B4Z
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C8 | doub | 1.31Å | 1.32Å | Aromatic |
| N | C7 | sing | 1.33Å | 1.34Å | Aromatic |
| C8 | C4 | sing | 1.40Å | 1.41Å | Aromatic |
| C7 | C6 | doub | 1.36Å | 1.36Å | Aromatic |
| C4 | C3 | doub | 1.40Å | 1.42Å | Aromatic |
| C4 | C5 | sing | 1.42Å | 1.42Å | Aromatic |
| C3 | C2 | sing | 1.36Å | 1.37Å | Aromatic |
| C6 | C5 | sing | 1.41Å | 1.41Å | Aromatic |
| C5 | C | doub | 1.40Å | 1.43Å | Aromatic |
| C2 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.53Å | 1.51Å | |
| C10 | N2 | sing | 1.47Å | 1.47Å | |
| C | C1 | sing | 1.36Å | 1.37Å | Aromatic |
| C | S | sing | 1.76Å | 1.77Å | |
| C9 | N1 | sing | 1.46Å | 1.47Å | |
| O3 | S | doub | 1.42Å | 1.43Å | |
| S | N1 | sing | 1.66Å | 1.61Å | |
| S | O | doub | 1.42Å | 1.43Å | |
| N2 | C11 | sing | 1.47Å | 1.46Å | |
| C11 | C12 | sing | 1.51Å | 1.51Å | |
| C17 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.41Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.37Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C1 | H | sing | 1.08Å | 1.08Å | |
| N1 | H6 | sing | 0.97Å | 1.00Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| N2 | H11 | sing | 1.01Å | 1.00Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H19 | sing | 1.08Å | 1.08Å | |
| C16 | H18 | sing | 1.08Å | 1.08Å | |
| C15 | H17 | sing | 1.08Å | 1.08Å | |
| C14 | H16 | sing | 1.08Å | 1.08Å | |
| C13 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | N | C7 | 117.4° | 122.8° |
| N | C8 | C4 | 124.2° | 119.9° |
| N | C8 | H5 | 117.9° | 120.0° |
| N | C7 | C6 | 124.2° | 121.8° |
| N | C7 | H4 | 117.9° | 119.1° |
| C8 | C4 | C3 | 123.5° | 122.1° |
| C8 | C4 | C5 | 117.2° | 118.5° |
| C4 | C8 | H5 | 117.9° | 120.1° |
| C7 | C6 | C5 | 119.3° | 118.7° |
| C7 | C6 | H3 | 120.3° | 120.6° |
| C6 | C7 | H4 | 117.9° | 119.1° |
| C3 | C4 | C5 | 119.3° | 119.3° |
| C4 | C3 | C2 | 120.8° | 119.5° |
| C4 | C3 | H2 | 119.6° | 120.2° |
| C4 | C5 | C6 | 117.5° | 118.2° |
| C4 | C5 | C | 117.7° | 119.5° |
| C3 | C2 | C1 | 120.6° | 121.1° |
| C2 | C3 | H2 | 119.6° | 120.3° |
| C3 | C2 | H1 | 119.7° | 119.4° |
| C6 | C5 | C | 124.8° | 122.3° |
| C5 | C6 | H3 | 120.3° | 120.7° |
| C5 | C | C1 | 121.2° | 119.5° |
| C5 | C | S | 121.7° | 120.2° |
| C2 | C1 | C | 120.4° | 121.0° |
| C1 | C2 | H1 | 119.7° | 119.4° |
| C2 | C1 | H | 119.8° | 119.5° |
| C9 | C10 | N2 | 112.5° | 109.5° |
| C10 | C9 | N1 | 114.7° | 109.5° |
| C10 | C9 | H8 | 108.1° | 109.4° |
| C10 | C9 | H7 | 108.2° | 109.5° |
| C9 | C10 | H9 | 108.7° | 109.5° |
| C9 | C10 | H10 | 108.7° | 109.5° |
| C10 | N2 | C11 | 113.0° | 111.0° |
| N2 | C10 | H9 | 108.7° | 109.4° |
| N2 | C10 | H10 | 108.7° | 109.5° |
| C10 | N2 | H11 | 108.6° | 110.9° |
| C1 | C | S | 117.1° | 120.2° |
| C | C1 | H | 119.8° | 119.5° |
| C | S | O3 | 108.6° | 106.4° |
| C | S | N1 | 104.8° | 107.2° |
| C | S | O | 108.0° | 106.4° |
| C9 | N1 | S | 121.0° | 120.0° |
| C9 | N1 | H6 | 106.5° | 120.0° |
| N1 | C9 | H8 | 108.2° | 109.5° |
| N1 | C9 | H7 | 108.1° | 109.5° |
| O3 | S | N1 | 107.8° | 106.4° |
| O3 | S | O | 119.4° | 123.2° |
| N1 | S | O | 107.3° | 106.4° |
| S | N1 | H6 | 106.5° | 120.0° |
| N2 | C11 | C12 | 114.1° | 109.5° |
| C11 | N2 | H11 | 108.6° | 111.0° |
| N2 | C11 | H12 | 108.3° | 109.4° |
| N2 | C11 | H13 | 108.3° | 109.6° |
| C11 | C12 | C17 | 119.6° | 120.0° |
| C11 | C12 | C13 | 120.5° | 120.0° |
| C12 | C11 | H12 | 108.3° | 109.5° |
| C12 | C11 | H13 | 108.3° | 109.5° |
| C12 | C17 | C16 | 121.0° | 120.0° |
| C17 | C12 | C13 | 119.8° | 120.0° |
| C12 | C17 | H19 | 119.5° | 120.0° |
| C17 | C16 | C15 | 119.9° | 120.0° |
| C16 | C17 | H19 | 119.5° | 120.0° |
| C17 | C16 | H18 | 120.1° | 120.0° |
| C12 | C13 | C14 | 117.6° | 120.0° |
| C12 | C13 | H15 | 121.2° | 120.0° |
| C16 | C15 | C14 | 120.0° | 120.0° |
| C15 | C16 | H18 | 120.0° | 120.0° |
| C16 | C15 | H17 | 120.0° | 120.0° |
| C13 | C14 | C15 | 121.6° | 120.0° |
| C13 | C14 | H16 | 119.2° | 120.0° |
| C14 | C13 | H15 | 121.2° | 120.0° |
| C14 | C15 | H17 | 120.0° | 120.0° |
| C15 | C14 | H16 | 119.2° | 120.0° |
| H8 | C9 | H7 | 109.5° | 109.5° |
| H9 | C10 | H10 | 109.5° | 109.4° |
| H12 | C11 | H13 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C8 | C4 | H5 | 180.0° | 180.0° |
| C8 | N | C7 | C6 | 0.8° | 0.0° |
| N | C8 | C4 | C3 | 179.8° | 180.0° |
| N | C8 | C4 | C5 | 1.8° | 0.0° |
| C8 | N | C7 | H4 | 179.2° | 180.0° |
| C7 | N | C8 | C4 | 0.0° | 0.0° |
| N | C7 | C6 | H4 | 180.0° | 180.0° |
| N | C7 | C6 | C5 | 0.2° | 0.0° |
| N | C7 | C6 | H3 | 179.8° | 180.0° |
| C7 | N | C8 | H5 | 179.9° | 180.0° |
| C8 | C4 | C3 | C5 | 178.0° | 180.0° |
| C8 | C4 | C3 | C2 | 176.6° | 180.0° |
| C8 | C4 | C5 | C6 | 2.7° | 0.0° |
| C8 | C4 | C5 | C | 175.7° | 180.0° |
| C8 | C4 | C3 | H2 | 3.4° | 0.0° |
| C7 | C6 | C5 | C4 | 2.0° | 0.0° |
| C7 | C6 | C5 | H3 | 180.0° | 180.0° |
| C7 | C6 | C5 | C | 176.2° | 180.0° |
| C4 | C3 | C2 | H2 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 179.2° | 180.0° |
| C3 | C4 | C5 | C | 2.4° | 0.0° |
| C4 | C3 | C2 | C1 | 0.4° | 0.0° |
| C3 | C4 | C8 | H5 | 0.2° | 0.0° |
| C4 | C3 | C2 | H1 | 179.6° | 180.0° |
| C5 | C4 | C3 | C2 | 1.4° | 0.0° |
| C4 | C5 | C6 | C | 178.2° | 180.0° |
| C4 | C5 | C | C1 | 1.8° | 0.0° |
| C4 | C5 | C | S | 175.9° | 179.7° |
| C4 | C5 | C6 | H3 | 178.0° | 180.0° |
| C5 | C4 | C8 | H5 | 178.2° | 180.0° |
| C5 | C4 | C3 | H2 | 178.6° | 179.9° |
| C3 | C2 | C1 | H1 | 180.0° | 179.9° |
| C3 | C2 | C1 | C | 1.0° | 0.0° |
| C3 | C2 | C1 | H | 179.0° | 179.7° |
| C6 | C5 | C | C1 | 179.9° | 179.9° |
| C6 | C5 | C | S | 2.4° | 0.3° |
| C5 | C6 | C7 | H4 | 179.8° | 180.0° |
| C5 | C | C1 | C2 | 0.1° | 0.1° |
| C5 | C | C1 | S | 177.8° | 179.7° |
| C5 | C | S | O3 | 38.3° | 177.9° |
| C5 | C | S | N1 | 153.2° | 64.3° |
| C5 | C | S | O | 92.6° | 49.2° |
| C | C5 | C6 | H3 | 3.8° | 0.0° |
| C5 | C | C1 | H | 179.9° | 179.7° |
| C2 | C1 | C | H | 180.0° | 179.8° |
| C2 | C1 | C | S | 177.7° | 179.7° |
| C1 | C2 | C3 | H2 | 179.6° | 180.0° |
| C9 | C10 | N2 | H9 | 120.4° | 120.0° |
| C9 | C10 | N2 | H10 | 120.5° | 120.0° |
| C10 | C9 | N1 | H8 | 120.8° | 120.0° |
| C10 | C9 | N1 | H7 | 120.8° | 120.0° |
| C10 | C9 | N1 | S | 94.5° | 163.3° |
| C9 | C10 | N2 | C11 | 68.5° | 180.0° |
| C10 | C9 | N1 | H6 | 27.1° | 16.8° |
| C10 | C9 | H8 | H7 | 117.7° | 120.0° |
| C9 | C10 | H9 | H10 | 118.6° | 120.0° |
| C9 | C10 | N2 | H11 | 52.0° | 56.0° |
| N2 | C10 | C9 | N1 | 53.8° | 180.0° |
| C10 | N2 | C11 | H11 | 120.5° | 123.9° |
| C10 | N2 | C11 | C12 | 168.1° | 180.0° |
| N2 | C10 | C9 | H8 | 66.9° | 60.0° |
| N2 | C10 | C9 | H7 | 174.6° | 60.0° |
| N2 | C10 | H9 | H10 | 118.6° | 120.0° |
| C10 | N2 | C11 | H12 | 47.4° | 60.0° |
| C10 | N2 | C11 | H13 | 71.3° | 59.9° |
| C1 | C | S | O3 | 139.5° | 2.5° |
| C1 | C | S | N1 | 24.6° | 116.0° |
| C1 | C | S | O | 89.6° | 130.5° |
| C | C1 | C2 | H1 | 179.0° | 179.9° |
| C | S | N1 | C9 | 62.2° | 63.6° |
| C | S | O3 | N1 | 113.0° | 114.1° |
| C | S | O3 | O | 124.3° | 123.0° |
| C | S | N1 | O | 114.7° | 113.5° |
| S | C | C1 | H | 2.3° | 0.1° |
| C | S | N1 | H6 | 176.2° | 116.3° |
| C9 | N1 | S | O3 | 53.4° | 50.0° |
| C9 | N1 | S | H6 | 121.6° | 179.9° |
| C9 | N1 | S | O | 176.8° | 177.1° |
| N1 | C9 | H8 | H7 | 117.6° | 120.0° |
| N1 | C9 | C10 | H9 | 66.6° | 60.0° |
| N1 | C9 | C10 | H10 | 174.3° | 60.0° |
| O3 | S | N1 | O | 129.8° | 132.9° |
| O3 | S | N1 | H6 | 68.2° | 130.1° |
| S | N1 | C9 | H8 | 144.7° | 76.8° |
| S | N1 | C9 | H7 | 26.2° | 43.3° |
| O | S | N1 | H6 | 61.5° | 2.8° |
| N2 | C11 | C12 | H12 | 120.7° | 120.0° |
| N2 | C11 | C12 | H13 | 120.7° | 120.1° |
| N2 | C11 | C12 | C17 | 99.9° | 89.8° |
| N2 | C11 | C12 | C13 | 78.9° | 90.0° |
| C11 | N2 | C10 | H9 | 171.1° | 60.0° |
| C11 | N2 | C10 | H10 | 52.0° | 59.9° |
| N2 | C11 | H12 | H13 | 117.9° | 120.1° |
| C11 | C12 | C17 | C13 | 178.8° | 179.7° |
| C11 | C12 | C17 | C16 | 177.9° | 179.9° |
| C11 | C12 | C13 | C14 | 177.7° | 179.8° |
| C12 | C11 | N2 | H11 | 71.4° | 56.1° |
| C12 | C11 | H12 | H13 | 117.9° | 120.0° |
| C11 | C12 | C17 | H19 | 2.1° | 0.0° |
| C11 | C12 | C13 | H15 | 2.3° | 0.0° |
| C12 | C17 | C16 | H19 | 180.0° | 180.0° |
| C12 | C17 | C16 | C15 | 0.3° | 0.0° |
| C17 | C12 | C13 | C14 | 1.0° | 0.4° |
| C17 | C12 | C11 | H12 | 20.8° | 150.3° |
| C17 | C12 | C11 | H13 | 139.5° | 30.3° |
| C12 | C17 | C16 | H18 | 179.7° | 180.0° |
| C17 | C12 | C13 | H15 | 179.0° | 179.7° |
| C16 | C17 | C12 | C13 | 0.9° | 0.2° |
| C17 | C16 | C15 | H18 | 180.0° | 179.9° |
| C17 | C16 | C15 | C14 | 0.0° | 0.0° |
| C17 | C16 | C15 | H17 | 180.0° | 179.9° |
| C12 | C13 | C14 | H15 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 0.7° | 0.5° |
| C13 | C12 | C11 | H12 | 160.5° | 30.0° |
| C13 | C12 | C11 | H13 | 41.8° | 149.9° |
| C13 | C12 | C17 | H19 | 179.1° | 179.8° |
| C12 | C13 | C14 | H16 | 179.3° | 179.8° |
| C16 | C15 | C14 | C13 | 0.2° | 0.2° |
| C16 | C15 | C14 | H17 | 180.0° | 179.9° |
| C15 | C16 | C17 | H19 | 179.7° | 180.0° |
| C16 | C15 | C14 | H16 | 179.8° | 180.0° |
| C13 | C14 | C15 | H16 | 180.0° | 179.7° |
| C13 | C14 | C15 | H17 | 179.8° | 179.9° |
| C14 | C15 | C16 | H18 | 179.9° | 180.0° |
| C15 | C14 | C13 | H15 | 179.3° | 179.7° |
| H3 | C6 | C7 | H4 | 0.2° | 0.0° |
| H2 | C3 | C2 | H1 | 0.4° | 0.0° |
| H1 | C2 | C1 | H | 1.0° | 0.3° |
| H6 | N1 | C9 | H8 | 93.6° | 103.1° |
| H6 | N1 | C9 | H7 | 147.9° | 136.8° |
| H8 | C9 | C10 | H9 | 172.6° | 180.0° |
| H8 | C9 | C10 | H10 | 53.5° | 60.0° |
| H7 | C9 | C10 | H9 | 54.1° | 60.0° |
| H7 | C9 | C10 | H10 | 65.0° | 180.0° |
| H9 | C10 | N2 | H11 | 68.4° | 176.1° |
| H10 | C10 | N2 | H11 | 172.5° | 64.0° |
| H11 | N2 | C11 | H12 | 167.9° | 176.1° |
| H11 | N2 | C11 | H13 | 49.3° | 64.0° |
| H19 | C17 | C16 | H18 | 0.3° | 0.1° |
| H18 | C16 | C15 | H17 | 0.1° | 0.1° |
| H17 | C15 | C14 | H16 | 0.2° | 0.1° |
| H16 | C14 | C13 | H15 | 0.7° | 0.1° |
