R95
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C11 | doub | 1.36Å | 1.36Å | Aromatic |
| C10 | C9 | sing | 1.40Å | 1.42Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.40Å | 1.42Å | Aromatic |
| C8 | N4 | sing | 1.31Å | 1.33Å | Aromatic |
| C9 | C14 | sing | 1.42Å | 1.43Å | Aromatic |
| C12 | C13 | doub | 1.36Å | 1.37Å | Aromatic |
| N4 | C7 | doub | 1.32Å | 1.34Å | Aromatic |
| C13 | C14 | sing | 1.40Å | 1.42Å | Aromatic |
| C14 | C6 | doub | 1.41Å | 1.43Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | N3 | sing | 1.40Å | 1.42Å | |
| N3 | C5 | sing | 1.35Å | 1.36Å | |
| O | S | doub | 1.42Å | 1.42Å | |
| C5 | C4 | sing | 1.51Å | 1.53Å | |
| C5 | O2 | doub | 1.21Å | 1.23Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C3 | N2 | sing | 1.47Å | 1.47Å | |
| C4 | C15 | sing | 1.51Å | 1.52Å | |
| N1 | C2 | trip | 1.14Å | 1.14Å | |
| S | N2 | sing | 1.66Å | 1.60Å | |
| S | O1 | doub | 1.42Å | 1.42Å | |
| S | N | sing | 1.66Å | 1.60Å | |
| N2 | C21 | sing | 1.47Å | 1.47Å | |
| C2 | C1 | sing | 1.47Å | 1.47Å | |
| C15 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C15 | C20 | sing | 1.38Å | 1.41Å | Aromatic |
| C1 | N | sing | 1.47Å | 1.48Å | |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| N | C | sing | 1.47Å | 1.47Å | |
| C21 | C20 | sing | 1.51Å | 1.51Å | |
| C20 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | CL | sing | 1.74Å | 1.75Å | |
| C17 | C18 | doub | 1.38Å | 1.37Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C21 | H7 | sing | 1.09Å | 1.10Å | |
| C21 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å | |
| C18 | H10 | sing | 1.08Å | 1.08Å | |
| C19 | H11 | sing | 1.08Å | 1.08Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| C | H15 | sing | 1.09Å | 1.10Å | |
| C | H16 | sing | 1.09Å | 1.10Å | |
| C3 | H17 | sing | 1.09Å | 1.10Å | |
| C3 | H18 | sing | 1.09Å | 1.10Å | |
| C12 | H19 | sing | 1.08Å | 1.08Å | |
| C11 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C10 | C9 | 120.6° | 119.5° |
| C10 | C11 | C12 | 120.7° | 121.1° |
| C11 | C10 | H5 | 119.7° | 120.2° |
| C10 | C11 | H20 | 119.6° | 119.4° |
| C10 | C9 | C8 | 123.1° | 122.0° |
| C10 | C9 | C14 | 119.1° | 119.3° |
| C9 | C10 | H5 | 119.7° | 120.3° |
| C11 | C12 | C13 | 120.7° | 121.0° |
| C11 | C12 | H19 | 119.7° | 119.5° |
| C12 | C11 | H20 | 119.7° | 119.5° |
| C9 | C8 | N4 | 124.1° | 120.2° |
| C8 | C9 | C14 | 117.8° | 118.7° |
| C9 | C8 | H4 | 118.0° | 119.9° |
| C8 | N4 | C7 | 117.5° | 122.9° |
| N4 | C8 | H4 | 117.9° | 119.9° |
| C9 | C14 | C13 | 118.0° | 119.7° |
| C9 | C14 | C6 | 118.1° | 118.2° |
| C12 | C13 | C14 | 120.9° | 119.5° |
| C12 | C13 | H6 | 119.5° | 120.2° |
| C13 | C12 | H19 | 119.7° | 119.5° |
| N4 | C7 | C6 | 125.3° | 121.6° |
| N4 | C7 | H3 | 117.3° | 119.2° |
| C13 | C14 | C6 | 123.8° | 122.2° |
| C14 | C13 | H6 | 119.5° | 120.3° |
| C14 | C6 | C7 | 117.1° | 118.5° |
| C14 | C6 | N3 | 119.2° | 120.8° |
| C7 | C6 | N3 | 123.5° | 120.8° |
| C6 | C7 | H3 | 117.4° | 119.2° |
| C6 | N3 | C5 | 127.8° | 120.0° |
| C6 | N3 | H1 | 116.1° | 120.0° |
| N3 | C5 | C4 | 114.9° | 120.0° |
| N3 | C5 | O2 | 123.1° | 120.0° |
| C5 | N3 | H1 | 116.1° | 120.0° |
| O | S | N2 | 107.9° | 106.4° |
| O | S | O1 | 120.6° | 123.2° |
| O | S | N | 108.9° | 106.4° |
| C4 | C5 | O2 | 122.0° | 120.0° |
| C5 | C4 | C3 | 109.1° | 109.1° |
| C5 | C4 | C15 | 108.3° | 109.2° |
| C5 | C4 | H2 | 109.5° | 109.2° |
| C4 | C3 | N2 | 107.8° | 107.9° |
| C3 | C4 | C15 | 110.6° | 110.9° |
| C3 | C4 | H2 | 109.6° | 109.2° |
| C4 | C3 | H17 | 109.9° | 109.8° |
| C4 | C3 | H18 | 109.9° | 109.8° |
| C3 | N2 | S | 119.0° | 121.3° |
| C3 | N2 | C21 | 114.1° | 117.4° |
| N2 | C3 | H17 | 109.9° | 109.8° |
| N2 | C3 | H18 | 109.9° | 109.7° |
| C4 | C15 | C16 | 120.7° | 117.6° |
| C4 | C15 | C20 | 119.9° | 122.9° |
| C15 | C4 | H2 | 109.7° | 109.3° |
| N1 | C2 | C1 | 177.5° | 180.0° |
| N2 | S | O1 | 107.5° | 106.4° |
| N2 | S | N | 102.2° | 107.2° |
| S | N2 | C21 | 118.5° | 121.4° |
| O1 | S | N | 108.2° | 106.4° |
| S | N | C1 | 120.2° | 120.0° |
| S | N | C | 118.6° | 120.0° |
| N2 | C21 | C20 | 110.9° | 109.7° |
| N2 | C21 | H7 | 109.1° | 109.4° |
| N2 | C21 | H8 | 109.1° | 109.4° |
| C2 | C1 | N | 111.7° | 109.5° |
| C2 | C1 | H12 | 108.9° | 109.5° |
| C2 | C1 | H13 | 108.9° | 109.5° |
| C16 | C15 | C20 | 119.3° | 119.5° |
| C15 | C16 | C17 | 119.7° | 120.6° |
| C15 | C16 | H9 | 120.2° | 119.7° |
| C15 | C20 | C21 | 122.5° | 122.3° |
| C15 | C20 | C19 | 119.1° | 119.9° |
| C1 | N | C | 117.1° | 120.0° |
| N | C1 | H12 | 108.9° | 109.5° |
| N | C1 | H13 | 108.9° | 109.4° |
| C16 | C17 | CL | 119.3° | 120.1° |
| C16 | C17 | C18 | 121.5° | 119.8° |
| C17 | C16 | H9 | 120.2° | 119.7° |
| N | C | H14 | 109.5° | 109.5° |
| N | C | H15 | 109.5° | 109.5° |
| N | C | H16 | 109.5° | 109.4° |
| C21 | C20 | C19 | 118.4° | 117.8° |
| C20 | C21 | H7 | 109.1° | 109.4° |
| C20 | C21 | H8 | 109.1° | 109.5° |
| C20 | C19 | C18 | 121.2° | 120.5° |
| C20 | C19 | H11 | 119.4° | 119.8° |
| CL | C17 | C18 | 119.2° | 120.1° |
| C17 | C18 | C19 | 119.0° | 119.7° |
| C17 | C18 | H10 | 120.5° | 120.1° |
| C19 | C18 | H10 | 120.5° | 120.2° |
| C18 | C19 | H11 | 119.4° | 119.7° |
| H7 | C21 | H8 | 109.5° | 109.4° |
| H12 | C1 | H13 | 109.5° | 109.4° |
| H14 | C | H15 | 109.5° | 109.5° |
| H14 | C | H16 | 109.5° | 109.5° |
| H15 | C | H16 | 109.4° | 109.4° |
| H17 | C3 | H18 | 109.5° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C10 | C9 | H5 | 180.0° | 180.0° |
| C10 | C11 | C12 | H20 | 180.0° | 180.0° |
| C11 | C10 | C9 | C8 | 178.7° | 180.0° |
| C11 | C10 | C9 | C14 | 1.1° | 0.3° |
| C10 | C11 | C12 | C13 | 0.3° | 0.3° |
| C10 | C11 | C12 | H19 | 179.7° | 179.9° |
| C9 | C10 | C11 | C12 | 0.2° | 0.0° |
| C10 | C9 | C8 | C14 | 179.8° | 179.7° |
| C10 | C9 | C8 | N4 | 179.3° | 180.0° |
| C10 | C9 | C14 | C13 | 1.4° | 0.3° |
| C10 | C9 | C14 | C6 | 178.0° | 179.8° |
| C10 | C9 | C8 | H4 | 0.6° | 0.1° |
| C9 | C10 | C11 | H20 | 179.8° | 180.0° |
| C11 | C12 | C13 | H19 | 180.0° | 179.8° |
| C11 | C12 | C13 | C14 | 0.1° | 0.2° |
| C12 | C11 | C10 | H5 | 179.8° | 179.9° |
| C11 | C12 | C13 | H6 | 179.9° | 179.7° |
| C9 | C8 | N4 | H4 | 180.0° | 179.9° |
| C9 | C8 | N4 | C7 | 0.7° | 0.3° |
| C8 | C9 | C14 | C13 | 178.4° | 180.0° |
| C8 | C9 | C14 | C6 | 2.1° | 0.1° |
| C8 | C9 | C10 | H5 | 1.2° | 0.1° |
| N4 | C8 | C9 | C14 | 0.8° | 0.3° |
| C8 | N4 | C7 | C6 | 0.8° | 0.0° |
| C8 | N4 | C7 | H3 | 179.2° | 180.0° |
| C9 | C14 | C13 | C12 | 0.9° | 0.1° |
| C9 | C14 | C13 | C6 | 179.4° | 179.9° |
| C9 | C14 | C6 | C7 | 2.0° | 0.2° |
| C9 | C14 | C6 | N3 | 172.7° | 180.0° |
| C14 | C9 | C8 | H4 | 179.2° | 179.7° |
| C14 | C9 | C10 | H5 | 178.9° | 179.8° |
| C9 | C14 | C13 | H6 | 179.1° | 180.0° |
| C12 | C13 | C14 | H6 | 180.0° | 179.9° |
| C12 | C13 | C14 | C6 | 178.5° | 180.0° |
| C13 | C12 | C11 | H20 | 179.7° | 179.7° |
| N4 | C7 | C6 | C14 | 0.6° | 0.2° |
| N4 | C7 | C6 | H3 | 180.0° | 180.0° |
| N4 | C7 | C6 | N3 | 173.9° | 180.0° |
| C7 | N4 | C8 | H4 | 179.3° | 179.8° |
| C13 | C14 | C6 | C7 | 178.6° | 179.7° |
| C13 | C14 | C6 | N3 | 6.7° | 0.0° |
| C14 | C13 | C12 | H19 | 179.9° | 180.0° |
| C14 | C6 | C7 | N3 | 174.5° | 179.8° |
| C14 | C6 | N3 | C5 | 101.5° | 156.6° |
| C14 | C6 | N3 | H1 | 78.5° | 23.7° |
| C14 | C6 | C7 | H3 | 179.4° | 179.7° |
| C6 | C14 | C13 | H6 | 1.5° | 0.1° |
| C7 | C6 | N3 | C5 | 72.9° | 23.7° |
| C7 | C6 | N3 | H1 | 107.1° | 156.0° |
| C6 | N3 | C5 | H1 | 180.0° | 179.7° |
| C6 | N3 | C5 | C4 | 178.1° | 174.2° |
| C6 | N3 | C5 | O2 | 1.9° | 5.8° |
| N3 | C6 | C7 | H3 | 6.1° | 0.0° |
| N3 | C5 | C4 | O2 | 179.9° | 180.0° |
| N3 | C5 | C4 | C3 | 80.5° | 82.7° |
| N3 | C5 | C4 | C15 | 159.0° | 156.0° |
| N3 | C5 | C4 | H2 | 39.4° | 36.5° |
| O | S | N2 | C3 | 31.1° | 15.9° |
| O | S | N2 | O1 | 131.5° | 133.0° |
| O | S | N2 | N | 114.7° | 113.5° |
| O | S | O1 | N | 126.2° | 123.0° |
| O | S | N2 | C21 | 177.6° | 164.2° |
| O | S | N | C1 | 49.5° | 161.9° |
| O | S | N | C | 107.2° | 18.1° |
| C5 | C4 | C3 | C15 | 119.0° | 120.3° |
| C5 | C4 | C3 | H2 | 119.9° | 119.3° |
| C5 | C4 | C3 | N2 | 65.6° | 72.9° |
| C5 | C4 | C15 | H2 | 119.5° | 119.4° |
| C5 | C4 | C15 | C16 | 83.4° | 79.7° |
| C5 | C4 | C15 | C20 | 93.4° | 100.2° |
| C4 | C5 | N3 | H1 | 1.9° | 6.1° |
| C5 | C4 | C3 | H17 | 54.1° | 46.8° |
| C5 | C4 | C3 | H18 | 174.7° | 167.6° |
| O2 | C5 | C4 | C3 | 99.4° | 97.3° |
| O2 | C5 | C4 | C15 | 21.0° | 24.0° |
| O2 | C5 | N3 | H1 | 178.1° | 173.9° |
| O2 | C5 | C4 | H2 | 140.7° | 143.5° |
| C4 | C3 | N2 | H17 | 119.8° | 119.6° |
| C4 | C3 | N2 | H18 | 119.7° | 119.6° |
| C3 | C4 | C15 | H2 | 121.0° | 120.4° |
| C4 | C3 | N2 | S | 144.7° | 115.8° |
| C4 | C3 | N2 | C21 | 67.4° | 64.2° |
| C3 | C4 | C15 | C16 | 157.1° | 160.0° |
| C3 | C4 | C15 | C20 | 26.1° | 20.1° |
| C4 | C3 | H17 | H18 | 120.7° | 120.8° |
| N2 | C3 | C4 | C15 | 53.4° | 47.4° |
| C3 | N2 | S | C21 | 146.5° | 179.9° |
| C3 | N2 | S | O1 | 100.4° | 148.8° |
| C3 | N2 | S | N | 145.8° | 97.7° |
| C3 | N2 | C21 | C20 | 46.7° | 44.4° |
| N2 | C3 | C4 | H2 | 174.5° | 167.8° |
| C3 | N2 | C21 | H7 | 167.0° | 75.7° |
| C3 | N2 | C21 | H8 | 73.5° | 164.4° |
| N2 | C3 | H17 | H18 | 120.8° | 120.7° |
| C4 | C15 | C16 | C20 | 176.8° | 179.9° |
| C4 | C15 | C16 | C17 | 174.5° | 179.5° |
| C4 | C15 | C20 | C21 | 7.3° | 1.4° |
| C4 | C15 | C20 | C19 | 174.3° | 179.3° |
| C4 | C15 | C16 | H9 | 5.5° | 0.6° |
| C15 | C4 | C3 | H17 | 173.2° | 167.1° |
| C15 | C4 | C3 | H18 | 66.3° | 72.1° |
| N1 | C2 | C1 | N | 163.4° | 130.0° |
| N1 | C2 | C1 | H12 | 76.3° | 110.0° |
| N1 | C2 | C1 | H13 | 43.1° | 10.0° |
| N2 | S | O1 | N | 109.7° | 114.0° |
| N2 | S | N | C1 | 64.5° | 84.6° |
| N2 | S | N | C | 138.8° | 95.5° |
| S | N2 | C21 | C20 | 165.2° | 135.6° |
| S | N2 | C21 | H7 | 45.0° | 104.4° |
| S | N2 | C21 | H8 | 74.6° | 15.5° |
| S | N2 | C3 | H17 | 25.0° | 3.9° |
| S | N2 | C3 | H18 | 95.5° | 124.7° |
| O1 | S | N2 | C21 | 46.1° | 31.2° |
| O1 | S | N | C1 | 177.8° | 28.9° |
| O1 | S | N | C | 25.5° | 151.1° |
| N | S | N2 | C21 | 67.8° | 82.2° |
| S | N | C1 | C2 | 116.1° | 95.0° |
| S | N | C1 | C | 157.0° | 180.0° |
| S | N | C1 | H12 | 4.2° | 145.0° |
| S | N | C1 | H13 | 123.6° | 25.0° |
| S | N | C | H14 | 180.0° | 95.1° |
| S | N | C | H15 | 60.0° | 144.9° |
| S | N | C | H16 | 60.0° | 24.9° |
| N2 | C21 | C20 | C15 | 16.0° | 11.5° |
| N2 | C21 | C20 | H7 | 120.2° | 120.0° |
| N2 | C21 | C20 | H8 | 120.2° | 120.0° |
| N2 | C21 | C20 | C19 | 165.5° | 169.1° |
| N2 | C21 | H7 | H8 | 119.3° | 119.8° |
| C21 | N2 | C3 | H17 | 172.9° | 176.2° |
| C21 | N2 | C3 | H18 | 52.4° | 55.4° |
| C2 | C1 | N | H12 | 120.3° | 120.0° |
| C2 | C1 | N | H13 | 120.3° | 120.0° |
| C2 | C1 | N | C | 40.9° | 85.0° |
| C2 | C1 | H12 | H13 | 119.0° | 120.0° |
| C15 | C16 | C17 | H9 | 180.0° | 179.9° |
| C16 | C15 | C20 | C21 | 175.9° | 178.7° |
| C16 | C15 | C20 | C19 | 2.6° | 0.6° |
| C15 | C16 | C17 | CL | 179.5° | 179.9° |
| C15 | C16 | C17 | C18 | 0.0° | 0.1° |
| C16 | C15 | C4 | H2 | 36.1° | 39.7° |
| C20 | C15 | C16 | C17 | 2.3° | 0.4° |
| C15 | C20 | C21 | C19 | 178.4° | 179.4° |
| C15 | C20 | C19 | C18 | 0.5° | 0.5° |
| C20 | C15 | C4 | H2 | 147.1° | 140.4° |
| C15 | C20 | C21 | H7 | 136.3° | 108.5° |
| C15 | C20 | C21 | H8 | 104.2° | 131.5° |
| C20 | C15 | C16 | H9 | 177.7° | 179.5° |
| C15 | C20 | C19 | H11 | 179.4° | 179.5° |
| N | C1 | H12 | H13 | 119.0° | 120.0° |
| C1 | N | C | H14 | 22.6° | 84.9° |
| C1 | N | C | H15 | 97.4° | 35.1° |
| C1 | N | C | H16 | 142.6° | 155.1° |
| C16 | C17 | CL | C18 | 179.5° | 180.0° |
| C16 | C17 | C18 | C19 | 2.0° | 0.2° |
| C16 | C17 | C18 | H10 | 178.0° | 179.8° |
| C | N | C1 | H12 | 161.2° | 35.0° |
| C | N | C1 | H13 | 79.4° | 155.0° |
| N | C | H14 | H15 | 120.0° | 120.0° |
| N | C | H14 | H16 | 120.0° | 120.0° |
| N | C | H15 | H16 | 120.0° | 119.9° |
| C21 | C20 | C19 | C18 | 177.9° | 178.9° |
| C20 | C21 | H7 | H8 | 119.3° | 120.0° |
| C21 | C20 | C19 | H11 | 2.1° | 1.2° |
| C20 | C19 | C18 | C17 | 1.7° | 0.1° |
| C20 | C19 | C18 | H11 | 180.0° | 179.9° |
| C19 | C20 | C21 | H7 | 45.3° | 70.8° |
| C19 | C20 | C21 | H8 | 74.3° | 49.1° |
| C20 | C19 | C18 | H10 | 178.3° | 180.0° |
| CL | C17 | C18 | C19 | 177.5° | 179.8° |
| CL | C17 | C16 | H9 | 0.5° | 0.0° |
| CL | C17 | C18 | H10 | 2.5° | 0.3° |
| C17 | C18 | C19 | H10 | 180.0° | 180.0° |
| C18 | C17 | C16 | H9 | 180.0° | 180.0° |
| C17 | C18 | C19 | H11 | 178.3° | 179.9° |
| H2 | C4 | C3 | H17 | 65.8° | 72.5° |
| H2 | C4 | C3 | H18 | 54.7° | 48.3° |
| H5 | C10 | C11 | H20 | 0.2° | 0.1° |
| H6 | C13 | C12 | H19 | 0.0° | 0.1° |
| H10 | C18 | C19 | H11 | 1.7° | 0.1° |
| H14 | C | H15 | H16 | 120.0° | 120.0° |
| H19 | C12 | C11 | H20 | 0.3° | 0.1° |
