NY2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | N02 | doub | 1.22Å | 1.40Å | |
| N02 | C04 | sing | 1.48Å | 1.46Å | |
| N02 | O03 | sing | 1.22Å | 1.18Å | |
| C05 | C04 | doub | 1.35Å | 1.39Å | Aromatic |
| C05 | N06 | sing | 1.35Å | 1.32Å | Aromatic |
| C04 | C08 | sing | 1.41Å | 1.40Å | Aromatic |
| N06 | N07 | sing | 1.40Å | 1.36Å | Aromatic |
| C08 | N07 | doub | 1.32Å | 1.32Å | Aromatic |
| C08 | C09 | sing | 1.48Å | 1.39Å | |
| C10 | C09 | sing | 1.41Å | 1.40Å | |
| C10 | N11 | doub | 1.31Å | 1.33Å | |
| C09 | C19 | doub | 1.38Å | 1.39Å | |
| N11 | C12 | sing | 1.34Å | 1.36Å | |
| C19 | N18 | sing | 1.36Å | 1.36Å | |
| C12 | N18 | sing | 1.37Å | 1.31Å | |
| C12 | C13 | doub | 1.39Å | 1.43Å | |
| N18 | N17 | sing | 1.40Å | 1.41Å | |
| C13 | BR | sing | 1.89Å | 1.94Å | |
| C13 | C15 | sing | 1.39Å | 1.38Å | |
| N17 | C15 | sing | 1.35Å | 1.32Å | |
| C15 | O16 | doub | 1.22Å | 1.18Å | |
| C05 | H1 | sing | 1.08Å | 1.08Å | |
| N06 | H2 | sing | 0.97Å | 1.00Å | |
| C10 | H3 | sing | 1.08Å | 1.08Å | |
| N17 | H5 | sing | 0.97Å | 1.00Å | |
| C19 | H6 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | N02 | C04 | 118.8° | 120.0° |
| O01 | N02 | O03 | 119.1° | 120.0° |
| C04 | N02 | O03 | 122.1° | 120.0° |
| N02 | C04 | C05 | 123.9° | 126.1° |
| N02 | C04 | C08 | 130.0° | 126.1° |
| C04 | C05 | N06 | 108.4° | 108.0° |
| C05 | C04 | C08 | 106.1° | 107.8° |
| C04 | C05 | H1 | 125.8° | 126.0° |
| C05 | N06 | N07 | 108.6° | 108.1° |
| N06 | C05 | H1 | 125.8° | 126.0° |
| C05 | N06 | H2 | 125.7° | 125.9° |
| C04 | C08 | N07 | 107.4° | 107.9° |
| C04 | C08 | C09 | 129.1° | 126.0° |
| N06 | N07 | C08 | 109.4° | 108.1° |
| N07 | N06 | H2 | 125.7° | 125.9° |
| N07 | C08 | C09 | 123.5° | 126.1° |
| C08 | C09 | C10 | 120.7° | 120.5° |
| C08 | C09 | C19 | 121.9° | 120.5° |
| C09 | C10 | N11 | 119.9° | 120.1° |
| C10 | C09 | C19 | 117.4° | 119.0° |
| C09 | C10 | H3 | 120.1° | 120.0° |
| C10 | N11 | C12 | 120.6° | 121.2° |
| N11 | C10 | H3 | 120.0° | 120.0° |
| C09 | C19 | N18 | 119.9° | 119.0° |
| C09 | C19 | H6 | 120.0° | 120.5° |
| N11 | C12 | N18 | 121.4° | 120.8° |
| N11 | C12 | C13 | 131.0° | 131.8° |
| C19 | N18 | C12 | 120.8° | 120.0° |
| C19 | N18 | N17 | 130.5° | 132.0° |
| N18 | C19 | H6 | 120.0° | 120.5° |
| N18 | C12 | C13 | 107.6° | 107.4° |
| C12 | N18 | N17 | 108.8° | 108.0° |
| C12 | C13 | BR | 128.1° | 126.1° |
| C12 | C13 | C15 | 106.3° | 107.7° |
| N18 | N17 | C15 | 109.0° | 108.4° |
| N18 | N17 | H5 | 125.5° | 125.7° |
| BR | C13 | C15 | 125.6° | 126.1° |
| C13 | C15 | N17 | 108.3° | 108.4° |
| C13 | C15 | O16 | 125.9° | 125.8° |
| N17 | C15 | O16 | 125.8° | 125.8° |
| C15 | N17 | H5 | 125.5° | 125.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | N02 | C04 | O03 | 179.8° | 179.7° |
| O01 | N02 | C04 | C05 | 10.7° | 3.8° |
| O01 | N02 | C04 | C08 | 169.6° | 175.9° |
| N02 | C04 | C05 | C08 | 179.8° | 179.7° |
| N02 | C04 | C05 | N06 | 179.9° | 180.0° |
| N02 | C04 | C08 | N07 | 179.9° | 179.8° |
| N02 | C04 | C08 | C09 | 0.5° | 0.0° |
| N02 | C04 | C05 | H1 | 0.1° | 0.1° |
| O03 | N02 | C04 | C05 | 169.2° | 176.0° |
| O03 | N02 | C04 | C08 | 10.5° | 4.4° |
| C04 | C05 | N06 | H1 | 180.0° | 180.0° |
| C04 | C05 | N06 | N07 | 0.1° | 0.0° |
| C05 | C04 | C08 | N07 | 0.2° | 0.5° |
| C05 | C04 | C08 | C09 | 179.8° | 179.7° |
| C04 | C05 | N06 | H2 | 179.9° | 179.9° |
| N06 | C05 | C04 | C08 | 0.2° | 0.3° |
| C05 | N06 | N07 | H2 | 180.0° | 179.9° |
| C05 | N06 | N07 | C08 | 0.0° | 0.3° |
| C04 | C08 | N07 | N06 | 0.1° | 0.5° |
| C04 | C08 | N07 | C09 | 179.7° | 179.8° |
| C04 | C08 | C09 | C10 | 124.1° | 63.5° |
| C04 | C08 | C09 | C19 | 56.9° | 116.8° |
| C08 | C04 | C05 | H1 | 179.9° | 179.8° |
| N06 | N07 | C08 | C09 | 179.8° | 179.7° |
| N07 | N06 | C05 | H1 | 179.9° | 179.9° |
| N07 | C08 | C09 | C10 | 55.4° | 116.3° |
| N07 | C08 | C09 | C19 | 123.5° | 63.4° |
| C08 | N07 | N06 | H2 | 180.0° | 179.8° |
| C08 | C09 | C10 | C19 | 179.0° | 179.7° |
| C08 | C09 | C10 | N11 | 179.5° | 180.0° |
| C08 | C09 | C19 | N18 | 179.8° | 179.8° |
| C08 | C09 | C10 | H3 | 0.5° | 0.0° |
| C08 | C09 | C19 | H6 | 0.2° | 0.1° |
| C09 | C10 | N11 | H3 | 180.0° | 180.0° |
| C09 | C10 | N11 | C12 | 0.0° | 0.1° |
| C10 | C09 | C19 | N18 | 0.8° | 0.5° |
| C10 | C09 | C19 | H6 | 179.1° | 179.7° |
| N11 | C10 | C09 | C19 | 0.6° | 0.2° |
| C10 | N11 | C12 | N18 | 0.2° | 0.1° |
| C10 | N11 | C12 | C13 | 179.8° | 180.0° |
| C09 | C19 | N18 | H6 | 180.0° | 179.8° |
| C09 | C19 | N18 | C12 | 0.6° | 0.5° |
| C09 | C19 | N18 | N17 | 179.5° | 179.8° |
| C19 | C09 | C10 | H3 | 179.4° | 179.7° |
| N11 | C12 | N18 | C19 | 0.1° | 0.2° |
| N11 | C12 | N18 | C13 | 180.0° | 179.9° |
| N11 | C12 | N18 | N17 | 180.0° | 179.9° |
| N11 | C12 | C13 | BR | 0.0° | 0.1° |
| N11 | C12 | C13 | C15 | 179.9° | 179.9° |
| C12 | N11 | C10 | H3 | 180.0° | 180.0° |
| C19 | N18 | C12 | N17 | 180.0° | 179.8° |
| C19 | N18 | C12 | C13 | 179.9° | 179.7° |
| C19 | N18 | N17 | C15 | 179.8° | 179.7° |
| C19 | N18 | N17 | H5 | 0.2° | 0.2° |
| N18 | C12 | C13 | BR | 180.0° | 180.0° |
| N18 | C12 | C13 | C15 | 0.1° | 0.1° |
| C12 | N18 | N17 | C15 | 0.1° | 0.0° |
| C12 | N18 | N17 | H5 | 179.9° | 180.0° |
| C12 | N18 | C19 | H6 | 179.4° | 179.7° |
| C13 | C12 | N18 | N17 | 0.0° | 0.0° |
| C12 | C13 | BR | C15 | 179.9° | 180.0° |
| C12 | C13 | C15 | N17 | 0.1° | 0.1° |
| C12 | C13 | C15 | O16 | 180.0° | 180.0° |
| N18 | N17 | C15 | C13 | 0.2° | 0.0° |
| N18 | N17 | C15 | H5 | 180.0° | 180.0° |
| N18 | N17 | C15 | O16 | 180.0° | 180.0° |
| N17 | N18 | C19 | H6 | 0.6° | 0.0° |
| BR | C13 | C15 | N17 | 179.9° | 180.0° |
| BR | C13 | C15 | O16 | 0.1° | 0.0° |
| C13 | C15 | N17 | O16 | 179.8° | 180.0° |
| C13 | C15 | N17 | H5 | 179.8° | 179.9° |
| O16 | C15 | N17 | H5 | 0.0° | 0.0° |
| H1 | C05 | N06 | H2 | 0.1° | 0.0° |
