HTI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | CA | sing | 1.44Å | 1.45Å | |
| N | H | sing | 1.01Å | 1.02Å | |
| N | H2 | sing | 1.01Å | 1.02Å | |
| CA | CB | sing | 1.53Å | 1.51Å | |
| CA | C | sing | 1.52Å | 1.53Å | |
| CA | HA | sing | 1.10Å | 1.12Å | |
| CB | S | sing | 1.81Å | 1.80Å | |
| CB | HB2 | sing | 1.09Å | 1.11Å | |
| CB | HB3 | sing | 1.10Å | 1.12Å | |
| S | CAH | sing | 1.83Å | 1.82Å | |
| CAH | OAI | sing | 1.43Å | 1.43Å | |
| CAH | CAJ | sing | 1.54Å | 1.53Å | |
| CAH | HAH | sing | 1.09Å | 1.12Å | |
| OAI | HAI | sing | 0.97Å | 0.95Å | |
| CAJ | CAK | sing | 1.54Å | 1.54Å | |
| CAJ | HAJ1 | sing | 1.10Å | 1.12Å | |
| CAJ | HAJ2 | sing | 1.10Å | 1.12Å | |
| CAK | NAL | sing | 1.46Å | 1.47Å | |
| CAK | CAM | sing | 1.52Å | 1.53Å | |
| CAK | HAK | sing | 1.10Å | 1.11Å | |
| NAL | HAL1 | sing | 1.00Å | 1.02Å | |
| NAL | HAL2 | sing | 1.00Å | 1.02Å | |
| CAM | OAN | sing | 1.36Å | 1.25Å | |
| CAM | OAO | doub | 1.22Å | 1.25Å | |
| OAN | HAN | sing | 0.98Å | 0.95Å | |
| C | O | doub | 1.22Å | 1.23Å | |
| C | OXT | sing | 1.35Å | 75.34Å | |
| OXT | HXT | sing | 0.98Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CA | N | H | 113.3° | 119.0° |
| CA | N | H2 | 110.8° | 119.0° |
| N | CA | CB | 113.3° | 111.9° |
| N | CA | C | 121.2° | 111.9° |
| N | CA | HA | 98.1° | 105.2° |
| H | N | H2 | 110.8° | 120.6° |
| CB | CA | C | 113.6° | 112.4° |
| CB | CA | HA | 109.5° | 108.8° |
| CA | CB | S | 111.9° | 113.7° |
| CA | CB | HB2 | 111.3° | 109.9° |
| CA | CB | HB3 | 111.3° | 110.4° |
| C | CA | HA | 97.7° | 106.1° |
| CA | C | O | 119.9° | 123.8° |
| CA | C | OXT | 38.7° | 113.3° |
| S | CB | HB2 | 111.3° | 107.3° |
| S | CB | HB3 | 111.3° | 107.6° |
| CB | S | CAH | 101.0° | 100.4° |
| HB2 | CB | HB3 | 99.0° | 107.7° |
| S | CAH | OAI | 109.9° | 110.8° |
| S | CAH | CAJ | 110.3° | 115.8° |
| S | CAH | HAH | 108.9° | 106.7° |
| OAI | CAH | CAJ | 110.3° | 107.7° |
| OAI | CAH | HAH | 108.9° | 106.1° |
| CAH | OAI | HAI | 109.9° | 106.5° |
| CAJ | CAH | HAH | 108.5° | 109.3° |
| CAH | CAJ | CAK | 110.1° | 118.2° |
| CAH | CAJ | HAJ1 | 112.0° | 109.4° |
| CAH | CAJ | HAJ2 | 112.0° | 106.7° |
| CAK | CAJ | HAJ1 | 112.0° | 110.3° |
| CAK | CAJ | HAJ2 | 112.0° | 107.3° |
| CAJ | CAK | NAL | 109.3° | 111.8° |
| CAJ | CAK | CAM | 109.3° | 114.2° |
| CAJ | CAK | HAK | 109.5° | 108.6° |
| HAJ1 | CAJ | HAJ2 | 98.4° | 103.9° |
| NAL | CAK | CAM | 109.1° | 108.4° |
| NAL | CAK | HAK | 109.8° | 107.0° |
| CAK | NAL | HAL1 | 109.3° | 118.0° |
| CAK | NAL | HAL2 | 112.2° | 117.9° |
| CAM | CAK | HAK | 109.9° | 106.5° |
| CAK | CAM | OAN | 117.6° | 112.0° |
| CAK | CAM | OAO | 116.3° | 125.5° |
| HAL1 | NAL | HAL2 | 112.3° | 122.6° |
| OAN | CAM | OAO | 126.1° | 122.5° |
| CAM | OAN | HAN | 117.6° | 115.4° |
| O | C | OXT | 83.5° | 123.0° |
| C | OXT | HXT | 38.7° | 111.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CA | N | H | H2 | 125.2° | 166.4° |
| N | CA | CB | C | 143.5° | 127.0° |
| N | CA | CB | HA | 108.4° | 115.9° |
| N | CA | C | HA | 104.4° | 114.2° |
| N | CA | CB | S | 62.7° | 67.3° |
| N | CA | CB | HB2 | 172.0° | 53.0° |
| N | CA | CB | HB3 | 62.5° | 171.7° |
| N | CA | C | O | 123.4° | 5.8° |
| N | CA | C | OXT | 101.1° | 175.0° |
| H | N | CA | CB | 180.0° | 75.9° |
| H | N | CA | C | 39.6° | 156.8° |
| H | N | CA | HA | 64.6° | 42.1° |
| H2 | N | CA | CB | 54.8° | 90.7° |
| H2 | N | CA | C | 164.8° | 36.5° |
| H2 | N | CA | HA | 60.6° | 151.3° |
| CB | CA | C | HA | 115.3° | 118.8° |
| CA | CB | S | HB2 | 125.3° | 121.8° |
| CA | CB | S | HB3 | 125.2° | 122.6° |
| CA | CB | HB2 | HB3 | 117.2° | 120.3° |
| CA | CB | S | CAH | 103.2° | 180.0° |
| CB | CA | C | O | 96.2° | 121.2° |
| CB | CA | C | OXT | 118.6° | 58.0° |
| C | CA | CB | S | 80.8° | 59.7° |
| C | CA | CB | HB2 | 44.5° | 180.0° |
| C | CA | CB | HB3 | 153.9° | 61.4° |
| CA | C | O | OXT | 13.8° | 179.2° |
| CA | C | OXT | HXT | 180.0° | 179.3° |
| HA | CA | CB | S | 171.1° | 176.8° |
| HA | CA | CB | HB2 | 63.6° | 62.8° |
| HA | CA | CB | HB3 | 45.9° | 55.8° |
| HA | CA | C | O | 19.0° | 120.0° |
| HA | CA | C | OXT | 3.3° | 60.7° |
| S | CB | HB2 | HB3 | 117.2° | 115.5° |
| CB | S | CAH | OAI | 76.9° | 63.1° |
| CB | S | CAH | CAJ | 161.3° | 60.0° |
| CB | S | CAH | HAH | 42.3° | 178.2° |
| HB2 | CB | S | CAH | 131.5° | 58.2° |
| HB3 | CB | S | CAH | 22.0° | 57.4° |
| S | CAH | OAI | CAJ | 121.8° | 127.6° |
| S | CAH | OAI | HAH | 119.2° | 115.5° |
| S | CAH | CAJ | HAH | 119.2° | 120.5° |
| S | CAH | OAI | HAI | 180.0° | 45.8° |
| S | CAH | CAJ | CAK | 58.9° | 60.5° |
| S | CAH | CAJ | HAJ1 | 66.4° | 66.9° |
| S | CAH | CAJ | HAJ2 | 175.8° | 178.7° |
| OAI | CAH | CAJ | HAH | 119.2° | 114.8° |
| OAI | CAH | CAJ | CAK | 62.7° | 174.9° |
| OAI | CAH | CAJ | HAJ1 | 172.0° | 57.8° |
| OAI | CAH | CAJ | HAJ2 | 62.6° | 54.0° |
| CAJ | CAH | OAI | HAI | 58.2° | 173.4° |
| CAH | CAJ | CAK | HAJ1 | 125.3° | 126.9° |
| CAH | CAJ | CAK | HAJ2 | 125.3° | 120.6° |
| CAH | CAJ | HAJ1 | HAJ2 | 117.9° | 113.7° |
| CAH | CAJ | CAK | NAL | 93.5° | 176.6° |
| CAH | CAJ | CAK | CAM | 147.2° | 53.1° |
| CAH | CAJ | CAK | HAK | 26.8° | 65.5° |
| HAH | CAH | OAI | HAI | 60.8° | 69.7° |
| HAH | CAH | CAJ | CAK | 178.1° | 60.0° |
| HAH | CAH | CAJ | HAJ1 | 52.8° | 172.6° |
| HAH | CAH | CAJ | HAJ2 | 56.6° | 60.8° |
| CAK | CAJ | HAJ1 | HAJ2 | 117.9° | 114.7° |
| CAJ | CAK | NAL | CAM | 119.4° | 126.7° |
| CAJ | CAK | NAL | HAK | 120.2° | 118.8° |
| CAJ | CAK | CAM | HAK | 120.2° | 119.8° |
| CAJ | CAK | NAL | HAL1 | 180.0° | 169.7° |
| CAJ | CAK | NAL | HAL2 | 54.7° | 23.7° |
| CAJ | CAK | CAM | OAN | 110.1° | 91.1° |
| CAJ | CAK | CAM | OAO | 70.1° | 90.2° |
| HAJ1 | CAJ | CAK | NAL | 141.2° | 56.5° |
| HAJ1 | CAJ | CAK | CAM | 21.9° | 180.0° |
| HAJ1 | CAJ | CAK | HAK | 98.5° | 61.4° |
| HAJ2 | CAJ | CAK | NAL | 31.7° | 56.1° |
| HAJ2 | CAJ | CAK | CAM | 87.6° | 67.5° |
| HAJ2 | CAJ | CAK | HAK | 152.1° | 173.9° |
| NAL | CAK | CAM | HAK | 120.4° | 114.9° |
| CAK | NAL | HAL1 | HAL2 | 125.3° | 165.9° |
| NAL | CAK | CAM | OAN | 9.3° | 143.6° |
| NAL | CAK | CAM | OAO | 170.4° | 35.1° |
| CAM | CAK | NAL | HAL1 | 60.6° | 43.0° |
| CAM | CAK | NAL | HAL2 | 174.1° | 150.4° |
| CAK | CAM | OAN | OAO | 179.7° | 178.7° |
| CAK | CAM | OAN | HAN | 180.0° | 178.8° |
| HAK | CAK | NAL | HAL1 | 59.8° | 71.5° |
| HAK | CAK | NAL | HAL2 | 65.5° | 95.1° |
| HAK | CAK | CAM | OAN | 129.7° | 28.7° |
| HAK | CAK | CAM | OAO | 50.1° | 150.0° |
| OAO | CAM | OAN | HAN | 0.3° | 0.0° |
| O | C | OXT | HXT | 19.4° | 0.0° |
