O95
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | N3 | sing | 1.46Å | 1.39Å | |
| O20 | C9 | doub | 1.21Å | 1.22Å | |
| N3 | C16 | sing | 1.40Å | 1.41Å | |
| C9 | C8 | sing | 1.51Å | 1.51Å | |
| C9 | N2 | sing | 1.35Å | 1.34Å | |
| S1 | C15 | sing | 1.76Å | 1.67Å | Aromatic |
| S1 | C6 | sing | 1.76Å | 1.74Å | Aromatic |
| C16 | C15 | doub | 1.40Å | 1.49Å | Aromatic |
| C16 | C1 | sing | 1.38Å | 1.50Å | Aromatic |
| C10 | N2 | sing | 1.47Å | 1.46Å | |
| C10 | C11 | sing | 1.55Å | 1.52Å | |
| N1 | C8 | sing | 1.48Å | 1.46Å | |
| N1 | C7 | doub | 1.30Å | 1.25Å | |
| C8 | C14 | sing | 1.55Å | 1.54Å | |
| N2 | C13 | sing | 1.47Å | 1.46Å | |
| C20 | C1 | sing | 1.51Å | 1.51Å | |
| C15 | C5 | sing | 1.40Å | 1.49Å | Aromatic |
| C1 | C2 | doub | 1.39Å | 1.50Å | Aromatic |
| C7 | C6 | sing | 1.48Å | 1.48Å | |
| C7 | O1 | sing | 1.35Å | 1.44Å | |
| C6 | N20 | doub | 1.29Å | 1.36Å | Aromatic |
| C11 | C12 | sing | 1.55Å | 1.53Å | |
| C13 | C12 | sing | 1.54Å | 1.52Å | |
| C14 | O1 | sing | 1.44Å | 1.43Å | |
| C5 | N20 | sing | 1.34Å | 1.36Å | Aromatic |
| C5 | C4 | doub | 1.42Å | 1.38Å | Aromatic |
| C2 | C4 | sing | 1.36Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.51Å | 1.50Å | |
| F1 | C3 | sing | 1.40Å | 1.32Å | |
| C3 | F2 | sing | 1.40Å | 1.32Å | |
| C3 | F | sing | 1.40Å | 1.32Å | |
| N3 | H1 | sing | 1.01Å | 1.00Å | |
| O4 | H2 | sing | 0.97Å | 0.95Å | |
| C20 | H3 | sing | 1.09Å | 1.10Å | |
| C20 | H4 | sing | 1.09Å | 1.10Å | |
| C20 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C11 | H18 | sing | 1.09Å | 1.10Å | |
| C10 | H19 | sing | 1.09Å | 1.10Å | |
| C10 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | N3 | C16 | 120.4° | 111.0° |
| O4 | N3 | H1 | 106.7° | 111.0° |
| N3 | O4 | H2 | 109.5° | 114.0° |
| O20 | C9 | C8 | 118.8° | 120.0° |
| O20 | C9 | N2 | 121.5° | 120.0° |
| N3 | C16 | C15 | 121.8° | 120.0° |
| N3 | C16 | C1 | 122.6° | 120.1° |
| C16 | N3 | H1 | 106.7° | 111.0° |
| C8 | C9 | N2 | 119.7° | 120.0° |
| C9 | C8 | N1 | 108.6° | 110.7° |
| C9 | C8 | C14 | 112.5° | 110.9° |
| C9 | C8 | H10 | 110.9° | 110.8° |
| C9 | N2 | C10 | 122.2° | 125.6° |
| C9 | N2 | C13 | 124.1° | 125.6° |
| C15 | S1 | C6 | 90.9° | 90.3° |
| S1 | C15 | C16 | 127.2° | 131.4° |
| S1 | C15 | C5 | 111.6° | 108.3° |
| S1 | C6 | C7 | 117.5° | 124.9° |
| S1 | C6 | N20 | 113.2° | 110.2° |
| C15 | C16 | C1 | 115.5° | 119.9° |
| C16 | C15 | C5 | 121.2° | 120.3° |
| C16 | C1 | C20 | 120.5° | 120.0° |
| C16 | C1 | C2 | 119.3° | 120.0° |
| N2 | C10 | C11 | 103.7° | 104.7° |
| C10 | N2 | C13 | 113.7° | 108.7° |
| N2 | C10 | H19 | 110.9° | 110.4° |
| N2 | C10 | H20 | 110.9° | 110.4° |
| C10 | C11 | C12 | 107.8° | 101.5° |
| C10 | C11 | H17 | 109.9° | 111.1° |
| C10 | C11 | H18 | 109.9° | 110.9° |
| C11 | C10 | H19 | 110.9° | 110.4° |
| C11 | C10 | H20 | 110.9° | 110.4° |
| C8 | N1 | C7 | 111.5° | 108.5° |
| N1 | C8 | C14 | 102.3° | 102.1° |
| N1 | C8 | H10 | 111.7° | 111.1° |
| N1 | C7 | C6 | 125.5° | 123.2° |
| N1 | C7 | O1 | 112.0° | 113.8° |
| C8 | C14 | O1 | 104.0° | 101.4° |
| C8 | C14 | H8 | 110.8° | 111.0° |
| C8 | C14 | H9 | 110.8° | 111.1° |
| C14 | C8 | H10 | 110.5° | 111.0° |
| N2 | C13 | C12 | 103.5° | 107.2° |
| N2 | C13 | H13 | 111.0° | 109.8° |
| N2 | C13 | H14 | 111.0° | 109.9° |
| C20 | C1 | C2 | 120.2° | 120.0° |
| C1 | C20 | H3 | 109.5° | 109.5° |
| C1 | C20 | H4 | 109.4° | 109.5° |
| C1 | C20 | H5 | 109.5° | 109.5° |
| C15 | C5 | N20 | 110.4° | 113.0° |
| C15 | C5 | C4 | 120.2° | 118.2° |
| C1 | C2 | C4 | 121.3° | 120.9° |
| C1 | C2 | C3 | 123.1° | 119.5° |
| C6 | C7 | O1 | 122.5° | 123.1° |
| C7 | C6 | N20 | 129.4° | 124.8° |
| C7 | O1 | C14 | 106.6° | 107.7° |
| C6 | N20 | C5 | 114.0° | 118.2° |
| C11 | C12 | C13 | 107.1° | 103.0° |
| C11 | C12 | H15 | 110.1° | 110.7° |
| C11 | C12 | H16 | 110.1° | 110.8° |
| C12 | C11 | H17 | 109.9° | 111.0° |
| C12 | C11 | H18 | 109.9° | 111.0° |
| C12 | C13 | H13 | 111.0° | 109.9° |
| C12 | C13 | H14 | 110.9° | 109.9° |
| C13 | C12 | H15 | 110.1° | 110.7° |
| C13 | C12 | H16 | 110.1° | 110.8° |
| O1 | C14 | H8 | 110.8° | 111.0° |
| O1 | C14 | H9 | 110.8° | 111.1° |
| N20 | C5 | C4 | 129.4° | 128.8° |
| C5 | C4 | C2 | 122.4° | 120.7° |
| C5 | C4 | H6 | 118.8° | 119.6° |
| C4 | C2 | C3 | 115.6° | 119.5° |
| C2 | C4 | H6 | 118.8° | 119.7° |
| C2 | C3 | F1 | 110.4° | 109.5° |
| C2 | C3 | F2 | 109.4° | 109.5° |
| C2 | C3 | F | 109.6° | 109.5° |
| F1 | C3 | F2 | 110.3° | 109.5° |
| F1 | C3 | F | 108.1° | 109.4° |
| F2 | C3 | F | 109.0° | 109.5° |
| H3 | C20 | H4 | 109.5° | 109.5° |
| H3 | C20 | H5 | 109.5° | 109.5° |
| H4 | C20 | H5 | 109.5° | 109.5° |
| H8 | C14 | H9 | 109.5° | 110.9° |
| H13 | C13 | H14 | 109.4° | 110.0° |
| H15 | C12 | H16 | 109.5° | 110.6° |
| H17 | C11 | H18 | 109.5° | 110.9° |
| H19 | C10 | H20 | 109.5° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | N3 | C16 | H1 | 121.5° | 124.0° |
| O4 | N3 | C16 | C15 | 9.5° | 30.0° |
| O4 | N3 | C16 | C1 | 170.3° | 149.7° |
| O20 | C9 | C8 | N2 | 179.8° | 179.9° |
| O20 | C9 | N2 | C10 | 65.4° | 179.7° |
| O20 | C9 | C8 | N1 | 53.4° | 12.6° |
| O20 | C9 | C8 | C14 | 165.9° | 100.0° |
| O20 | C9 | N2 | C13 | 114.1° | 0.1° |
| O20 | C9 | C8 | H10 | 69.8° | 136.4° |
| N3 | C16 | C15 | S1 | 0.3° | 0.1° |
| N3 | C16 | C15 | C1 | 179.8° | 179.7° |
| N3 | C16 | C1 | C20 | 0.0° | 0.0° |
| N3 | C16 | C15 | C5 | 180.0° | 179.7° |
| N3 | C16 | C1 | C2 | 180.0° | 180.0° |
| C16 | N3 | O4 | H2 | 180.0° | 179.9° |
| C8 | C9 | N2 | C10 | 114.7° | 0.4° |
| C9 | C8 | N1 | C14 | 119.1° | 118.1° |
| C9 | C8 | N1 | H10 | 122.7° | 123.6° |
| C9 | C8 | N1 | C7 | 101.5° | 103.4° |
| C9 | C8 | C14 | H10 | 124.6° | 123.6° |
| C8 | C9 | N2 | C13 | 65.8° | 180.0° |
| C9 | C8 | C14 | O1 | 98.3° | 94.7° |
| C9 | C8 | C14 | H8 | 20.8° | 147.3° |
| C9 | C8 | C14 | H9 | 142.6° | 23.3° |
| C9 | N2 | C10 | C13 | 179.6° | 179.7° |
| C9 | N2 | C10 | C11 | 163.6° | 155.9° |
| N2 | C9 | C8 | N1 | 126.4° | 167.5° |
| N2 | C9 | C8 | C14 | 13.9° | 80.0° |
| C9 | N2 | C13 | C12 | 158.7° | 179.0° |
| N2 | C9 | C8 | H10 | 110.4° | 43.7° |
| C9 | N2 | C13 | H13 | 39.6° | 59.6° |
| C9 | N2 | C13 | H14 | 82.2° | 61.5° |
| C9 | N2 | C10 | H19 | 77.4° | 85.2° |
| C9 | N2 | C10 | H20 | 44.5° | 37.1° |
| S1 | C15 | C16 | C5 | 179.7° | 179.6° |
| S1 | C15 | C16 | C1 | 179.9° | 179.7° |
| C15 | S1 | C6 | C7 | 179.6° | 180.0° |
| C15 | S1 | C6 | N20 | 0.0° | 0.4° |
| S1 | C15 | C5 | N20 | 0.2° | 0.1° |
| S1 | C15 | C5 | C4 | 180.0° | 179.6° |
| C6 | S1 | C15 | C16 | 179.8° | 179.4° |
| S1 | C6 | C7 | N1 | 10.2° | 179.7° |
| C6 | S1 | C15 | C5 | 0.1° | 0.3° |
| S1 | C6 | C7 | N20 | 179.5° | 179.5° |
| S1 | C6 | C7 | O1 | 171.9° | 0.6° |
| S1 | C6 | N20 | C5 | 0.1° | 0.5° |
| C15 | C16 | C1 | C20 | 179.8° | 179.7° |
| C15 | C16 | C1 | C2 | 0.2° | 0.3° |
| C16 | C15 | C5 | N20 | 179.9° | 179.6° |
| C16 | C15 | C5 | C4 | 0.3° | 0.6° |
| C15 | C16 | N3 | H1 | 131.0° | 94.0° |
| C16 | C1 | C20 | C2 | 180.0° | 180.0° |
| C1 | C16 | C15 | C5 | 0.2° | 0.6° |
| C16 | C1 | C2 | C4 | 0.2° | 0.0° |
| C16 | C1 | C2 | C3 | 180.0° | 180.0° |
| C1 | C16 | N3 | H1 | 48.8° | 86.3° |
| C16 | C1 | C20 | H3 | 90.0° | 90.0° |
| C16 | C1 | C20 | H4 | 150.0° | 150.0° |
| C16 | C1 | C20 | H5 | 30.0° | 30.0° |
| N2 | C10 | C11 | H19 | 119.1° | 118.9° |
| N2 | C10 | C11 | H20 | 119.1° | 118.8° |
| N2 | C10 | C11 | C12 | 4.7° | 37.3° |
| C10 | N2 | C13 | C12 | 21.7° | 1.3° |
| C10 | N2 | C13 | H13 | 140.8° | 120.7° |
| C10 | N2 | C13 | H14 | 97.3° | 118.1° |
| N2 | C10 | C11 | H17 | 124.5° | 80.8° |
| N2 | C10 | C11 | H18 | 115.0° | 155.3° |
| N2 | C10 | H19 | H20 | 122.7° | 122.3° |
| C11 | C10 | N2 | C13 | 16.9° | 24.4° |
| C10 | C11 | C12 | H17 | 119.8° | 118.1° |
| C10 | C11 | C12 | H18 | 119.8° | 118.0° |
| C10 | C11 | C12 | C13 | 7.9° | 35.6° |
| C10 | C11 | C12 | H15 | 127.5° | 154.0° |
| C10 | C11 | C12 | H16 | 111.7° | 82.8° |
| C10 | C11 | H17 | H18 | 120.8° | 123.9° |
| C11 | C10 | H19 | H20 | 122.7° | 122.3° |
| N1 | C8 | C14 | H10 | 119.1° | 118.4° |
| C8 | N1 | C7 | C6 | 172.0° | 179.4° |
| C8 | N1 | C7 | O1 | 9.9° | 0.8° |
| N1 | C8 | C14 | O1 | 18.1° | 23.2° |
| N1 | C8 | C14 | H8 | 137.2° | 94.8° |
| N1 | C8 | C14 | H9 | 101.0° | 141.3° |
| C7 | N1 | C8 | C14 | 17.6° | 14.7° |
| N1 | C7 | C6 | O1 | 177.9° | 179.8° |
| N1 | C7 | C6 | N20 | 169.3° | 0.2° |
| N1 | C7 | O1 | C14 | 2.9° | 17.5° |
| C7 | N1 | C8 | H10 | 135.8° | 133.0° |
| C8 | C14 | O1 | C7 | 13.4° | 24.8° |
| C8 | C14 | O1 | H8 | 119.1° | 118.0° |
| C8 | C14 | O1 | H9 | 119.1° | 118.1° |
| C8 | C14 | H8 | H9 | 122.5° | 124.0° |
| N2 | C13 | C12 | C11 | 17.1° | 22.2° |
| N2 | C13 | C12 | H13 | 119.1° | 119.4° |
| N2 | C13 | C12 | H14 | 119.0° | 119.4° |
| N2 | C13 | H13 | H14 | 122.8° | 121.1° |
| N2 | C13 | C12 | H15 | 136.8° | 140.6° |
| N2 | C13 | C12 | H16 | 102.5° | 96.4° |
| C13 | N2 | C10 | H19 | 102.2° | 94.4° |
| C13 | N2 | C10 | H20 | 136.0° | 143.2° |
| C20 | C1 | C2 | C4 | 179.8° | 180.0° |
| C20 | C1 | C2 | C3 | 0.0° | 0.0° |
| C1 | C20 | H3 | H4 | 120.0° | 120.0° |
| C1 | C20 | H3 | H5 | 120.0° | 120.0° |
| C1 | C20 | H4 | H5 | 120.0° | 120.0° |
| C15 | C5 | N20 | C6 | 0.2° | 0.3° |
| C15 | C5 | N20 | C4 | 179.8° | 179.7° |
| C15 | C5 | C4 | C2 | 0.3° | 0.4° |
| C15 | C5 | C4 | H6 | 179.7° | 179.7° |
| C1 | C2 | C4 | C5 | 0.3° | 0.1° |
| C1 | C2 | C4 | C3 | 179.8° | 180.0° |
| C1 | C2 | C3 | F1 | 41.2° | 60.0° |
| C1 | C2 | C3 | F2 | 80.4° | 180.0° |
| C1 | C2 | C3 | F | 160.2° | 60.0° |
| C2 | C1 | C20 | H3 | 90.0° | 90.0° |
| C2 | C1 | C20 | H4 | 30.0° | 30.0° |
| C2 | C1 | C20 | H5 | 150.0° | 150.0° |
| C1 | C2 | C4 | H6 | 179.7° | 180.0° |
| C6 | C7 | O1 | C14 | 175.2° | 162.7° |
| C7 | C6 | N20 | C5 | 179.6° | 180.0° |
| O1 | C7 | C6 | N20 | 8.6° | 180.0° |
| C7 | O1 | C14 | H8 | 132.5° | 93.2° |
| C7 | O1 | C14 | H9 | 105.8° | 142.9° |
| C6 | N20 | C5 | C4 | 180.0° | 180.0° |
| C11 | C12 | C13 | H15 | 119.6° | 118.4° |
| C11 | C12 | C13 | H16 | 119.6° | 118.5° |
| C11 | C12 | C13 | H13 | 136.2° | 97.2° |
| C11 | C12 | C13 | H14 | 101.9° | 141.6° |
| C11 | C12 | H15 | H16 | 121.1° | 123.3° |
| C12 | C11 | H17 | H18 | 120.7° | 124.0° |
| C12 | C11 | C10 | H19 | 114.4° | 81.6° |
| C12 | C11 | C10 | H20 | 123.8° | 156.1° |
| C12 | C13 | H13 | H14 | 122.8° | 121.2° |
| C13 | C12 | H15 | H16 | 121.1° | 123.2° |
| C13 | C12 | C11 | H17 | 111.9° | 82.5° |
| C13 | C12 | C11 | H18 | 127.6° | 153.6° |
| O1 | C14 | H8 | H9 | 122.6° | 124.0° |
| O1 | C14 | C8 | H10 | 137.2° | 141.7° |
| N20 | C5 | C4 | C2 | 179.9° | 180.0° |
| N20 | C5 | C4 | H6 | 0.1° | 0.1° |
| C5 | C4 | C2 | H6 | 180.0° | 179.9° |
| C5 | C4 | C2 | C3 | 179.9° | 180.0° |
| C4 | C2 | C3 | F1 | 139.0° | 120.0° |
| C4 | C2 | C3 | F2 | 99.5° | 0.0° |
| C4 | C2 | C3 | F | 19.9° | 120.0° |
| C2 | C3 | F1 | F2 | 121.0° | 120.0° |
| C2 | C3 | F1 | F | 119.9° | 120.0° |
| C2 | C3 | F2 | F | 119.8° | 120.0° |
| C3 | C2 | C4 | H6 | 0.1° | 0.0° |
| F1 | C3 | F2 | F | 118.6° | 119.9° |
| H1 | N3 | O4 | H2 | 58.5° | 56.1° |
| H3 | C20 | H4 | H5 | 120.0° | 120.0° |
| H8 | C14 | C8 | H10 | 103.7° | 23.7° |
| H9 | C14 | C8 | H10 | 18.0° | 100.3° |
| H13 | C13 | C12 | H15 | 104.2° | 21.2° |
| H13 | C13 | C12 | H16 | 16.6° | 144.3° |
| H14 | C13 | C12 | H15 | 17.7° | 100.0° |
| H14 | C13 | C12 | H16 | 138.5° | 23.0° |
| H15 | C12 | C11 | H17 | 7.8° | 35.8° |
| H15 | C12 | C11 | H18 | 112.7° | 88.1° |
| H16 | C12 | C11 | H17 | 128.5° | 159.0° |
| H16 | C12 | C11 | H18 | 8.0° | 35.1° |
| H17 | C11 | C10 | H19 | 5.4° | 160.4° |
| H17 | C11 | C10 | H20 | 116.5° | 38.0° |
| H18 | C11 | C10 | H19 | 125.9° | 36.4° |
| H18 | C11 | C10 | H20 | 4.0° | 85.9° |
