HMI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | OH | sing | 1.42Å | 1.40Å | |
| N | C1 | sing | 1.35Å | 1.32Å | |
| N | HN | sing | 0.97Å | 1.00Å | |
| OH | HOH | sing | 0.97Å | 0.98Å | |
| C1 | O1 | doub | 1.21Å | 1.25Å | |
| C1 | CA | sing | 1.51Å | 1.55Å | |
| CA | CB | sing | 1.53Å | 1.54Å | |
| CA | C | sing | 1.51Å | 1.53Å | |
| CA | HA | sing | 1.09Å | 1.12Å | |
| CB | CG | sing | 1.53Å | 1.54Å | |
| CB | HB1 | sing | 1.09Å | 1.12Å | |
| CB | HB2 | sing | 1.09Å | 1.12Å | |
| CG | CD1 | sing | 1.53Å | 1.52Å | |
| CG | CD2 | sing | 1.53Å | 1.51Å | |
| CG | HG | sing | 1.09Å | 1.11Å | |
| CD1 | HD11 | sing | 1.09Å | 1.11Å | |
| CD1 | HD12 | sing | 1.09Å | 1.11Å | |
| CD1 | HD13 | sing | 1.09Å | 1.12Å | |
| CD2 | HD21 | sing | 1.09Å | 1.11Å | |
| CD2 | HD22 | sing | 1.09Å | 1.12Å | |
| CD2 | HD23 | sing | 1.09Å | 1.12Å | |
| C | O | doub | 1.21Å | 1.23Å | |
| C | OXT | sing | 1.34Å | 1.33Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OH | N | C1 | 103.0° | 120.0° |
| OH | N | HN | 122.2° | 120.0° |
| N | OH | HOH | 105.7° | 106.8° |
| C1 | N | HN | 116.1° | 120.0° |
| N | C1 | O1 | 121.2° | 120.0° |
| N | C1 | CA | 114.3° | 120.0° |
| O1 | C1 | CA | 123.2° | 120.0° |
| C1 | CA | CB | 111.8° | 109.4° |
| C1 | CA | C | 117.2° | 109.5° |
| C1 | CA | HA | 102.3° | 109.4° |
| CB | CA | C | 110.5° | 109.5° |
| CB | CA | HA | 110.3° | 109.5° |
| CA | CB | CG | 119.5° | 109.5° |
| CA | CB | HB1 | 108.6° | 109.4° |
| CA | CB | HB2 | 108.6° | 109.5° |
| C | CA | HA | 103.9° | 109.5° |
| CA | C | O | 120.7° | 120.0° |
| CA | C | OXT | 116.7° | 120.1° |
| CG | CB | HB1 | 108.6° | 109.4° |
| CG | CB | HB2 | 108.6° | 109.5° |
| CB | CG | CD1 | 110.7° | 109.4° |
| CB | CG | CD2 | 111.9° | 109.5° |
| CB | CG | HG | 107.0° | 109.5° |
| HB1 | CB | HB2 | 101.4° | 109.5° |
| CD1 | CG | CD2 | 109.5° | 109.5° |
| CD1 | CG | HG | 109.5° | 109.4° |
| CG | CD1 | HD11 | 110.7° | 109.5° |
| CG | CD1 | HD12 | 111.8° | 109.5° |
| CG | CD1 | HD13 | 111.7° | 109.5° |
| CD2 | CG | HG | 108.2° | 109.6° |
| CG | CD2 | HD21 | 111.9° | 109.5° |
| CG | CD2 | HD22 | 111.3° | 109.4° |
| CG | CD2 | HD23 | 111.3° | 109.5° |
| HD11 | CD1 | HD12 | 111.8° | 109.6° |
| HD11 | CD1 | HD13 | 111.7° | 109.4° |
| HD12 | CD1 | HD13 | 98.6° | 109.4° |
| HD21 | CD2 | HD22 | 111.3° | 109.4° |
| HD21 | CD2 | HD23 | 111.4° | 109.5° |
| HD22 | CD2 | HD23 | 98.9° | 109.4° |
| O | C | OXT | 122.5° | 119.9° |
| C | OXT | HXT | 116.7° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OH | N | C1 | HN | 136.2° | 180.0° |
| OH | N | C1 | O1 | 34.9° | 0.1° |
| OH | N | C1 | CA | 158.0° | 180.0° |
| C1 | N | OH | HOH | 118.5° | 180.0° |
| N | C1 | O1 | CA | 166.0° | 180.0° |
| N | C1 | CA | CB | 150.1° | 180.0° |
| N | C1 | CA | C | 80.8° | 60.0° |
| N | C1 | CA | HA | 32.1° | 60.0° |
| HN | N | OH | HOH | 14.2° | 0.0° |
| HN | N | C1 | O1 | 171.0° | 179.9° |
| HN | N | C1 | CA | 21.8° | 0.0° |
| O1 | C1 | CA | CB | 43.1° | 0.0° |
| O1 | C1 | CA | C | 86.0° | 120.1° |
| O1 | C1 | CA | HA | 161.1° | 119.9° |
| C1 | CA | CB | C | 132.5° | 120.0° |
| C1 | CA | CB | HA | 113.1° | 119.9° |
| C1 | CA | C | HA | 112.0° | 119.9° |
| C1 | CA | CB | CG | 87.4° | 174.9° |
| C1 | CA | CB | HB1 | 37.9° | 65.2° |
| C1 | CA | CB | HB2 | 147.3° | 54.8° |
| C1 | CA | C | O | 120.6° | 84.8° |
| C1 | CA | C | OXT | 58.1° | 95.1° |
| CB | CA | C | HA | 118.3° | 120.1° |
| CA | CB | CG | HB1 | 125.3° | 119.9° |
| CA | CB | CG | HB2 | 125.2° | 120.1° |
| CA | CB | HB1 | HB2 | 114.2° | 120.0° |
| CA | CB | CG | CD1 | 67.2° | 66.0° |
| CA | CB | CG | CD2 | 55.2° | 174.0° |
| CA | CB | CG | HG | 173.6° | 53.9° |
| CB | CA | C | O | 109.7° | 35.2° |
| CB | CA | C | OXT | 71.6° | 144.9° |
| C | CA | CB | CG | 140.1° | 65.1° |
| C | CA | CB | HB1 | 94.6° | 54.8° |
| C | CA | CB | HB2 | 14.8° | 174.8° |
| CA | C | O | OXT | 178.6° | 180.0° |
| CA | C | OXT | HXT | 180.0° | 180.0° |
| HA | CA | CB | CG | 25.7° | 55.0° |
| HA | CA | CB | HB1 | 151.0° | 174.9° |
| HA | CA | CB | HB2 | 99.5° | 65.1° |
| HA | CA | C | O | 8.6° | 155.2° |
| HA | CA | C | OXT | 170.1° | 24.8° |
| CG | CB | HB1 | HB2 | 114.3° | 120.0° |
| CB | CG | CD1 | CD2 | 123.8° | 120.0° |
| CB | CG | CD1 | HG | 117.7° | 119.9° |
| CB | CG | CD2 | HG | 117.6° | 120.1° |
| CB | CG | CD1 | HD11 | 180.0° | 179.9° |
| CB | CG | CD1 | HD12 | 54.7° | 59.9° |
| CB | CG | CD1 | HD13 | 54.7° | 60.1° |
| CB | CG | CD2 | HD21 | 180.0° | 55.1° |
| CB | CG | CD2 | HD22 | 54.7° | 64.8° |
| CB | CG | CD2 | HD23 | 54.7° | 175.2° |
| HB1 | CB | CG | CD1 | 167.5° | 174.1° |
| HB1 | CB | CG | CD2 | 70.0° | 54.1° |
| HB1 | CB | CG | HG | 48.3° | 66.0° |
| HB2 | CB | CG | CD1 | 58.0° | 54.1° |
| HB2 | CB | CG | CD2 | 179.6° | 65.9° |
| HB2 | CB | CG | HG | 61.2° | 174.0° |
| CD1 | CG | CD2 | HG | 119.3° | 120.0° |
| CG | CD1 | HD11 | HD12 | 125.3° | 120.1° |
| CG | CD1 | HD11 | HD13 | 125.2° | 119.9° |
| CG | CD1 | HD12 | HD13 | 117.6° | 120.0° |
| CD1 | CG | CD2 | HD21 | 56.9° | 64.8° |
| CD1 | CG | CD2 | HD22 | 68.4° | 175.2° |
| CD1 | CG | CD2 | HD23 | 177.7° | 55.3° |
| CD2 | CG | CD1 | HD11 | 56.2° | 59.9° |
| CD2 | CG | CD1 | HD12 | 178.5° | 179.9° |
| CD2 | CG | CD1 | HD13 | 69.1° | 60.0° |
| CG | CD2 | HD21 | HD22 | 125.3° | 120.0° |
| CG | CD2 | HD21 | HD23 | 125.4° | 120.1° |
| CG | CD2 | HD22 | HD23 | 117.2° | 120.0° |
| HG | CG | CD1 | HD11 | 62.3° | 60.1° |
| HG | CG | CD1 | HD12 | 63.0° | 60.0° |
| HG | CG | CD1 | HD13 | 172.4° | 180.0° |
| HG | CG | CD2 | HD21 | 62.4° | 175.2° |
| HG | CG | CD2 | HD22 | 172.3° | 55.3° |
| HG | CG | CD2 | HD23 | 63.0° | 64.7° |
| HD11 | CD1 | HD12 | HD13 | 117.7° | 119.9° |
| HD21 | CD2 | HD22 | HD23 | 117.2° | 120.0° |
| O | C | OXT | HXT | 1.3° | 0.0° |
