BN1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | sing | 1.34Å | 0.83Å | |
| O1 | H1 | sing | 0.97Å | 0.51Å | |
| C1 | O2 | doub | 1.21Å | 0.82Å | |
| C1 | C2 | sing | 1.51Å | 0.83Å | |
| C2 | N1 | sing | 1.47Å | 0.83Å | |
| C2 | C3 | sing | 1.53Å | 0.82Å | |
| C2 | H2 | sing | 1.09Å | 0.58Å | |
| N1 | H3 | sing | 1.01Å | 0.54Å | |
| N1 | H4 | sing | 1.01Å | 0.54Å | |
| C3 | C4 | sing | 1.51Å | 0.82Å | |
| C3 | H5 | sing | 1.09Å | 0.58Å | |
| C3 | H6 | sing | 1.09Å | 0.58Å | |
| C4 | C5 | doub | 1.37Å | 0.83Å | Aromatic |
| C4 | C6 | sing | 1.42Å | 0.82Å | Aromatic |
| C5 | O3 | sing | 1.35Å | 0.82Å | Aromatic |
| C5 | C7 | sing | 1.48Å | 0.82Å | Aromatic |
| O3 | N2 | sing | 1.21Å | 0.82Å | Aromatic |
| N2 | C6 | doub | 1.31Å | 0.83Å | Aromatic |
| C6 | O4 | sing | 1.36Å | 0.82Å | |
| O4 | H7 | sing | 0.97Å | 0.51Å | |
| C7 | N3 | doub | 1.32Å | 0.83Å | Aromatic |
| C7 | N6 | sing | 1.34Å | 0.82Å | Aromatic |
| N3 | N4 | sing | 1.29Å | 0.83Å | Aromatic |
| N4 | N5 | sing | 1.29Å | 0.82Å | Aromatic |
| N4 | C8 | sing | 1.46Å | 0.82Å | |
| N5 | N6 | doub | 1.29Å | 0.83Å | Aromatic |
| C8 | H8 | sing | 1.09Å | 0.58Å | |
| C8 | H9 | sing | 1.09Å | 0.58Å | |
| C8 | H10 | sing | 1.09Å | 0.58Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O1 | H1 | 120.0° | 120.0° |
| O1 | C1 | O2 | 120.0° | 120.0° |
| O1 | C1 | C2 | 120.0° | 120.0° |
| O2 | C1 | C2 | 120.0° | 120.0° |
| C1 | C2 | N1 | 90.0° | 109.4° |
| C1 | C2 | C3 | 180.0° | 109.5° |
| C1 | C2 | H2 | 89.9° | 109.5° |
| N1 | C2 | C3 | 90.0° | 109.5° |
| N1 | C2 | H2 | 179.9° | 109.5° |
| C2 | N1 | H3 | 119.9° | 106.7° |
| C2 | N1 | H4 | 119.9° | 106.7° |
| C3 | C2 | H2 | 90.1° | 109.5° |
| C2 | C3 | C4 | 179.9° | 109.4° |
| C2 | C3 | H5 | 90.0° | 109.5° |
| C2 | C3 | H6 | 89.9° | 109.5° |
| H3 | N1 | H4 | 120.2° | 106.7° |
| C4 | C3 | H5 | 90.1° | 109.5° |
| C4 | C3 | H6 | 90.0° | 109.5° |
| C3 | C4 | C5 | 125.9° | 128.1° |
| C3 | C4 | C6 | 126.1° | 128.1° |
| H5 | C3 | H6 | 179.9° | 109.5° |
| C5 | C4 | C6 | 108.0° | 103.8° |
| C4 | C5 | O3 | 108.0° | 106.3° |
| C4 | C5 | C7 | 125.9° | 126.8° |
| C4 | C6 | N2 | 108.0° | 106.4° |
| C4 | C6 | O4 | 126.0° | 126.8° |
| O3 | C5 | C7 | 126.1° | 126.9° |
| C5 | O3 | N2 | 108.1° | 111.6° |
| C5 | C7 | N3 | 126.1° | 126.7° |
| C5 | C7 | N6 | 125.9° | 126.7° |
| O3 | N2 | C6 | 108.0° | 111.9° |
| N2 | C6 | O4 | 126.0° | 126.8° |
| C6 | O4 | H7 | 120.0° | 106.8° |
| N3 | C7 | N6 | 108.0° | 106.6° |
| C7 | N3 | N4 | 108.0° | 107.8° |
| C7 | N6 | N5 | 108.0° | 107.2° |
| N3 | N4 | N5 | 108.0° | 109.3° |
| N3 | N4 | C8 | 126.0° | 125.3° |
| N5 | N4 | C8 | 126.0° | 125.3° |
| N4 | N5 | N6 | 108.0° | 109.0° |
| N4 | C8 | H8 | 90.0° | 109.5° |
| N4 | C8 | H9 | 90.0° | 109.4° |
| N4 | C8 | H10 | 180.0° | 109.5° |
| H8 | C8 | H9 | 180.0° | 109.5° |
| H8 | C8 | H10 | 90.0° | 109.4° |
| H9 | C8 | H10 | 90.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | O2 | C2 | 180.0° | 180.0° |
| O1 | C1 | C2 | N1 | 0.0° | 160.0° |
| O1 | C1 | C2 | C3 | 180.0° | 80.0° |
| O1 | C1 | C2 | H2 | 180.0° | 40.0° |
| H1 | O1 | C1 | O2 | 0.0° | 0.0° |
| H1 | O1 | C1 | C2 | 180.0° | 180.0° |
| O2 | C1 | C2 | N1 | 180.0° | 20.0° |
| O2 | C1 | C2 | C3 | 0.0° | 100.0° |
| O2 | C1 | C2 | H2 | 0.0° | 140.0° |
| C1 | C2 | N1 | C3 | 180.0° | 120.0° |
| C1 | C2 | N1 | H2 | 0.0° | 120.0° |
| C1 | C2 | C3 | H2 | 0.0° | 120.0° |
| C1 | C2 | N1 | H3 | 0.0° | 60.0° |
| C1 | C2 | N1 | H4 | 180.0° | 53.8° |
| C1 | C2 | C3 | C4 | 180.0° | 175.0° |
| C1 | C2 | C3 | H5 | 0.0° | 65.0° |
| C1 | C2 | C3 | H6 | 180.0° | 55.0° |
| N1 | C2 | C3 | H2 | 180.0° | 120.0° |
| C2 | N1 | H3 | H4 | 180.0° | 113.8° |
| N1 | C2 | C3 | C4 | 0.0° | 65.0° |
| N1 | C2 | C3 | H5 | 180.0° | 55.0° |
| N1 | C2 | C3 | H6 | 0.0° | 175.0° |
| C3 | C2 | N1 | H3 | 180.0° | 60.0° |
| C3 | C2 | N1 | H4 | 0.0° | 173.8° |
| C2 | C3 | C4 | H5 | 180.0° | 120.0° |
| C2 | C3 | C4 | H6 | 0.0° | 120.0° |
| C2 | C3 | H5 | H6 | 0.0° | 120.0° |
| C2 | C3 | C4 | C5 | 180.0° | 90.5° |
| C2 | C3 | C4 | C6 | 0.0° | 90.0° |
| H2 | C2 | N1 | H3 | 0.0° | 180.0° |
| H2 | C2 | N1 | H4 | 180.0° | 66.2° |
| H2 | C2 | C3 | C4 | 180.0° | 55.0° |
| H2 | C2 | C3 | H5 | 0.0° | 175.0° |
| H2 | C2 | C3 | H6 | 180.0° | 65.0° |
| C4 | C3 | H5 | H6 | 180.0° | 120.0° |
| C3 | C4 | C5 | C6 | 180.0° | 179.6° |
| C3 | C4 | C5 | O3 | 180.0° | 180.0° |
| C3 | C4 | C5 | C7 | 0.0° | 0.3° |
| C3 | C4 | C6 | N2 | 180.0° | 180.0° |
| C3 | C4 | C6 | O4 | 0.0° | 0.3° |
| H5 | C3 | C4 | C5 | 0.0° | 29.5° |
| H5 | C3 | C4 | C6 | 180.0° | 150.0° |
| H6 | C3 | C4 | C5 | 180.0° | 149.5° |
| H6 | C3 | C4 | C6 | 0.0° | 30.0° |
| C4 | C5 | O3 | C7 | 180.0° | 179.7° |
| C4 | C5 | O3 | N2 | 0.0° | 0.3° |
| C5 | C4 | C6 | N2 | 0.0° | 0.4° |
| C5 | C4 | C6 | O4 | 180.0° | 179.9° |
| C4 | C5 | C7 | N3 | 0.0° | 180.0° |
| C4 | C5 | C7 | N6 | 180.0° | 0.3° |
| C6 | C4 | C5 | O3 | 0.0° | 0.4° |
| C6 | C4 | C5 | C7 | 180.0° | 179.9° |
| C4 | C6 | N2 | O3 | 0.0° | 0.2° |
| C4 | C6 | N2 | O4 | 180.0° | 179.7° |
| C4 | C6 | O4 | H7 | 180.0° | 89.7° |
| C5 | O3 | N2 | C6 | 0.0° | 0.1° |
| O3 | C5 | C7 | N3 | 180.0° | 0.4° |
| O3 | C5 | C7 | N6 | 0.0° | 179.9° |
| C7 | C5 | O3 | N2 | 180.0° | 180.0° |
| C5 | C7 | N3 | N6 | 180.0° | 179.7° |
| C5 | C7 | N3 | N4 | 180.0° | 179.8° |
| C5 | C7 | N6 | N5 | 180.0° | 180.0° |
| O3 | N2 | C6 | O4 | 180.0° | 179.9° |
| N2 | C6 | O4 | H7 | 0.0° | 89.9° |
| C7 | N3 | N4 | N5 | 0.0° | 0.4° |
| C7 | N3 | N4 | C8 | 180.0° | 179.8° |
| N3 | C7 | N6 | N5 | 0.0° | 0.3° |
| N6 | C7 | N3 | N4 | 0.0° | 0.4° |
| C7 | N6 | N5 | N4 | 0.0° | 0.0° |
| N3 | N4 | N5 | C8 | 180.0° | 179.7° |
| N3 | N4 | N5 | N6 | 0.0° | 0.2° |
| N3 | N4 | C8 | H8 | 180.0° | 29.7° |
| N3 | N4 | C8 | H9 | 0.0° | 149.7° |
| N3 | N4 | C8 | H10 | 90.0° | 90.3° |
| N5 | N4 | C8 | H8 | 0.0° | 150.0° |
| N5 | N4 | C8 | H9 | 180.0° | 30.0° |
| N5 | N4 | C8 | H10 | 90.0° | 90.0° |
| C8 | N4 | N5 | N6 | 180.0° | 180.0° |
| N4 | C8 | H8 | H9 | 90.0° | 120.0° |
| N4 | C8 | H8 | H10 | 180.0° | 120.1° |
| N4 | C8 | H9 | H10 | 180.0° | 120.0° |
| H8 | C8 | H9 | H10 | 90.0° | 119.9° |
