BOZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.39Å | 1.44Å | Aromatic |
| C1 | C6 | doub | 1.38Å | 1.43Å | Aromatic |
| C1 | C7 | sing | 1.51Å | 1.42Å | |
| C2 | C3 | doub | 1.36Å | 1.42Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | sing | 1.40Å | 1.42Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | doub | 1.41Å | 1.38Å | Aromatic |
| C4 | N3 | sing | 1.34Å | 1.34Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | N4 | sing | 1.38Å | 1.34Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | N1 | sing | 1.47Å | 1.33Å | |
| C7 | N2 | sing | 1.47Å | 1.33Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| N1 | HN11 | sing | 1.01Å | 1.00Å | |
| N1 | HN12 | sing | 1.01Å | 1.00Å | |
| N2 | HN21 | sing | 1.01Å | 1.00Å | |
| N2 | HN22 | sing | 1.01Å | 1.00Å | |
| N3 | C8 | doub | 1.31Å | 1.32Å | Aromatic |
| N4 | C8 | sing | 1.37Å | 1.35Å | Aromatic |
| N4 | HN4 | sing | 0.97Å | 1.00Å | |
| C8 | C9 | sing | 1.48Å | 1.43Å | |
| C1' | C2' | sing | 1.39Å | 1.42Å | Aromatic |
| C1' | C6' | doub | 1.38Å | 1.43Å | Aromatic |
| C1' | C7' | sing | 1.51Å | 1.43Å | |
| C2' | C3' | doub | 1.36Å | 1.42Å | Aromatic |
| C2' | H2' | sing | 1.08Å | 1.08Å | |
| C3' | C4' | sing | 1.40Å | 1.39Å | Aromatic |
| C3' | H3' | sing | 1.08Å | 1.08Å | |
| C4' | C5' | doub | 1.41Å | 1.36Å | Aromatic |
| C4' | N3' | sing | 1.34Å | 1.34Å | Aromatic |
| C5' | C6' | sing | 1.39Å | 1.40Å | Aromatic |
| C5' | N4' | sing | 1.38Å | 1.34Å | Aromatic |
| C6' | H6' | sing | 1.08Å | 1.08Å | |
| C7' | N1' | sing | 1.47Å | 1.34Å | |
| C7' | N2' | sing | 1.47Å | 1.34Å | |
| C7' | H7' | sing | 1.09Å | 1.10Å | |
| N1' | H1'1 | sing | 1.01Å | 1.00Å | |
| N1' | H1'2 | sing | 1.01Å | 1.00Å | |
| N2' | H2'1 | sing | 1.01Å | 1.00Å | |
| N2' | H2'2 | sing | 1.01Å | 1.00Å | |
| N3' | C8' | doub | 1.31Å | 1.32Å | Aromatic |
| N3' | ZN | sing | 1.79Å | 1.91Å | |
| N4' | C8' | sing | 1.37Å | 1.33Å | Aromatic |
| N4' | HN4' | sing | 0.97Å | 1.00Å | |
| C8' | C9 | sing | 1.48Å | 1.43Å | |
| C9 | O9 | doub | 1.22Å | 1.25Å | |
| ZN | N3 | sing | 5.53Å | 2.02Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 116.6° | 120.6° |
| C2 | C1 | C7 | 122.0° | 119.7° |
| C1 | C2 | C3 | 123.5° | 120.8° |
| C1 | C2 | H2 | 118.2° | 119.6° |
| C6 | C1 | C7 | 121.3° | 119.7° |
| C1 | C6 | C5 | 120.2° | 119.7° |
| C1 | C6 | H6 | 119.9° | 120.2° |
| C1 | C7 | N1 | 121.6° | 109.5° |
| C1 | C7 | N2 | 121.4° | 109.5° |
| C1 | C7 | H7 | 90.4° | 109.5° |
| C3 | C2 | H2 | 118.3° | 119.6° |
| C2 | C3 | C4 | 116.0° | 119.9° |
| C2 | C3 | H3 | 122.0° | 120.1° |
| C4 | C3 | H3 | 122.0° | 120.0° |
| C3 | C4 | C5 | 122.3° | 119.3° |
| C3 | C4 | N3 | 127.7° | 133.4° |
| C5 | C4 | N3 | 110.0° | 107.3° |
| C4 | C5 | C6 | 121.4° | 119.8° |
| C4 | C5 | N4 | 109.3° | 106.2° |
| C4 | N3 | C8 | 102.0° | 109.8° |
| C4 | N3 | ZN | 133.3° | 153.5° |
| C6 | C5 | N4 | 129.3° | 134.0° |
| C5 | C6 | H6 | 119.9° | 120.1° |
| C5 | N4 | C8 | 102.0° | 107.0° |
| C5 | N4 | HN4 | 129.0° | 126.5° |
| N1 | C7 | N2 | 117.1° | 109.5° |
| N1 | C7 | H7 | 90.5° | 109.4° |
| C7 | N1 | HN11 | 109.5° | 106.7° |
| C7 | N1 | HN12 | 109.4° | 106.7° |
| N2 | C7 | H7 | 90.4° | 109.5° |
| C7 | N2 | HN21 | 109.5° | 106.7° |
| C7 | N2 | HN22 | 109.5° | 106.7° |
| HN11 | N1 | HN12 | 109.4° | 106.7° |
| HN21 | N2 | HN22 | 109.5° | 106.7° |
| N3 | C8 | N4 | 116.7° | 109.7° |
| N3 | C8 | C9 | 122.3° | 125.1° |
| C8 | N3 | ZN | 124.7° | 43.9° |
| C8 | N4 | HN4 | 129.0° | 126.5° |
| N4 | C8 | C9 | 121.0° | 125.2° |
| C8 | C9 | C8' | 126.1° | 120.0° |
| C8 | C9 | O9 | 115.9° | 119.9° |
| C2' | C1' | C6' | 115.9° | 120.5° |
| C2' | C1' | C7' | 121.0° | 119.7° |
| C1' | C2' | C3' | 122.2° | 120.8° |
| C1' | C2' | H2' | 118.9° | 119.6° |
| C6' | C1' | C7' | 123.0° | 119.7° |
| C1' | C6' | C5' | 121.1° | 119.7° |
| C1' | C6' | H6' | 119.4° | 120.1° |
| C1' | C7' | N1' | 122.8° | 109.5° |
| C1' | C7' | N2' | 122.9° | 109.5° |
| C1' | C7' | H7' | 90.1° | 109.5° |
| C3' | C2' | H2' | 118.9° | 119.6° |
| C2' | C3' | C4' | 118.2° | 119.8° |
| C2' | C3' | H3' | 120.9° | 120.1° |
| C4' | C3' | H3' | 120.9° | 120.1° |
| C3' | C4' | C5' | 122.0° | 119.4° |
| C3' | C4' | N3' | 127.5° | 133.4° |
| C5' | C4' | N3' | 110.5° | 107.2° |
| C4' | C5' | C6' | 120.5° | 119.8° |
| C4' | C5' | N4' | 107.8° | 106.2° |
| C4' | N3' | C8' | 102.9° | 109.8° |
| C4' | N3' | ZN | 130.1° | 125.1° |
| C6' | C5' | N4' | 131.7° | 134.1° |
| C5' | C6' | H6' | 119.4° | 120.1° |
| C5' | N4' | C8' | 104.4° | 107.1° |
| C5' | N4' | HN4' | 127.8° | 126.4° |
| N1' | C7' | N2' | 114.3° | 109.5° |
| N1' | C7' | H7' | 90.0° | 109.5° |
| C7' | N1' | H1'1 | 109.5° | 106.7° |
| C7' | N1' | H1'2 | 109.5° | 106.7° |
| N2' | C7' | H7' | 90.0° | 109.4° |
| C7' | N2' | H2'1 | 109.5° | 106.7° |
| C7' | N2' | H2'2 | 109.5° | 106.7° |
| H1'1 | N1' | H1'2 | 109.5° | 106.7° |
| H2'1 | N2' | H2'2 | 109.5° | 106.8° |
| C8' | N3' | ZN | 126.2° | 125.1° |
| N3' | C8' | N4' | 114.5° | 109.7° |
| N3' | C8' | C9 | 123.5° | 125.1° |
| N3' | ZN | N3 | 93.3° | 39.0° |
| C8' | N4' | HN4' | 127.8° | 126.5° |
| N4' | C8' | C9 | 122.0° | 125.1° |
| C8' | C9 | O9 | 117.6° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | C7 | 175.6° | 179.6° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.6° | 0.1° |
| C1 | C2 | C3 | H3 | 179.4° | 180.0° |
| C2 | C1 | C6 | C5 | 0.2° | 0.6° |
| C2 | C1 | C6 | H6 | 179.8° | 179.7° |
| C2 | C1 | C7 | N1 | 161.9° | 150.0° |
| C2 | C1 | C7 | N2 | 19.6° | 30.1° |
| C2 | C1 | C7 | H7 | 71.1° | 90.0° |
| C6 | C1 | C2 | C3 | 0.3° | 0.3° |
| C6 | C1 | C2 | H2 | 179.7° | 179.7° |
| C1 | C6 | C5 | C4 | 0.4° | 0.6° |
| C1 | C6 | C5 | H6 | 180.0° | 179.7° |
| C1 | C6 | C5 | N4 | 179.4° | 179.8° |
| C6 | C1 | C7 | N1 | 22.7° | 30.3° |
| C6 | C1 | C7 | N2 | 155.7° | 150.3° |
| C6 | C1 | C7 | H7 | 113.5° | 89.7° |
| C7 | C1 | C2 | C3 | 175.9° | 180.0° |
| C7 | C1 | C2 | H2 | 4.1° | 0.1° |
| C7 | C1 | C6 | C5 | 175.5° | 179.7° |
| C7 | C1 | C6 | H6 | 4.6° | 0.0° |
| C1 | C7 | N1 | N2 | 178.6° | 120.0° |
| C1 | C7 | N1 | H7 | 90.7° | 120.0° |
| C1 | C7 | N2 | H7 | 90.7° | 120.1° |
| C1 | C7 | N1 | HN11 | 180.0° | 60.0° |
| C1 | C7 | N1 | HN12 | 60.0° | 53.8° |
| C1 | C7 | N2 | HN21 | 180.0° | 66.2° |
| C1 | C7 | N2 | HN22 | 60.0° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.3° | 0.1° |
| C2 | C3 | C4 | N3 | 180.0° | 180.0° |
| H2 | C2 | C3 | C4 | 179.4° | 180.0° |
| H2 | C2 | C3 | H3 | 0.6° | 0.0° |
| C3 | C4 | C5 | N3 | 179.8° | 179.9° |
| C3 | C4 | C5 | C6 | 0.1° | 0.3° |
| C3 | C4 | C5 | N4 | 179.3° | 180.0° |
| C3 | C4 | N3 | C8 | 179.6° | 180.0° |
| C3 | C4 | N3 | ZN | 0.6° | 174.1° |
| H3 | C3 | C4 | C5 | 179.7° | 180.0° |
| H3 | C3 | C4 | N3 | 0.0° | 0.1° |
| C4 | C5 | C6 | N4 | 179.0° | 179.6° |
| C4 | C5 | C6 | H6 | 179.6° | 179.7° |
| C5 | C4 | N3 | C8 | 0.1° | 0.1° |
| C4 | C5 | N4 | C8 | 0.5° | 0.0° |
| C4 | C5 | N4 | HN4 | 179.5° | 180.0° |
| C5 | C4 | N3 | ZN | 179.1° | 5.8° |
| N3 | C4 | C5 | C6 | 179.6° | 179.7° |
| N3 | C4 | C5 | N4 | 0.4° | 0.1° |
| C4 | N3 | C8 | ZN | 179.1° | 176.2° |
| C4 | N3 | C8 | N4 | 0.2° | 0.1° |
| C4 | N3 | C8 | C9 | 179.3° | 180.0° |
| C4 | N3 | ZN | N3' | 165.4° | 173.1° |
| C6 | C5 | N4 | C8 | 179.6° | 179.6° |
| C6 | C5 | N4 | HN4 | 0.4° | 0.3° |
| N4 | C5 | C6 | H6 | 0.6° | 0.1° |
| C5 | N4 | C8 | N3 | 0.5° | 0.0° |
| C5 | N4 | C8 | HN4 | 180.0° | 180.0° |
| C5 | N4 | C8 | C9 | 179.6° | 179.9° |
| N1 | C7 | N2 | H7 | 90.7° | 120.0° |
| C7 | N1 | HN11 | HN12 | 120.0° | 113.8° |
| N1 | C7 | N2 | HN21 | 1.4° | 53.8° |
| N1 | C7 | N2 | HN22 | 118.6° | 60.0° |
| N2 | C7 | N1 | HN11 | 1.5° | 60.0° |
| N2 | C7 | N1 | HN12 | 121.4° | 173.8° |
| C7 | N2 | HN21 | HN22 | 120.0° | 113.8° |
| H7 | C7 | N1 | HN11 | 89.3° | 180.0° |
| H7 | C7 | N1 | HN12 | 30.7° | 66.2° |
| H7 | C7 | N2 | HN21 | 89.3° | 173.8° |
| H7 | C7 | N2 | HN22 | 150.7° | 60.0° |
| N3 | C8 | N4 | C9 | 179.1° | 179.9° |
| N3 | C8 | N4 | HN4 | 179.5° | 180.0° |
| C8 | N3 | ZN | N3' | 13.4° | 178.9° |
| N3 | C8 | C9 | C8' | 16.6° | 5.0° |
| N3 | C8 | C9 | O9 | 171.1° | 175.0° |
| N4 | C8 | C9 | C8' | 162.5° | 174.9° |
| N4 | C8 | C9 | O9 | 9.8° | 5.1° |
| N4 | C8 | N3 | ZN | 178.9° | 176.2° |
| HN4 | N4 | C8 | C9 | 0.4° | 0.1° |
| C8 | C9 | C8' | N3' | 12.5° | 174.8° |
| C8 | C9 | C8' | N4' | 168.2° | 5.5° |
| C8 | C9 | C8' | O9 | 172.1° | 180.0° |
| C9 | C8 | N3 | ZN | 0.2° | 3.8° |
| C2' | C1' | C6' | C7' | 176.2° | 180.0° |
| C1' | C2' | C3' | H2' | 180.0° | 179.9° |
| C1' | C2' | C3' | C4' | 0.5° | 0.1° |
| C1' | C2' | C3' | H3' | 179.5° | 180.0° |
| C2' | C1' | C6' | C5' | 0.6° | 0.0° |
| C2' | C1' | C6' | H6' | 179.4° | 180.0° |
| C2' | C1' | C7' | N1' | 150.2° | 30.0° |
| C2' | C1' | C7' | N2' | 29.6° | 150.0° |
| C2' | C1' | C7' | H7' | 119.7° | 90.1° |
| C6' | C1' | C2' | C3' | 0.0° | 0.0° |
| C6' | C1' | C2' | H2' | 179.9° | 179.9° |
| C1' | C6' | C5' | C4' | 0.8° | 0.1° |
| C1' | C6' | C5' | H6' | 180.0° | 180.0° |
| C1' | C6' | C5' | N4' | 179.7° | 180.0° |
| C6' | C1' | C7' | N1' | 25.8° | 150.0° |
| C6' | C1' | C7' | N2' | 154.4° | 30.0° |
| C6' | C1' | C7' | H7' | 64.3° | 90.0° |
| C7' | C1' | C2' | C3' | 176.3° | 179.9° |
| C7' | C1' | C2' | H2' | 3.7° | 0.0° |
| C7' | C1' | C6' | C5' | 175.6° | 180.0° |
| C7' | C1' | C6' | H6' | 4.4° | 0.0° |
| C1' | C7' | N1' | N2' | 179.8° | 120.0° |
| C1' | C7' | N1' | H7' | 90.1° | 120.1° |
| C1' | C7' | N2' | H7' | 90.1° | 120.0° |
| C1' | C7' | N1' | H1'1 | 180.0° | 60.0° |
| C1' | C7' | N1' | H1'2 | 60.0° | 173.8° |
| C1' | C7' | N2' | H2'1 | 180.0° | 66.2° |
| C1' | C7' | N2' | H2'2 | 60.0° | 180.0° |
| C2' | C3' | C4' | H3' | 180.0° | 179.9° |
| C2' | C3' | C4' | C5' | 0.3° | 0.0° |
| C2' | C3' | C4' | N3' | 179.9° | 179.6° |
| H2' | C2' | C3' | C4' | 179.5° | 180.0° |
| H2' | C2' | C3' | H3' | 0.5° | 0.1° |
| C3' | C4' | C5' | N3' | 179.6° | 179.7° |
| C3' | C4' | C5' | C6' | 0.4° | 0.0° |
| C3' | C4' | C5' | N4' | 179.9° | 180.0° |
| C3' | C4' | N3' | C8' | 179.4° | 179.9° |
| C3' | C4' | N3' | ZN | 9.7° | 0.1° |
| H3' | C3' | C4' | C5' | 179.7° | 180.0° |
| H3' | C3' | C4' | N3' | 0.1° | 0.3° |
| C4' | C5' | C6' | N4' | 179.5° | 179.9° |
| C4' | C5' | C6' | H6' | 179.2° | 179.9° |
| C5' | C4' | N3' | C8' | 0.2° | 0.4° |
| C5' | C4' | N3' | ZN | 169.9° | 179.7° |
| C4' | C5' | N4' | C8' | 0.6° | 0.0° |
| C4' | C5' | N4' | HN4' | 179.3° | 180.0° |
| N3' | C4' | C5' | C6' | 179.3° | 179.8° |
| N3' | C4' | C5' | N4' | 0.3° | 0.3° |
| C4' | N3' | C8' | ZN | 170.3° | 179.8° |
| C4' | N3' | C8' | N4' | 0.7° | 0.4° |
| C4' | N3' | C8' | C9 | 178.6° | 179.8° |
| C4' | N3' | ZN | N3 | 174.9° | 177.7° |
| C6' | C5' | N4' | C8' | 178.9° | 180.0° |
| C6' | C5' | N4' | HN4' | 1.2° | 0.0° |
| N4' | C5' | C6' | H6' | 0.3° | 0.0° |
| C5' | N4' | C8' | N3' | 0.8° | 0.2° |
| C5' | N4' | C8' | HN4' | 180.0° | 180.0° |
| C5' | N4' | C8' | C9 | 178.5° | 180.0° |
| N1' | C7' | N2' | H7' | 90.1° | 120.0° |
| C7' | N1' | H1'1 | H1'2 | 120.0° | 113.8° |
| N1' | C7' | N2' | H2'1 | 0.2° | 173.9° |
| N1' | C7' | N2' | H2'2 | 119.8° | 60.0° |
| N2' | C7' | N1' | H1'1 | 0.2° | 60.0° |
| N2' | C7' | N1' | H1'2 | 120.2° | 53.8° |
| C7' | N2' | H2'1 | H2'2 | 120.0° | 113.8° |
| H7' | C7' | N1' | H1'1 | 89.9° | 179.9° |
| H7' | C7' | N1' | H1'2 | 30.1° | 66.1° |
| H7' | C7' | N2' | H2'1 | 89.9° | 53.8° |
| H7' | C7' | N2' | H2'2 | 150.1° | 60.0° |
| N3' | C8' | N4' | C9 | 179.3° | 179.7° |
| N3' | C8' | N4' | HN4' | 179.1° | 179.7° |
| N3' | C8' | C9 | O9 | 175.3° | 5.2° |
| C8' | N3' | ZN | N3 | 17.6° | 2.1° |
| ZN | N3' | C8' | N4' | 170.9° | 179.7° |
| ZN | N3' | C8' | C9 | 8.4° | 0.0° |
| N4' | C8' | C9 | O9 | 3.9° | 174.5° |
| HN4' | N4' | C8' | C9 | 1.5° | 0.0° |
