ND5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O16 | C15 | doub | 1.21Å | 1.26Å | |
| O17 | C15 | sing | 1.34Å | 1.26Å | |
| C15 | C14 | sing | 1.51Å | 1.52Å | |
| C14 | C13 | sing | 1.53Å | 1.52Å | |
| C13 | O12 | sing | 1.43Å | 1.40Å | |
| O12 | N11 | sing | 1.42Å | 1.40Å | |
| N11 | C09 | doub | 1.29Å | 1.26Å | |
| C09 | C02 | sing | 1.48Å | 1.53Å | |
| C02 | C03 | doub | 1.40Å | 1.36Å | Aromatic |
| C02 | C01 | sing | 1.40Å | 1.39Å | Aromatic |
| O07 | C01 | sing | 1.36Å | 1.38Å | |
| C03 | C04 | sing | 1.38Å | 1.37Å | Aromatic |
| C01 | C06 | doub | 1.39Å | 1.39Å | Aromatic |
| C04 | BR1 | sing | 1.89Å | 1.93Å | |
| C04 | C05 | doub | 1.39Å | 1.39Å | Aromatic |
| C06 | C05 | sing | 1.38Å | 1.39Å | Aromatic |
| C06 | BR8 | sing | 1.89Å | 1.96Å | |
| C03 | H03 | sing | 1.08Å | 1.08Å | |
| C05 | H05 | sing | 1.08Å | 1.08Å | |
| C09 | H09 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| O07 | HO07 | sing | 0.97Å | 0.95Å | |
| O17 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O16 | C15 | O17 | 120.1° | 120.0° |
| O16 | C15 | C14 | 120.2° | 120.0° |
| O17 | C15 | C14 | 119.7° | 120.0° |
| C15 | O17 | H1 | 109.5° | 117.0° |
| C15 | C14 | C13 | 110.9° | 109.5° |
| C15 | C14 | H142 | 109.1° | 109.5° |
| C15 | C14 | H141 | 109.1° | 109.4° |
| C14 | C13 | O12 | 108.9° | 109.5° |
| C14 | C13 | H131 | 109.6° | 109.4° |
| C14 | C13 | H132 | 109.6° | 109.5° |
| C13 | C14 | H142 | 109.1° | 109.5° |
| C13 | C14 | H141 | 109.1° | 109.4° |
| C13 | O12 | N11 | 109.6° | 114.0° |
| O12 | C13 | H131 | 109.6° | 109.5° |
| O12 | C13 | H132 | 109.6° | 109.5° |
| O12 | N11 | C09 | 122.5° | 120.0° |
| N11 | C09 | C02 | 117.8° | 120.0° |
| N11 | C09 | H09 | 121.1° | 120.0° |
| C09 | C02 | C03 | 116.7° | 120.2° |
| C09 | C02 | C01 | 124.4° | 120.2° |
| C02 | C09 | H09 | 121.1° | 120.0° |
| C03 | C02 | C01 | 118.9° | 119.7° |
| C02 | C03 | C04 | 119.7° | 119.9° |
| C02 | C03 | H03 | 120.2° | 120.0° |
| C02 | C01 | O07 | 118.3° | 120.1° |
| C02 | C01 | C06 | 122.6° | 119.7° |
| O07 | C01 | C06 | 119.2° | 120.2° |
| C01 | O07 | HO07 | 109.5° | 114.0° |
| C03 | C04 | BR1 | 115.2° | 119.9° |
| C03 | C04 | C05 | 121.9° | 120.3° |
| C04 | C03 | H03 | 120.2° | 120.1° |
| C01 | C06 | C05 | 117.8° | 120.1° |
| C01 | C06 | BR8 | 120.3° | 119.9° |
| BR1 | C04 | C05 | 122.8° | 119.9° |
| C04 | C05 | C06 | 119.2° | 120.3° |
| C04 | C05 | H05 | 120.4° | 119.8° |
| C05 | C06 | BR8 | 122.0° | 120.0° |
| C06 | C05 | H05 | 120.4° | 119.9° |
| H131 | C13 | H132 | 109.5° | 109.4° |
| H142 | C14 | H141 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O16 | C15 | O17 | C14 | 179.6° | 180.0° |
| O16 | C15 | C14 | C13 | 31.6° | 0.1° |
| O16 | C15 | C14 | H142 | 88.6° | 120.0° |
| O16 | C15 | C14 | H141 | 151.8° | 120.0° |
| O16 | C15 | O17 | H1 | 0.0° | 0.1° |
| O17 | C15 | C14 | C13 | 148.8° | 180.0° |
| O17 | C15 | C14 | H142 | 91.0° | 60.0° |
| O17 | C15 | C14 | H141 | 28.6° | 60.1° |
| C15 | C14 | C13 | H142 | 120.2° | 120.1° |
| C15 | C14 | C13 | H141 | 120.2° | 119.9° |
| C15 | C14 | C13 | O12 | 114.1° | 180.0° |
| C15 | C14 | C13 | H131 | 126.0° | 60.0° |
| C15 | C14 | C13 | H132 | 5.8° | 59.9° |
| C15 | C14 | H142 | H141 | 119.3° | 120.0° |
| C14 | C15 | O17 | H1 | 179.6° | 179.9° |
| C14 | C13 | O12 | H131 | 119.9° | 120.0° |
| C14 | C13 | O12 | H132 | 119.9° | 120.0° |
| C14 | C13 | O12 | N11 | 102.2° | 180.0° |
| C14 | C13 | H131 | H132 | 120.3° | 119.9° |
| C13 | C14 | H142 | H141 | 119.3° | 120.0° |
| C13 | O12 | N11 | C09 | 163.7° | 180.0° |
| O12 | C13 | H131 | H132 | 120.3° | 120.0° |
| O12 | C13 | C14 | H142 | 6.1° | 60.0° |
| O12 | C13 | C14 | H141 | 125.7° | 60.0° |
| O12 | N11 | C09 | C02 | 179.3° | 180.0° |
| O12 | N11 | C09 | H09 | 0.7° | 0.0° |
| N11 | O12 | C13 | H131 | 17.7° | 60.0° |
| N11 | O12 | C13 | H132 | 137.9° | 60.0° |
| N11 | C09 | C02 | H09 | 180.0° | 180.0° |
| N11 | C09 | C02 | C03 | 11.1° | 180.0° |
| N11 | C09 | C02 | C01 | 169.2° | 0.0° |
| C09 | C02 | C03 | C01 | 179.7° | 180.0° |
| C09 | C02 | C01 | O07 | 0.2° | 0.3° |
| C09 | C02 | C03 | C04 | 179.8° | 180.0° |
| C09 | C02 | C01 | C06 | 179.3° | 180.0° |
| C09 | C02 | C03 | H03 | 0.2° | 0.0° |
| C03 | C02 | C01 | O07 | 179.5° | 179.7° |
| C02 | C03 | C04 | H03 | 180.0° | 180.0° |
| C03 | C02 | C01 | C06 | 0.4° | 0.0° |
| C02 | C03 | C04 | BR1 | 179.8° | 180.0° |
| C02 | C03 | C04 | C05 | 0.2° | 0.0° |
| C03 | C02 | C09 | H09 | 168.9° | 0.0° |
| C02 | C01 | O07 | C06 | 179.1° | 179.7° |
| C01 | C02 | C03 | C04 | 0.1° | 0.0° |
| C02 | C01 | C06 | C05 | 0.6° | 0.0° |
| C02 | C01 | C06 | BR8 | 179.8° | 180.0° |
| C01 | C02 | C03 | H03 | 179.9° | 180.0° |
| C01 | C02 | C09 | H09 | 10.8° | 180.0° |
| C02 | C01 | O07 | HO07 | 180.0° | 89.7° |
| O07 | C01 | C06 | C05 | 179.7° | 179.7° |
| O07 | C01 | C06 | BR8 | 0.6° | 0.3° |
| C03 | C04 | BR1 | C05 | 179.9° | 180.0° |
| C03 | C04 | C05 | C06 | 0.0° | 0.1° |
| C03 | C04 | C05 | H05 | 180.0° | 180.0° |
| C01 | C06 | C05 | C04 | 0.4° | 0.1° |
| C01 | C06 | C05 | BR8 | 179.6° | 179.9° |
| C01 | C06 | C05 | H05 | 179.6° | 180.0° |
| C06 | C01 | O07 | HO07 | 0.8° | 90.0° |
| BR1 | C04 | C05 | C06 | 179.9° | 179.9° |
| BR1 | C04 | C03 | H03 | 0.2° | 0.0° |
| BR1 | C04 | C05 | H05 | 0.1° | 0.0° |
| C04 | C05 | C06 | H05 | 180.0° | 179.9° |
| C04 | C05 | C06 | BR8 | 179.9° | 180.0° |
| C05 | C04 | C03 | H03 | 179.7° | 180.0° |
| BR8 | C06 | C05 | H05 | 0.1° | 0.1° |
| H131 | C13 | C14 | H142 | 113.8° | 60.1° |
| H131 | C13 | C14 | H141 | 5.8° | 179.9° |
| H132 | C13 | C14 | H142 | 126.0° | 180.0° |
| H132 | C13 | C14 | H141 | 114.4° | 60.0° |
