NEK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O14 | C13 | doub | 1.21Å | 1.27Å | |
| C13 | C12 | sing | 1.51Å | 1.53Å | |
| C13 | O15 | sing | 1.34Å | 1.24Å | |
| C12 | C11 | sing | 1.53Å | 1.56Å | |
| C11 | O10 | sing | 1.43Å | 1.41Å | |
| O10 | N09 | sing | 1.42Å | 1.40Å | |
| N09 | C08 | doub | 1.29Å | 1.25Å | |
| C08 | C04 | sing | 1.48Å | 1.53Å | |
| C04 | C05 | doub | 1.40Å | 1.53Å | Aromatic |
| C04 | C03 | sing | 1.40Å | 1.32Å | Aromatic |
| C05 | C06 | sing | 1.38Å | 1.32Å | Aromatic |
| C03 | C02 | doub | 1.38Å | 1.53Å | Aromatic |
| C06 | C01 | doub | 1.39Å | 1.53Å | Aromatic |
| C02 | C01 | sing | 1.39Å | 1.32Å | Aromatic |
| C01 | O07 | sing | 1.36Å | 1.40Å | |
| C02 | H02 | sing | 1.08Å | 1.08Å | |
| C03 | H03 | sing | 1.08Å | 1.08Å | |
| C05 | H05 | sing | 1.08Å | 1.08Å | |
| C06 | H06 | sing | 1.08Å | 1.08Å | |
| C08 | H08 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| O07 | HO07 | sing | 0.97Å | 0.95Å | |
| O15 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O14 | C13 | C12 | 122.1° | 120.0° |
| O14 | C13 | O15 | 121.5° | 120.0° |
| C12 | C13 | O15 | 116.4° | 120.0° |
| C13 | C12 | C11 | 114.9° | 109.5° |
| C13 | C12 | H121 | 108.1° | 109.5° |
| C13 | C12 | H122 | 108.1° | 109.4° |
| C13 | O15 | H1 | 109.5° | 117.0° |
| C12 | C11 | O10 | 105.9° | 109.4° |
| C12 | C11 | H111 | 110.3° | 109.5° |
| C12 | C11 | H112 | 110.4° | 109.4° |
| C11 | C12 | H121 | 108.1° | 109.5° |
| C11 | C12 | H122 | 108.1° | 109.5° |
| C11 | O10 | N09 | 109.3° | 114.0° |
| O10 | C11 | H111 | 110.4° | 109.5° |
| O10 | C11 | H112 | 110.4° | 109.5° |
| O10 | N09 | C08 | 120.7° | 120.0° |
| N09 | C08 | C04 | 120.1° | 120.0° |
| N09 | C08 | H08 | 119.9° | 120.0° |
| C08 | C04 | C05 | 120.2° | 120.1° |
| C08 | C04 | C03 | 119.9° | 120.1° |
| C04 | C08 | H08 | 120.0° | 120.0° |
| C05 | C04 | C03 | 119.8° | 119.8° |
| C04 | C05 | C06 | 120.1° | 119.9° |
| C04 | C05 | H05 | 120.0° | 120.0° |
| C04 | C03 | C02 | 120.1° | 119.9° |
| C04 | C03 | H03 | 119.9° | 120.0° |
| C05 | C06 | C01 | 119.9° | 120.1° |
| C06 | C05 | H05 | 119.9° | 120.1° |
| C05 | C06 | H06 | 120.1° | 119.9° |
| C03 | C02 | C01 | 120.0° | 120.1° |
| C03 | C02 | H02 | 120.0° | 119.9° |
| C02 | C03 | H03 | 119.9° | 120.1° |
| C06 | C01 | C02 | 120.1° | 120.2° |
| C06 | C01 | O07 | 120.0° | 119.9° |
| C01 | C06 | H06 | 120.0° | 120.0° |
| C02 | C01 | O07 | 120.0° | 119.9° |
| C01 | C02 | H02 | 120.0° | 119.9° |
| C01 | O07 | HO07 | 109.5° | 114.0° |
| H111 | C11 | H112 | 109.5° | 109.5° |
| H121 | C12 | H122 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O14 | C13 | C12 | O15 | 177.1° | 179.9° |
| O14 | C13 | C12 | C11 | 135.2° | 0.0° |
| O14 | C13 | C12 | H121 | 104.0° | 120.0° |
| O14 | C13 | C12 | H122 | 14.4° | 120.1° |
| O14 | C13 | O15 | H1 | 0.0° | 0.1° |
| C13 | C12 | C11 | H121 | 120.8° | 120.0° |
| C13 | C12 | C11 | H122 | 120.8° | 120.0° |
| C13 | C12 | C11 | O10 | 151.0° | 180.0° |
| C13 | C12 | C11 | H111 | 31.6° | 60.0° |
| C13 | C12 | C11 | H112 | 89.6° | 60.0° |
| C13 | C12 | H121 | H122 | 117.5° | 119.9° |
| C12 | C13 | O15 | H1 | 177.1° | 180.0° |
| O15 | C13 | C12 | C11 | 47.7° | 179.9° |
| O15 | C13 | C12 | H121 | 73.1° | 59.9° |
| O15 | C13 | C12 | H122 | 168.5° | 60.0° |
| C12 | C11 | O10 | H111 | 119.4° | 120.0° |
| C12 | C11 | O10 | H112 | 119.4° | 120.0° |
| C12 | C11 | O10 | N09 | 140.7° | 180.0° |
| C12 | C11 | H111 | H112 | 121.6° | 120.0° |
| C11 | C12 | H121 | H122 | 117.5° | 120.1° |
| C11 | O10 | N09 | C08 | 169.8° | 180.0° |
| O10 | C11 | H111 | H112 | 121.7° | 120.1° |
| O10 | C11 | C12 | H121 | 88.2° | 60.0° |
| O10 | C11 | C12 | H122 | 30.2° | 60.0° |
| O10 | N09 | C08 | C04 | 179.4° | 180.0° |
| O10 | N09 | C08 | H08 | 0.6° | 0.0° |
| N09 | O10 | C11 | H111 | 21.3° | 60.0° |
| N09 | O10 | C11 | H112 | 99.8° | 60.0° |
| N09 | C08 | C04 | H08 | 180.0° | 180.0° |
| N09 | C08 | C04 | C05 | 174.8° | 180.0° |
| N09 | C08 | C04 | C03 | 4.9° | 0.2° |
| C08 | C04 | C05 | C03 | 179.7° | 179.8° |
| C08 | C04 | C05 | C06 | 179.8° | 180.0° |
| C08 | C04 | C03 | C02 | 179.9° | 179.8° |
| C08 | C04 | C03 | H03 | 0.1° | 0.2° |
| C08 | C04 | C05 | H05 | 0.2° | 0.1° |
| C04 | C05 | C06 | H05 | 180.0° | 179.9° |
| C05 | C04 | C03 | C02 | 0.2° | 0.0° |
| C04 | C05 | C06 | C01 | 0.1° | 0.5° |
| C05 | C04 | C03 | H03 | 179.8° | 180.0° |
| C04 | C05 | C06 | H06 | 180.0° | 179.9° |
| C05 | C04 | C08 | H08 | 5.2° | 0.1° |
| C03 | C04 | C05 | C06 | 0.2° | 0.2° |
| C04 | C03 | C02 | H03 | 180.0° | 179.9° |
| C04 | C03 | C02 | C01 | 0.1° | 0.0° |
| C04 | C03 | C02 | H02 | 179.8° | 180.0° |
| C03 | C04 | C05 | H05 | 179.8° | 180.0° |
| C03 | C04 | C08 | H08 | 175.1° | 179.8° |
| C05 | C06 | C01 | H06 | 180.0° | 179.5° |
| C05 | C06 | C01 | C02 | 0.0° | 0.5° |
| C05 | C06 | C01 | O07 | 180.0° | 179.8° |
| C03 | C02 | C01 | C06 | 0.0° | 0.3° |
| C03 | C02 | C01 | H02 | 180.0° | 180.0° |
| C03 | C02 | C01 | O07 | 180.0° | 180.0° |
| C06 | C01 | C02 | O07 | 180.0° | 179.7° |
| C06 | C01 | C02 | H02 | 180.0° | 179.7° |
| C01 | C06 | C05 | H05 | 179.9° | 179.7° |
| C06 | C01 | O07 | HO07 | 180.0° | 90.3° |
| C01 | C02 | C03 | H03 | 179.9° | 179.9° |
| C02 | C01 | C06 | H06 | 179.9° | 180.0° |
| C02 | C01 | O07 | HO07 | 0.0° | 90.0° |
| O07 | C01 | C02 | H02 | 0.0° | 0.0° |
| O07 | C01 | C06 | H06 | 0.1° | 0.3° |
| H02 | C02 | C03 | H03 | 0.2° | 0.0° |
| H05 | C05 | C06 | H06 | 0.0° | 0.2° |
| H111 | C11 | C12 | H121 | 152.3° | 60.0° |
| H111 | C11 | C12 | H122 | 89.2° | 180.0° |
| H112 | C11 | C12 | H121 | 31.2° | 180.0° |
| H112 | C11 | C12 | H122 | 149.6° | 60.0° |
