T71
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C | sing | 1.51Å | 1.51Å | |
| C2 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.51Å | 1.50Å | |
| C6 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| S | C6 | sing | 1.76Å | 1.77Å | |
| S | O | doub | 1.42Å | 1.43Å | |
| S | O1 | doub | 1.42Å | 1.43Å | |
| N | S | sing | 1.66Å | 1.64Å | |
| C8 | N | sing | 1.47Å | 1.47Å | |
| C9 | C8 | sing | 1.53Å | 1.51Å | |
| N1 | C9 | sing | 1.47Å | 1.47Å | |
| N1 | C10 | sing | 1.47Å | 1.46Å | |
| C10 | C11 | sing | 1.53Å | 1.50Å | |
| C11 | N | sing | 1.47Å | 1.47Å | |
| C12 | N1 | sing | 1.35Å | 1.35Å | |
| C12 | O2 | doub | 1.21Å | 1.22Å | |
| C13 | C12 | sing | 1.51Å | 1.50Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.08Å | 1.08Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H19 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C13 | H18 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 121.0° | 120.0° |
| C | C1 | C7 | 120.7° | 120.0° |
| C1 | C | H2 | 109.5° | 109.4° |
| C1 | C | H | 109.5° | 109.4° |
| C1 | C | H1 | 109.5° | 109.4° |
| C1 | C2 | C3 | 121.2° | 119.9° |
| C2 | C1 | C7 | 118.3° | 120.0° |
| C1 | C2 | H3 | 119.4° | 120.0° |
| C2 | C3 | C4 | 121.1° | 120.0° |
| C3 | C2 | H3 | 119.4° | 120.0° |
| C2 | C3 | H4 | 119.4° | 120.0° |
| C3 | C4 | C5 | 118.3° | 120.0° |
| C3 | C4 | C6 | 117.6° | 120.0° |
| C4 | C3 | H4 | 119.5° | 120.0° |
| C5 | C4 | C6 | 124.1° | 120.0° |
| C4 | C5 | H7 | 109.5° | 109.5° |
| C4 | C5 | H6 | 109.4° | 109.5° |
| C4 | C5 | H5 | 109.5° | 109.4° |
| C4 | C6 | C7 | 120.9° | 120.0° |
| C4 | C6 | S | 120.1° | 120.0° |
| C6 | C7 | C1 | 120.9° | 120.0° |
| C7 | C6 | S | 119.0° | 120.0° |
| C6 | C7 | H8 | 119.5° | 120.0° |
| C1 | C7 | H8 | 119.6° | 120.0° |
| C6 | S | O | 108.1° | 106.4° |
| C6 | S | O1 | 108.2° | 106.4° |
| C6 | S | N | 105.6° | 107.2° |
| O | S | O1 | 119.7° | 123.1° |
| O | S | N | 107.6° | 106.4° |
| O1 | S | N | 106.9° | 106.4° |
| S | N | C8 | 119.0° | 120.6° |
| S | N | C11 | 117.1° | 120.6° |
| N | C8 | C9 | 108.6° | 108.6° |
| C8 | N | C11 | 111.6° | 118.8° |
| N | C8 | H10 | 109.7° | 109.6° |
| N | C8 | H9 | 109.7° | 109.6° |
| C8 | C9 | N1 | 111.6° | 108.7° |
| C9 | C8 | H10 | 109.7° | 109.7° |
| C9 | C8 | H9 | 109.7° | 109.8° |
| C8 | C9 | H12 | 109.0° | 109.7° |
| C8 | C9 | H11 | 109.0° | 109.6° |
| C9 | N1 | C10 | 113.2° | 118.8° |
| C9 | N1 | C12 | 125.3° | 120.6° |
| N1 | C9 | H12 | 108.9° | 109.6° |
| N1 | C9 | H11 | 108.9° | 109.6° |
| N1 | C10 | C11 | 110.0° | 108.6° |
| C10 | N1 | C12 | 121.5° | 120.6° |
| N1 | C10 | H14 | 109.3° | 109.6° |
| N1 | C10 | H13 | 109.3° | 109.6° |
| C10 | C11 | N | 107.8° | 108.6° |
| C11 | C10 | H14 | 109.4° | 109.6° |
| C11 | C10 | H13 | 109.4° | 109.6° |
| C10 | C11 | H16 | 109.9° | 109.6° |
| C10 | C11 | H15 | 109.9° | 109.6° |
| N | C11 | H16 | 109.9° | 109.6° |
| N | C11 | H15 | 109.9° | 109.6° |
| N1 | C12 | O2 | 122.6° | 120.0° |
| N1 | C12 | C13 | 117.7° | 120.0° |
| O2 | C12 | C13 | 119.7° | 120.0° |
| C12 | C13 | H19 | 109.5° | 109.5° |
| C12 | C13 | H17 | 109.5° | 109.5° |
| C12 | C13 | H18 | 109.5° | 109.5° |
| H7 | C5 | H6 | 109.5° | 109.5° |
| H7 | C5 | H5 | 109.5° | 109.5° |
| H6 | C5 | H5 | 109.5° | 109.4° |
| H10 | C8 | H9 | 109.5° | 109.6° |
| H14 | C10 | H13 | 109.5° | 109.7° |
| H19 | C13 | H17 | 109.4° | 109.5° |
| H19 | C13 | H18 | 109.5° | 109.4° |
| H17 | C13 | H18 | 109.5° | 109.5° |
| H2 | C | H | 109.4° | 109.5° |
| H2 | C | H1 | 109.5° | 109.5° |
| H | C | H1 | 109.5° | 109.5° |
| H16 | C11 | H15 | 109.5° | 109.8° |
| H12 | C9 | H11 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | C7 | 179.8° | 180.0° |
| C | C1 | C2 | C3 | 180.0° | 180.0° |
| C | C1 | C7 | C6 | 179.5° | 180.0° |
| C | C1 | C7 | H8 | 0.5° | 0.0° |
| C1 | C | H2 | H | 120.0° | 120.0° |
| C1 | C | H2 | H1 | 120.0° | 120.0° |
| C1 | C | H | H1 | 120.0° | 119.9° |
| C | C1 | C2 | H3 | 0.0° | 0.0° |
| C1 | C2 | C3 | H3 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.1° |
| C2 | C1 | C7 | C6 | 0.6° | 0.0° |
| C2 | C1 | C7 | H8 | 179.4° | 180.0° |
| C2 | C1 | C | H2 | 90.1° | 90.0° |
| C2 | C1 | C | H | 149.9° | 30.0° |
| C2 | C1 | C | H1 | 29.9° | 150.0° |
| C1 | C2 | C3 | H4 | 179.9° | 179.8° |
| C2 | C3 | C4 | H4 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 179.8° | 179.7° |
| C2 | C3 | C4 | C6 | 0.4° | 0.2° |
| C3 | C2 | C1 | C7 | 0.2° | 0.1° |
| C3 | C4 | C5 | C6 | 179.8° | 179.6° |
| C3 | C4 | C6 | C7 | 0.9° | 0.2° |
| C3 | C4 | C6 | S | 179.4° | 179.9° |
| C3 | C4 | C5 | H7 | 90.1° | 95.9° |
| C3 | C4 | C5 | H6 | 149.9° | 144.0° |
| C3 | C4 | C5 | H5 | 29.9° | 24.1° |
| C4 | C3 | C2 | H3 | 179.9° | 179.9° |
| C5 | C4 | C6 | C7 | 179.3° | 179.7° |
| C5 | C4 | C6 | S | 0.8° | 0.3° |
| C4 | C5 | H7 | H6 | 120.0° | 120.0° |
| C4 | C5 | H7 | H5 | 120.0° | 120.0° |
| C4 | C5 | H6 | H5 | 120.0° | 119.9° |
| C5 | C4 | C3 | H4 | 0.2° | 0.2° |
| C4 | C6 | C7 | S | 178.6° | 180.0° |
| C4 | C6 | C7 | C1 | 1.0° | 0.1° |
| C4 | C6 | S | O | 56.2° | 177.0° |
| C4 | C6 | S | O1 | 172.8° | 50.1° |
| C4 | C6 | S | N | 58.7° | 63.5° |
| C6 | C4 | C5 | H7 | 90.1° | 83.6° |
| C6 | C4 | C5 | H6 | 29.9° | 36.4° |
| C6 | C4 | C5 | H5 | 149.9° | 156.3° |
| C4 | C6 | C7 | H8 | 179.0° | 179.9° |
| C6 | C4 | C3 | H4 | 179.6° | 179.8° |
| C6 | C7 | C1 | H8 | 180.0° | 180.0° |
| C7 | C6 | S | O | 125.2° | 3.0° |
| C7 | C6 | S | O1 | 5.7° | 129.9° |
| C7 | C6 | S | N | 119.9° | 116.6° |
| C1 | C7 | C6 | S | 179.6° | 180.0° |
| C7 | C1 | C | H2 | 90.1° | 90.0° |
| C7 | C1 | C | H | 29.9° | 149.9° |
| C7 | C1 | C | H1 | 149.9° | 30.0° |
| C7 | C1 | C2 | H3 | 179.8° | 180.0° |
| C6 | S | O | O1 | 124.3° | 122.9° |
| C6 | S | O | N | 113.6° | 114.1° |
| C6 | S | O1 | N | 113.3° | 114.1° |
| C6 | S | N | C8 | 150.2° | 83.8° |
| C6 | S | N | C11 | 70.5° | 96.3° |
| S | C6 | C7 | H8 | 0.4° | 0.0° |
| O | S | O1 | N | 122.5° | 123.0° |
| O | S | N | C8 | 35.0° | 29.8° |
| O | S | N | C11 | 174.2° | 150.2° |
| O1 | S | N | C8 | 94.8° | 162.7° |
| O1 | S | N | C11 | 44.5° | 17.3° |
| S | N | C8 | C11 | 141.3° | 180.0° |
| S | N | C8 | C9 | 158.5° | 124.7° |
| S | N | C11 | C10 | 154.7° | 124.8° |
| S | N | C8 | H10 | 81.7° | 115.5° |
| S | N | C8 | H9 | 38.6° | 4.8° |
| S | N | C11 | H16 | 85.6° | 115.5° |
| S | N | C11 | H15 | 35.0° | 5.1° |
| N | C8 | C9 | H10 | 119.9° | 119.7° |
| N | C8 | C9 | H9 | 119.9° | 119.8° |
| N | C8 | C9 | N1 | 53.4° | 49.4° |
| C8 | N | C11 | C10 | 63.1° | 55.2° |
| N | C8 | H10 | H9 | 120.4° | 120.3° |
| C8 | N | C11 | H16 | 56.6° | 64.5° |
| C8 | N | C11 | H15 | 177.1° | 174.9° |
| N | C8 | C9 | H12 | 173.7° | 70.4° |
| N | C8 | C9 | H11 | 66.9° | 169.2° |
| C8 | C9 | N1 | H12 | 120.3° | 119.8° |
| C8 | C9 | N1 | H11 | 120.3° | 119.8° |
| C8 | C9 | N1 | C10 | 52.9° | 55.2° |
| C9 | C8 | N | C11 | 60.2° | 55.3° |
| C8 | C9 | N1 | C12 | 128.3° | 124.5° |
| C9 | C8 | H10 | H9 | 120.4° | 120.5° |
| C8 | C9 | H12 | H11 | 119.1° | 120.4° |
| C9 | N1 | C10 | C12 | 178.9° | 179.7° |
| C9 | N1 | C10 | C11 | 55.4° | 55.2° |
| C9 | N1 | C12 | O2 | 179.8° | 0.0° |
| C9 | N1 | C12 | C13 | 1.4° | 180.0° |
| N1 | C9 | C8 | H10 | 66.5° | 70.3° |
| N1 | C9 | C8 | H9 | 173.3° | 169.3° |
| C9 | N1 | C10 | H14 | 175.5° | 175.0° |
| C9 | N1 | C10 | H13 | 64.7° | 64.5° |
| N1 | C9 | H12 | H11 | 119.0° | 120.4° |
| N1 | C10 | C11 | H14 | 120.1° | 119.8° |
| N1 | C10 | C11 | H13 | 120.1° | 119.7° |
| N1 | C10 | C11 | N | 58.9° | 49.4° |
| C10 | N1 | C12 | O2 | 1.1° | 179.7° |
| C10 | N1 | C12 | C13 | 177.3° | 0.3° |
| N1 | C10 | H14 | H13 | 119.8° | 120.4° |
| N1 | C10 | C11 | H16 | 60.9° | 70.4° |
| N1 | C10 | C11 | H15 | 178.6° | 169.1° |
| C10 | N1 | C9 | H12 | 173.2° | 64.6° |
| C10 | N1 | C9 | H11 | 67.4° | 175.0° |
| C10 | C11 | N | H16 | 119.7° | 119.7° |
| C10 | C11 | N | H15 | 119.8° | 119.7° |
| C11 | C10 | N1 | C12 | 125.7° | 124.5° |
| C11 | C10 | H14 | H13 | 119.8° | 120.4° |
| C10 | C11 | H16 | H15 | 120.8° | 120.4° |
| C11 | N | C8 | H10 | 59.7° | 64.5° |
| C11 | N | C8 | H9 | 180.0° | 175.2° |
| N | C11 | C10 | H14 | 178.9° | 169.2° |
| N | C11 | C10 | H13 | 61.2° | 70.3° |
| N | C11 | H16 | H15 | 120.8° | 120.5° |
| N1 | C12 | O2 | C13 | 178.4° | 179.9° |
| C12 | N1 | C10 | H14 | 5.6° | 4.7° |
| C12 | N1 | C10 | H13 | 114.2° | 115.8° |
| N1 | C12 | C13 | H19 | 178.5° | 89.9° |
| N1 | C12 | C13 | H17 | 61.5° | 150.0° |
| N1 | C12 | C13 | H18 | 58.4° | 30.0° |
| C12 | N1 | C9 | H12 | 8.0° | 115.7° |
| C12 | N1 | C9 | H11 | 111.4° | 4.7° |
| O2 | C12 | C13 | H19 | 0.0° | 90.0° |
| O2 | C12 | C13 | H17 | 120.0° | 30.0° |
| O2 | C12 | C13 | H18 | 120.0° | 150.0° |
| C12 | C13 | H19 | H17 | 120.0° | 120.0° |
| C12 | C13 | H19 | H18 | 120.0° | 120.0° |
| C12 | C13 | H17 | H18 | 120.0° | 120.0° |
| H7 | C5 | H6 | H5 | 120.0° | 120.0° |
| H10 | C8 | C9 | H12 | 53.8° | 169.9° |
| H10 | C8 | C9 | H11 | 173.2° | 49.4° |
| H9 | C8 | C9 | H12 | 66.4° | 49.5° |
| H9 | C8 | C9 | H11 | 53.0° | 71.0° |
| H14 | C10 | C11 | H16 | 59.2° | 49.4° |
| H14 | C10 | C11 | H15 | 61.3° | 71.1° |
| H13 | C10 | C11 | H16 | 179.1° | 169.9° |
| H13 | C10 | C11 | H15 | 58.5° | 49.4° |
| H19 | C13 | H17 | H18 | 120.0° | 120.0° |
| H2 | C | H | H1 | 120.0° | 120.1° |
| H3 | C2 | C3 | H4 | 0.1° | 0.2° |
