BAZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 0.00Å | 1.43Å | Aromatic |
| C1 | C6 | doub | 0.00Å | 1.41Å | Aromatic |
| C1 | C7 | sing | 0.00Å | 1.40Å | |
| C2 | C3 | doub | 0.00Å | 1.42Å | Aromatic |
| C2 | H2 | sing | 0.00Å | 1.08Å | |
| C3 | C4 | sing | 0.00Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 0.00Å | 1.08Å | |
| C4 | C5 | doub | 0.00Å | 1.35Å | Aromatic |
| C4 | N3 | sing | 0.00Å | 1.31Å | Aromatic |
| C5 | C6 | sing | 0.00Å | 1.38Å | Aromatic |
| C5 | N4 | sing | 0.00Å | 1.33Å | Aromatic |
| C6 | H6 | sing | 0.00Å | 1.08Å | |
| C7 | N1 | doub | 0.00Å | 1.34Å | |
| C7 | N2 | sing | 0.00Å | 1.33Å | |
| N1 | HN1 | sing | 0.00Å | 1.00Å | |
| N2 | HN21 | sing | 0.00Å | 1.00Å | |
| N2 | HN22 | sing | 0.00Å | 1.00Å | |
| N3 | C8 | doub | 0.00Å | 1.33Å | Aromatic |
| N4 | C8 | sing | 0.00Å | 1.32Å | Aromatic |
| N4 | HN4 | sing | 0.00Å | 1.00Å | |
| C8 | C9 | sing | 0.00Å | 1.47Å | |
| C1' | C2' | sing | 0.00Å | 1.43Å | Aromatic |
| C1' | C6' | doub | 0.00Å | 1.42Å | Aromatic |
| C1' | C7' | sing | 0.00Å | 1.41Å | |
| C2' | C3' | doub | 0.00Å | 1.42Å | Aromatic |
| C2' | H2' | sing | 0.00Å | 1.08Å | |
| C3' | C4' | sing | 0.00Å | 1.39Å | Aromatic |
| C3' | H3' | sing | 0.00Å | 1.08Å | |
| C4' | C5' | doub | 0.00Å | 1.35Å | Aromatic |
| C4' | N3' | sing | 0.00Å | 1.33Å | Aromatic |
| C5' | C6' | sing | 0.00Å | 1.40Å | Aromatic |
| C5' | N4' | sing | 0.00Å | 1.33Å | Aromatic |
| C6' | H6' | sing | 0.00Å | 1.08Å | |
| C7' | N1' | doub | 0.00Å | 1.34Å | |
| C7' | N2' | sing | 0.00Å | 1.33Å | |
| N1' | H1' | sing | 0.00Å | 1.00Å | |
| N2' | H2'1 | sing | 0.00Å | 1.00Å | |
| N2' | H2'2 | sing | 0.00Å | 1.00Å | |
| N3' | C8' | doub | 0.00Å | 1.34Å | Aromatic |
| N3' | ZN | sing | 0.00Å | 1.94Å | |
| N4' | C8' | sing | 0.00Å | 1.33Å | Aromatic |
| N4' | HN4' | sing | 0.00Å | 1.00Å | |
| C8' | C9 | sing | 0.00Å | 1.49Å | |
| ZN | N3 | sing | 0.00Å | 2.29Å | |
| C9 | H91 | sing | 0.00Å | 1.10Å | |
| C9 | H92 | sing | 0.00Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 116.9° | 90.0° |
| C2 | C1 | C7 | 121.7° | 90.0° |
| C1 | C2 | C3 | 122.6° | 90.0° |
| C1 | C2 | H2 | 118.7° | 90.0° |
| C6 | C1 | C7 | 121.2° | 90.0° |
| C1 | C6 | C5 | 120.0° | 90.0° |
| C1 | C6 | H6 | 120.0° | 90.0° |
| C1 | C7 | N1 | 119.2° | 90.0° |
| C1 | C7 | N2 | 120.6° | 90.0° |
| C3 | C2 | H2 | 118.7° | 90.0° |
| C2 | C3 | C4 | 115.3° | 90.0° |
| C2 | C3 | H3 | 122.3° | 90.0° |
| C4 | C3 | H3 | 122.3° | 90.0° |
| C3 | C4 | C5 | 124.1° | 90.0° |
| C3 | C4 | N3 | 128.1° | 90.0° |
| C5 | C4 | N3 | 107.7° | 90.0° |
| C4 | C5 | C6 | 121.0° | 90.0° |
| C4 | C5 | N4 | 109.4° | 90.0° |
| C4 | N3 | C8 | 106.7° | 90.0° |
| C4 | N3 | ZN | 128.2° | 90.0° |
| C6 | C5 | N4 | 129.6° | 90.0° |
| C5 | C6 | H6 | 120.0° | 90.0° |
| C5 | N4 | C8 | 105.3° | 90.0° |
| C5 | N4 | HN4 | 127.4° | 90.0° |
| N1 | C7 | N2 | 120.2° | 90.0° |
| C7 | N1 | HN1 | 112.0° | 90.0° |
| C7 | N2 | HN21 | 120.0° | 90.0° |
| C7 | N2 | HN22 | 120.0° | 90.0° |
| HN21 | N2 | HN22 | 120.0° | 90.0° |
| N3 | C8 | N4 | 110.9° | 90.0° |
| N3 | C8 | C9 | 119.3° | 90.0° |
| C8 | N3 | ZN | 125.1° | 90.0° |
| C8 | N4 | HN4 | 127.3° | 90.0° |
| N4 | C8 | C9 | 129.8° | 90.0° |
| C8 | C9 | C8' | 114.3° | 90.0° |
| C8 | C9 | H91 | 108.3° | 90.0° |
| C8 | C9 | H92 | 108.3° | 90.0° |
| C2' | C1' | C6' | 116.7° | 90.0° |
| C2' | C1' | C7' | 119.9° | 90.0° |
| C1' | C2' | C3' | 122.5° | 90.0° |
| C1' | C2' | H2' | 118.8° | 90.0° |
| C6' | C1' | C7' | 123.0° | 90.0° |
| C1' | C6' | C5' | 119.9° | 90.0° |
| C1' | C6' | H6' | 120.1° | 90.0° |
| C1' | C7' | N1' | 122.7° | 90.0° |
| C1' | C7' | N2' | 119.6° | 90.0° |
| C3' | C2' | H2' | 118.8° | 90.0° |
| C2' | C3' | C4' | 116.7° | 90.0° |
| C2' | C3' | H3' | 121.7° | 90.0° |
| C4' | C3' | H3' | 121.7° | 90.0° |
| C3' | C4' | C5' | 122.8° | 90.0° |
| C3' | C4' | N3' | 127.7° | 90.0° |
| C5' | C4' | N3' | 109.5° | 90.0° |
| C4' | C5' | C6' | 121.4° | 90.0° |
| C4' | C5' | N4' | 108.2° | 90.0° |
| C4' | N3' | C8' | 104.8° | 90.0° |
| C4' | N3' | ZN | 127.1° | 90.0° |
| C6' | C5' | N4' | 130.4° | 90.0° |
| C5' | C6' | H6' | 120.0° | 90.0° |
| C5' | N4' | C8' | 105.9° | 90.0° |
| C5' | N4' | HN4' | 127.0° | 90.0° |
| N1' | C7' | N2' | 117.6° | 90.0° |
| C7' | N1' | H1' | 112.0° | 90.0° |
| C7' | N2' | H2'1 | 120.0° | 90.0° |
| C7' | N2' | H2'2 | 120.0° | 90.0° |
| H2'1 | N2' | H2'2 | 120.0° | 90.0° |
| C8' | N3' | ZN | 127.7° | 90.0° |
| N3' | C8' | N4' | 111.5° | 90.0° |
| N3' | C8' | C9 | 125.6° | 90.0° |
| N3' | ZN | N3 | 81.6° | 90.0° |
| C8' | N4' | HN4' | 127.1° | 90.0° |
| N4' | C8' | C9 | 122.8° | 90.0° |
| C8' | C9 | H91 | 108.3° | 90.0° |
| C8' | C9 | H92 | 108.2° | 90.0° |
| H91 | C9 | H92 | 109.5° | 90.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | C7 | 174.3° | 90.0° |
| C1 | C2 | C3 | H2 | 180.0° | 90.0° |
| C1 | C2 | C3 | C4 | 0.1° | 90.0° |
| C1 | C2 | C3 | H3 | 179.9° | 90.0° |
| C2 | C1 | C6 | C5 | 0.6° | 90.0° |
| C2 | C1 | C6 | H6 | 179.4° | 90.0° |
| C2 | C1 | C7 | N1 | 170.5° | 90.0° |
| C2 | C1 | C7 | N2 | 10.3° | 90.0° |
| C6 | C1 | C2 | C3 | 0.4° | 90.0° |
| C6 | C1 | C2 | H2 | 179.6° | 90.0° |
| C1 | C6 | C5 | C4 | 0.4° | 90.0° |
| C1 | C6 | C5 | H6 | 180.0° | 90.0° |
| C1 | C6 | C5 | N4 | 179.7° | 90.0° |
| C6 | C1 | C7 | N1 | 15.5° | 90.0° |
| C6 | C1 | C7 | N2 | 163.7° | 90.0° |
| C7 | C1 | C2 | C3 | 173.9° | 90.0° |
| C7 | C1 | C2 | H2 | 6.1° | 90.0° |
| C7 | C1 | C6 | C5 | 173.7° | 90.0° |
| C7 | C1 | C6 | H6 | 6.3° | 90.0° |
| C1 | C7 | N1 | N2 | 179.2° | 90.0° |
| C1 | C7 | N1 | HN1 | 179.2° | 90.0° |
| C1 | C7 | N2 | HN21 | 179.2° | 90.0° |
| C1 | C7 | N2 | HN22 | 0.8° | 90.0° |
| C2 | C3 | C4 | H3 | 180.0° | 90.0° |
| C2 | C3 | C4 | C5 | 0.3° | 90.0° |
| C2 | C3 | C4 | N3 | 179.4° | 90.0° |
| H2 | C2 | C3 | C4 | 179.9° | 90.0° |
| H2 | C2 | C3 | H3 | 0.1° | 90.0° |
| C3 | C4 | C5 | N3 | 179.8° | 90.0° |
| C3 | C4 | C5 | C6 | 0.1° | 90.0° |
| C3 | C4 | C5 | N4 | 179.3° | 90.0° |
| C3 | C4 | N3 | C8 | 179.7° | 90.0° |
| C3 | C4 | N3 | ZN | 0.8° | 90.0° |
| H3 | C3 | C4 | C5 | 179.7° | 90.0° |
| H3 | C3 | C4 | N3 | 0.6° | 90.0° |
| C4 | C5 | C6 | N4 | 179.3° | 90.0° |
| C4 | C5 | C6 | H6 | 179.6° | 90.0° |
| C5 | C4 | N3 | C8 | 0.5° | 90.0° |
| C4 | C5 | N4 | C8 | 0.9° | 90.0° |
| C4 | C5 | N4 | HN4 | 179.1° | 90.0° |
| C5 | C4 | N3 | ZN | 179.5° | 90.0° |
| N3 | C4 | C5 | C6 | 179.7° | 90.0° |
| N3 | C4 | C5 | N4 | 0.9° | 90.0° |
| C4 | N3 | C8 | ZN | 179.0° | 90.0° |
| C4 | N3 | C8 | N4 | 0.1° | 90.0° |
| C4 | N3 | C8 | C9 | 179.0° | 90.0° |
| C4 | N3 | ZN | N3' | 146.6° | 90.0° |
| C6 | C5 | N4 | C8 | 179.7° | 90.0° |
| C6 | C5 | N4 | HN4 | 0.3° | 90.0° |
| N4 | C5 | C6 | H6 | 0.3° | 90.0° |
| C5 | N4 | C8 | N3 | 0.6° | 90.0° |
| C5 | N4 | C8 | HN4 | 180.0° | 90.0° |
| C5 | N4 | C8 | C9 | 178.3° | 90.0° |
| N1 | C7 | N2 | HN21 | 0.0° | 90.0° |
| N1 | C7 | N2 | HN22 | 180.0° | 90.0° |
| N2 | C7 | N1 | HN1 | 0.0° | 90.0° |
| C7 | N2 | HN21 | HN22 | 180.0° | 90.0° |
| N3 | C8 | N4 | C9 | 178.9° | 90.0° |
| N3 | C8 | N4 | HN4 | 179.4° | 90.0° |
| C8 | N3 | ZN | N3' | 32.2° | 90.0° |
| N3 | C8 | C9 | C8' | 42.7° | 90.0° |
| N3 | C8 | C9 | H91 | 78.0° | 90.0° |
| N3 | C8 | C9 | H92 | 163.4° | 90.0° |
| N4 | C8 | C9 | C8' | 138.4° | 90.0° |
| N4 | C8 | N3 | ZN | 179.0° | 90.0° |
| N4 | C8 | C9 | H91 | 100.9° | 90.0° |
| N4 | C8 | C9 | H92 | 17.7° | 90.0° |
| HN4 | N4 | C8 | C9 | 1.7° | 90.0° |
| C8 | C9 | C8' | N3' | 40.6° | 90.0° |
| C8 | C9 | C8' | N4' | 134.8° | 90.0° |
| C8 | C9 | C8' | H91 | 120.7° | 90.0° |
| C8 | C9 | C8' | H92 | 120.7° | 90.0° |
| C9 | C8 | N3 | ZN | 2.0° | 90.0° |
| C8 | C9 | H91 | H92 | 117.8° | 90.0° |
| C2' | C1' | C6' | C7' | 173.3° | 90.0° |
| C1' | C2' | C3' | H2' | 180.0° | 90.0° |
| C1' | C2' | C3' | C4' | 0.2° | 90.0° |
| C1' | C2' | C3' | H3' | 179.8° | 90.0° |
| C2' | C1' | C6' | C5' | 0.2° | 90.0° |
| C2' | C1' | C6' | H6' | 179.8° | 90.0° |
| C2' | C1' | C7' | N1' | 163.4° | 90.0° |
| C2' | C1' | C7' | N2' | 18.0° | 90.0° |
| C6' | C1' | C2' | C3' | 0.0° | 90.0° |
| C6' | C1' | C2' | H2' | 180.0° | 90.0° |
| C1' | C6' | C5' | C4' | 0.3° | 90.0° |
| C1' | C6' | C5' | H6' | 180.0° | 90.0° |
| C1' | C6' | C5' | N4' | 179.4° | 90.0° |
| C6' | C1' | C7' | N1' | 23.6° | 90.0° |
| C6' | C1' | C7' | N2' | 155.1° | 90.0° |
| C7' | C1' | C2' | C3' | 173.4° | 90.0° |
| C7' | C1' | C2' | H2' | 6.6° | 90.0° |
| C7' | C1' | C6' | C5' | 173.5° | 90.0° |
| C7' | C1' | C6' | H6' | 6.5° | 90.0° |
| C1' | C7' | N1' | N2' | 178.7° | 90.0° |
| C1' | C7' | N1' | H1' | 178.7° | 90.0° |
| C1' | C7' | N2' | H2'1 | 178.7° | 90.0° |
| C1' | C7' | N2' | H2'2 | 1.2° | 90.0° |
| C2' | C3' | C4' | H3' | 180.0° | 90.0° |
| C2' | C3' | C4' | C5' | 0.1° | 90.0° |
| C2' | C3' | C4' | N3' | 179.7° | 90.0° |
| H2' | C2' | C3' | C4' | 179.8° | 90.0° |
| H2' | C2' | C3' | H3' | 0.2° | 90.0° |
| C3' | C4' | C5' | N3' | 179.8° | 90.0° |
| C3' | C4' | C5' | C6' | 0.2° | 90.0° |
| C3' | C4' | C5' | N4' | 179.6° | 90.0° |
| C3' | C4' | N3' | C8' | 179.8° | 90.0° |
| C3' | C4' | N3' | ZN | 6.6° | 90.0° |
| H3' | C3' | C4' | C5' | 179.9° | 90.0° |
| H3' | C3' | C4' | N3' | 0.3° | 90.0° |
| C4' | C5' | C6' | N4' | 179.7° | 90.0° |
| C4' | C5' | C6' | H6' | 179.7° | 90.0° |
| C5' | C4' | N3' | C8' | 0.4° | 90.0° |
| C5' | C4' | N3' | ZN | 173.2° | 90.0° |
| C4' | C5' | N4' | C8' | 0.8° | 90.0° |
| C4' | C5' | N4' | HN4' | 179.2° | 90.0° |
| N3' | C4' | C5' | C6' | 180.0° | 90.0° |
| N3' | C4' | C5' | N4' | 0.2° | 90.0° |
| C4' | N3' | C8' | ZN | 173.6° | 90.0° |
| C4' | N3' | C8' | N4' | 1.0° | 90.0° |
| C4' | N3' | C8' | C9 | 174.9° | 90.0° |
| C4' | N3' | ZN | N3 | 150.0° | 90.0° |
| C6' | C5' | N4' | C8' | 179.5° | 90.0° |
| C6' | C5' | N4' | HN4' | 0.6° | 90.0° |
| N4' | C5' | C6' | H6' | 0.6° | 90.0° |
| C5' | N4' | C8' | N3' | 1.1° | 90.0° |
| C5' | N4' | C8' | HN4' | 180.0° | 90.0° |
| C5' | N4' | C8' | C9 | 174.9° | 90.0° |
| N1' | C7' | N2' | H2'1 | 0.0° | 90.0° |
| N1' | C7' | N2' | H2'2 | 180.0° | 90.0° |
| N2' | C7' | N1' | H1' | 0.0° | 90.0° |
| C7' | N2' | H2'1 | H2'2 | 180.0° | 90.0° |
| N3' | C8' | N4' | C9 | 176.0° | 90.0° |
| N3' | C8' | N4' | HN4' | 178.9° | 90.0° |
| C8' | N3' | ZN | N3 | 37.8° | 90.0° |
| N3' | C8' | C9 | H91 | 80.1° | 90.0° |
| N3' | C8' | C9 | H92 | 161.3° | 90.0° |
| ZN | N3' | C8' | N4' | 172.7° | 90.0° |
| ZN | N3' | C8' | C9 | 11.5° | 90.0° |
| N4' | C8' | C9 | H91 | 104.5° | 90.0° |
| N4' | C8' | C9 | H92 | 14.1° | 90.0° |
| HN4' | N4' | C8' | C9 | 5.1° | 90.0° |
| C8' | C9 | H91 | H92 | 117.8° | 90.0° |
