NNX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL2 | C23 | sing | 1.74Å | 1.79Å | |
| N18 | C19 | sing | 1.47Å | 1.46Å | |
| C19 | C20 | sing | 1.51Å | 1.52Å | |
| C20 | N21 | doub | 1.32Å | 1.35Å | Aromatic |
| C20 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| N21 | C25 | sing | 1.32Å | 1.34Å | Aromatic |
| N21 | C27 | sing | 1.46Å | 1.47Å | |
| C22 | C23 | doub | 1.39Å | 1.40Å | Aromatic |
| C23 | C24 | sing | 1.39Å | 1.39Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| N18 | HN18 | sing | 1.01Å | 1.00Å | |
| N18 | HN1A | sing | 1.01Å | 1.00Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C27 | H27 | sing | 1.09Å | 1.10Å | |
| C27 | H27A | sing | 1.09Å | 1.10Å | |
| C27 | H27B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL2 | C23 | C22 | 121.2° | 120.8° |
| CL2 | C23 | C24 | 119.0° | 120.7° |
| N18 | C19 | C20 | 112.5° | 109.4° |
| C19 | N18 | HN18 | 109.5° | 111.0° |
| C19 | N18 | HN1A | 109.4° | 110.9° |
| N18 | C19 | H19 | 108.4° | 109.5° |
| N18 | C19 | H19A | 108.5° | 109.5° |
| C19 | C20 | N21 | 120.8° | 119.6° |
| C19 | C20 | C22 | 119.3° | 119.6° |
| C20 | C19 | H19 | 108.5° | 109.5° |
| C20 | C19 | H19A | 108.5° | 109.5° |
| N21 | C20 | C22 | 119.9° | 120.8° |
| C20 | N21 | C25 | 121.3° | 121.7° |
| C20 | N21 | C27 | 120.4° | 119.1° |
| C20 | C22 | C23 | 119.3° | 119.2° |
| C20 | C22 | H22 | 120.3° | 120.5° |
| C25 | N21 | C27 | 118.3° | 119.2° |
| N21 | C25 | C24 | 121.3° | 120.8° |
| N21 | C25 | H25 | 119.3° | 119.6° |
| N21 | C27 | H27 | 109.5° | 109.5° |
| N21 | C27 | H27A | 109.5° | 109.5° |
| N21 | C27 | H27B | 109.5° | 109.5° |
| C22 | C23 | C24 | 119.8° | 118.4° |
| C23 | C22 | H22 | 120.4° | 120.4° |
| C23 | C24 | C25 | 118.4° | 119.1° |
| C23 | C24 | H24 | 120.8° | 120.5° |
| C25 | C24 | H24 | 120.8° | 120.4° |
| C24 | C25 | H25 | 119.3° | 119.6° |
| HN18 | N18 | HN1A | 109.5° | 111.0° |
| H19 | C19 | H19A | 110.4° | 109.5° |
| H27 | C27 | H27A | 109.5° | 109.4° |
| H27 | C27 | H27B | 109.4° | 109.5° |
| H27A | C27 | H27B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL2 | C23 | C22 | C20 | 178.7° | 180.0° |
| CL2 | C23 | C22 | C24 | 179.7° | 180.0° |
| CL2 | C23 | C24 | C25 | 178.8° | 179.8° |
| CL2 | C23 | C22 | H22 | 1.3° | 0.0° |
| CL2 | C23 | C24 | H24 | 1.2° | 0.0° |
| N18 | C19 | C20 | H19 | 120.0° | 120.0° |
| N18 | C19 | C20 | H19A | 120.0° | 120.0° |
| N18 | C19 | C20 | N21 | 98.3° | 85.1° |
| N18 | C19 | C20 | C22 | 82.5° | 95.2° |
| C19 | N18 | HN18 | HN1A | 120.0° | 123.9° |
| N18 | C19 | H19 | H19A | 118.7° | 120.0° |
| C19 | C20 | N21 | C22 | 179.1° | 179.7° |
| C19 | C20 | N21 | C25 | 179.5° | 180.0° |
| C19 | C20 | N21 | C27 | 0.9° | 0.1° |
| C19 | C20 | C22 | C23 | 179.9° | 179.9° |
| C20 | C19 | N18 | HN18 | 180.0° | 56.1° |
| C20 | C19 | N18 | HN1A | 60.0° | 180.0° |
| C20 | C19 | H19 | H19A | 118.7° | 120.0° |
| C19 | C20 | C22 | H22 | 0.1° | 0.0° |
| C20 | N21 | C25 | C27 | 179.7° | 180.0° |
| N21 | C20 | C22 | C23 | 0.8° | 0.3° |
| C20 | N21 | C25 | C24 | 0.2° | 0.0° |
| N21 | C20 | C19 | H19 | 141.7° | 34.9° |
| N21 | C20 | C19 | H19A | 21.7° | 154.9° |
| N21 | C20 | C22 | H22 | 179.2° | 179.7° |
| C20 | N21 | C25 | H25 | 179.8° | 180.0° |
| C20 | N21 | C27 | H27 | 180.0° | 84.5° |
| C20 | N21 | C27 | H27A | 60.0° | 155.5° |
| C20 | N21 | C27 | H27B | 60.0° | 35.6° |
| C22 | C20 | N21 | C25 | 0.3° | 0.3° |
| C22 | C20 | N21 | C27 | 180.0° | 179.7° |
| C20 | C22 | C23 | H22 | 180.0° | 180.0° |
| C20 | C22 | C23 | C24 | 1.1° | 0.0° |
| C22 | C20 | C19 | H19 | 37.5° | 144.8° |
| C22 | C20 | C19 | H19A | 157.5° | 24.8° |
| N21 | C25 | C24 | C23 | 0.5° | 0.3° |
| N21 | C25 | C24 | H25 | 180.0° | 180.0° |
| N21 | C25 | C24 | H24 | 179.5° | 180.0° |
| C25 | N21 | C27 | H27 | 0.3° | 95.5° |
| C25 | N21 | C27 | H27A | 120.3° | 24.4° |
| C25 | N21 | C27 | H27B | 119.7° | 144.4° |
| C27 | N21 | C25 | C24 | 179.9° | 180.0° |
| C27 | N21 | C25 | H25 | 0.1° | 0.0° |
| N21 | C27 | H27 | H27A | 120.0° | 120.0° |
| N21 | C27 | H27 | H27B | 120.0° | 120.0° |
| N21 | C27 | H27A | H27B | 120.0° | 120.0° |
| C22 | C23 | C24 | C25 | 0.9° | 0.3° |
| C22 | C23 | C24 | H24 | 179.1° | 180.0° |
| C23 | C24 | C25 | H24 | 180.0° | 179.7° |
| C24 | C23 | C22 | H22 | 178.9° | 180.0° |
| C23 | C24 | C25 | H25 | 179.5° | 179.7° |
| HN18 | N18 | C19 | H19 | 60.0° | 176.1° |
| HN18 | N18 | C19 | H19A | 60.0° | 63.8° |
| HN1A | N18 | C19 | H19 | 60.0° | 60.0° |
| HN1A | N18 | C19 | H19A | 180.0° | 60.1° |
| H24 | C24 | C25 | H25 | 0.5° | 0.0° |
| H27 | C27 | H27A | H27B | 120.0° | 120.0° |
