T81
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C | sing | 1.51Å | 1.52Å | |
| C1 | O | doub | 1.21Å | 1.23Å | |
| N | C1 | sing | 1.35Å | 1.35Å | |
| C2 | N | sing | 1.47Å | 1.46Å | |
| C3 | C2 | sing | 1.53Å | 1.51Å | |
| N1 | C3 | sing | 1.47Å | 1.47Å | |
| C4 | N1 | sing | 1.47Å | 1.48Å | |
| C5 | C4 | sing | 1.51Å | 1.50Å | |
| C6 | C5 | doub | 1.33Å | 1.40Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.41Å | Aromatic |
| C8 | C7 | doub | 1.33Å | 1.41Å | Aromatic |
| BR | C8 | sing | 1.89Å | 1.87Å | |
| C8 | S | sing | 1.76Å | 1.71Å | Aromatic |
| S | C5 | sing | 1.76Å | 1.73Å | Aromatic |
| N1 | C9 | sing | 1.47Å | 1.47Å | |
| C9 | C10 | sing | 1.53Å | 1.51Å | |
| C10 | N | sing | 1.47Å | 1.46Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.08Å | 1.08Å | |
| C7 | H10 | sing | 1.08Å | 1.08Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| 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 | O | 119.7° | 120.0° |
| C | C1 | N | 119.3° | 120.0° |
| C1 | C | H | 109.5° | 109.5° |
| C1 | C | H2 | 109.5° | 109.5° |
| C1 | C | H1 | 109.5° | 109.4° |
| O | C1 | N | 121.0° | 120.0° |
| C1 | N | C2 | 126.8° | 120.9° |
| C1 | N | C10 | 122.4° | 120.9° |
| N | C2 | C3 | 109.8° | 108.5° |
| C2 | N | C10 | 110.7° | 118.2° |
| N | C2 | H4 | 109.4° | 109.6° |
| N | C2 | H3 | 109.4° | 109.6° |
| C2 | C3 | N1 | 111.5° | 109.4° |
| C3 | C2 | H4 | 109.4° | 109.6° |
| C3 | C2 | H3 | 109.4° | 109.8° |
| C2 | C3 | H6 | 109.0° | 109.5° |
| C2 | C3 | H5 | 109.0° | 109.5° |
| C3 | N1 | C4 | 110.7° | 111.0° |
| C3 | N1 | C9 | 109.0° | 111.2° |
| N1 | C3 | H6 | 109.0° | 109.5° |
| N1 | C3 | H5 | 109.0° | 109.5° |
| N1 | C4 | C5 | 113.9° | 109.5° |
| C4 | N1 | C9 | 111.7° | 111.0° |
| N1 | C4 | H8 | 108.4° | 109.5° |
| N1 | C4 | H7 | 108.4° | 109.5° |
| C4 | C5 | C6 | 127.0° | 125.2° |
| C4 | C5 | S | 122.1° | 125.2° |
| C5 | C4 | H8 | 108.4° | 109.5° |
| C5 | C4 | H7 | 108.3° | 109.5° |
| C5 | C6 | C7 | 113.0° | 114.9° |
| C6 | C5 | S | 110.9° | 109.6° |
| C5 | C6 | H9 | 123.5° | 122.5° |
| C6 | C7 | C8 | 110.9° | 114.9° |
| C7 | C6 | H9 | 123.5° | 122.5° |
| C6 | C7 | H10 | 124.6° | 122.6° |
| C7 | C8 | BR | 127.6° | 125.2° |
| C7 | C8 | S | 112.2° | 109.6° |
| C8 | C7 | H10 | 124.6° | 122.5° |
| BR | C8 | S | 120.1° | 125.2° |
| C8 | S | C5 | 91.8° | 91.0° |
| N1 | C9 | C10 | 111.3° | 109.3° |
| N1 | C9 | H12 | 109.0° | 109.5° |
| N1 | C9 | H11 | 109.0° | 109.4° |
| C9 | C10 | N | 109.5° | 108.5° |
| C9 | C10 | H14 | 109.5° | 109.6° |
| C9 | C10 | H13 | 109.5° | 109.8° |
| C10 | C9 | H12 | 109.0° | 109.5° |
| C10 | C9 | H11 | 109.0° | 109.5° |
| N | C10 | H14 | 109.5° | 109.6° |
| N | C10 | H13 | 109.5° | 109.6° |
| H8 | C4 | H7 | 109.5° | 109.5° |
| H14 | C10 | H13 | 109.5° | 109.7° |
| H | C | H2 | 109.5° | 109.5° |
| H | C | H1 | 109.4° | 109.5° |
| H2 | C | H1 | 109.5° | 109.5° |
| H4 | C2 | H3 | 109.5° | 109.6° |
| H6 | C3 | H5 | 109.5° | 109.5° |
| H12 | C9 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | O | N | 177.8° | 180.0° |
| C | C1 | N | C2 | 6.4° | 0.0° |
| C | C1 | N | C10 | 169.4° | 180.0° |
| C1 | C | H | H2 | 120.0° | 120.0° |
| C1 | C | H | H1 | 120.0° | 120.0° |
| C1 | C | H2 | H1 | 120.0° | 120.0° |
| O | C1 | N | C2 | 175.8° | 180.0° |
| O | C1 | N | C10 | 8.4° | 0.0° |
| O | C1 | C | H | 0.0° | 120.0° |
| O | C1 | C | H2 | 120.0° | 0.0° |
| O | C1 | C | H1 | 120.0° | 120.0° |
| C1 | N | C2 | C10 | 176.2° | 180.0° |
| C1 | N | C2 | C3 | 118.0° | 128.8° |
| C1 | N | C10 | C9 | 117.7° | 128.8° |
| C1 | N | C10 | H14 | 2.4° | 111.5° |
| C1 | N | C10 | H13 | 122.4° | 8.9° |
| N | C1 | C | H | 177.8° | 60.0° |
| N | C1 | C | H2 | 62.2° | 180.0° |
| N | C1 | C | H1 | 57.8° | 60.0° |
| C1 | N | C2 | H4 | 2.0° | 9.1° |
| C1 | N | C2 | H3 | 122.0° | 111.2° |
| N | C2 | C3 | H4 | 120.0° | 119.7° |
| N | C2 | C3 | H3 | 120.0° | 119.8° |
| N | C2 | C3 | N1 | 57.6° | 53.9° |
| C2 | N | C10 | C9 | 58.8° | 51.2° |
| C2 | N | C10 | H14 | 178.8° | 68.5° |
| C2 | N | C10 | H13 | 61.2° | 171.1° |
| N | C2 | H4 | H3 | 119.9° | 120.3° |
| N | C2 | C3 | H6 | 62.7° | 173.8° |
| N | C2 | C3 | H5 | 177.9° | 66.1° |
| C2 | C3 | N1 | H6 | 120.3° | 120.0° |
| C2 | C3 | N1 | H5 | 120.3° | 120.0° |
| C2 | C3 | N1 | C4 | 179.9° | 172.7° |
| C2 | C3 | N1 | C9 | 56.8° | 63.1° |
| C3 | C2 | N | C10 | 58.2° | 51.2° |
| C3 | C2 | H4 | H3 | 119.8° | 120.7° |
| C2 | C3 | H6 | H5 | 119.1° | 120.1° |
| C3 | N1 | C4 | C9 | 121.8° | 124.3° |
| C3 | N1 | C4 | C5 | 160.2° | 170.0° |
| C3 | N1 | C9 | C10 | 57.4° | 63.1° |
| C3 | N1 | C4 | H8 | 39.5° | 70.0° |
| C3 | N1 | C4 | H7 | 79.2° | 50.0° |
| N1 | C3 | C2 | H4 | 177.6° | 173.5° |
| N1 | C3 | C2 | H3 | 62.4° | 66.0° |
| N1 | C3 | H6 | H5 | 119.1° | 120.0° |
| C3 | N1 | C9 | H12 | 62.9° | 56.9° |
| C3 | N1 | C9 | H11 | 177.7° | 177.0° |
| N1 | C4 | C5 | H8 | 120.7° | 120.0° |
| N1 | C4 | C5 | H7 | 120.6° | 120.0° |
| N1 | C4 | C5 | C6 | 105.7° | 90.0° |
| N1 | C4 | C5 | S | 73.5° | 90.3° |
| C4 | N1 | C9 | C10 | 179.8° | 172.8° |
| N1 | C4 | H8 | H7 | 118.0° | 120.0° |
| C4 | N1 | C3 | H6 | 59.8° | 52.8° |
| C4 | N1 | C3 | H5 | 59.6° | 67.2° |
| C4 | N1 | C9 | H12 | 59.9° | 67.2° |
| C4 | N1 | C9 | H11 | 59.6° | 52.8° |
| C4 | C5 | C6 | S | 179.3° | 179.7° |
| C4 | C5 | C6 | C7 | 173.7° | 180.0° |
| C4 | C5 | S | C8 | 180.0° | 179.9° |
| C5 | C4 | N1 | C9 | 38.4° | 65.7° |
| C5 | C4 | H8 | H7 | 118.0° | 120.0° |
| C4 | C5 | C6 | H9 | 6.3° | 0.0° |
| C5 | C6 | C7 | H9 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 11.4° | 0.0° |
| C6 | C5 | S | C8 | 0.7° | 0.4° |
| C6 | C5 | C4 | H8 | 15.0° | 30.0° |
| C6 | C5 | C4 | H7 | 133.7° | 150.0° |
| C5 | C6 | C7 | H10 | 168.6° | 179.9° |
| C6 | C7 | C8 | H10 | 180.0° | 179.9° |
| C6 | C7 | C8 | BR | 168.9° | 180.0° |
| C6 | C7 | C8 | S | 10.8° | 0.3° |
| C7 | C6 | C5 | S | 7.1° | 0.3° |
| C7 | C8 | BR | S | 179.7° | 179.7° |
| C7 | C8 | S | C5 | 5.9° | 0.4° |
| C8 | C7 | C6 | H9 | 168.6° | 180.0° |
| BR | C8 | S | C5 | 173.9° | 179.9° |
| BR | C8 | C7 | H10 | 11.1° | 0.1° |
| S | C8 | C7 | H10 | 169.2° | 179.8° |
| S | C5 | C4 | H8 | 165.8° | 149.7° |
| S | C5 | C4 | H7 | 47.2° | 29.7° |
| S | C5 | C6 | H9 | 173.0° | 179.7° |
| N1 | C9 | C10 | H12 | 120.3° | 120.0° |
| N1 | C9 | C10 | H11 | 120.3° | 119.9° |
| N1 | C9 | C10 | N | 58.8° | 53.9° |
| C9 | N1 | C4 | H8 | 82.3° | 54.3° |
| C9 | N1 | C4 | H7 | 159.0° | 174.3° |
| N1 | C9 | C10 | H14 | 178.8° | 65.8° |
| N1 | C9 | C10 | H13 | 61.2° | 173.7° |
| C9 | N1 | C3 | H6 | 63.5° | 176.9° |
| C9 | N1 | C3 | H5 | 177.1° | 56.9° |
| N1 | C9 | H12 | H11 | 119.1° | 120.0° |
| C9 | C10 | N | H14 | 120.0° | 119.7° |
| C9 | C10 | N | H13 | 120.0° | 119.9° |
| C9 | C10 | H14 | H13 | 120.0° | 120.6° |
| C10 | C9 | H12 | H11 | 119.2° | 120.1° |
| N | C10 | H14 | H13 | 120.0° | 120.3° |
| C10 | N | C2 | H4 | 178.2° | 170.9° |
| C10 | N | C2 | H3 | 61.8° | 68.8° |
| N | C10 | C9 | H12 | 61.5° | 66.2° |
| N | C10 | C9 | H11 | 179.0° | 173.8° |
| H9 | C6 | C7 | H10 | 11.4° | 0.0° |
| H14 | C10 | C9 | H12 | 58.5° | 174.2° |
| H14 | C10 | C9 | H11 | 61.0° | 54.1° |
| H13 | C10 | C9 | H12 | 178.5° | 53.6° |
| H13 | C10 | C9 | H11 | 59.0° | 66.4° |
| H | C | H2 | H1 | 120.0° | 120.0° |
| H4 | C2 | C3 | H6 | 57.3° | 66.5° |
| H4 | C2 | C3 | H5 | 62.1° | 53.5° |
| H3 | C2 | C3 | H6 | 177.2° | 54.0° |
| H3 | C2 | C3 | H5 | 57.9° | 174.0° |
