09Å | 1.10Å | |
| N1 | H1N1 | sing | 1.01Å | 1.00Å | |
| N1 | H1N2 | sing | 1.01Å | 1.00Å | |
| N1 | H16 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| NE2 | C1 | C2 | 115.8° | 109.5° |
| NE2 | C1 | H1C1 | 107.9° | 109.5° |
| NE2 | C1 | H1C2 | 107.9° | 109.5° |
| C1 | NE2 | HE21 | 109.5° | 109.4° |
| C1 | NE2 | HE22 | 109.5° | 109.5° |
| C1 | NE2 | H11 | 109.5° | 109.5° |
| C1 | C2 | C3 | 112.8° | 109.5° |
| C2 | C1 | H1C1 | 107.8° | 109.5° |
| C2 | C1 | H1C2 | 107.8° | 109.4° |
| C1 | C2 | H2C1 | 108.6° | 109.4° |
| C1 | C2 | H2C2 | 108.7° | 109.5° |
| C2 | C3 | C4 | 114.6° | 109.5° |
| C3 | C2 | H2C1 | 108.6° | 109.5° |
| C3 | C2 | H2C2 | 108.6° | 109.5° |
| C2 | C3 | H3C1 | 108.2° | 109.5° |
| C2 | C3 | H3C2 | 108.2° | 109.5° |
| C3 | C4 | C5 | 112.9° | 109.5° |
| C4 | C3 | H3C1 | 108.2° | 109.5° |
| C4 | C3 | H3C2 | 108.2° | 109.5° |
| C3 | C4 | H4C1 | 108.6° | 109.5° |
| C3 | C4 | H4C2 | 108.6° | 109.5° |
| C4 | C5 | N1 | 111.6° | 109.5° |
| C5 | C4 | H4C1 | 108.6° | 109.4° |
| C5 | C4 | H4C2 | 108.6° | 109.5° |
| C4 | C5 | H5C1 | 108.9° | 109.4° |
| C4 | C5 | H5C2 | 108.9° | 109.5° |
| N1 | C5 | H5C1 | 108.9° | 109.5° |
| N1 | C5 | H5C2 | 108.9° | 109.5° |
| C5 | N1 | H1N1 | 109.5° | 109.5° |
| C5 | N1 | H1N2 | 109.4° | 109.4° |
| C5 | N1 | H16 | 109.5° | 109.5° |
| H1C1 | C1 | H1C2 | 109.5° | 109.5° |
| H2C1 | C2 | H2C2 | 109.5° | 109.5° |
| H3C1 | C3 | H3C2 | 109.5° | 109.5° |
| H4C1 | C4 | H4C2 | 109.5° | 109.5° |
| HE21 | NE2 | HE22 | 109.4° | 109.5° |
| HE21 | NE2 | H11 | 109.5° | 109.5° |
| HE22 | NE2 | H11 | 109.5° | 109.5° |
| H5C1 | C5 | H5C2 | 109.5° | 109.5° |
| H1N1 | N1 | H1N2 | 109.5° | 109.5° |
| H1N1 | N1 | H16 | 109.4° | 109.5° |
| H1N2 | N1 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| NE2 | C1 | C2 | H1C1 | 120.9° | 120.0° |
| NE2 | C1 | C2 | H1C2 | 121.0° | 120.0° |
| NE2 | C1 | C2 | C3 | 170.1° | 180.0° |
| NE2 | C1 | H1C1 | H1C2 | 117.1° | 120.0° |
| NE2 | C1 | C2 | H2C1 | 69.4° | 60.0° |
| NE2 | C1 | C2 | H2C2 | 49.7° | 60.0° |
| C1 | NE2 | HE21 | HE22 | 120.0° | 120.0° |
| C1 | NE2 | HE21 | H11 | 120.0° | 120.0° |
| C1 | NE2 | HE22 | H11 | 120.0° | 120.0° |
| C1 | C2 | C3 | H2C1 | 120.5° | 120.0° |
| C1 | C2 | C3 | H2C2 | 120.5° | 120.0° |
| C1 | C2 | C3 | C4 | 172.9° | 180.0° |
| C2 | C1 | H1C1 | H1C2 | 117.1° | 120.0° |
| C1 | C2 | H2C1 | H2C2 | 118.5° | 120.0° |
| C1 | C2 | C3 | H3C1 | 52.2° | 60.0° |
| C1 | C2 | C3 | H3C2 | 66.3° | 60.0° |
| C2 | C1 | NE2 | HE21 | 180.0° | 180.0° |
| C2 | C1 | NE2 | HE22 | 60.0° | 60.0° |
| C2 | C1 | NE2 | H11 | 60.0° | 60.0° |
| C2 | C3 | C4 | H3C1 | 120.8° | 120.0° |
| C2 | C3 | C4 | H3C2 | 120.8° | 120.0° |
| C2 | C3 | C4 | C5 | 171.8° | 180.0° |
| C3 | C2 | C1 | H1C1 | 49.2° | 60.0° |
| C3 | C2 | C1 | H1C2 | 68.9° | 60.0° |
| C3 | C2 | H2C1 | H2C2 | 118.5° | 120.0° |
| C2 | C3 | H3C1 | H3C2 | 117.7° | 120.0° |
| C2 | C3 | C4 | H4C1 | 67.7° | 60.0° |
| C2 | C3 | C4 | H4C2 | 51.3° | 60.0° |
| C3 | C4 | C5 | H4C1 | 120.5° | 120.0° |
| C3 | C4 | C5 | H4C2 | 120.5° | 120.0° |
| C3 | C4 | C5 | N1 | 174.7° | 180.0° |
| C4 | C3 | C2 | H2C1 | 66.6° | 60.0° |
| C4 | C3 | C2 | H2C2 | 52.4° | 60.0° |
| C4 | C3 | H3C1 | H3C2 | 117.6° | 120.0° |
| C3 | C4 | H4C1 | H4C2 | 118.4° | 120.0° |
| C3 | C4 | C5 | H5C1 | 65.0° | 60.0° |
| C3 | C4 | C5 | H5C2 | 54.4° | 60.0° |
| C4 | C5 | N1 | H5C1 | 120.3° | 120.0° |
| C4 | C5 | N1 | H5C2 | 120.3° | 120.0° |
| C5 | C4 | C3 | H3C1 | 51.0° | 60.0° |
| C5 | C4 | C3 | H3C2 | 67.4° | 60.0° |
| C5 | C4 | H4C1 | H4C2 | 118.5° | 120.0° |
| C4 | C5 | H5C1 | H5C2 | 119.0° | 120.0° |
| C4 | C5 | N1 | H1N1 | 180.0° | 60.0° |
| C4 | C5 | N1 | H1N2 | 60.0° | 180.0° |
| C4 | C5 | N1 | H16 | 60.0° | 60.0° |
| N1 | C5 | C4 | H4C1 | 54.2° | 60.0° |
| N1 | C5 | C4 | H4C2 | 64.8° | 60.0° |
| N1 | C5 | H5C1 | H5C2 | 119.0° | 120.0° |
| C5 | N1 | H1N1 | H1N2 | 120.0° | 120.0° |
| C5 | N1 | H1N1 | H16 | 120.0° | 120.0° |
| C5 | N1 | H1N2 | H16 | 120.0° | 120.0° |
| H1C1 | C1 | C2 | H2C1 | 169.7° | 60.0° |
| H1C1 | C1 | C2 | H2C2 | 71.3° | 180.0° |
| H1C1 | C1 | NE2 | HE21 | 59.1° | 60.0° |
| H1C1 | C1 | NE2 | HE22 | 60.9° | 180.0° |
| H1C1 | C1 | NE2 | H11 | 179.1° | 60.0° |
| H1C2 | C1 | C2 | H2C1 | 51.6° | 180.0° |
| H1C2 | C1 | C2 | H2C2 | 170.6° | 60.0° |
| H1C2 | C1 | NE2 | HE21 | 59.1° | 60.0° |
| H1C2 | C1 | NE2 | HE22 | 179.1° | 60.0° |
| H1C2 | C1 | NE2 | H11 | 60.9° | 180.0° |
| H2C1 | C2 | C3 | H3C1 | 172.6° | 180.0° |
| H2C1 | C2 | C3 | H3C2 | 54.1° | 60.0° |
| H2C2 | C2 | C3 | H3C1 | 68.3° | 60.0° |
| H2C2 | C2 | C3 | H3C2 | 173.2° | 180.0° |
| H3C1 | C3 | C4 | H4C1 | 171.6° | 180.0° |
| H3C1 | C3 | C4 | H4C2 | 69.5° | 60.0° |
| H3C2 | C3 | C4 | H4C1 | 53.1° | 60.0° |
| H3C2 | C3 | C4 | H4C2 | 172.1° | 180.0° |
| H4C1 | C4 | C5 | H5C1 | 174.5° | 180.0° |
| H4C1 | C4 | C5 | H5C2 | 66.1° | 60.0° |
| H4C2 | C4 | C5 | H5C1 | 55.5° | 60.0° |
| H4C2 | C4 | C5 | H5C2 | 174.9° | 180.0° |
| HE21 | NE2 | HE22 | H11 | 120.0° | 120.0° |
| H5C1 | C5 | N1 | H1N1 | 59.7° | 60.0° |
| H5C1 | C5 | N1 | H1N2 | 179.7° | 60.0° |
| H5C1 | C5 | N1 | H16 | 60.3° | 180.0° |
| H5C2 | C5 | N1 | H1N1 | 59.7° | 180.0° |
| H5C2 | C5 | N1 | H1N2 | 60.3° | 60.0° |
| H5C2 | C5 | N1 | H16 | 179.7° | 60.0° |
| H1N1 | N1 | H1N2 | H16 | 120.0° | 120.0° |
