95Y
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O20 | C27 | sing | 1.43Å | 1.43Å | |
| O20 | C28 | sing | 1.43Å | 1.40Å | |
| C27 | C24 | sing | 1.53Å | 1.51Å | |
| C28 | C23 | sing | 1.53Å | 1.51Å | |
| C24 | N13 | sing | 1.47Å | 1.46Å | |
| C23 | N13 | sing | 1.47Å | 1.47Å | |
| N13 | C5 | sing | 1.39Å | 1.36Å | |
| C5 | N6 | doub | 1.32Å | 1.33Å | Aromatic |
| C5 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| N6 | C8 | sing | 1.32Å | 1.33Å | Aromatic |
| C14 | C18 | doub | 1.39Å | 1.38Å | Aromatic |
| C8 | N11 | sing | 1.39Å | 1.39Å | |
| C8 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| N11 | C7 | sing | 1.35Å | 1.37Å | |
| C29 | C21 | sing | 1.53Å | 1.42Å | |
| C29 | O26 | sing | 1.43Å | 1.43Å | |
| S4 | C10 | sing | 1.76Å | 1.73Å | Aromatic |
| S4 | C2 | sing | 1.76Å | 1.70Å | Aromatic |
| C18 | C15 | sing | 1.39Å | 1.37Å | Aromatic |
| C18 | BR22 | sing | 1.89Å | 1.92Å | |
| C21 | C10 | sing | 1.51Å | 1.48Å | |
| N3 | C7 | sing | 1.35Å | 1.38Å | |
| N3 | S1 | sing | 1.66Å | 1.62Å | |
| C7 | O19 | doub | 1.22Å | 1.23Å | |
| O16 | S1 | doub | 1.42Å | 1.43Å | |
| C10 | C12 | doub | 1.33Å | 1.38Å | Aromatic |
| O26 | C30 | sing | 1.43Å | 1.39Å | |
| C2 | S1 | sing | 1.76Å | 1.63Å | |
| C2 | C9 | doub | 1.33Å | 1.37Å | Aromatic |
| S1 | O17 | doub | 1.42Å | 1.43Å | |
| C12 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | C25 | sing | 1.51Å | 1.53Å | |
| C9 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C14 | H3 | sing | 1.08Å | 1.08Å | |
| C21 | H4 | sing | 1.09Å | 1.10Å | |
| C21 | H5 | sing | 1.09Å | 1.10Å | |
| C23 | H6 | sing | 1.09Å | 1.10Å | |
| C23 | H7 | sing | 1.09Å | 1.10Å | |
| C24 | H8 | sing | 1.09Å | 1.10Å | |
| C24 | H9 | sing | 1.09Å | 1.10Å | |
| C25 | H10 | sing | 1.09Å | 1.10Å | |
| C25 | H11 | sing | 1.09Å | 1.10Å | |
| C25 | H12 | sing | 1.09Å | 1.10Å | |
| C27 | H13 | sing | 1.09Å | 1.10Å | |
| C27 | H14 | sing | 1.09Å | 1.10Å | |
| C28 | H15 | sing | 1.09Å | 1.10Å | |
| C28 | H16 | sing | 1.09Å | 1.10Å | |
| C29 | H17 | sing | 1.09Å | 1.10Å | |
| C29 | H18 | sing | 1.09Å | 1.10Å | |
| C30 | H19 | sing | 1.09Å | 1.10Å | |
| C30 | H20 | sing | 1.09Å | 1.10Å | |
| C30 | H21 | sing | 1.09Å | 1.10Å | |
| N11 | H22 | sing | 0.97Å | 1.00Å | |
| N3 | H23 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C27 | O20 | C28 | 109.5° | 113.7° |
| O20 | C27 | C24 | 111.8° | 109.2° |
| O20 | C27 | H13 | 108.9° | 109.5° |
| O20 | C27 | H14 | 108.9° | 109.5° |
| O20 | C28 | C23 | 111.1° | 109.2° |
| O20 | C28 | H15 | 109.1° | 109.5° |
| O20 | C28 | H16 | 109.1° | 109.5° |
| C27 | C24 | N13 | 109.6° | 109.3° |
| C27 | C24 | H8 | 109.4° | 109.5° |
| C27 | C24 | H9 | 109.4° | 109.6° |
| C24 | C27 | H13 | 108.8° | 109.5° |
| C24 | C27 | H14 | 108.9° | 109.5° |
| C28 | C23 | N13 | 109.9° | 109.3° |
| C28 | C23 | H6 | 109.4° | 109.5° |
| C28 | C23 | H7 | 109.4° | 109.6° |
| C23 | C28 | H15 | 109.1° | 109.5° |
| C23 | C28 | H16 | 109.0° | 109.5° |
| C24 | N13 | C23 | 111.5° | 110.8° |
| C24 | N13 | C5 | 120.2° | 111.0° |
| N13 | C24 | H8 | 109.4° | 109.5° |
| N13 | C24 | H9 | 109.4° | 109.5° |
| C23 | N13 | C5 | 118.7° | 111.0° |
| N13 | C23 | H6 | 109.4° | 109.5° |
| N13 | C23 | H7 | 109.4° | 109.5° |
| N13 | C5 | N6 | 116.3° | 119.7° |
| N13 | C5 | C14 | 121.6° | 119.6° |
| N6 | C5 | C14 | 122.1° | 120.7° |
| C5 | N6 | C8 | 118.7° | 121.6° |
| C5 | C14 | C18 | 117.5° | 119.2° |
| C5 | C14 | H3 | 121.2° | 120.5° |
| N6 | C8 | N11 | 113.2° | 119.6° |
| N6 | C8 | C15 | 123.7° | 120.7° |
| C14 | C18 | C15 | 121.5° | 118.6° |
| C14 | C18 | BR22 | 119.3° | 120.7° |
| C18 | C14 | H3 | 121.2° | 120.3° |
| N11 | C8 | C15 | 123.0° | 119.6° |
| C8 | N11 | C7 | 131.2° | 120.0° |
| C8 | N11 | H22 | 114.4° | 120.0° |
| C8 | C15 | C18 | 116.4° | 119.2° |
| C8 | C15 | H2 | 121.8° | 120.4° |
| N11 | C7 | N3 | 114.8° | 120.0° |
| N11 | C7 | O19 | 124.4° | 119.9° |
| C7 | N11 | H22 | 114.4° | 120.0° |
| C21 | C29 | O26 | 108.0° | 109.5° |
| C29 | C21 | C10 | 112.8° | 109.4° |
| C29 | C21 | H4 | 108.6° | 109.4° |
| C29 | C21 | H5 | 108.6° | 109.5° |
| C21 | C29 | H17 | 109.8° | 109.5° |
| C21 | C29 | H18 | 109.8° | 109.5° |
| C29 | O26 | C30 | 112.0° | 114.0° |
| O26 | C29 | H17 | 109.9° | 109.5° |
| O26 | C29 | H18 | 109.9° | 109.5° |
| C10 | S4 | C2 | 90.8° | 91.0° |
| S4 | C10 | C21 | 121.9° | 125.2° |
| S4 | C10 | C12 | 112.3° | 109.6° |
| S4 | C2 | S1 | 121.4° | 125.2° |
| S4 | C2 | C9 | 112.5° | 109.6° |
| C15 | C18 | BR22 | 119.2° | 120.7° |
| C18 | C15 | H2 | 121.8° | 120.4° |
| C21 | C10 | C12 | 125.8° | 125.2° |
| C10 | C21 | H4 | 108.6° | 109.5° |
| C10 | C21 | H5 | 108.6° | 109.5° |
| C7 | N3 | S1 | 122.8° | 120.0° |
| N3 | C7 | O19 | 120.8° | 120.0° |
| C7 | N3 | H23 | 118.6° | 120.0° |
| N3 | S1 | O16 | 98.2° | 106.4° |
| N3 | S1 | C2 | 114.7° | 107.2° |
| N3 | S1 | O17 | 111.5° | 106.4° |
| S1 | N3 | H23 | 118.6° | 120.0° |
| O16 | S1 | C2 | 106.6° | 106.4° |
| O16 | S1 | O17 | 119.7° | 123.2° |
| C10 | C12 | C9 | 111.5° | 115.0° |
| C10 | C12 | C25 | 123.1° | 122.5° |
| O26 | C30 | H19 | 109.5° | 109.4° |
| O26 | C30 | H20 | 109.5° | 109.4° |
| O26 | C30 | H21 | 109.5° | 109.5° |
| S1 | C2 | C9 | 126.0° | 125.2° |
| C2 | S1 | O17 | 106.4° | 106.4° |
| C2 | C9 | C12 | 112.9° | 114.9° |
| C2 | C9 | H1 | 123.5° | 122.5° |
| C9 | C12 | C25 | 125.4° | 122.5° |
| C12 | C9 | H1 | 123.6° | 122.5° |
| C12 | C25 | H10 | 109.5° | 109.5° |
| C12 | C25 | H11 | 109.5° | 109.5° |
| C12 | C25 | H12 | 109.5° | 109.5° |
| H4 | C21 | H5 | 109.5° | 109.5° |
| H6 | C23 | H7 | 109.5° | 109.5° |
| H8 | C24 | H9 | 109.5° | 109.5° |
| H10 | C25 | H11 | 109.4° | 109.5° |
| H10 | C25 | H12 | 109.5° | 109.4° |
| H11 | C25 | H12 | 109.5° | 109.4° |
| H13 | C27 | H14 | 109.5° | 109.5° |
| H15 | C28 | H16 | 109.5° | 109.5° |
| H17 | C29 | H18 | 109.5° | 109.4° |
| H19 | C30 | H20 | 109.5° | 109.5° |
| H19 | C30 | H21 | 109.5° | 109.5° |
| H20 | C30 | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O20 | C27 | C24 | H13 | 120.4° | 119.9° |
| O20 | C27 | C24 | H14 | 120.3° | 120.0° |
| C27 | O20 | C28 | C23 | 61.2° | 58.7° |
| O20 | C27 | C24 | N13 | 55.7° | 56.8° |
| O20 | C27 | C24 | H8 | 64.3° | 63.1° |
| O20 | C27 | C24 | H9 | 175.8° | 176.8° |
| O20 | C27 | H13 | H14 | 118.9° | 120.1° |
| C27 | O20 | C28 | H15 | 59.1° | 178.6° |
| C27 | O20 | C28 | H16 | 178.6° | 61.3° |
| C28 | O20 | C27 | C24 | 60.3° | 58.7° |
| O20 | C28 | C23 | H15 | 120.3° | 119.9° |
| O20 | C28 | C23 | H16 | 120.2° | 120.0° |
| O20 | C28 | C23 | N13 | 58.5° | 56.9° |
| O20 | C28 | C23 | H6 | 178.5° | 176.8° |
| O20 | C28 | C23 | H7 | 61.6° | 63.1° |
| C28 | O20 | C27 | H13 | 179.4° | 61.2° |
| C28 | O20 | C27 | H14 | 60.0° | 178.7° |
| O20 | C28 | H15 | H16 | 119.3° | 120.1° |
| C27 | C24 | N13 | H8 | 120.0° | 120.0° |
| C27 | C24 | N13 | H9 | 120.0° | 120.0° |
| C27 | C24 | N13 | C23 | 52.6° | 58.6° |
| C27 | C24 | N13 | C5 | 161.6° | 177.6° |
| C27 | C24 | H8 | H9 | 119.9° | 120.2° |
| C24 | C27 | H13 | H14 | 118.9° | 120.2° |
| C28 | C23 | N13 | C24 | 54.0° | 58.6° |
| C28 | C23 | N13 | H6 | 120.1° | 119.9° |
| C28 | C23 | N13 | H7 | 120.1° | 120.0° |
| C28 | C23 | N13 | C5 | 159.7° | 177.6° |
| C28 | C23 | H6 | H7 | 119.8° | 120.1° |
| C23 | C28 | H15 | H16 | 119.2° | 120.1° |
| C24 | N13 | C23 | C5 | 146.3° | 123.8° |
| C24 | N13 | C5 | N6 | 5.2° | 123.6° |
| C24 | N13 | C5 | C14 | 176.7° | 56.0° |
| C24 | N13 | C23 | H6 | 174.1° | 178.5° |
| C24 | N13 | C23 | H7 | 66.1° | 61.4° |
| N13 | C24 | H8 | H9 | 119.9° | 120.0° |
| N13 | C24 | C27 | H13 | 176.1° | 63.0° |
| N13 | C24 | C27 | H14 | 64.6° | 176.8° |
| C23 | N13 | C5 | N6 | 138.1° | 0.1° |
| C23 | N13 | C5 | C14 | 39.9° | 179.7° |
| N13 | C23 | H6 | H7 | 119.8° | 120.1° |
| C23 | N13 | C24 | H8 | 67.4° | 61.3° |
| C23 | N13 | C24 | H9 | 172.7° | 178.6° |
| N13 | C23 | C28 | H15 | 61.8° | 176.8° |
| N13 | C23 | C28 | H16 | 178.7° | 63.1° |
| N13 | C5 | N6 | C14 | 178.0° | 179.6° |
| N13 | C5 | N6 | C8 | 180.0° | 179.7° |
| N13 | C5 | C14 | C18 | 178.7° | 179.7° |
| N13 | C5 | C14 | H3 | 1.2° | 0.3° |
| C5 | N13 | C23 | H6 | 39.7° | 57.7° |
| C5 | N13 | C23 | H7 | 80.2° | 62.4° |
| C5 | N13 | C24 | H8 | 78.4° | 62.5° |
| C5 | N13 | C24 | H9 | 41.6° | 57.6° |
| N6 | C5 | C14 | C18 | 0.8° | 0.1° |
| C5 | N6 | C8 | N11 | 178.6° | 180.0° |
| C5 | N6 | C8 | C15 | 2.8° | 0.0° |
| N6 | C5 | C14 | H3 | 179.2° | 179.9° |
| C14 | C5 | N6 | C8 | 2.0° | 0.1° |
| C5 | C14 | C18 | H3 | 180.0° | 180.0° |
| C5 | C14 | C18 | C15 | 0.3° | 0.0° |
| C5 | C14 | C18 | BR22 | 179.6° | 179.9° |
| N6 | C8 | N11 | C15 | 175.9° | 180.0° |
| N6 | C8 | N11 | C7 | 167.6° | 5.1° |
| N6 | C8 | C15 | C18 | 2.2° | 0.1° |
| N6 | C8 | C15 | H2 | 177.8° | 180.0° |
| N6 | C8 | N11 | H22 | 12.4° | 175.0° |
| C14 | C18 | C15 | C8 | 0.9° | 0.1° |
| C14 | C18 | C15 | BR22 | 179.9° | 179.9° |
| C14 | C18 | C15 | H2 | 179.1° | 180.0° |
| C8 | N11 | C7 | H22 | 180.0° | 180.0° |
| N11 | C8 | C15 | C18 | 177.6° | 179.9° |
| C8 | N11 | C7 | N3 | 176.7° | 174.9° |
| C8 | N11 | C7 | O19 | 4.6° | 5.1° |
| N11 | C8 | C15 | H2 | 2.4° | 0.0° |
| C15 | C8 | N11 | C7 | 16.6° | 174.9° |
| C8 | C15 | C18 | H2 | 180.0° | 179.9° |
| C8 | C15 | C18 | BR22 | 179.0° | 180.0° |
| C15 | C8 | N11 | H22 | 163.4° | 5.0° |
| N11 | C7 | N3 | O19 | 178.8° | 179.9° |
| N11 | C7 | N3 | S1 | 179.6° | 180.0° |
| N11 | C7 | N3 | H23 | 0.4° | 0.1° |
| C21 | C29 | O26 | H17 | 119.8° | 120.0° |
| C21 | C29 | O26 | H18 | 119.8° | 120.0° |
| C29 | C21 | C10 | S4 | 58.5° | 90.2° |
| C29 | C21 | C10 | H4 | 120.5° | 120.0° |
| C29 | C21 | C10 | H5 | 120.5° | 120.0° |
| C29 | C21 | C10 | C12 | 119.6° | 90.0° |
| C21 | C29 | O26 | C30 | 145.0° | 180.0° |
| C29 | C21 | H4 | H5 | 118.5° | 120.0° |
| C21 | C29 | H17 | H18 | 120.7° | 120.0° |
| O26 | C29 | C21 | C10 | 113.3° | 180.0° |
| O26 | C29 | C21 | H4 | 7.2° | 60.0° |
| O26 | C29 | C21 | H5 | 126.2° | 60.0° |
| O26 | C29 | H17 | H18 | 120.7° | 120.0° |
| C29 | O26 | C30 | H19 | 180.0° | 60.0° |
| C29 | O26 | C30 | H20 | 60.0° | 59.9° |
| C29 | O26 | C30 | H21 | 60.0° | 180.0° |
| S4 | C10 | C21 | C12 | 178.0° | 179.8° |
| C10 | S4 | C2 | S1 | 179.2° | 179.9° |
| C10 | S4 | C2 | C9 | 1.9° | 0.1° |
| S4 | C10 | C12 | C9 | 1.9° | 0.1° |
| S4 | C10 | C12 | C25 | 178.6° | 179.9° |
| S4 | C10 | C21 | H4 | 179.0° | 29.8° |
| S4 | C10 | C21 | H5 | 62.0° | 149.8° |
| C2 | S4 | C10 | C21 | 179.6° | 179.8° |
| S4 | C2 | S1 | N3 | 76.2° | 90.0° |
| S4 | C2 | S1 | O16 | 31.3° | 23.5° |
| C2 | S4 | C10 | C12 | 2.1° | 0.0° |
| S4 | C2 | S1 | C9 | 176.9° | 180.0° |
| S4 | C2 | S1 | O17 | 160.1° | 156.5° |
| S4 | C2 | C9 | C12 | 1.2° | 0.2° |
| S4 | C2 | C9 | H1 | 178.8° | 180.0° |
| C15 | C18 | C14 | H3 | 179.7° | 180.0° |
| BR22 | C18 | C15 | H2 | 1.0° | 0.1° |
| BR22 | C18 | C14 | H3 | 0.4° | 0.1° |
| C21 | C10 | C12 | C9 | 179.9° | 180.0° |
| C21 | C10 | C12 | C25 | 0.4° | 0.1° |
| C10 | C21 | H4 | H5 | 118.5° | 120.0° |
| C10 | C21 | C29 | H17 | 6.5° | 60.0° |
| C10 | C21 | C29 | H18 | 127.0° | 60.0° |
| C7 | N3 | S1 | H23 | 180.0° | 179.9° |
| C7 | N3 | S1 | O16 | 179.1° | 48.5° |
| C7 | N3 | S1 | C2 | 66.5° | 65.1° |
| C7 | N3 | S1 | O17 | 54.5° | 178.6° |
| N3 | C7 | N11 | H22 | 3.3° | 5.1° |
| S1 | N3 | C7 | O19 | 0.8° | 0.1° |
| N3 | S1 | O16 | C2 | 118.9° | 114.0° |
| N3 | S1 | O16 | O17 | 120.5° | 123.0° |
| N3 | S1 | C2 | O17 | 123.7° | 113.5° |
| N3 | S1 | C2 | C9 | 106.9° | 90.0° |
| O19 | C7 | N11 | H22 | 175.4° | 175.0° |
| O19 | C7 | N3 | H23 | 179.2° | 180.0° |
| O16 | S1 | C2 | O17 | 128.8° | 133.0° |
| O16 | S1 | C2 | C9 | 145.6° | 156.5° |
| O16 | S1 | N3 | H23 | 0.9° | 131.4° |
| C10 | C12 | C9 | C2 | 0.5° | 0.3° |
| C10 | C12 | C9 | C25 | 179.5° | 179.9° |
| C10 | C12 | C9 | H1 | 179.5° | 180.0° |
| C12 | C10 | C21 | H4 | 0.9° | 150.0° |
| C12 | C10 | C21 | H5 | 119.9° | 30.0° |
| C10 | C12 | C25 | H10 | 89.7° | 90.0° |
| C10 | C12 | C25 | H11 | 150.3° | 150.0° |
| C10 | C12 | C25 | H12 | 30.3° | 30.0° |
| C30 | O26 | C29 | H17 | 25.2° | 60.0° |
| C30 | O26 | C29 | H18 | 95.2° | 60.0° |
| O26 | C30 | H19 | H20 | 120.0° | 119.9° |
| O26 | C30 | H19 | H21 | 120.0° | 120.0° |
| O26 | C30 | H20 | H21 | 120.0° | 120.0° |
| S1 | C2 | C9 | C12 | 178.3° | 179.8° |
| S1 | C2 | C9 | H1 | 1.7° | 0.0° |
| C2 | S1 | N3 | H23 | 113.5° | 115.1° |
| C9 | C2 | S1 | O17 | 16.8° | 23.5° |
| C2 | C9 | C12 | H1 | 180.0° | 179.8° |
| C2 | C9 | C12 | C25 | 180.0° | 179.8° |
| O17 | S1 | N3 | H23 | 125.5° | 1.6° |
| C9 | C12 | C25 | H10 | 89.7° | 90.1° |
| C9 | C12 | C25 | H11 | 30.3° | 30.0° |
| C9 | C12 | C25 | H12 | 150.3° | 149.9° |
| C25 | C12 | C9 | H1 | 0.0° | 0.1° |
| C12 | C25 | H10 | H11 | 120.0° | 120.1° |
| C12 | C25 | H10 | H12 | 120.0° | 120.0° |
| C12 | C25 | H11 | H12 | 120.0° | 120.0° |
| H4 | C21 | C29 | H17 | 127.0° | 180.0° |
| H4 | C21 | C29 | H18 | 112.5° | 60.0° |
| H5 | C21 | C29 | H17 | 114.0° | 60.0° |
| H5 | C21 | C29 | H18 | 6.5° | 180.0° |
| H6 | C23 | C28 | H15 | 58.3° | 63.3° |
| H6 | C23 | C28 | H16 | 61.2° | 56.8° |
| H7 | C23 | C28 | H15 | 178.1° | 56.8° |
| H7 | C23 | C28 | H16 | 58.7° | 176.9° |
| H8 | C24 | C27 | H13 | 56.1° | 177.1° |
| H8 | C24 | C27 | H14 | 175.4° | 56.9° |
| H9 | C24 | C27 | H13 | 63.9° | 56.9° |
| H9 | C24 | C27 | H14 | 55.4° | 63.2° |
| H10 | C25 | H11 | H12 | 120.0° | 119.9° |
| H19 | C30 | H20 | H21 | 120.0° | 120.1° |
