HOQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.22Å | 1.22Å | |
| C1 | OXT | sing | 1.36Å | 39.16Å | |
| C1 | C2 | sing | 1.53Å | 1.50Å | |
| OXT | HXT | sing | 0.98Å | 0.95Å | |
| C2 | C21 | sing | 1.56Å | 1.53Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C2 | H2 | sing | 1.10Å | 1.10Å | |
| C21 | O22 | sing | 1.43Å | 1.43Å | |
| C21 | C9 | sing | 1.54Å | 1.53Å | |
| C21 | C10 | sing | 1.53Å | 1.53Å | |
| O22 | HOM | sing | 0.97Å | 0.95Å | |
| C3 | S4 | sing | 1.82Å | 1.81Å | |
| C3 | N7 | sing | 1.47Å | 1.45Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| S4 | C5 | sing | 1.83Å | 1.81Å | |
| C5 | C51 | sing | 1.53Å | 1.51Å | |
| C5 | C52 | sing | 1.54Å | 1.51Å | |
| C5 | C6 | sing | 1.54Å | 1.55Å | |
| C51 | H511 | sing | 1.09Å | 1.10Å | |
| C51 | H512 | sing | 1.09Å | 1.10Å | |
| C51 | H513 | sing | 1.09Å | 1.10Å | |
| C52 | H521 | sing | 1.09Å | 1.10Å | |
| C52 | H522 | sing | 1.09Å | 1.10Å | |
| C52 | H523 | sing | 1.09Å | 1.10Å | |
| C6 | C8 | sing | 1.50Å | 1.58Å | |
| C6 | N7 | sing | 1.47Å | 1.46Å | |
| C6 | H6 | sing | 1.10Å | 1.10Å | |
| C8 | O81 | doub | 1.22Å | 1.25Å | |
| C8 | O82 | sing | 1.36Å | 1.25Å | |
| O82 | HO | sing | 0.98Å | 0.95Å | |
| N7 | HN7 | sing | 1.02Å | 1.00Å | |
| C9 | H91 | sing | 1.10Å | 1.10Å | |
| C9 | H92 | sing | 1.10Å | 1.10Å | |
| C9 | H93 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.10Å | 1.10Å | |
| C10 | H103 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | OXT | 151.8° | 122.3° |
| O1 | C1 | C2 | 122.8° | 125.7° |
| OXT | C1 | C2 | 34.5° | 112.0° |
| C1 | OXT | HXT | 151.8° | 115.5° |
| C1 | C2 | C21 | 109.9° | 113.4° |
| C1 | C2 | C3 | 112.2° | 108.7° |
| C1 | C2 | H2 | 108.0° | 105.0° |
| C21 | C2 | C3 | 111.5° | 114.1° |
| C21 | C2 | H2 | 108.7° | 106.0° |
| C2 | C21 | O22 | 107.3° | 108.9° |
| C2 | C21 | C9 | 108.0° | 110.5° |
| C2 | C21 | C10 | 115.1° | 114.6° |
| C3 | C2 | H2 | 106.3° | 109.1° |
| C2 | C3 | S4 | 112.3° | 110.0° |
| C2 | C3 | N7 | 113.5° | 112.0° |
| C2 | C3 | H3 | 104.2° | 108.3° |
| O22 | C21 | C9 | 107.7° | 105.3° |
| O22 | C21 | C10 | 108.8° | 108.5° |
| C21 | O22 | HOM | 109.5° | 106.0° |
| C9 | C21 | C10 | 109.7° | 108.6° |
| C21 | C9 | H91 | 109.5° | 111.0° |
| C21 | C9 | H92 | 109.5° | 110.7° |
| C21 | C9 | H93 | 109.5° | 112.3° |
| C21 | C10 | H101 | 109.5° | 112.1° |
| C21 | C10 | H102 | 109.5° | 110.4° |
| C21 | C10 | H103 | 109.5° | 112.1° |
| S4 | C3 | N7 | 108.3° | 108.2° |
| S4 | C3 | H3 | 109.8° | 108.7° |
| C3 | S4 | C5 | 94.8° | 93.6° |
| N7 | C3 | H3 | 108.6° | 109.6° |
| C3 | N7 | C6 | 109.7° | 107.6° |
| C3 | N7 | HN7 | 109.4° | 107.7° |
| S4 | C5 | C51 | 109.8° | 110.0° |
| S4 | C5 | C52 | 108.3° | 107.9° |
| S4 | C5 | C6 | 103.6° | 101.4° |
| C51 | C5 | C52 | 111.2° | 110.4° |
| C51 | C5 | C6 | 110.8° | 111.9° |
| C5 | C51 | H511 | 109.5° | 110.5° |
| C5 | C51 | H512 | 109.5° | 110.5° |
| C5 | C51 | H513 | 109.5° | 110.6° |
| C52 | C5 | C6 | 112.8° | 114.6° |
| C5 | C52 | H521 | 109.4° | 110.5° |
| C5 | C52 | H522 | 109.5° | 110.5° |
| C5 | C52 | H523 | 109.5° | 110.6° |
| C5 | C6 | C8 | 109.8° | 113.0° |
| C5 | C6 | N7 | 110.2° | 108.3° |
| C5 | C6 | H6 | 110.0° | 111.6° |
| H511 | C51 | H512 | 109.5° | 108.4° |
| H511 | C51 | H513 | 109.5° | 108.4° |
| H512 | C51 | H513 | 109.4° | 108.4° |
| H521 | C52 | H522 | 109.5° | 108.3° |
| H521 | C52 | H523 | 109.5° | 108.4° |
| H522 | C52 | H523 | 109.5° | 108.4° |
| C8 | C6 | N7 | 113.0° | 107.3° |
| C8 | C6 | H6 | 107.0° | 106.6° |
| C6 | C8 | O81 | 117.6° | 125.0° |
| C6 | C8 | O82 | 116.2° | 110.7° |
| N7 | C6 | H6 | 106.6° | 109.9° |
| C6 | N7 | HN7 | 109.4° | 108.4° |
| O81 | C8 | O82 | 126.2° | 124.3° |
| C8 | O82 | HO | 109.5° | 111.9° |
| H91 | C9 | H92 | 109.5° | 106.1° |
| H91 | C9 | H93 | 109.4° | 108.6° |
| H92 | C9 | H93 | 109.5° | 108.0° |
| H101 | C10 | H102 | 109.5° | 105.7° |
| H101 | C10 | H103 | 109.4° | 108.4° |
| H102 | C10 | H103 | 109.5° | 107.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | OXT | C2 | 46.2° | 179.8° |
| O1 | C1 | OXT | HXT | 180.0° | 0.0° |
| O1 | C1 | C2 | C21 | 83.1° | 94.7° |
| O1 | C1 | C2 | C3 | 41.6° | 33.4° |
| O1 | C1 | C2 | H2 | 158.4° | 150.0° |
| OXT | C1 | C2 | C21 | 120.8° | 85.6° |
| OXT | C1 | C2 | C3 | 114.5° | 146.3° |
| OXT | C1 | C2 | H2 | 2.3° | 29.7° |
| C2 | C1 | OXT | HXT | 133.8° | 179.7° |
| C1 | C2 | C21 | C3 | 125.1° | 125.2° |
| C1 | C2 | C21 | H2 | 118.1° | 114.7° |
| C1 | C2 | C3 | H2 | 117.9° | 114.0° |
| C1 | C2 | C21 | O22 | 29.8° | 175.2° |
| C1 | C2 | C21 | C9 | 145.6° | 60.0° |
| C1 | C2 | C21 | C10 | 91.5° | 63.1° |
| C1 | C2 | C3 | S4 | 55.6° | 58.7° |
| C1 | C2 | C3 | N7 | 178.8° | 179.1° |
| C1 | C2 | C3 | H3 | 63.2° | 60.0° |
| C21 | C2 | C3 | H2 | 118.3° | 118.3° |
| C2 | C21 | O22 | C9 | 116.0° | 118.6° |
| C2 | C21 | O22 | C10 | 125.1° | 125.3° |
| C2 | C21 | C9 | C10 | 126.1° | 126.5° |
| C2 | C21 | O22 | HOM | 57.0° | 24.2° |
| C21 | C2 | C3 | S4 | 179.4° | 173.6° |
| C21 | C2 | C3 | N7 | 57.4° | 53.3° |
| C21 | C2 | C3 | H3 | 60.6° | 67.7° |
| C2 | C21 | C9 | H91 | 106.1° | 54.9° |
| C2 | C21 | C9 | H92 | 133.9° | 172.4° |
| C2 | C21 | C9 | H93 | 13.8° | 66.8° |
| C2 | C21 | C10 | H101 | 14.7° | 58.5° |
| C2 | C21 | C10 | H102 | 105.3° | 176.1° |
| C2 | C21 | C10 | H103 | 134.6° | 63.6° |
| C3 | C2 | C21 | O22 | 154.8° | 50.1° |
| C3 | C2 | C21 | C9 | 89.3° | 65.2° |
| C3 | C2 | C21 | C10 | 33.6° | 171.7° |
| C2 | C3 | S4 | N7 | 126.1° | 122.6° |
| C2 | C3 | S4 | H3 | 115.5° | 118.5° |
| C2 | C3 | N7 | H3 | 115.4° | 120.2° |
| C2 | C3 | S4 | C5 | 119.3° | 121.0° |
| C2 | C3 | N7 | C6 | 97.7° | 93.3° |
| C2 | C3 | N7 | HN7 | 22.3° | 150.1° |
| H2 | C2 | C21 | O22 | 88.3° | 70.0° |
| H2 | C2 | C21 | C9 | 27.6° | 174.7° |
| H2 | C2 | C21 | C10 | 150.5° | 51.6° |
| H2 | C2 | C3 | S4 | 62.3° | 55.3° |
| H2 | C2 | C3 | N7 | 61.0° | 65.1° |
| H2 | C2 | C3 | H3 | 178.9° | 174.0° |
| O22 | C21 | C9 | C10 | 118.3° | 116.0° |
| O22 | C21 | C9 | H91 | 138.3° | 62.6° |
| O22 | C21 | C9 | H92 | 18.3° | 54.9° |
| O22 | C21 | C9 | H93 | 101.7° | 175.7° |
| O22 | C21 | C10 | H101 | 135.1° | 63.4° |
| O22 | C21 | C10 | H102 | 15.1° | 54.2° |
| O22 | C21 | C10 | H103 | 104.9° | 174.5° |
| C9 | C21 | O22 | HOM | 173.0° | 142.7° |
| C21 | C9 | H91 | H92 | 120.0° | 120.3° |
| C21 | C9 | H91 | H93 | 120.0° | 123.9° |
| C21 | C9 | H92 | H93 | 120.0° | 123.3° |
| C9 | C21 | C10 | H101 | 107.3° | 177.3° |
| C9 | C21 | C10 | H102 | 132.7° | 59.8° |
| C9 | C21 | C10 | H103 | 12.7° | 60.5° |
| C10 | C21 | O22 | HOM | 68.2° | 101.1° |
| C10 | C21 | C9 | H91 | 20.0° | 178.6° |
| C10 | C21 | C9 | H92 | 100.0° | 61.1° |
| C10 | C21 | C9 | H93 | 140.0° | 59.6° |
| C21 | C10 | H101 | H102 | 120.0° | 120.3° |
| C21 | C10 | H101 | H103 | 120.0° | 124.2° |
| C21 | C10 | H102 | H103 | 120.0° | 122.8° |
| S4 | C3 | N7 | H3 | 119.2° | 118.4° |
| C3 | S4 | C5 | C51 | 132.7° | 141.8° |
| C3 | S4 | C5 | C52 | 105.7° | 97.6° |
| C3 | S4 | C5 | C6 | 14.3° | 23.2° |
| S4 | C3 | N7 | C6 | 27.7° | 28.1° |
| S4 | C3 | N7 | HN7 | 147.7° | 88.5° |
| N7 | C3 | S4 | C5 | 6.8° | 1.7° |
| C3 | N7 | C6 | C5 | 40.4° | 48.2° |
| C3 | N7 | C6 | C8 | 163.7° | 170.5° |
| C3 | N7 | C6 | HN7 | 120.0° | 116.2° |
| C3 | N7 | C6 | H6 | 79.0° | 73.9° |
| H3 | C3 | S4 | C5 | 125.2° | 120.6° |
| H3 | C3 | N7 | C6 | 146.9° | 146.5° |
| H3 | C3 | N7 | HN7 | 93.1° | 29.9° |
| S4 | C5 | C51 | C52 | 119.8° | 119.0° |
| S4 | C5 | C51 | C6 | 113.8° | 112.0° |
| S4 | C5 | C52 | C6 | 114.0° | 112.2° |
| S4 | C5 | C51 | H511 | 161.3° | 30.0° |
| S4 | C5 | C51 | H512 | 78.6° | 89.9° |
| S4 | C5 | C51 | H513 | 41.3° | 150.0° |
| S4 | C5 | C52 | H521 | 85.3° | 78.2° |
| S4 | C5 | C52 | H522 | 34.7° | 41.7° |
| S4 | C5 | C52 | H523 | 154.7° | 161.8° |
| S4 | C5 | C6 | C8 | 158.1° | 162.9° |
| S4 | C5 | C6 | N7 | 32.9° | 44.1° |
| S4 | C5 | C6 | H6 | 84.4° | 77.0° |
| C51 | C5 | C52 | C6 | 125.3° | 127.5° |
| C5 | C51 | H511 | H512 | 120.0° | 121.2° |
| C5 | C51 | H511 | H513 | 120.0° | 121.3° |
| C5 | C51 | H512 | H513 | 120.0° | 121.4° |
| C51 | C5 | C52 | H521 | 35.4° | 161.5° |
| C51 | C5 | C52 | H522 | 155.4° | 78.6° |
| C51 | C5 | C52 | H523 | 84.6° | 41.5° |
| C51 | C5 | C6 | C8 | 84.3° | 79.9° |
| C51 | C5 | C6 | N7 | 150.6° | 161.3° |
| C51 | C5 | C6 | H6 | 33.3° | 40.3° |
| C52 | C5 | C51 | H511 | 41.5° | 89.0° |
| C52 | C5 | C51 | H512 | 161.5° | 151.0° |
| C52 | C5 | C51 | H513 | 78.5° | 31.0° |
| C5 | C52 | H521 | H522 | 120.0° | 121.2° |
| C5 | C52 | H521 | H523 | 120.0° | 121.3° |
| C5 | C52 | H522 | H523 | 120.0° | 121.3° |
| C52 | C5 | C6 | C8 | 41.2° | 46.9° |
| C52 | C5 | C6 | N7 | 83.9° | 71.9° |
| C52 | C5 | C6 | H6 | 158.8° | 167.0° |
| C6 | C5 | C51 | H511 | 84.9° | 142.0° |
| C6 | C5 | C51 | H512 | 35.1° | 22.0° |
| C6 | C5 | C51 | H513 | 155.1° | 98.0° |
| C6 | C5 | C52 | H521 | 160.7° | 34.0° |
| C6 | C5 | C52 | H522 | 79.3° | 153.9° |
| C6 | C5 | C52 | H523 | 40.7° | 86.1° |
| C5 | C6 | C8 | N7 | 123.5° | 119.3° |
| C5 | C6 | C8 | H6 | 119.4° | 123.0° |
| C5 | C6 | N7 | H6 | 119.4° | 122.1° |
| C5 | C6 | C8 | O81 | 78.1° | 117.0° |
| C5 | C6 | C8 | O82 | 102.1° | 63.1° |
| C5 | C6 | N7 | HN7 | 160.4° | 68.0° |
| H511 | C51 | H512 | H513 | 120.0° | 117.4° |
| H521 | C52 | H522 | H523 | 120.0° | 117.4° |
| C8 | C6 | N7 | H6 | 117.3° | 115.6° |
| C6 | C8 | O81 | O82 | 179.8° | 179.8° |
| C6 | C8 | O82 | HO | 179.8° | 179.9° |
| C8 | C6 | N7 | HN7 | 76.3° | 54.3° |
| N7 | C6 | C8 | O81 | 158.4° | 2.3° |
| N7 | C6 | C8 | O82 | 21.4° | 177.5° |
| H6 | C6 | C8 | O81 | 41.3° | 120.0° |
| H6 | C6 | C8 | O82 | 138.5° | 59.8° |
| H6 | C6 | N7 | HN7 | 41.0° | 169.9° |
| O81 | C8 | O82 | HO | 0.0° | 0.1° |
| H91 | C9 | H92 | H93 | 120.0° | 116.2° |
| H101 | C10 | H102 | H103 | 120.0° | 115.8° |
