NBT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C1 | H1C1 | sing | 1.09Å | 1.10Å | |
| C1 | H1C2 | sing | 1.09Å | 1.10Å | |
| C1 | H1C3 | sing | 1.09Å | 1.10Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | NCG | sing | 1.47Å | 1.47Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| 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 | |
| C4 | H4C3 | sing | 1.09Å | 1.10Å | |
| O15 | NCG | sing | 1.22Å | 1.42Å | |
| O16 | NCG | doub | 1.22Å | 1.42Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | H1C1 | 109.5° | 109.5° |
| C2 | C1 | H1C2 | 109.5° | 109.5° |
| C2 | C1 | H1C3 | 109.5° | 109.5° |
| C1 | C2 | C3 | 111.0° | 109.5° |
| C1 | C2 | NCG | 108.2° | 109.4° |
| C1 | C2 | H2 | 109.6° | 109.5° |
| H1C1 | C1 | H1C2 | 109.5° | 109.5° |
| H1C1 | C1 | H1C3 | 109.4° | 109.4° |
| H1C2 | C1 | H1C3 | 109.5° | 109.5° |
| C3 | C2 | NCG | 110.4° | 109.5° |
| C3 | C2 | H2 | 107.3° | 109.5° |
| C2 | C3 | C4 | 111.7° | 109.5° |
| C2 | C3 | H3C1 | 108.2° | 109.5° |
| C2 | C3 | H3C2 | 108.7° | 109.5° |
| NCG | C2 | H2 | 110.2° | 109.4° |
| C2 | NCG | O15 | 120.2° | 119.9° |
| C2 | NCG | O16 | 119.5° | 120.0° |
| C4 | C3 | H3C1 | 108.2° | 109.4° |
| C4 | C3 | H3C2 | 108.7° | 109.5° |
| C3 | C4 | H4C1 | 109.4° | 109.5° |
| C3 | C4 | H4C2 | 109.5° | 109.5° |
| C3 | C4 | H4C3 | 109.5° | 109.5° |
| H3C1 | C3 | H3C2 | 111.3° | 109.4° |
| H4C1 | C4 | H4C2 | 109.5° | 109.4° |
| H4C1 | C4 | H4C3 | 109.4° | 109.5° |
| H4C2 | C4 | H4C3 | 109.5° | 109.4° |
| O15 | NCG | O16 | 120.3° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| 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 | NCG | 120.0° | 120.0° |
| C1 | C2 | C3 | H2 | 119.8° | 120.0° |
| C1 | C2 | NCG | H2 | 119.8° | 119.9° |
| C1 | C2 | C3 | C4 | 170.2° | 175.0° |
| C1 | C2 | C3 | H3C1 | 51.2° | 65.0° |
| C1 | C2 | C3 | H3C2 | 69.8° | 55.0° |
| C1 | C2 | NCG | O15 | 114.9° | 60.1° |
| C1 | C2 | NCG | O16 | 64.6° | 120.0° |
| H1C1 | C1 | H1C2 | H1C3 | 120.0° | 120.0° |
| H1C1 | C1 | C2 | C3 | 15.6° | 60.0° |
| H1C1 | C1 | C2 | NCG | 136.9° | 60.0° |
| H1C1 | C1 | C2 | H2 | 102.9° | 179.9° |
| H1C2 | C1 | C2 | C3 | 104.5° | 60.0° |
| H1C2 | C1 | C2 | NCG | 16.9° | 180.0° |
| H1C2 | C1 | C2 | H2 | 137.1° | 60.0° |
| H1C3 | C1 | C2 | C3 | 135.5° | 180.0° |
| H1C3 | C1 | C2 | NCG | 103.1° | 60.0° |
| H1C3 | C1 | C2 | H2 | 17.1° | 60.0° |
| C3 | C2 | NCG | H2 | 118.4° | 120.0° |
| C2 | C3 | C4 | H3C1 | 119.1° | 120.0° |
| C2 | C3 | C4 | H3C2 | 120.0° | 120.1° |
| C2 | C3 | H3C1 | H3C2 | 119.4° | 120.0° |
| C2 | C3 | C4 | H4C1 | 24.9° | 60.0° |
| C2 | C3 | C4 | H4C2 | 95.1° | 180.0° |
| C2 | C3 | C4 | H4C3 | 144.9° | 60.0° |
| C3 | C2 | NCG | O15 | 123.4° | 60.0° |
| C3 | C2 | NCG | O16 | 57.1° | 119.9° |
| NCG | C2 | C3 | C4 | 50.2° | 65.0° |
| NCG | C2 | C3 | H3C1 | 68.9° | 55.0° |
| NCG | C2 | C3 | H3C2 | 170.2° | 175.0° |
| C2 | NCG | O15 | O16 | 179.5° | 179.9° |
| H2 | C2 | C3 | C4 | 70.0° | 55.0° |
| H2 | C2 | C3 | H3C1 | 171.0° | 175.0° |
| H2 | C2 | C3 | H3C2 | 50.0° | 65.0° |
| H2 | C2 | NCG | O15 | 4.9° | 180.0° |
| H2 | C2 | NCG | O16 | 175.6° | 0.1° |
| C4 | C3 | H3C1 | H3C2 | 119.4° | 119.9° |
| C3 | C4 | H4C1 | H4C2 | 120.0° | 120.0° |
| C3 | C4 | H4C1 | H4C3 | 120.0° | 120.0° |
| C3 | C4 | H4C2 | H4C3 | 120.0° | 120.0° |
| H3C1 | C3 | C4 | H4C1 | 144.0° | 180.0° |
| H3C1 | C3 | C4 | H4C2 | 23.9° | 60.0° |
| H3C1 | C3 | C4 | H4C3 | 96.1° | 60.0° |
| H3C2 | C3 | C4 | H4C1 | 95.1° | 60.0° |
| H3C2 | C3 | C4 | H4C2 | 144.9° | 59.9° |
| H3C2 | C3 | C4 | H4C3 | 24.9° | 179.9° |
| H4C1 | C4 | H4C2 | H4C3 | 120.0° | 120.0° |
