LBX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | C02 | doub | 1.21Å | 1.19Å | |
| O14 | C13 | sing | 1.43Å | 1.40Å | |
| O11 | C10 | doub | 1.21Å | 1.19Å | |
| C02 | C03 | sing | 1.51Å | 1.51Å | |
| C03 | C04 | sing | 1.51Å | 1.51Å | |
| C13 | C12 | sing | 1.53Å | 1.53Å | |
| N05 | C04 | doub | 1.28Å | 1.25Å | |
| N05 | C06 | sing | 1.46Å | 1.47Å | |
| C10 | C12 | sing | 1.51Å | 1.53Å | |
| C10 | C06 | sing | 1.51Å | 1.53Å | |
| C06 | C07 | sing | 1.51Å | 1.54Å | |
| C07 | O09 | doub | 1.21Å | 1.26Å | |
| C07 | O08 | sing | 1.34Å | 1.26Å | |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C02 | H3 | sing | 1.08Å | 1.08Å | |
| C03 | H4 | sing | 1.09Å | 1.10Å | |
| C03 | H5 | sing | 1.09Å | 1.10Å | |
| C04 | H6 | sing | 1.08Å | 1.08Å | |
| C06 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| O08 | H13 | sing | 0.97Å | 0.95Å | |
| O14 | H14 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | C03 | 121.1° | 120.0° |
| O01 | C02 | H3 | 119.5° | 120.0° |
| O14 | C13 | C12 | 106.8° | 109.5° |
| O14 | C13 | H1 | 110.1° | 109.5° |
| O14 | C13 | H2 | 110.1° | 109.4° |
| C13 | O14 | H14 | 109.5° | 114.1° |
| O11 | C10 | C12 | 121.2° | 120.0° |
| O11 | C10 | C06 | 120.3° | 120.0° |
| C02 | C03 | C04 | 110.5° | 109.5° |
| C03 | C02 | H3 | 119.4° | 120.1° |
| C02 | C03 | H4 | 109.2° | 109.5° |
| C02 | C03 | H5 | 109.2° | 109.5° |
| C03 | C04 | N05 | 127.5° | 120.0° |
| C04 | C03 | H4 | 109.2° | 109.4° |
| C04 | C03 | H5 | 109.2° | 109.5° |
| C03 | C04 | H6 | 116.3° | 120.0° |
| C13 | C12 | C10 | 112.6° | 109.5° |
| C12 | C13 | H1 | 110.1° | 109.5° |
| C12 | C13 | H2 | 110.1° | 109.5° |
| C13 | C12 | H9 | 108.7° | 109.5° |
| C13 | C12 | H10 | 108.7° | 109.5° |
| C04 | N05 | C06 | 113.8° | 120.0° |
| N05 | C04 | H6 | 116.2° | 120.0° |
| N05 | C06 | C10 | 111.9° | 109.5° |
| N05 | C06 | C07 | 113.8° | 109.5° |
| N05 | C06 | H8 | 107.4° | 109.4° |
| C12 | C10 | C06 | 118.5° | 120.0° |
| C10 | C12 | H9 | 108.7° | 109.4° |
| C10 | C12 | H10 | 108.7° | 109.5° |
| C10 | C06 | C07 | 109.9° | 109.5° |
| C10 | C06 | H8 | 106.8° | 109.5° |
| C06 | C07 | O09 | 119.5° | 120.0° |
| C06 | C07 | O08 | 121.6° | 120.0° |
| C07 | C06 | H8 | 106.6° | 109.4° |
| O09 | C07 | O08 | 118.8° | 120.0° |
| C07 | O08 | H13 | 109.5° | 117.0° |
| H1 | C13 | H2 | 109.5° | 109.5° |
| H4 | C03 | H5 | 109.5° | 109.5° |
| H9 | C12 | H10 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C03 | H3 | 180.0° | 179.9° |
| O01 | C02 | C03 | C04 | 68.4° | 125.0° |
| O01 | C02 | C03 | H4 | 51.8° | 115.1° |
| O01 | C02 | C03 | H5 | 171.5° | 4.9° |
| O14 | C13 | C12 | H1 | 119.6° | 120.0° |
| O14 | C13 | C12 | H2 | 119.6° | 120.0° |
| O14 | C13 | C12 | C10 | 38.4° | 180.0° |
| O14 | C13 | H1 | H2 | 121.2° | 120.0° |
| O14 | C13 | C12 | H9 | 82.1° | 60.0° |
| O14 | C13 | C12 | H10 | 158.9° | 60.0° |
| O11 | C10 | C12 | C13 | 0.0° | 0.3° |
| O11 | C10 | C06 | N05 | 19.5° | 19.7° |
| O11 | C10 | C12 | C06 | 179.3° | 179.7° |
| O11 | C10 | C06 | C07 | 107.9° | 100.3° |
| O11 | C10 | C06 | H8 | 136.8° | 139.7° |
| O11 | C10 | C12 | H9 | 120.5° | 120.3° |
| O11 | C10 | C12 | H10 | 120.4° | 119.7° |
| C02 | C03 | C04 | H4 | 120.2° | 120.0° |
| C02 | C03 | C04 | H5 | 120.1° | 120.0° |
| C02 | C03 | C04 | N05 | 113.3° | 125.0° |
| C02 | C03 | H4 | H5 | 119.6° | 120.0° |
| C02 | C03 | C04 | H6 | 66.7° | 55.1° |
| C03 | C04 | N05 | H6 | 180.0° | 179.9° |
| C03 | C04 | N05 | C06 | 178.9° | 180.0° |
| C04 | C03 | C02 | H3 | 111.7° | 55.0° |
| C04 | C03 | H4 | H5 | 119.5° | 120.0° |
| C13 | C12 | C10 | H9 | 120.5° | 120.0° |
| C13 | C12 | C10 | H10 | 120.5° | 120.0° |
| C13 | C12 | C10 | C06 | 179.3° | 180.0° |
| C12 | C13 | H1 | H2 | 121.3° | 120.0° |
| C13 | C12 | H9 | H10 | 118.6° | 120.0° |
| C12 | C13 | O14 | H14 | 37.9° | 179.9° |
| C04 | N05 | C06 | C10 | 169.4° | 120.0° |
| C04 | N05 | C06 | C07 | 65.3° | 120.0° |
| N05 | C04 | C03 | H4 | 6.8° | 5.0° |
| N05 | C04 | C03 | H5 | 126.6° | 115.0° |
| C04 | N05 | C06 | H8 | 52.4° | 0.0° |
| N05 | C06 | C10 | C12 | 161.2° | 160.0° |
| N05 | C06 | C10 | C07 | 127.4° | 120.0° |
| N05 | C06 | C10 | H8 | 117.3° | 120.0° |
| N05 | C06 | C07 | H8 | 118.2° | 119.9° |
| N05 | C06 | C07 | O09 | 111.6° | 0.1° |
| N05 | C06 | C07 | O08 | 70.4° | 180.0° |
| C06 | N05 | C04 | H6 | 1.1° | 0.1° |
| C12 | C10 | C06 | C07 | 71.4° | 80.0° |
| C10 | C12 | C13 | H1 | 158.0° | 60.0° |
| C10 | C12 | C13 | H2 | 81.2° | 60.0° |
| C12 | C10 | C06 | H8 | 43.9° | 40.0° |
| C10 | C12 | H9 | H10 | 118.6° | 120.0° |
| C10 | C06 | C07 | H8 | 115.4° | 120.0° |
| C10 | C06 | C07 | O09 | 14.8° | 120.0° |
| C10 | C06 | C07 | O08 | 163.2° | 59.9° |
| C06 | C10 | C12 | H9 | 60.2° | 60.0° |
| C06 | C10 | C12 | H10 | 58.9° | 60.0° |
| C06 | C07 | O09 | O08 | 178.1° | 179.9° |
| C06 | C07 | O08 | H13 | 178.1° | 179.9° |
| O09 | C07 | C06 | H8 | 130.2° | 120.0° |
| O09 | C07 | O08 | H13 | 0.0° | 0.0° |
| O08 | C07 | C06 | H8 | 47.9° | 60.1° |
| H1 | C13 | C12 | H9 | 37.5° | 180.0° |
| H1 | C13 | C12 | H10 | 81.6° | 60.0° |
| H1 | C13 | O14 | H14 | 157.5° | 60.0° |
| H2 | C13 | C12 | H9 | 158.4° | 60.0° |
| H2 | C13 | C12 | H10 | 39.3° | 180.0° |
| H2 | C13 | O14 | H14 | 81.7° | 60.0° |
| H3 | C02 | C03 | H4 | 128.2° | 65.0° |
| H3 | C02 | C03 | H5 | 8.5° | 175.0° |
| H4 | C03 | C04 | H6 | 173.2° | 175.1° |
| H5 | C03 | C04 | H6 | 53.5° | 65.0° |
