BZU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | S1 | sing | 1.76Å | 1.70Å | |
| C3 | C4 | doub | 1.38Å | 1.36Å | Aromatic |
| C3 | S2 | sing | 1.71Å | 1.71Å | Aromatic |
| C9 | C10 | sing | 1.55Å | 1.54Å | |
| C9 | N8 | sing | 1.50Å | 1.45Å | |
| C9 | H91 | sing | 1.10Å | 1.10Å | |
| C9 | H92 | sing | 1.10Å | 1.10Å | |
| C10 | C5 | sing | 1.51Å | 1.54Å | |
| C10 | N16 | sing | 1.46Å | 1.47Å | |
| C10 | H10 | sing | 1.10Å | 1.10Å | |
| C11 | C12 | sing | 1.52Å | 1.52Å | |
| C11 | N8 | sing | 1.48Å | 1.44Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C12 | O13 | sing | 1.42Å | 1.42Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.10Å | 1.10Å | |
| C14 | C15 | sing | 1.51Å | 1.54Å | |
| C14 | O13 | sing | 1.42Å | 1.42Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C15 | H153 | sing | 1.09Å | 1.10Å | |
| O1A | S1 | doub | 1.45Å | 1.42Å | |
| O2A | S1 | doub | 1.45Å | 1.43Å | |
| N21 | S1 | sing | 1.71Å | 1.48Å | |
| N21 | HN11 | sing | 1.03Å | 1.00Å | |
| N21 | HN12 | sing | 1.03Å | 1.00Å | |
| C4 | C5 | sing | 1.43Å | 1.37Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | S2 | sing | 1.69Å | 1.71Å | Aromatic |
| C6 | S7 | sing | 1.76Å | 1.72Å | |
| S7 | O3B | doub | 1.45Å | 1.42Å | |
| S7 | O4B | doub | 1.45Å | 1.43Å | |
| S7 | N8 | sing | 1.73Å | 1.49Å | |
| N16 | C17 | sing | 1.45Å | 1.46Å | |
| N16 | HN6 | sing | 1.02Å | 1.00Å | |
| C17 | C18 | sing | 1.49Å | 1.54Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.10Å | 1.10Å | |
| C18 | H182 | sing | 1.10Å | 1.10Å | |
| C18 | H183 | sing | 1.10Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S1 | C3 | C4 | 127.7° | 133.2° |
| S1 | C3 | S2 | 120.2° | 114.8° |
| C3 | S1 | O1A | 104.8° | 107.9° |
| C3 | S1 | O2A | 105.6° | 108.1° |
| C3 | S1 | N21 | 112.0° | 100.6° |
| C4 | C3 | S2 | 112.1° | 112.0° |
| C3 | C4 | C5 | 114.5° | 112.6° |
| C3 | C4 | H4 | 122.8° | 122.6° |
| C3 | S2 | C6 | 89.8° | 91.1° |
| C10 | C9 | N8 | 104.6° | 110.6° |
| C10 | C9 | H91 | 112.2° | 109.3° |
| C10 | C9 | H92 | 111.1° | 111.8° |
| C9 | C10 | C5 | 114.0° | 113.6° |
| C9 | C10 | N16 | 107.0° | 108.2° |
| C9 | C10 | H10 | 108.5° | 108.9° |
| N8 | C9 | H91 | 112.2° | 108.8° |
| N8 | C9 | H92 | 111.1° | 108.8° |
| C9 | N8 | C11 | 111.5° | 112.9° |
| C9 | N8 | S7 | 110.3° | 114.5° |
| H91 | C9 | H92 | 105.8° | 107.3° |
| C5 | C10 | N16 | 110.5° | 109.7° |
| C5 | C10 | H10 | 104.9° | 107.6° |
| C10 | C5 | C4 | 131.7° | 128.2° |
| C10 | C5 | C6 | 117.6° | 122.0° |
| N16 | C10 | H10 | 112.1° | 108.7° |
| C10 | N16 | C17 | 120.4° | 110.7° |
| C10 | N16 | HN6 | 106.0° | 108.8° |
| C12 | C11 | N8 | 104.0° | 109.6° |
| C12 | C11 | H111 | 112.5° | 111.3° |
| C12 | C11 | H112 | 111.3° | 110.4° |
| C11 | C12 | O13 | 112.0° | 109.4° |
| C11 | C12 | H121 | 108.0° | 110.0° |
| C11 | C12 | H122 | 108.6° | 111.5° |
| N8 | C11 | H111 | 112.5° | 108.3° |
| N8 | C11 | H112 | 111.3° | 108.2° |
| C11 | N8 | S7 | 120.3° | 115.9° |
| H111 | C11 | H112 | 105.4° | 109.1° |
| O13 | C12 | H121 | 108.0° | 108.0° |
| O13 | C12 | H122 | 108.6° | 108.8° |
| C12 | O13 | C14 | 112.8° | 111.5° |
| H121 | C12 | H122 | 111.5° | 109.0° |
| C15 | C14 | O13 | 110.4° | 109.0° |
| C15 | C14 | H141 | 109.0° | 110.6° |
| C15 | C14 | H142 | 109.2° | 110.6° |
| C14 | C15 | H151 | 109.5° | 110.9° |
| C14 | C15 | H152 | 109.5° | 110.7° |
| C14 | C15 | H153 | 109.5° | 110.6° |
| O13 | C14 | H141 | 109.0° | 108.8° |
| O13 | C14 | H142 | 109.2° | 108.8° |
| H141 | C14 | H142 | 110.1° | 109.1° |
| H151 | C15 | H152 | 109.5° | 108.9° |
| H151 | C15 | H153 | 109.4° | 108.8° |
| H152 | C15 | H153 | 109.5° | 106.9° |
| O1A | S1 | O2A | 112.0° | 120.3° |
| O1A | S1 | N21 | 110.8° | 109.1° |
| O2A | S1 | N21 | 111.3° | 109.0° |
| S1 | N21 | HN11 | 109.5° | 117.9° |
| S1 | N21 | HN12 | 109.5° | 117.8° |
| HN11 | N21 | HN12 | 109.5° | 113.8° |
| C5 | C4 | H4 | 122.8° | 124.8° |
| C4 | C5 | C6 | 110.7° | 109.8° |
| C5 | C6 | S2 | 113.0° | 114.5° |
| C5 | C6 | S7 | 123.3° | 126.4° |
| S2 | C6 | S7 | 123.6° | 119.1° |
| C6 | S7 | O3B | 108.5° | 106.4° |
| C6 | S7 | O4B | 110.5° | 104.7° |
| C6 | S7 | N8 | 99.6° | 101.1° |
| O3B | S7 | O4B | 107.3° | 122.4° |
| O3B | S7 | N8 | 116.0° | 109.8° |
| O4B | S7 | N8 | 114.6° | 110.0° |
| C17 | N16 | HN6 | 106.0° | 109.5° |
| N16 | C17 | C18 | 112.9° | 111.1° |
| N16 | C17 | H171 | 107.6° | 107.8° |
| N16 | C17 | H172 | 108.3° | 107.7° |
| C18 | C17 | H171 | 107.5° | 110.6° |
| C18 | C17 | H172 | 108.3° | 110.8° |
| C17 | C18 | H181 | 109.5° | 110.9° |
| C17 | C18 | H182 | 109.5° | 110.9° |
| C17 | C18 | H183 | 109.5° | 109.8° |
| H171 | C17 | H172 | 112.2° | 108.8° |
| H181 | C18 | H182 | 109.5° | 109.3° |
| H181 | C18 | H183 | 109.4° | 107.9° |
| H182 | C18 | H183 | 109.5° | 108.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | C3 | C4 | S2 | 179.9° | 179.7° |
| C3 | S1 | O1A | O2A | 114.0° | 124.5° |
| C3 | S1 | O1A | N21 | 121.1° | 108.5° |
| C3 | S1 | O2A | N21 | 121.8° | 108.5° |
| C3 | S1 | N21 | HN11 | 90.8° | 108.6° |
| C3 | S1 | N21 | HN12 | 29.2° | 108.6° |
| S1 | C3 | C4 | C5 | 179.7° | 179.5° |
| S1 | C3 | C4 | H4 | 0.3° | 0.4° |
| S1 | C3 | S2 | C6 | 179.4° | 179.5° |
| C3 | C4 | C5 | C10 | 179.3° | 178.9° |
| C4 | C3 | S1 | O1A | 91.8° | 24.2° |
| C4 | C3 | S1 | O2A | 149.8° | 155.8° |
| C4 | C3 | S1 | N21 | 28.5° | 90.0° |
| C3 | C4 | C5 | H4 | 180.0° | 179.8° |
| C3 | C4 | C5 | C6 | 0.4° | 1.8° |
| C4 | C3 | S2 | C6 | 0.5° | 0.3° |
| S2 | C3 | S1 | O1A | 88.1° | 155.5° |
| S2 | C3 | S1 | O2A | 30.3° | 23.9° |
| S2 | C3 | S1 | N21 | 151.6° | 90.3° |
| S2 | C3 | C4 | C5 | 0.1° | 0.8° |
| S2 | C3 | C4 | H4 | 179.9° | 179.3° |
| C3 | S2 | C6 | C5 | 0.8° | 1.5° |
| C3 | S2 | C6 | S7 | 175.9° | 179.6° |
| C10 | C9 | N8 | H91 | 121.8° | 120.1° |
| C10 | C9 | N8 | H92 | 120.0° | 123.2° |
| C10 | C9 | H91 | H92 | 121.3° | 121.5° |
| C9 | C10 | C5 | N16 | 120.5° | 121.2° |
| C9 | C10 | C5 | H10 | 118.5° | 120.7° |
| C9 | C10 | N16 | H10 | 118.8° | 118.1° |
| C10 | C9 | N8 | C11 | 139.8° | 158.0° |
| C9 | C10 | C5 | C4 | 170.9° | 160.3° |
| C9 | C10 | C5 | C6 | 10.3° | 23.0° |
| C10 | C9 | N8 | S7 | 83.9° | 66.5° |
| C9 | C10 | N16 | C17 | 70.0° | 55.2° |
| C9 | C10 | N16 | HN6 | 170.0° | 175.6° |
| N8 | C9 | H91 | H92 | 121.3° | 117.6° |
| N8 | C9 | C10 | C5 | 49.4° | 55.0° |
| N8 | C9 | C10 | N16 | 171.9° | 177.1° |
| N8 | C9 | C10 | H10 | 67.0° | 64.9° |
| C9 | N8 | C11 | C12 | 93.8° | 103.7° |
| C9 | N8 | C11 | S7 | 131.4° | 134.8° |
| C9 | N8 | C11 | H111 | 28.2° | 134.8° |
| C9 | N8 | C11 | H112 | 146.3° | 16.7° |
| C9 | N8 | S7 | C6 | 64.9° | 40.8° |
| C9 | N8 | S7 | O3B | 51.2° | 153.0° |
| C9 | N8 | S7 | O4B | 177.1° | 69.5° |
| H91 | C9 | C10 | C5 | 72.4° | 174.8° |
| H91 | C9 | C10 | N16 | 50.1° | 63.1° |
| H91 | C9 | C10 | H10 | 171.2° | 54.9° |
| H91 | C9 | N8 | C11 | 98.4° | 37.9° |
| H91 | C9 | N8 | S7 | 37.9° | 173.3° |
| H92 | C9 | C10 | C5 | 169.4° | 66.4° |
| H92 | C9 | C10 | N16 | 68.1° | 55.6° |
| H92 | C9 | C10 | H10 | 53.0° | 173.6° |
| H92 | C9 | N8 | C11 | 19.8° | 78.8° |
| H92 | C9 | N8 | S7 | 156.1° | 56.7° |
| C5 | C10 | N16 | H10 | 116.6° | 117.4° |
| C10 | C5 | C4 | C6 | 178.9° | 177.0° |
| C10 | C5 | C4 | H4 | 0.7° | 1.3° |
| C10 | C5 | C6 | S2 | 179.9° | 179.4° |
| C10 | C5 | C6 | S7 | 3.2° | 1.8° |
| C5 | C10 | N16 | C17 | 165.4° | 179.6° |
| C5 | C10 | N16 | HN6 | 45.4° | 60.0° |
| N16 | C10 | C5 | C4 | 50.4° | 39.0° |
| N16 | C10 | C5 | C6 | 130.8° | 144.2° |
| C10 | N16 | C17 | HN6 | 120.0° | 120.0° |
| C10 | N16 | C17 | C18 | 178.4° | 178.8° |
| C10 | N16 | C17 | H171 | 63.1° | 59.9° |
| C10 | N16 | C17 | H172 | 58.4° | 57.3° |
| H10 | C10 | C5 | C4 | 70.6° | 79.1° |
| H10 | C10 | C5 | C6 | 108.2° | 97.7° |
| H10 | C10 | N16 | C17 | 48.8° | 63.0° |
| H10 | C10 | N16 | HN6 | 71.2° | 57.4° |
| C12 | C11 | N8 | H111 | 122.0° | 121.5° |
| C12 | C11 | N8 | H112 | 120.0° | 120.4° |
| C12 | C11 | H111 | H112 | 121.5° | 122.0° |
| C11 | C12 | O13 | H121 | 118.9° | 119.7° |
| C11 | C12 | O13 | H122 | 120.0° | 122.1° |
| C11 | C12 | H121 | H122 | 119.3° | 122.6° |
| C11 | C12 | O13 | C14 | 70.0° | 180.0° |
| C12 | C11 | N8 | S7 | 134.8° | 121.5° |
| N8 | C11 | H111 | H112 | 121.5° | 117.5° |
| N8 | C11 | C12 | O13 | 168.9° | 61.5° |
| N8 | C11 | C12 | H121 | 50.0° | 180.0° |
| N8 | C11 | C12 | H122 | 71.1° | 58.8° |
| C11 | N8 | S7 | C6 | 163.2° | 174.9° |
| C11 | N8 | S7 | O3B | 80.7° | 73.0° |
| C11 | N8 | S7 | O4B | 45.2° | 64.5° |
| H111 | C11 | C12 | O13 | 46.9° | 58.2° |
| H111 | C11 | C12 | H121 | 72.0° | 60.3° |
| H111 | C11 | C12 | H122 | 166.9° | 178.5° |
| H111 | C11 | N8 | S7 | 103.2° | 0.0° |
| H112 | C11 | C12 | O13 | 71.1° | 179.4° |
| H112 | C11 | C12 | H121 | 170.0° | 60.9° |
| H112 | C11 | C12 | H122 | 48.9° | 60.2° |
| H112 | C11 | N8 | S7 | 14.8° | 118.1° |
| O13 | C12 | H121 | H122 | 119.3° | 118.0° |
| C12 | O13 | C14 | C15 | 162.4° | 180.0° |
| C12 | O13 | C14 | H141 | 77.9° | 59.4° |
| C12 | O13 | C14 | H142 | 42.4° | 59.3° |
| H121 | C12 | O13 | C14 | 171.1° | 60.2° |
| H122 | C12 | O13 | C14 | 50.0° | 58.0° |
| C15 | C14 | O13 | H141 | 119.6° | 120.6° |
| C15 | C14 | O13 | H142 | 120.0° | 120.6° |
| C15 | C14 | H141 | H142 | 119.7° | 121.8° |
| C14 | C15 | H151 | H152 | 120.0° | 122.0° |
| C14 | C15 | H151 | H153 | 120.0° | 121.9° |
| C14 | C15 | H152 | H153 | 120.0° | 120.5° |
| O13 | C14 | H141 | H142 | 119.8° | 118.5° |
| O13 | C14 | C15 | H151 | 132.5° | 180.0° |
| O13 | C14 | C15 | H152 | 12.5° | 59.1° |
| O13 | C14 | C15 | H153 | 107.5° | 59.1° |
| H141 | C14 | C15 | H151 | 12.9° | 60.4° |
| H141 | C14 | C15 | H152 | 107.1° | 178.7° |
| H141 | C14 | C15 | H153 | 132.9° | 60.4° |
| H142 | C14 | C15 | H151 | 107.4° | 60.5° |
| H142 | C14 | C15 | H152 | 132.6° | 60.4° |
| H142 | C14 | C15 | H153 | 12.5° | 178.7° |
| H151 | C15 | H152 | H153 | 120.0° | 117.4° |
| O1A | S1 | O2A | N21 | 124.7° | 127.1° |
| O1A | S1 | N21 | HN11 | 25.9° | 4.7° |
| O1A | S1 | N21 | HN12 | 145.9° | 138.0° |
| O2A | S1 | N21 | HN11 | 151.2° | 137.9° |
| O2A | S1 | N21 | HN12 | 88.8° | 4.9° |
| S1 | N21 | HN11 | HN12 | 120.0° | 144.2° |
| C4 | C5 | C6 | S2 | 0.8° | 2.1° |
| C4 | C5 | C6 | S7 | 175.8° | 179.0° |
| H4 | C4 | C5 | C6 | 179.6° | 178.3° |
| C5 | C6 | S2 | S7 | 176.6° | 178.9° |
| C5 | C6 | S7 | O3B | 100.4° | 124.0° |
| C5 | C6 | S7 | O4B | 142.3° | 105.1° |
| C5 | C6 | S7 | N8 | 21.3° | 9.3° |
| S2 | C6 | S7 | O3B | 83.3° | 57.2° |
| S2 | C6 | S7 | O4B | 34.0° | 73.7° |
| S2 | C6 | S7 | N8 | 155.0° | 171.9° |
| C6 | S7 | O3B | O4B | 119.4° | 120.1° |
| C6 | S7 | O3B | N8 | 111.0° | 108.7° |
| C6 | S7 | O4B | N8 | 111.6° | 108.0° |
| O3B | S7 | O4B | N8 | 130.3° | 131.2° |
| N16 | C17 | C18 | H171 | 118.5° | 119.6° |
| N16 | C17 | C18 | H172 | 120.0° | 119.7° |
| N16 | C17 | H171 | H172 | 119.1° | 116.5° |
| N16 | C17 | C18 | H181 | 1.0° | 61.4° |
| N16 | C17 | C18 | H182 | 121.0° | 60.2° |
| N16 | C17 | C18 | H183 | 119.0° | 179.5° |
| HN6 | N16 | C17 | C18 | 61.6° | 58.8° |
| HN6 | N16 | C17 | H171 | 56.9° | 179.9° |
| HN6 | N16 | C17 | H172 | 178.4° | 62.7° |
| C18 | C17 | H171 | H172 | 119.0° | 121.9° |
| C17 | C18 | H181 | H182 | 120.0° | 122.5° |
| C17 | C18 | H181 | H183 | 120.0° | 120.3° |
| C17 | C18 | H182 | H183 | 120.1° | 120.3° |
| H171 | C17 | C18 | H181 | 117.5° | 179.0° |
| H171 | C17 | C18 | H182 | 2.5° | 59.4° |
| H171 | C17 | C18 | H183 | 122.5° | 59.9° |
| H172 | C17 | C18 | H181 | 121.0° | 58.3° |
| H172 | C17 | C18 | H182 | 119.0° | 179.9° |
| H172 | C17 | C18 | H183 | 1.0° | 60.8° |
| H181 | C18 | H182 | H183 | 119.9° | 117.1° |
