BWK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C3 | doub | 1.21Å | 1.18Å | |
| C2 | C3 | sing | 1.51Å | 1.57Å | |
| C2 | C | sing | 1.51Å | 1.55Å | |
| C3 | N4 | sing | 1.35Å | 1.31Å | |
| N3 | C | doub | 1.31Å | 1.32Å | Aromatic |
| N3 | N2 | sing | 1.29Å | 1.34Å | Aromatic |
| N4 | N5 | sing | 1.37Å | 1.32Å | |
| C | N1 | sing | 1.35Å | 1.31Å | Aromatic |
| N2 | N | doub | 1.29Å | 1.31Å | Aromatic |
| N1 | N | sing | 1.29Å | 1.32Å | Aromatic |
| N1 | C1 | sing | 1.47Å | 1.38Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| C2 | H22 | sing | 1.09Å | 1.10Å | |
| N4 | H4 | sing | 0.97Å | 1.00Å | |
| N5 | H54 | sing | 1.01Å | 1.00Å | |
| N5 | H53 | sing | 1.01Å | 1.00Å | |
| N3 | H3 | sing | 0.97Å | 1.00Å | |
| N5 | H52 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C3 | C2 | 119.5° | 120.0° |
| O | C3 | N4 | 120.3° | 120.1° |
| C3 | C2 | C | 117.7° | 109.5° |
| C2 | C3 | N4 | 120.2° | 119.9° |
| C3 | C2 | H21 | 107.4° | 109.5° |
| C3 | C2 | H22 | 107.4° | 109.5° |
| C2 | C | N3 | 126.8° | 126.6° |
| C2 | C | N1 | 126.2° | 126.7° |
| C | C2 | H21 | 107.4° | 109.4° |
| C | C2 | H22 | 107.4° | 109.5° |
| C3 | N4 | N5 | 115.1° | 120.0° |
| C3 | N4 | H4 | 122.4° | 120.1° |
| C | N3 | N2 | 109.4° | 107.9° |
| N3 | C | N1 | 106.9° | 106.7° |
| C | N3 | H3 | 125.3° | 126.1° |
| N3 | N2 | N | 105.4° | 109.4° |
| N2 | N3 | H3 | 125.3° | 126.0° |
| N5 | N4 | H4 | 122.4° | 120.0° |
| N4 | N5 | H54 | 109.5° | 109.4° |
| N4 | N5 | H53 | 109.5° | 109.4° |
| N4 | N5 | H52 | 109.5° | 109.5° |
| C | N1 | N | 108.2° | 107.2° |
| C | N1 | C1 | 127.1° | 126.4° |
| N2 | N | N1 | 109.9° | 108.8° |
| N | N1 | C1 | 124.7° | 126.5° |
| N1 | C1 | H12 | 109.5° | 109.5° |
| N1 | C1 | H13 | 109.5° | 109.5° |
| N1 | C1 | H11 | 109.5° | 109.4° |
| H12 | C1 | H13 | 109.4° | 109.5° |
| H12 | C1 | H11 | 109.5° | 109.5° |
| H13 | C1 | H11 | 109.5° | 109.4° |
| H21 | C2 | H22 | 109.4° | 109.5° |
| H54 | N5 | H53 | 109.4° | 109.5° |
| H54 | N5 | H52 | 109.5° | 109.5° |
| H53 | N5 | H52 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C3 | C2 | N4 | 179.8° | 180.0° |
| O | C3 | C2 | C | 157.7° | 0.0° |
| O | C3 | N4 | N5 | 0.8° | 0.1° |
| O | C3 | C2 | H21 | 36.6° | 119.9° |
| O | C3 | C2 | H22 | 81.1° | 120.0° |
| O | C3 | N4 | H4 | 179.2° | 180.0° |
| C3 | C2 | C | H21 | 121.2° | 120.0° |
| C3 | C2 | C | H22 | 121.2° | 120.0° |
| C3 | C2 | C | N3 | 114.3° | 85.0° |
| C2 | C3 | N4 | N5 | 179.4° | 180.0° |
| C3 | C2 | C | N1 | 69.7° | 95.4° |
| C3 | C2 | H21 | H22 | 116.3° | 120.1° |
| C2 | C3 | N4 | H4 | 0.6° | 0.0° |
| C | C2 | C3 | N4 | 22.1° | 179.9° |
| C2 | C | N3 | N1 | 176.7° | 179.7° |
| C2 | C | N3 | N2 | 178.9° | 180.0° |
| C2 | C | N1 | N | 178.3° | 180.0° |
| C2 | C | N1 | C1 | 2.4° | 0.2° |
| C | C2 | H21 | H22 | 116.3° | 120.0° |
| C2 | C | N3 | H3 | 1.1° | 0.3° |
| C3 | N4 | N5 | H4 | 180.0° | 180.0° |
| N4 | C3 | C2 | H21 | 143.3° | 60.0° |
| N4 | C3 | C2 | H22 | 99.1° | 60.0° |
| C3 | N4 | N5 | H54 | 180.0° | 60.0° |
| C3 | N4 | N5 | H53 | 60.0° | 60.0° |
| C3 | N4 | N5 | H52 | 60.0° | 180.0° |
| C | N3 | N2 | H3 | 180.0° | 179.6° |
| C | N3 | N2 | N | 5.4° | 0.3° |
| N3 | C | N1 | N | 1.6° | 0.3° |
| N3 | C | N1 | C1 | 179.0° | 179.8° |
| N3 | C | C2 | H21 | 124.5° | 155.1° |
| N3 | C | C2 | H22 | 6.9° | 35.1° |
| N2 | N3 | C | N1 | 4.4° | 0.4° |
| N3 | N2 | N | N1 | 4.4° | 0.1° |
| N4 | N5 | H54 | H53 | 120.0° | 120.0° |
| N4 | N5 | H54 | H52 | 120.0° | 120.0° |
| N4 | N5 | H53 | H52 | 120.0° | 120.0° |
| C | N1 | N | N2 | 1.8° | 0.2° |
| C | N1 | N | C1 | 179.4° | 179.8° |
| C | N1 | C1 | H12 | 179.2° | 90.3° |
| C | N1 | C1 | H13 | 59.2° | 29.8° |
| C | N1 | C1 | H11 | 60.8° | 149.7° |
| N1 | C | C2 | H21 | 51.5° | 24.6° |
| N1 | C | C2 | H22 | 169.1° | 144.6° |
| N1 | C | N3 | H3 | 175.6° | 180.0° |
| N2 | N | N1 | C1 | 177.5° | 180.0° |
| N | N2 | N3 | H3 | 174.6° | 179.9° |
| N | N1 | C1 | H12 | 0.0° | 89.9° |
| N | N1 | C1 | H13 | 120.0° | 150.0° |
| N | N1 | C1 | H11 | 120.0° | 30.1° |
| N1 | C1 | H12 | H13 | 120.0° | 120.0° |
| N1 | C1 | H12 | H11 | 120.0° | 120.0° |
| N1 | C1 | H13 | H11 | 120.0° | 119.9° |
| H12 | C1 | H13 | H11 | 120.0° | 120.0° |
| H4 | N4 | N5 | H54 | 0.0° | 120.0° |
| H4 | N4 | N5 | H53 | 120.0° | 120.0° |
| H4 | N4 | N5 | H52 | 120.0° | 0.0° |
| H54 | N5 | H53 | H52 | 120.0° | 120.1° |
