BNY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C6 | doub | 1.39Å | 1.37Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.36Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | C3 | doub | 1.39Å | 1.41Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | doub | 1.40Å | 1.39Å | Aromatic |
| C3 | C8 | sing | 1.40Å | 1.41Å | Aromatic |
| C3 | N | sing | 1.39Å | 1.35Å | |
| C8 | C9 | sing | 1.47Å | 1.52Å | |
| C2 | N | sing | 1.40Å | 1.36Å | |
| C2 | C1 | doub | 1.39Å | 1.42Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | O1 | doub | 1.22Å | 1.32Å | |
| C9 | O | sing | 1.35Å | 1.22Å | |
| C1 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C1 | C | sing | 1.51Å | 1.53Å | |
| C13 | N1 | sing | 1.48Å | 1.42Å | |
| N1 | O2 | doub | 1.22Å | 1.38Å | |
| N1 | O3 | doub | 1.22Å | 1.38Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H5 | sing | 1.08Å | 1.08Å | |
| C | H6 | sing | 1.09Å | 1.10Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| N | H11 | sing | 0.97Å | 1.00Å | |
| O | H12 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C5 | C4 | 122.7° | 120.5° |
| C5 | C6 | C7 | 118.4° | 120.4° |
| C6 | C5 | H2 | 118.7° | 119.7° |
| C5 | C6 | H3 | 120.8° | 119.8° |
| C5 | C4 | C3 | 119.5° | 120.1° |
| C5 | C4 | H1 | 120.3° | 120.0° |
| C4 | C5 | H2 | 118.7° | 119.8° |
| C6 | C7 | C8 | 121.0° | 119.9° |
| C7 | C6 | H3 | 120.8° | 119.8° |
| C6 | C7 | H4 | 119.5° | 120.1° |
| C4 | C3 | C8 | 119.0° | 119.6° |
| C4 | C3 | N | 123.3° | 120.2° |
| C3 | C4 | H1 | 120.2° | 120.0° |
| C11 | C10 | C2 | 121.7° | 120.0° |
| C10 | C11 | C12 | 118.8° | 120.1° |
| C10 | C11 | H5 | 120.6° | 120.0° |
| C11 | C10 | H10 | 119.2° | 120.1° |
| C10 | C2 | N | 123.3° | 120.1° |
| C10 | C2 | C1 | 119.0° | 119.8° |
| C2 | C10 | H10 | 119.1° | 120.0° |
| C11 | C12 | C13 | 121.0° | 120.1° |
| C12 | C11 | H5 | 120.6° | 120.0° |
| C11 | C12 | H9 | 119.5° | 119.9° |
| C7 | C8 | C3 | 119.3° | 119.6° |
| C7 | C8 | C9 | 115.5° | 120.2° |
| C8 | C7 | H4 | 119.5° | 120.1° |
| C8 | C3 | N | 117.8° | 120.2° |
| C3 | C8 | C9 | 125.2° | 120.2° |
| C3 | N | C2 | 131.4° | 120.0° |
| C3 | N | H11 | 114.3° | 120.0° |
| C8 | C9 | O1 | 119.7° | 120.0° |
| C8 | C9 | O | 116.6° | 120.0° |
| N | C2 | C1 | 117.2° | 120.1° |
| C2 | N | H11 | 114.3° | 120.0° |
| C2 | C1 | C13 | 119.3° | 119.9° |
| C2 | C1 | C | 116.9° | 120.0° |
| C12 | C13 | C1 | 120.1° | 120.1° |
| C12 | C13 | N1 | 115.8° | 119.9° |
| C13 | C12 | H9 | 119.5° | 120.0° |
| O1 | C9 | O | 123.7° | 120.0° |
| C9 | O | H12 | 109.5° | 117.0° |
| C13 | C1 | C | 123.7° | 120.0° |
| C1 | C13 | N1 | 124.1° | 120.0° |
| C1 | C | H6 | 109.5° | 109.5° |
| C1 | C | H7 | 109.5° | 109.5° |
| C1 | C | H8 | 109.5° | 109.5° |
| C13 | N1 | O2 | 121.4° | 120.0° |
| C13 | N1 | O3 | 121.9° | 120.0° |
| O2 | N1 | O3 | 116.6° | 120.0° |
| H6 | C | H7 | 109.4° | 109.4° |
| H6 | C | H8 | 109.5° | 109.4° |
| H7 | C | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C5 | C4 | H2 | 180.0° | 180.0° |
| C5 | C6 | C7 | H3 | 180.0° | 179.9° |
| C6 | C5 | C4 | C3 | 5.6° | 0.0° |
| C5 | C6 | C7 | C8 | 1.0° | 0.0° |
| C6 | C5 | C4 | H1 | 174.4° | 179.7° |
| C5 | C6 | C7 | H4 | 178.9° | 180.0° |
| C4 | C5 | C6 | C7 | 3.9° | 0.0° |
| C5 | C4 | C3 | H1 | 180.0° | 179.7° |
| C5 | C4 | C3 | C8 | 4.5° | 0.0° |
| C5 | C4 | C3 | N | 175.2° | 179.8° |
| C4 | C5 | C6 | H3 | 176.1° | 180.0° |
| C6 | C7 | C8 | H4 | 180.0° | 180.0° |
| C6 | C7 | C8 | C3 | 0.1° | 0.0° |
| C6 | C7 | C8 | C9 | 178.6° | 180.0° |
| C7 | C6 | C5 | H2 | 176.2° | 180.0° |
| C4 | C3 | C8 | C7 | 1.8° | 0.0° |
| C4 | C3 | C8 | N | 179.7° | 179.8° |
| C4 | C3 | C8 | C9 | 176.8° | 180.0° |
| C4 | C3 | N | C2 | 5.6° | 100.6° |
| C3 | C4 | C5 | H2 | 174.4° | 180.0° |
| C4 | C3 | N | H11 | 174.4° | 79.4° |
| C11 | C10 | C2 | H10 | 180.0° | 180.0° |
| C10 | C11 | C12 | H5 | 180.0° | 179.7° |
| C11 | C10 | C2 | N | 174.5° | 180.0° |
| C11 | C10 | C2 | C1 | 2.9° | 0.3° |
| C10 | C11 | C12 | C13 | 0.2° | 0.2° |
| C10 | C11 | C12 | H9 | 179.7° | 179.7° |
| C2 | C10 | C11 | C12 | 1.1° | 0.0° |
| C10 | C2 | N | C3 | 29.1° | 1.0° |
| C10 | C2 | N | C1 | 171.8° | 179.7° |
| C10 | C2 | C1 | C13 | 3.7° | 0.4° |
| C10 | C2 | C1 | C | 179.2° | 179.8° |
| C2 | C10 | C11 | H5 | 178.9° | 179.7° |
| C10 | C2 | N | H11 | 150.9° | 179.0° |
| C11 | C12 | C13 | H9 | 180.0° | 180.0° |
| C11 | C12 | C13 | C1 | 1.2° | 0.2° |
| C11 | C12 | C13 | N1 | 179.5° | 179.7° |
| C12 | C11 | C10 | H10 | 178.9° | 180.0° |
| C7 | C8 | C3 | C9 | 178.6° | 180.0° |
| C7 | C8 | C3 | N | 177.9° | 179.8° |
| C7 | C8 | C9 | O1 | 1.0° | 177.2° |
| C7 | C8 | C9 | O | 178.8° | 2.8° |
| C8 | C7 | C6 | H3 | 179.0° | 180.0° |
| C8 | C3 | N | C2 | 174.0° | 79.1° |
| C3 | C8 | C9 | O1 | 179.6° | 2.8° |
| C3 | C8 | C9 | O | 0.2° | 177.2° |
| C8 | C3 | C4 | H1 | 175.5° | 179.7° |
| C3 | C8 | C7 | H4 | 179.9° | 180.0° |
| C8 | C3 | N | H11 | 6.0° | 100.9° |
| N | C3 | C8 | C9 | 3.5° | 0.3° |
| C3 | N | C2 | H11 | 180.0° | 180.0° |
| C3 | N | C2 | C1 | 142.7° | 179.4° |
| N | C3 | C4 | H1 | 4.8° | 0.0° |
| C8 | C9 | O1 | O | 179.8° | 180.0° |
| C9 | C8 | C7 | H4 | 1.4° | 0.0° |
| C8 | C9 | O | H12 | 179.8° | 179.9° |
| N | C2 | C1 | C13 | 175.9° | 180.0° |
| N | C2 | C1 | C | 7.1° | 0.1° |
| N | C2 | C10 | H10 | 5.5° | 0.0° |
| C2 | C1 | C13 | C12 | 2.9° | 0.1° |
| C2 | C1 | C13 | C | 176.9° | 179.9° |
| C2 | C1 | C13 | N1 | 177.9° | 180.0° |
| C2 | C1 | C | H6 | 88.7° | 95.0° |
| C2 | C1 | C | H7 | 151.3° | 145.1° |
| C2 | C1 | C | H8 | 31.3° | 25.0° |
| C1 | C2 | C10 | H10 | 177.1° | 179.7° |
| C1 | C2 | N | H11 | 37.3° | 0.6° |
| C12 | C13 | C1 | N1 | 179.2° | 180.0° |
| C12 | C13 | C1 | C | 179.8° | 180.0° |
| C12 | C13 | N1 | O2 | 28.8° | 37.1° |
| C12 | C13 | N1 | O3 | 148.4° | 142.9° |
| C13 | C12 | C11 | H5 | 179.8° | 180.0° |
| O1 | C9 | O | H12 | 0.0° | 0.1° |
| C1 | C13 | N1 | O2 | 150.5° | 143.0° |
| C1 | C13 | N1 | O3 | 32.3° | 37.0° |
| C13 | C1 | C | H6 | 88.2° | 85.2° |
| C13 | C1 | C | H7 | 31.7° | 34.8° |
| C13 | C1 | C | H8 | 151.8° | 154.8° |
| C1 | C13 | C12 | H9 | 178.8° | 179.8° |
| C | C1 | C13 | N1 | 1.0° | 0.1° |
| C1 | C | H6 | H7 | 120.0° | 120.0° |
| C1 | C | H6 | H8 | 120.0° | 120.0° |
| C1 | C | H7 | H8 | 120.0° | 120.1° |
| C13 | N1 | O2 | O3 | 177.4° | 180.0° |
| N1 | C13 | C12 | H9 | 0.5° | 0.3° |
| H1 | C4 | C5 | H2 | 5.6° | 0.3° |
| H2 | C5 | C6 | H3 | 3.8° | 0.0° |
| H3 | C6 | C7 | H4 | 1.0° | 0.0° |
| H5 | C11 | C12 | H9 | 0.2° | 0.0° |
| H5 | C11 | C10 | H10 | 1.1° | 0.3° |
| H6 | C | H7 | H8 | 120.0° | 119.9° |
