BZY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | N3 | sing | 1.47Å | 1.45Å | |
| C2 | C1 | sing | 1.51Å | 1.52Å | |
| C13 | C5 | sing | 1.53Å | 1.54Å | |
| N3 | C4 | sing | 1.35Å | 1.35Å | |
| C15 | C1 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | O14 | doub | 1.21Å | 1.22Å | |
| C4 | C5 | sing | 1.51Å | 1.51Å | |
| C1 | C22 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | N6 | sing | 1.46Å | 1.46Å | |
| C16 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
| C22 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| N6 | C7 | sing | 1.35Å | 1.33Å | |
| C17 | C21 | sing | 1.39Å | 1.40Å | Aromatic |
| C17 | C18 | sing | 1.48Å | 1.50Å | |
| N20 | C18 | doub | 1.30Å | 1.34Å | |
| C7 | O12 | doub | 1.21Å | 1.22Å | |
| C7 | C8 | sing | 1.51Å | 1.49Å | |
| C18 | N19 | sing | 1.38Å | 1.28Å | |
| C8 | C9 | sing | 1.53Å | 1.54Å | |
| C8 | N11 | sing | 1.47Å | 1.48Å | |
| C10 | C9 | sing | 1.53Å | 1.56Å | |
| C10 | C23 | sing | 1.51Å | 1.53Å | |
| C23 | C29 | doub | 1.38Å | 1.40Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.40Å | Aromatic |
| C29 | C28 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C28 | C26 | doub | 1.39Å | 1.40Å | Aromatic |
| C25 | C26 | sing | 1.39Å | 1.40Å | Aromatic |
| C26 | O27 | sing | 1.36Å | 1.39Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| N3 | H3 | sing | 0.97Å | 1.00Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| N6 | H5 | sing | 0.97Å | 1.00Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| N11 | H11 | sing | 1.01Å | 1.00Å | |
| N11 | H12 | sing | 1.01Å | 1.00Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.08Å | 1.08Å | |
| C16 | H18 | sing | 1.08Å | 1.08Å | |
| N19 | H19 | sing | 0.97Å | 1.00Å | |
| N19 | H20 | sing | 0.97Å | 1.00Å | |
| N20 | H21 | sing | 0.97Å | 1.00Å | |
| C21 | H22 | sing | 1.08Å | 1.08Å | |
| C22 | H23 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| O27 | H26 | sing | 0.97Å | 0.95Å | |
| C28 | H27 | sing | 1.08Å | 1.08Å | |
| C29 | H28 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N3 | C2 | C1 | 110.1° | 109.4° |
| C2 | N3 | C4 | 121.2° | 120.0° |
| N3 | C2 | H1 | 109.3° | 109.5° |
| N3 | C2 | H2 | 109.3° | 109.5° |
| C2 | N3 | H3 | 119.4° | 120.0° |
| C2 | C1 | C15 | 119.2° | 119.9° |
| C2 | C1 | C22 | 121.0° | 119.9° |
| C1 | C2 | H1 | 109.3° | 109.5° |
| C1 | C2 | H2 | 109.3° | 109.4° |
| C13 | C5 | C4 | 108.9° | 109.5° |
| C13 | C5 | N6 | 109.8° | 109.5° |
| C13 | C5 | H4 | 108.2° | 109.4° |
| C5 | C13 | H14 | 109.5° | 109.5° |
| C5 | C13 | H15 | 109.5° | 109.5° |
| C5 | C13 | H16 | 109.5° | 109.5° |
| N3 | C4 | O14 | 123.4° | 120.0° |
| N3 | C4 | C5 | 116.3° | 120.0° |
| C4 | N3 | H3 | 119.4° | 120.0° |
| C1 | C15 | C16 | 120.4° | 120.1° |
| C15 | C1 | C22 | 119.9° | 120.2° |
| C1 | C15 | H17 | 119.8° | 119.9° |
| C15 | C16 | C17 | 119.1° | 119.9° |
| C16 | C15 | H17 | 119.8° | 120.0° |
| C15 | C16 | H18 | 120.5° | 120.1° |
| O14 | C4 | C5 | 120.2° | 120.0° |
| C4 | C5 | N6 | 112.2° | 109.5° |
| C4 | C5 | H4 | 108.5° | 109.5° |
| C1 | C22 | C21 | 119.7° | 120.2° |
| C1 | C22 | H23 | 120.2° | 119.9° |
| C5 | N6 | C7 | 120.2° | 120.0° |
| N6 | C5 | H4 | 109.2° | 109.5° |
| C5 | N6 | H5 | 119.9° | 120.0° |
| C16 | C17 | C21 | 120.7° | 119.8° |
| C16 | C17 | C18 | 118.3° | 120.1° |
| C17 | C16 | H18 | 120.5° | 120.0° |
| C22 | C21 | C17 | 120.3° | 119.9° |
| C22 | C21 | H22 | 119.8° | 120.1° |
| C21 | C22 | H23 | 120.2° | 119.9° |
| N6 | C7 | O12 | 122.2° | 120.0° |
| N6 | C7 | C8 | 115.2° | 120.0° |
| C7 | N6 | H5 | 119.9° | 120.0° |
| C21 | C17 | C18 | 121.0° | 120.1° |
| C17 | C21 | H22 | 119.9° | 120.1° |
| C17 | C18 | N20 | 118.4° | 120.0° |
| C17 | C18 | N19 | 120.4° | 120.0° |
| N20 | C18 | N19 | 121.1° | 120.0° |
| C18 | N20 | H21 | 112.0° | 120.0° |
| O12 | C7 | C8 | 122.5° | 120.0° |
| C7 | C8 | C9 | 110.3° | 109.5° |
| C7 | C8 | N11 | 112.9° | 109.5° |
| C7 | C8 | H6 | 107.8° | 109.4° |
| C18 | N19 | H19 | 120.0° | 120.0° |
| C18 | N19 | H20 | 120.0° | 120.0° |
| C9 | C8 | N11 | 110.6° | 109.5° |
| C8 | C9 | C10 | 114.2° | 109.5° |
| C9 | C8 | H6 | 107.2° | 109.5° |
| C8 | C9 | H7 | 108.3° | 109.5° |
| C8 | C9 | H8 | 108.3° | 109.5° |
| N11 | C8 | H6 | 107.8° | 109.5° |
| C8 | N11 | H11 | 109.5° | 111.0° |
| C8 | N11 | H12 | 109.5° | 111.0° |
| C9 | C10 | C23 | 110.7° | 109.5° |
| C10 | C9 | H7 | 108.3° | 109.4° |
| C10 | C9 | H8 | 108.3° | 109.5° |
| C9 | C10 | H9 | 109.2° | 109.4° |
| C9 | C10 | H10 | 109.2° | 109.5° |
| C10 | C23 | C29 | 120.8° | 119.9° |
| C10 | C23 | C24 | 119.8° | 119.9° |
| C23 | C10 | H9 | 109.1° | 109.5° |
| C23 | C10 | H10 | 109.2° | 109.5° |
| C29 | C23 | C24 | 119.4° | 120.1° |
| C23 | C29 | C28 | 121.3° | 120.1° |
| C23 | C29 | H28 | 119.3° | 119.9° |
| C23 | C24 | C25 | 120.3° | 120.0° |
| C23 | C24 | H24 | 119.8° | 120.0° |
| C29 | C28 | C26 | 118.7° | 119.9° |
| C29 | C28 | H27 | 120.6° | 120.0° |
| C28 | C29 | H28 | 119.4° | 120.0° |
| C24 | C25 | C26 | 119.5° | 119.9° |
| C25 | C24 | H24 | 119.8° | 120.0° |
| C24 | C25 | H25 | 120.2° | 120.0° |
| C28 | C26 | C25 | 120.7° | 119.9° |
| C28 | C26 | O27 | 119.9° | 120.0° |
| C26 | C28 | H27 | 120.7° | 120.0° |
| C25 | C26 | O27 | 119.4° | 120.0° |
| C26 | C25 | H25 | 120.2° | 120.1° |
| C26 | O27 | H26 | 109.5° | 114.0° |
| H1 | C2 | H2 | 109.5° | 109.5° |
| H7 | C9 | H8 | 109.5° | 109.5° |
| H9 | C10 | H10 | 109.5° | 109.4° |
| H11 | N11 | H12 | 109.4° | 111.0° |
| H14 | C13 | H15 | 109.4° | 109.4° |
| H14 | C13 | H16 | 109.5° | 109.4° |
| H15 | C13 | H16 | 109.5° | 109.5° |
| H19 | N19 | H20 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | C2 | C1 | H1 | 120.1° | 120.0° |
| N3 | C2 | C1 | H2 | 120.1° | 120.0° |
| C2 | N3 | C4 | H3 | 180.0° | 179.9° |
| N3 | C2 | C1 | C15 | 126.1° | 89.7° |
| C2 | N3 | C4 | O14 | 3.4° | 0.0° |
| C2 | N3 | C4 | C5 | 179.4° | 180.0° |
| N3 | C2 | C1 | C22 | 54.3° | 90.0° |
| N3 | C2 | H1 | H2 | 119.7° | 120.0° |
| C1 | C2 | N3 | C4 | 103.2° | 180.0° |
| C2 | C1 | C15 | C22 | 179.6° | 179.7° |
| C2 | C1 | C15 | C16 | 179.4° | 179.8° |
| C2 | C1 | C22 | C21 | 179.4° | 179.7° |
| C1 | C2 | H1 | H2 | 119.8° | 120.0° |
| C1 | C2 | N3 | H3 | 76.8° | 0.0° |
| C2 | C1 | C15 | H17 | 0.6° | 0.3° |
| C2 | C1 | C22 | H23 | 0.6° | 0.1° |
| C13 | C5 | C4 | N3 | 98.0° | 60.0° |
| C13 | C5 | C4 | O14 | 79.4° | 120.0° |
| C13 | C5 | C4 | N6 | 121.7° | 120.0° |
| C13 | C5 | C4 | H4 | 117.6° | 119.9° |
| C13 | C5 | N6 | H4 | 118.4° | 120.0° |
| C13 | C5 | N6 | C7 | 178.7° | 85.0° |
| C13 | C5 | N6 | H5 | 1.4° | 95.0° |
| C5 | C13 | H14 | H15 | 120.0° | 120.0° |
| C5 | C13 | H14 | H16 | 120.0° | 120.0° |
| C5 | C13 | H15 | H16 | 120.0° | 120.1° |
| N3 | C4 | O14 | C5 | 177.2° | 180.0° |
| N3 | C4 | C5 | N6 | 140.3° | 180.0° |
| C4 | N3 | C2 | H1 | 136.7° | 60.0° |
| C4 | N3 | C2 | H2 | 16.9° | 60.1° |
| N3 | C4 | C5 | H4 | 19.6° | 60.0° |
| C1 | C15 | C16 | H17 | 180.0° | 179.9° |
| C1 | C15 | C16 | C17 | 1.4° | 0.0° |
| C15 | C1 | C22 | C21 | 0.2° | 0.0° |
| C15 | C1 | C2 | H1 | 6.0° | 30.3° |
| C15 | C1 | C2 | H2 | 113.8° | 150.3° |
| C1 | C15 | C16 | H18 | 178.6° | 179.9° |
| C15 | C1 | C22 | H23 | 179.8° | 179.6° |
| C16 | C15 | C1 | C22 | 1.0° | 0.0° |
| C15 | C16 | C17 | H18 | 180.0° | 180.0° |
| C15 | C16 | C17 | C21 | 0.5° | 0.0° |
| C15 | C16 | C17 | C18 | 179.5° | 179.9° |
| O14 | C4 | C5 | N6 | 42.3° | 0.0° |
| O14 | C4 | N3 | H3 | 176.6° | 180.0° |
| O14 | C4 | C5 | H4 | 163.0° | 120.1° |
| C4 | C5 | N6 | H4 | 120.3° | 120.0° |
| C4 | C5 | N6 | C7 | 57.4° | 155.0° |
| C5 | C4 | N3 | H3 | 0.6° | 0.1° |
| C4 | C5 | N6 | H5 | 122.6° | 25.0° |
| C4 | C5 | C13 | H14 | 180.0° | 60.0° |
| C4 | C5 | C13 | H15 | 60.0° | 179.9° |
| C4 | C5 | C13 | H16 | 60.0° | 60.0° |
| C1 | C22 | C21 | H23 | 180.0° | 179.6° |
| C1 | C22 | C21 | C17 | 1.1° | 0.0° |
| C22 | C1 | C2 | H1 | 174.4° | 150.0° |
| C22 | C1 | C2 | H2 | 65.8° | 30.0° |
| C22 | C1 | C15 | H17 | 179.0° | 180.0° |
| C1 | C22 | C21 | H22 | 178.9° | 180.0° |
| C5 | N6 | C7 | H5 | 180.0° | 180.0° |
| C5 | N6 | C7 | O12 | 1.8° | 0.0° |
| C5 | N6 | C7 | C8 | 176.5° | 180.0° |
| N6 | C5 | C13 | H14 | 56.8° | 180.0° |
| N6 | C5 | C13 | H15 | 63.2° | 60.0° |
| N6 | C5 | C13 | H16 | 176.8° | 60.0° |
| C16 | C17 | C21 | C22 | 0.7° | 0.0° |
| C16 | C17 | C21 | C18 | 179.0° | 180.0° |
| C16 | C17 | C18 | N20 | 31.4° | 0.0° |
| C16 | C17 | C18 | N19 | 150.2° | 180.0° |
| C17 | C16 | C15 | H17 | 178.7° | 180.0° |
| C16 | C17 | C21 | H22 | 179.3° | 180.0° |
| C22 | C21 | C17 | H22 | 180.0° | 179.9° |
| C22 | C21 | C17 | C18 | 178.3° | 180.0° |
| N6 | C7 | O12 | C8 | 178.2° | 180.0° |
| N6 | C7 | C8 | C9 | 94.9° | 80.0° |
| N6 | C7 | C8 | N11 | 140.8° | 160.0° |
| C7 | N6 | C5 | H4 | 62.9° | 35.0° |
| N6 | C7 | C8 | H6 | 21.8° | 40.0° |
| C21 | C17 | C18 | N20 | 147.6° | 180.0° |
| C21 | C17 | C18 | N19 | 30.8° | 0.1° |
| C21 | C17 | C16 | H18 | 179.5° | 180.0° |
| C17 | C21 | C22 | H23 | 178.9° | 179.7° |
| C17 | C18 | N20 | N19 | 178.4° | 180.0° |
| C18 | C17 | C16 | H18 | 0.4° | 0.1° |
| C17 | C18 | N19 | H19 | 178.3° | 0.0° |
| C17 | C18 | N19 | H20 | 1.6° | 180.0° |
| C17 | C18 | N20 | H21 | 178.4° | 180.0° |
| C18 | C17 | C21 | H22 | 1.7° | 0.1° |
| N20 | C18 | N19 | H19 | 0.0° | 180.0° |
| N20 | C18 | N19 | H20 | 180.0° | 0.0° |
| O12 | C7 | C8 | C9 | 83.4° | 100.0° |
| O12 | C7 | C8 | N11 | 40.9° | 20.0° |
| O12 | C7 | N6 | H5 | 178.2° | 180.0° |
| O12 | C7 | C8 | H6 | 159.9° | 140.0° |
| C7 | C8 | C9 | N11 | 125.6° | 120.0° |
| C7 | C8 | C9 | H6 | 117.1° | 120.0° |
| C7 | C8 | N11 | H6 | 119.0° | 120.0° |
| C7 | C8 | C9 | C10 | 64.0° | 175.0° |
| C8 | C7 | N6 | H5 | 3.5° | 0.0° |
| C7 | C8 | C9 | H7 | 56.7° | 55.0° |
| C7 | C8 | C9 | H8 | 175.3° | 65.0° |
| C7 | C8 | N11 | H11 | 180.0° | 176.0° |
| C7 | C8 | N11 | H12 | 60.0° | 60.0° |
| C18 | N19 | H19 | H20 | 180.0° | 180.0° |
| N19 | C18 | N20 | H21 | 0.0° | 0.0° |
| C9 | C8 | N11 | H6 | 116.9° | 120.0° |
| C8 | C9 | C10 | H7 | 120.7° | 120.0° |
| C8 | C9 | C10 | H8 | 120.7° | 120.0° |
| C8 | C9 | C10 | C23 | 173.4° | 180.0° |
| C8 | C9 | H7 | H8 | 117.9° | 120.0° |
| C8 | C9 | C10 | H9 | 53.2° | 60.0° |
| C8 | C9 | C10 | H10 | 66.4° | 60.0° |
| C9 | C8 | N11 | H11 | 55.9° | 64.0° |
| C9 | C8 | N11 | H12 | 64.1° | 60.0° |
| N11 | C8 | C9 | C10 | 170.4° | 65.0° |
| N11 | C8 | C9 | H7 | 68.9° | 175.0° |
| N11 | C8 | C9 | H8 | 49.7° | 55.0° |
| C8 | N11 | H11 | H12 | 120.0° | 124.0° |
| C9 | C10 | C23 | H9 | 120.2° | 120.0° |
| C9 | C10 | C23 | H10 | 120.2° | 120.0° |
| C9 | C10 | C23 | C29 | 86.6° | 90.0° |
| C9 | C10 | C23 | C24 | 92.5° | 89.7° |
| C10 | C9 | C8 | H6 | 53.0° | 55.0° |
| C10 | C9 | H7 | H8 | 117.8° | 120.0° |
| C9 | C10 | H9 | H10 | 119.5° | 119.9° |
| C10 | C23 | C29 | C24 | 179.0° | 179.7° |
| C10 | C23 | C29 | C28 | 178.5° | 179.8° |
| C10 | C23 | C24 | C25 | 177.4° | 179.9° |
| C23 | C10 | C9 | H7 | 65.9° | 60.0° |
| C23 | C10 | C9 | H8 | 52.7° | 60.0° |
| C23 | C10 | H9 | H10 | 119.4° | 120.0° |
| C10 | C23 | C24 | H24 | 2.7° | 0.0° |
| C10 | C23 | C29 | H28 | 1.5° | 0.1° |
| C23 | C29 | C28 | H28 | 180.0° | 179.7° |
| C29 | C23 | C24 | C25 | 1.7° | 0.3° |
| C23 | C29 | C28 | C26 | 0.1° | 0.5° |
| C29 | C23 | C10 | H9 | 153.2° | 30.1° |
| C29 | C23 | C10 | H10 | 33.7° | 150.0° |
| C29 | C23 | C24 | H24 | 178.3° | 179.7° |
| C23 | C29 | C28 | H27 | 179.9° | 179.7° |
| C24 | C23 | C29 | C28 | 0.6° | 0.6° |
| C23 | C24 | C25 | H24 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 2.3° | 0.1° |
| C24 | C23 | C10 | H9 | 27.7° | 150.3° |
| C24 | C23 | C10 | H10 | 147.3° | 30.3° |
| C23 | C24 | C25 | H25 | 177.7° | 179.9° |
| C24 | C23 | C29 | H28 | 179.5° | 179.7° |
| C29 | C28 | C26 | H27 | 180.0° | 179.8° |
| C29 | C28 | C26 | C25 | 0.7° | 0.2° |
| C29 | C28 | C26 | O27 | 179.5° | 179.7° |
| C24 | C25 | C26 | C28 | 1.8° | 0.1° |
| C24 | C25 | C26 | H25 | 180.0° | 179.9° |
| C24 | C25 | C26 | O27 | 179.4° | 180.0° |
| C28 | C26 | C25 | O27 | 178.8° | 179.9° |
| C28 | C26 | C25 | H25 | 178.2° | 180.0° |
| C28 | C26 | O27 | H26 | 180.0° | 90.0° |
| C26 | C28 | C29 | H28 | 179.9° | 179.8° |
| C26 | C25 | C24 | H24 | 177.7° | 180.0° |
| C25 | C26 | O27 | H26 | 1.3° | 90.0° |
| C25 | C26 | C28 | H27 | 179.3° | 180.0° |
| O27 | C26 | C25 | H25 | 0.6° | 0.1° |
| O27 | C26 | C28 | H27 | 0.5° | 0.1° |
| H1 | C2 | N3 | H3 | 43.3° | 120.0° |
| H2 | C2 | N3 | H3 | 163.1° | 120.0° |
| H4 | C5 | N6 | H5 | 117.1° | 145.1° |
| H4 | C5 | C13 | H14 | 62.3° | 60.0° |
| H4 | C5 | C13 | H15 | 177.8° | 60.0° |
| H4 | C5 | C13 | H16 | 57.8° | 179.9° |
| H6 | C8 | C9 | H7 | 173.7° | 65.0° |
| H6 | C8 | C9 | H8 | 67.6° | 175.0° |
| H6 | C8 | N11 | H11 | 61.1° | 56.1° |
| H6 | C8 | N11 | H12 | 179.0° | 179.9° |
| H7 | C9 | C10 | H9 | 173.9° | 179.9° |
| H7 | C9 | C10 | H10 | 54.3° | 60.0° |
| H8 | C9 | C10 | H9 | 67.4° | 60.1° |
| H8 | C9 | C10 | H10 | 172.9° | NaN° |
| H14 | C13 | H15 | H16 | 120.0° | 119.9° |
| H17 | C15 | C16 | H18 | 1.4° | 0.0° |
| H22 | C21 | C22 | H23 | 1.1° | 0.4° |
| H24 | C24 | C25 | H25 | 2.3° | 0.1° |
| H27 | C28 | C29 | H28 | 0.1° | 0.0° |
