BTZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| NS | C54 | sing | 1.37Å | 1.39Å | |
| S46 | C47 | sing | 1.71Å | 1.67Å | Aromatic |
| S46 | C46 | sing | 1.76Å | 1.69Å | Aromatic |
| C47 | C48 | doub | 1.35Å | 1.42Å | Aromatic |
| NN | C45 | sing | 1.33Å | 1.51Å | Aromatic |
| NN | C43 | doub | 1.29Å | 1.48Å | Aromatic |
| C54 | NR | sing | 1.38Å | 1.46Å | |
| C54 | NT | doub | 1.30Å | 1.42Å | |
| C46 | C45 | sing | 1.48Å | 1.57Å | Aromatic |
| C46 | NO | doub | 1.30Å | 1.46Å | Aromatic |
| NR | C53 | sing | 1.46Å | 1.53Å | |
| C45 | C44 | doub | 1.35Å | 1.44Å | Aromatic |
| C48 | NO | sing | 1.33Å | 1.44Å | Aromatic |
| C48 | C49 | sing | 1.47Å | 1.57Å | |
| C43 | S43 | sing | 1.71Å | 1.69Å | Aromatic |
| NP | C49 | sing | 1.35Å | 1.45Å | |
| NP | C50 | sing | 1.47Å | 1.54Å | |
| C51 | C50 | sing | 1.53Å | 1.56Å | |
| C51 | C52 | sing | 1.53Å | 1.54Å | |
| C49 | O49 | doub | 1.22Å | 1.28Å | |
| C44 | S43 | sing | 1.76Å | 1.66Å | Aromatic |
| C53 | C52 | sing | 1.53Å | 1.54Å | |
| C44 | H44 | sing | 1.08Å | 1.08Å | |
| NP | HNP | sing | 0.97Å | 1.00Å | |
| C50 | H501 | sing | 1.09Å | 1.10Å | |
| C50 | H502 | sing | 1.09Å | 1.10Å | |
| C51 | H511 | sing | 1.09Å | 1.10Å | |
| C51 | H512 | sing | 1.09Å | 1.10Å | |
| C52 | H521 | sing | 1.09Å | 1.10Å | |
| C52 | H522 | sing | 1.09Å | 1.10Å | |
| C53 | H531 | sing | 1.09Å | 1.10Å | |
| C53 | H532 | sing | 1.09Å | 1.10Å | |
| NR | HNR | sing | 0.97Å | 1.00Å | |
| NS | HNS1 | sing | 0.97Å | 1.00Å | |
| NS | HNS2 | sing | 0.97Å | 1.00Å | |
| NT | HNT | sing | 0.97Å | 1.00Å | |
| C47 | H47 | sing | 1.08Å | 1.08Å | |
| C43 | H43 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| NS | C54 | NR | 126.3° | 120.0° |
| NS | C54 | NT | 118.0° | 120.0° |
| C54 | NS | HNS1 | 109.3° | 120.0° |
| C54 | NS | HNS2 | 125.3° | 120.0° |
| C47 | S46 | C46 | 91.4° | 90.6° |
| S46 | C47 | C48 | 116.5° | 109.1° |
| S46 | C47 | H47 | 121.7° | 125.5° |
| S46 | C46 | C45 | 122.7° | 125.3° |
| S46 | C46 | NO | 113.0° | 109.3° |
| C47 | C48 | NO | 108.8° | 115.1° |
| C47 | C48 | C49 | 147.9° | 122.4° |
| C48 | C47 | H47 | 121.7° | 125.4° |
| C45 | NN | C43 | 106.0° | 117.1° |
| NN | C45 | C46 | 133.1° | 123.0° |
| NN | C45 | C44 | 104.6° | 113.9° |
| NN | C43 | S43 | 119.9° | 110.6° |
| NN | C43 | H43 | 120.1° | 124.7° |
| NR | C54 | NT | 115.7° | 120.0° |
| C54 | NR | C53 | 128.6° | 120.0° |
| C54 | NR | HNR | 115.7° | 119.9° |
| C54 | NT | HNT | 109.4° | 120.1° |
| C45 | C46 | NO | 124.3° | 125.3° |
| C46 | C45 | C44 | 122.3° | 123.0° |
| C46 | NO | C48 | 110.3° | 115.8° |
| NR | C53 | C52 | 123.0° | 109.5° |
| NR | C53 | H531 | 105.2° | 109.5° |
| NR | C53 | H532 | 102.0° | 109.4° |
| C53 | NR | HNR | 115.7° | 120.0° |
| C45 | C44 | S43 | 123.8° | 107.9° |
| C45 | C44 | H44 | 118.1° | 126.0° |
| NO | C48 | C49 | 103.3° | 122.4° |
| C48 | C49 | NP | 108.1° | 120.0° |
| C48 | C49 | O49 | 128.4° | 120.0° |
| C43 | S43 | C44 | 85.7° | 90.5° |
| S43 | C43 | H43 | 120.0° | 124.7° |
| C49 | NP | C50 | 125.0° | 120.0° |
| NP | C49 | O49 | 123.5° | 120.0° |
| C49 | NP | HNP | 117.5° | 120.0° |
| NP | C50 | C51 | 122.8° | 109.5° |
| C50 | NP | HNP | 117.5° | 120.0° |
| NP | C50 | H501 | 105.3° | 109.4° |
| NP | C50 | H502 | 102.1° | 109.5° |
| C50 | C51 | C52 | 109.6° | 109.5° |
| C51 | C50 | H501 | 105.2° | 109.5° |
| C51 | C50 | H502 | 102.1° | 109.5° |
| C50 | C51 | H511 | 109.4° | 109.4° |
| C50 | C51 | H512 | 109.4° | 109.4° |
| C51 | C52 | C53 | 113.7° | 109.5° |
| C52 | C51 | H511 | 109.4° | 109.5° |
| C52 | C51 | H512 | 109.4° | 109.5° |
| C51 | C52 | H521 | 108.1° | 109.5° |
| C51 | C52 | H522 | 107.1° | 109.5° |
| S43 | C44 | H44 | 118.1° | 126.1° |
| C53 | C52 | H521 | 108.0° | 109.4° |
| C53 | C52 | H522 | 107.1° | 109.5° |
| C52 | C53 | H531 | 105.2° | 109.4° |
| C52 | C53 | H532 | 102.0° | 109.5° |
| H501 | C50 | H502 | 120.7° | 109.5° |
| H511 | C51 | H512 | 109.6° | 109.4° |
| H521 | C52 | H522 | 112.9° | 109.4° |
| H531 | C53 | H532 | 120.8° | 109.4° |
| HNS1 | NS | HNS2 | 125.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| NS | C54 | NR | NT | 179.9° | 179.9° |
| NS | C54 | NR | C53 | 180.0° | 0.1° |
| NS | C54 | NR | HNR | 0.0° | 180.0° |
| C54 | NS | HNS1 | HNS2 | 180.0° | 179.9° |
| NS | C54 | NT | HNT | 0.0° | 0.1° |
| S46 | C47 | C48 | H47 | 180.0° | 180.0° |
| C47 | S46 | C46 | C45 | 179.0° | 180.0° |
| C47 | S46 | C46 | NO | 0.5° | 0.0° |
| S46 | C47 | C48 | NO | 0.1° | 0.0° |
| S46 | C47 | C48 | C49 | 179.2° | 179.7° |
| C46 | S46 | C47 | C48 | 0.4° | 0.0° |
| S46 | C46 | C45 | NN | 0.4° | 180.0° |
| S46 | C46 | C45 | NO | 179.5° | 179.9° |
| S46 | C46 | C45 | C44 | 179.1° | 0.5° |
| S46 | C46 | NO | C48 | 0.6° | 0.0° |
| C46 | S46 | C47 | H47 | 179.6° | 180.0° |
| C47 | C48 | NO | C46 | 0.3° | 0.0° |
| C47 | C48 | NO | C49 | 179.5° | 179.7° |
| C47 | C48 | C49 | NP | 1.3° | 179.7° |
| C47 | C48 | C49 | O49 | 179.9° | 0.3° |
| NN | C45 | C46 | C44 | 179.5° | 179.5° |
| NN | C45 | C46 | NO | 179.9° | 0.0° |
| C45 | NN | C43 | S43 | 0.1° | 0.3° |
| NN | C45 | C44 | S43 | 0.0° | 0.4° |
| NN | C45 | C44 | H44 | 180.0° | 179.8° |
| C45 | NN | C43 | H43 | 179.9° | 179.7° |
| C43 | NN | C45 | C46 | 179.6° | 180.0° |
| C43 | NN | C45 | C44 | 0.1° | 0.4° |
| NN | C43 | S43 | H43 | 180.0° | 180.0° |
| NN | C43 | S43 | C44 | 0.1° | 0.0° |
| C54 | NR | C53 | HNR | 180.0° | 179.9° |
| C54 | NR | C53 | C52 | 179.8° | 180.0° |
| C54 | NR | C53 | H531 | 60.2° | 59.9° |
| C54 | NR | C53 | H532 | 66.7° | 60.0° |
| NR | C54 | NS | HNS1 | 0.0° | 0.1° |
| NR | C54 | NS | HNS2 | 180.0° | 180.0° |
| NR | C54 | NT | HNT | 179.9° | 180.0° |
| NT | C54 | NR | C53 | 0.1° | 180.0° |
| NT | C54 | NR | HNR | 179.8° | 0.1° |
| NT | C54 | NS | HNS1 | 179.9° | 180.0° |
| NT | C54 | NS | HNS2 | 0.1° | 0.1° |
| C45 | C46 | NO | C48 | 179.0° | 179.9° |
| C46 | C45 | C44 | S43 | 179.7° | 179.9° |
| C46 | C45 | C44 | H44 | 0.3° | 0.3° |
| NO | C46 | C45 | C44 | 0.4° | 179.5° |
| C46 | NO | C48 | C49 | 179.3° | 179.7° |
| NR | C53 | C52 | C51 | 0.3° | 180.0° |
| NR | C53 | C52 | H531 | 120.0° | 120.1° |
| NR | C53 | C52 | H532 | 113.1° | 120.0° |
| NR | C53 | C52 | H521 | 120.3° | 59.9° |
| NR | C53 | C52 | H522 | 117.8° | 60.0° |
| NR | C53 | H531 | H532 | 114.4° | 120.0° |
| C45 | C44 | S43 | C43 | 0.0° | 0.2° |
| C45 | C44 | S43 | H44 | 180.0° | 179.8° |
| NO | C48 | C49 | NP | 177.9° | 0.0° |
| NO | C48 | C49 | O49 | 0.9° | 179.9° |
| NO | C48 | C47 | H47 | 179.9° | 180.0° |
| C48 | C49 | NP | O49 | 178.9° | 180.0° |
| C48 | C49 | NP | C50 | 178.6° | 180.0° |
| C48 | C49 | NP | HNP | 1.4° | 0.0° |
| C49 | C48 | C47 | H47 | 0.8° | 0.3° |
| C43 | S43 | C44 | H44 | 180.0° | 180.0° |
| C49 | NP | C50 | HNP | 180.0° | 180.0° |
| C49 | NP | C50 | C51 | 178.9° | 180.0° |
| C49 | NP | C50 | H501 | 61.1° | 60.0° |
| C49 | NP | C50 | H502 | 65.8° | 60.0° |
| NP | C50 | C51 | H501 | 120.0° | 120.0° |
| NP | C50 | C51 | H502 | 113.2° | 120.0° |
| NP | C50 | C51 | C52 | 179.6° | 180.0° |
| C50 | NP | C49 | O49 | 0.3° | 0.0° |
| NP | C50 | H501 | H502 | 114.5° | 120.0° |
| NP | C50 | C51 | H511 | 59.6° | 60.0° |
| NP | C50 | C51 | H512 | 60.5° | 59.9° |
| C50 | C51 | C52 | H511 | 120.0° | 120.0° |
| C50 | C51 | C52 | H512 | 119.9° | 120.0° |
| C50 | C51 | C52 | C53 | 180.0° | 180.0° |
| C51 | C50 | NP | HNP | 1.0° | 0.0° |
| C51 | C50 | H501 | H502 | 114.5° | 120.0° |
| C50 | C51 | H511 | H512 | 120.0° | 119.9° |
| C50 | C51 | C52 | H521 | 60.1° | 60.0° |
| C50 | C51 | C52 | H522 | 61.8° | 60.0° |
| C51 | C52 | C53 | H521 | 120.0° | 120.0° |
| C51 | C52 | C53 | H522 | 118.1° | 120.0° |
| C52 | C51 | C50 | H501 | 60.4° | 60.0° |
| C52 | C51 | C50 | H502 | 66.4° | 60.0° |
| C52 | C51 | H511 | H512 | 119.9° | 120.0° |
| C51 | C52 | H521 | H522 | 118.3° | 120.0° |
| C51 | C52 | C53 | H531 | 120.3° | 60.0° |
| C51 | C52 | C53 | H532 | 112.8° | 60.0° |
| O49 | C49 | NP | HNP | 179.7° | 180.0° |
| C44 | S43 | C43 | H43 | 179.9° | 180.0° |
| C53 | C52 | C51 | H511 | 60.0° | 60.0° |
| C53 | C52 | C51 | H512 | 60.1° | 60.0° |
| C53 | C52 | H521 | H522 | 118.2° | 120.0° |
| C52 | C53 | H531 | H532 | 114.4° | 120.0° |
| C52 | C53 | NR | HNR | 0.2° | 0.1° |
| HNP | NP | C50 | H501 | 118.9° | 120.1° |
| HNP | NP | C50 | H502 | 114.2° | 120.0° |
| H501 | C50 | C51 | H511 | 179.6° | 180.0° |
| H501 | C50 | C51 | H512 | 59.5° | 60.1° |
| H502 | C50 | C51 | H511 | 53.6° | 60.1° |
| H502 | C50 | C51 | H512 | 173.7° | 180.0° |
| H511 | C51 | C52 | H521 | 179.9° | 180.0° |
| H511 | C51 | C52 | H522 | 58.2° | 60.0° |
| H512 | C51 | C52 | H521 | 59.9° | 60.0° |
| H512 | C51 | C52 | H522 | 178.3° | 180.0° |
| H521 | C52 | C53 | H531 | 119.7° | 180.0° |
| H521 | C52 | C53 | H532 | 7.2° | 60.1° |
| H522 | C52 | C53 | H531 | 2.2° | 60.1° |
| H522 | C52 | C53 | H532 | 129.1° | 180.0° |
| H531 | C53 | NR | HNR | 119.9° | 120.0° |
| H532 | C53 | NR | HNR | 113.3° | 120.1° |
