AP3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.21Å | 1.24Å | |
| C1 | OXT | sing | 1.34Å | 1.41Å | |
| C1 | C2 | sing | 1.51Å | 1.55Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å | |
| C2 | C21 | sing | 1.53Å | 1.57Å | |
| C2 | C3 | sing | 1.53Å | 1.56Å | |
| C2 | H2 | sing | 1.09Å | 1.12Å | |
| C21 | O22 | sing | 1.43Å | 1.43Å | |
| C21 | C9 | sing | 1.53Å | 1.53Å | |
| C21 | C10 | sing | 1.53Å | 1.52Å | |
| O22 | HOM | sing | 0.97Å | 0.95Å | |
| C3 | S4 | sing | 1.85Å | 1.86Å | |
| C3 | N7 | sing | 1.49Å | 1.45Å | |
| C3 | H3 | sing | 1.09Å | 1.11Å | |
| S4 | C5 | sing | 1.84Å | 1.86Å | |
| C5 | C51 | sing | 1.53Å | 1.56Å | |
| C5 | C52 | sing | 1.53Å | 1.57Å | |
| C5 | C6 | sing | 1.54Å | 1.58Å | |
| C51 | H511 | sing | 1.09Å | 1.12Å | |
| C51 | H512 | sing | 1.09Å | 1.12Å | |
| C51 | H513 | sing | 1.09Å | 1.12Å | |
| C52 | H521 | sing | 1.09Å | 1.12Å | |
| C52 | H522 | sing | 1.09Å | 1.11Å | |
| C52 | H523 | sing | 1.09Å | 1.12Å | |
| C6 | C8 | sing | 1.51Å | 1.52Å | |
| C6 | N7 | sing | 1.46Å | 1.46Å | |
| C6 | H6 | sing | 1.09Å | 1.11Å | |
| C8 | O81 | doub | 1.21Å | 1.25Å | |
| C8 | O82 | sing | 1.34Å | 1.25Å | |
| O82 | HO | sing | 0.97Å | 0.95Å | |
| N7 | HN7 | sing | 1.01Å | 1.02Å | |
| C9 | H91 | sing | 1.09Å | 1.11Å | |
| C9 | H92 | sing | 1.09Å | 1.12Å | |
| C9 | H93 | sing | 1.09Å | 1.12Å | |
| C10 | H101 | sing | 1.09Å | 1.11Å | |
| C10 | H102 | sing | 1.09Å | 1.11Å | |
| C10 | H103 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | OXT | 123.3° | 120.0° |
| O1 | C1 | C2 | 121.7° | 120.0° |
| OXT | C1 | C2 | 115.0° | 120.0° |
| C1 | OXT | HXT | 123.3° | 120.0° |
| C1 | C2 | C21 | 113.2° | 109.5° |
| C1 | C2 | C3 | 109.3° | 109.5° |
| C1 | C2 | H2 | 108.0° | 109.4° |
| C21 | C2 | C3 | 112.3° | 109.5° |
| C21 | C2 | H2 | 104.7° | 109.5° |
| C2 | C21 | O22 | 110.3° | 109.5° |
| C2 | C21 | C9 | 110.8° | 109.5° |
| C2 | C21 | C10 | 109.7° | 109.5° |
| C3 | C2 | H2 | 109.0° | 109.4° |
| C2 | C3 | S4 | 111.9° | 111.4° |
| C2 | C3 | N7 | 109.7° | 111.4° |
| C2 | C3 | H3 | 106.9° | 111.2° |
| O22 | C21 | C9 | 108.5° | 109.5° |
| O22 | C21 | C10 | 108.6° | 109.5° |
| C21 | O22 | HOM | 110.3° | 106.9° |
| C9 | C21 | C10 | 108.9° | 109.5° |
| C21 | C9 | H91 | 110.8° | 109.5° |
| C21 | C9 | H92 | 111.7° | 109.5° |
| C21 | C9 | H93 | 111.7° | 109.5° |
| C21 | C10 | H101 | 109.8° | 109.5° |
| C21 | C10 | H102 | 112.1° | 109.4° |
| C21 | C10 | H103 | 112.1° | 109.5° |
| S4 | C3 | N7 | 107.2° | 99.6° |
| S4 | C3 | H3 | 109.4° | 111.4° |
| C3 | S4 | C5 | 92.3° | 97.2° |
| N7 | C3 | H3 | 111.7° | 111.4° |
| C3 | N7 | C6 | 109.5° | 112.4° |
| C3 | N7 | HN7 | 112.2° | 106.7° |
| S4 | C5 | C51 | 108.3° | 111.0° |
| S4 | C5 | C52 | 108.3° | 111.0° |
| S4 | C5 | C6 | 104.1° | 101.8° |
| C51 | C5 | C52 | 108.8° | 110.8° |
| C51 | C5 | C6 | 113.1° | 111.0° |
| C5 | C51 | H511 | 108.3° | 109.4° |
| C5 | C51 | H512 | 112.7° | 109.4° |
| C5 | C51 | H513 | 112.7° | 109.5° |
| C52 | C5 | C6 | 113.9° | 111.0° |
| C5 | C52 | H521 | 108.4° | 109.5° |
| C5 | C52 | H522 | 112.6° | 109.5° |
| C5 | C52 | H523 | 112.7° | 109.5° |
| C5 | C6 | C8 | 113.8° | 108.5° |
| C5 | C6 | N7 | 105.8° | 113.9° |
| C5 | C6 | H6 | 109.0° | 108.6° |
| H511 | C51 | H512 | 112.6° | 109.5° |
| H511 | C51 | H513 | 112.7° | 109.5° |
| H512 | C51 | H513 | 97.8° | 109.5° |
| H521 | C52 | H522 | 112.6° | 109.5° |
| H521 | C52 | H523 | 112.5° | 109.5° |
| H522 | C52 | H523 | 97.8° | 109.4° |
| C8 | C6 | N7 | 109.1° | 108.6° |
| C8 | C6 | H6 | 105.6° | 108.5° |
| C6 | C8 | O81 | 116.5° | 120.0° |
| C6 | C8 | O82 | 118.8° | 120.0° |
| N7 | C6 | H6 | 113.7° | 108.6° |
| C6 | N7 | HN7 | 112.1° | 106.7° |
| O81 | C8 | O82 | 124.6° | 120.0° |
| C8 | O82 | HO | 118.8° | 120.0° |
| H91 | C9 | H92 | 111.7° | 109.4° |
| H91 | C9 | H93 | 111.8° | 109.4° |
| H92 | C9 | H93 | 98.6° | 109.4° |
| H101 | C10 | H102 | 112.1° | 109.4° |
| H101 | C10 | H103 | 112.1° | 109.5° |
| H102 | C10 | H103 | 98.3° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | OXT | C2 | 179.1° | 180.0° |
| O1 | C1 | OXT | HXT | 180.0° | 0.1° |
| O1 | C1 | C2 | C21 | 117.3° | 0.0° |
| O1 | C1 | C2 | C3 | 116.7° | 120.1° |
| O1 | C1 | C2 | H2 | 1.8° | 120.0° |
| OXT | C1 | C2 | C21 | 63.6° | 180.0° |
| OXT | C1 | C2 | C3 | 62.4° | 60.0° |
| OXT | C1 | C2 | H2 | 179.1° | 60.0° |
| C2 | C1 | OXT | HXT | 0.9° | 179.9° |
| C1 | C2 | C21 | C3 | 124.4° | 120.0° |
| C1 | C2 | C21 | H2 | 117.4° | 119.9° |
| C1 | C2 | C3 | H2 | 117.9° | 119.9° |
| C1 | C2 | C21 | O22 | 48.1° | 180.0° |
| C1 | C2 | C21 | C9 | 168.2° | 60.0° |
| C1 | C2 | C21 | C10 | 71.5° | 60.0° |
| C1 | C2 | C3 | S4 | 153.2° | 174.4° |
| C1 | C2 | C3 | N7 | 34.4° | 64.1° |
| C1 | C2 | C3 | H3 | 87.0° | 60.7° |
| C21 | C2 | C3 | H2 | 115.6° | 120.1° |
| C2 | C21 | O22 | C9 | 121.5° | 120.0° |
| C2 | C21 | O22 | C10 | 120.3° | 120.0° |
| C2 | C21 | C9 | C10 | 120.8° | 120.0° |
| C2 | C21 | O22 | HOM | 180.0° | 60.0° |
| C21 | C2 | C3 | S4 | 80.3° | 65.6° |
| C21 | C2 | C3 | N7 | 160.9° | 175.8° |
| C21 | C2 | C3 | H3 | 39.6° | 59.3° |
| C2 | C21 | C9 | H91 | 180.0° | 180.0° |
| C2 | C21 | C9 | H92 | 54.7° | 60.0° |
| C2 | C21 | C9 | H93 | 54.7° | 60.0° |
| C2 | C21 | C10 | H101 | 180.0° | 60.0° |
| C2 | C21 | C10 | H102 | 54.7° | 180.0° |
| C2 | C21 | C10 | H103 | 54.8° | 60.0° |
| C3 | C2 | C21 | O22 | 76.3° | 60.0° |
| C3 | C2 | C21 | C9 | 43.8° | 180.0° |
| C3 | C2 | C21 | C10 | 164.1° | 60.0° |
| C2 | C3 | S4 | N7 | 120.3° | 117.7° |
| C2 | C3 | S4 | H3 | 118.3° | 124.7° |
| C2 | C3 | N7 | H3 | 118.4° | 124.8° |
| C2 | C3 | S4 | C5 | 109.3° | 149.7° |
| C2 | C3 | N7 | C6 | 84.3° | 158.1° |
| C2 | C3 | N7 | HN7 | 150.5° | 85.3° |
| H2 | C2 | C21 | O22 | 165.5° | 60.0° |
| H2 | C2 | C21 | C9 | 74.4° | 60.0° |
| H2 | C2 | C21 | C10 | 45.9° | 179.9° |
| H2 | C2 | C3 | S4 | 35.3° | 54.5° |
| H2 | C2 | C3 | N7 | 83.5° | 55.8° |
| H2 | C2 | C3 | H3 | 155.2° | 179.4° |
| O22 | C21 | C9 | C10 | 118.0° | 120.0° |
| O22 | C21 | C9 | H91 | 58.9° | 60.0° |
| O22 | C21 | C9 | H92 | 175.9° | 180.0° |
| O22 | C21 | C9 | H93 | 66.5° | 60.0° |
| O22 | C21 | C10 | H101 | 59.4° | 180.0° |
| O22 | C21 | C10 | H102 | 65.9° | 60.0° |
| O22 | C21 | C10 | H103 | 175.4° | 60.0° |
| C9 | C21 | O22 | HOM | 58.5° | 60.0° |
| C21 | C9 | H91 | H92 | 125.2° | 120.0° |
| C21 | C9 | H91 | H93 | 125.3° | 120.0° |
| C21 | C9 | H92 | H93 | 117.6° | 120.0° |
| C9 | C21 | C10 | H101 | 58.6° | 60.0° |
| C9 | C21 | C10 | H102 | 176.1° | 60.0° |
| C9 | C21 | C10 | H103 | 66.7° | 180.0° |
| C10 | C21 | O22 | HOM | 59.7° | 180.0° |
| C10 | C21 | C9 | H91 | 59.2° | 60.0° |
| C10 | C21 | C9 | H92 | 66.0° | 60.0° |
| C10 | C21 | C9 | H93 | 175.5° | 180.0° |
| C21 | C10 | H101 | H102 | 125.3° | 119.9° |
| C21 | C10 | H101 | H103 | 125.2° | 120.0° |
| C21 | C10 | H102 | H103 | 118.0° | 120.0° |
| S4 | C3 | N7 | H3 | 119.9° | 117.6° |
| C3 | S4 | C5 | C51 | 136.0° | 134.2° |
| C3 | S4 | C5 | C52 | 106.2° | 102.1° |
| C3 | S4 | C5 | C6 | 15.4° | 16.0° |
| S4 | C3 | N7 | C6 | 37.5° | 40.4° |
| S4 | C3 | N7 | HN7 | 87.7° | 157.0° |
| N7 | C3 | S4 | C5 | 11.0° | 32.0° |
| C3 | N7 | C6 | C5 | 50.2° | 32.4° |
| C3 | N7 | C6 | C8 | 173.1° | 88.6° |
| C3 | N7 | C6 | HN7 | 125.2° | 116.6° |
| C3 | N7 | C6 | H6 | 69.3° | 153.6° |
| H3 | C3 | S4 | C5 | 132.4° | 85.6° |
| H3 | C3 | N7 | C6 | 157.4° | 77.2° |
| H3 | C3 | N7 | HN7 | 32.1° | 39.4° |
| S4 | C5 | C51 | C52 | 117.6° | 123.8° |
| S4 | C5 | C51 | C6 | 114.8° | 112.4° |
| S4 | C5 | C52 | C6 | 115.3° | 112.4° |
| S4 | C5 | C51 | H511 | 180.0° | 67.6° |
| S4 | C5 | C51 | H512 | 54.8° | 52.4° |
| S4 | C5 | C51 | H513 | 54.7° | 172.4° |
| S4 | C5 | C52 | H521 | 180.0° | 67.6° |
| S4 | C5 | C52 | H522 | 54.7° | 172.4° |
| S4 | C5 | C52 | H523 | 54.8° | 52.4° |
| S4 | C5 | C6 | C8 | 158.3° | 115.4° |
| S4 | C5 | C6 | N7 | 38.5° | 5.7° |
| S4 | C5 | C6 | H6 | 84.1° | 126.8° |
| C51 | C5 | C52 | C6 | 127.2° | 123.8° |
| C5 | C51 | H511 | H512 | 125.3° | 119.9° |
| C5 | C51 | H511 | H513 | 125.3° | 120.0° |
| C5 | C51 | H512 | H513 | 118.6° | 120.0° |
| C51 | C5 | C52 | H521 | 62.4° | 56.2° |
| C51 | C5 | C52 | H522 | 172.3° | 63.8° |
| C51 | C5 | C52 | H523 | 62.8° | 176.3° |
| C51 | C5 | C6 | C8 | 84.3° | 126.4° |
| C51 | C5 | C6 | N7 | 155.9° | 112.5° |
| C51 | C5 | C6 | H6 | 33.2° | 8.6° |
| C52 | C5 | C51 | H511 | 62.4° | 56.2° |
| C52 | C5 | C51 | H512 | 62.8° | 176.2° |
| C52 | C5 | C51 | H513 | 172.3° | 63.7° |
| C5 | C52 | H521 | H522 | 125.3° | 120.0° |
| C5 | C52 | H521 | H523 | 125.2° | 120.0° |
| C5 | C52 | H522 | H523 | 118.6° | 120.0° |
| C52 | C5 | C6 | C8 | 40.6° | 2.7° |
| C52 | C5 | C6 | N7 | 79.2° | 123.8° |
| C52 | C5 | C6 | H6 | 158.1° | 115.1° |
| C6 | C5 | C51 | H511 | 65.2° | 180.0° |
| C6 | C5 | C51 | H512 | 169.6° | 60.0° |
| C6 | C5 | C51 | H513 | 60.1° | 60.0° |
| C6 | C5 | C52 | H521 | 64.8° | 180.0° |
| C6 | C5 | C52 | H522 | 60.5° | 60.0° |
| C6 | C5 | C52 | H523 | 170.1° | 60.0° |
| C5 | C6 | C8 | N7 | 117.9° | 124.3° |
| C5 | C6 | C8 | H6 | 119.5° | 117.9° |
| C5 | C6 | N7 | H6 | 119.5° | 121.2° |
| C5 | C6 | C8 | O81 | 111.7° | 95.7° |
| C5 | C6 | C8 | O82 | 72.2° | 84.3° |
| C5 | C6 | N7 | HN7 | 75.0° | 149.0° |
| H511 | C51 | H512 | H513 | 118.6° | 120.1° |
| H521 | C52 | H522 | H523 | 118.5° | 120.0° |
| C8 | C6 | N7 | H6 | 117.6° | 117.8° |
| C6 | C8 | O81 | O82 | 175.9° | 180.0° |
| C6 | C8 | O82 | HO | 180.0° | 180.0° |
| C8 | C6 | N7 | HN7 | 47.8° | 28.0° |
| N7 | C6 | C8 | O81 | 6.2° | 28.6° |
| N7 | C6 | C8 | O82 | 169.9° | 151.4° |
| H6 | C6 | C8 | O81 | 128.8° | 146.4° |
| H6 | C6 | C8 | O82 | 47.3° | 33.5° |
| H6 | C6 | N7 | HN7 | 165.4° | 89.8° |
| O81 | C8 | O82 | HO | 4.2° | 0.0° |
| H91 | C9 | H92 | H93 | 117.7° | 119.9° |
| H101 | C10 | H102 | H103 | 118.0° | 120.0° |
