A1INE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O16 | S14 | doub | 1.42Å | 1.42Å | |
| S14 | O15 | doub | 1.42Å | 1.52Å | |
| S14 | O17 | sing | 1.52Å | 1.42Å | |
| S14 | N13 | sing | 1.66Å | 1.65Å | |
| N13 | P10 | sing | 1.64Å | 1.62Å | |
| P10 | O12 | doub | 1.48Å | 1.50Å | |
| P10 | N11 | sing | 1.68Å | 1.66Å | |
| P10 | N7 | sing | 1.64Å | 1.67Å | |
| N7 | C8 | sing | 1.33Å | 1.36Å | |
| N7 | C6 | sing | 1.46Å | 1.48Å | |
| O9 | C8 | doub | 1.21Å | 1.23Å | |
| C8 | C2 | sing | 1.50Å | 1.51Å | |
| C6 | C5 | sing | 1.53Å | 1.54Å | |
| C4 | C2 | sing | 1.53Å | 1.53Å | |
| C4 | C5 | sing | 1.53Å | 1.54Å | |
| N1 | C2 | sing | 1.47Å | 1.46Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| N13 | H8 | sing | 0.97Å | 1.00Å | |
| N1 | H9 | sing | 1.01Å | 1.00Å | |
| N1 | H10 | sing | 1.01Å | 1.00Å | |
| N11 | H12 | sing | 1.01Å | 1.00Å | |
| N11 | H13 | sing | 1.01Å | 1.00Å | |
| O17 | H11 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O16 | S14 | O15 | 108.7° | 123.2° |
| O16 | S14 | O17 | 121.2° | 106.4° |
| O16 | S14 | N13 | 106.6° | 106.4° |
| O15 | S14 | O17 | 106.2° | 106.4° |
| O15 | S14 | N13 | 110.0° | 106.4° |
| O17 | S14 | N13 | 103.7° | 107.3° |
| S14 | O17 | H11 | 109.5° | 114.0° |
| S14 | N13 | P10 | 124.3° | 120.0° |
| S14 | N13 | H8 | 105.6° | 120.0° |
| N13 | P10 | O12 | 112.4° | 109.5° |
| N13 | P10 | N11 | 103.5° | 109.5° |
| N13 | P10 | N7 | 115.2° | 109.5° |
| P10 | N13 | H8 | 105.7° | 120.0° |
| O12 | P10 | N11 | 105.6° | 109.5° |
| O12 | P10 | N7 | 111.6° | 109.5° |
| N11 | P10 | N7 | 107.5° | 109.5° |
| P10 | N11 | H12 | 109.5° | 111.0° |
| P10 | N11 | H13 | 109.5° | 111.0° |
| P10 | N7 | C8 | 122.5° | 117.9° |
| P10 | N7 | C6 | 115.0° | 118.0° |
| C8 | N7 | C6 | 122.5° | 124.1° |
| N7 | C8 | O9 | 122.6° | 118.2° |
| N7 | C8 | C2 | 121.0° | 123.5° |
| N7 | C6 | C5 | 115.1° | 110.5° |
| N7 | C6 | H6 | 108.1° | 109.3° |
| N7 | C6 | H7 | 108.1° | 109.1° |
| O9 | C8 | C2 | 116.4° | 118.3° |
| C8 | C2 | C4 | 110.7° | 109.9° |
| C8 | C2 | N1 | 111.6° | 109.3° |
| C8 | C2 | H1 | 107.7° | 109.4° |
| C6 | C5 | C4 | 110.4° | 108.7° |
| C6 | C5 | H4 | 109.2° | 109.7° |
| C6 | C5 | H5 | 109.2° | 109.7° |
| C5 | C6 | H6 | 108.0° | 109.3° |
| C5 | C6 | H7 | 108.0° | 109.4° |
| C2 | C4 | C5 | 106.2° | 108.4° |
| C4 | C2 | N1 | 110.9° | 109.4° |
| C4 | C2 | H1 | 107.4° | 109.4° |
| C2 | C4 | H2 | 110.3° | 109.7° |
| C2 | C4 | H3 | 110.3° | 109.7° |
| C5 | C4 | H2 | 110.3° | 109.7° |
| C5 | C4 | H3 | 110.3° | 109.7° |
| C4 | C5 | H4 | 109.2° | 109.6° |
| C4 | C5 | H5 | 109.3° | 109.6° |
| N1 | C2 | H1 | 108.3° | 109.4° |
| C2 | N1 | H9 | 109.5° | 111.1° |
| C2 | N1 | H10 | 109.4° | 111.0° |
| H2 | C4 | H3 | 109.5° | 109.7° |
| H4 | C5 | H5 | 109.5° | 109.6° |
| H6 | C6 | H7 | 109.5° | 109.3° |
| H9 | N1 | H10 | 109.5° | 111.0° |
| H12 | N11 | H13 | 109.4° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O16 | S14 | O15 | O17 | 131.9° | 123.0° |
| O16 | S14 | O15 | N13 | 116.4° | 122.9° |
| O16 | S14 | O17 | N13 | 119.5° | 113.5° |
| O16 | S14 | N13 | P10 | 172.0° | 48.6° |
| O16 | S14 | N13 | H8 | 66.0° | 131.5° |
| O16 | S14 | O17 | H11 | 124.6° | 66.4° |
| O15 | S14 | O17 | N13 | 116.0° | 113.6° |
| O15 | S14 | N13 | P10 | 54.2° | 178.5° |
| O15 | S14 | N13 | H8 | 176.3° | 1.4° |
| O15 | S14 | O17 | H11 | 0.0° | 66.5° |
| O17 | S14 | N13 | P10 | 59.0° | 64.9° |
| O17 | S14 | N13 | H8 | 63.0° | 114.9° |
| S14 | N13 | P10 | H8 | 122.0° | 179.9° |
| S14 | N13 | P10 | O12 | 10.0° | 59.9° |
| S14 | N13 | P10 | N11 | 103.5° | 60.0° |
| S14 | N13 | P10 | N7 | 139.4° | 179.9° |
| N13 | S14 | O17 | H11 | 116.0° | 180.0° |
| N13 | P10 | O12 | N11 | 112.2° | 120.0° |
| N13 | P10 | O12 | N7 | 131.3° | 120.0° |
| N13 | P10 | N11 | N7 | 122.4° | 120.0° |
| N13 | P10 | N7 | C8 | 71.6° | 45.0° |
| N13 | P10 | N7 | C6 | 110.0° | 135.0° |
| N13 | P10 | N11 | H12 | 180.0° | 64.0° |
| N13 | P10 | N11 | H13 | 60.0° | 60.0° |
| O12 | P10 | N11 | N7 | 119.3° | 120.0° |
| O12 | P10 | N7 | C8 | 158.6° | 165.0° |
| O12 | P10 | N7 | C6 | 19.9° | 15.0° |
| O12 | P10 | N13 | H8 | 132.0° | 119.9° |
| O12 | P10 | N11 | H12 | 61.6° | 56.0° |
| O12 | P10 | N11 | H13 | 58.3° | 180.0° |
| N11 | P10 | N7 | C8 | 43.2° | 75.0° |
| N11 | P10 | N7 | C6 | 135.2° | 105.0° |
| N11 | P10 | N13 | H8 | 18.5° | 120.1° |
| P10 | N11 | H12 | H13 | 120.0° | 124.0° |
| P10 | N7 | C8 | C6 | 178.4° | 180.0° |
| P10 | N7 | C8 | O9 | 2.0° | 2.2° |
| P10 | N7 | C8 | C2 | 177.2° | 177.7° |
| P10 | N7 | C6 | C5 | 173.7° | 160.9° |
| P10 | N7 | C6 | H6 | 65.5° | 40.6° |
| P10 | N7 | C6 | H7 | 52.9° | 78.9° |
| N7 | P10 | N13 | H8 | 98.6° | 0.1° |
| N7 | P10 | N11 | H12 | 57.6° | 176.0° |
| N7 | P10 | N11 | H13 | 177.6° | 60.0° |
| N7 | C8 | O9 | C2 | 179.2° | 180.0° |
| C8 | N7 | C6 | C5 | 4.8° | 19.1° |
| N7 | C8 | C2 | C4 | 29.6° | 17.6° |
| N7 | C8 | C2 | N1 | 153.7° | 137.7° |
| N7 | C8 | C2 | H1 | 87.6° | 102.5° |
| C8 | N7 | C6 | H6 | 116.1° | 139.4° |
| C8 | N7 | C6 | H7 | 125.6° | 101.2° |
| C6 | N7 | C8 | O9 | 179.6° | 177.8° |
| C6 | N7 | C8 | C2 | 1.2° | 2.2° |
| N7 | C6 | C5 | H6 | 120.8° | 120.3° |
| N7 | C6 | C5 | H7 | 120.8° | 120.1° |
| N7 | C6 | C5 | C4 | 36.6° | 50.8° |
| N7 | C6 | C5 | H4 | 156.7° | 69.0° |
| N7 | C6 | C5 | H5 | 83.6° | 170.6° |
| N7 | C6 | H6 | H7 | 117.5° | 119.3° |
| O9 | C8 | C2 | C4 | 151.2° | 162.4° |
| O9 | C8 | C2 | N1 | 27.1° | 42.4° |
| O9 | C8 | C2 | H1 | 91.6° | 77.4° |
| C8 | C2 | C4 | N1 | 124.5° | 120.0° |
| C8 | C2 | C4 | H1 | 117.3° | 120.2° |
| C8 | C2 | C4 | C5 | 59.1° | 48.9° |
| C8 | C2 | N1 | H1 | 118.4° | 119.8° |
| C8 | C2 | C4 | H2 | 178.6° | 168.6° |
| C8 | C2 | C4 | H3 | 60.4° | 70.8° |
| C8 | C2 | N1 | H9 | 180.0° | 59.8° |
| C8 | C2 | N1 | H10 | 60.0° | 64.2° |
| C6 | C5 | C4 | C2 | 63.1° | 67.6° |
| C6 | C5 | C4 | H4 | 120.1° | 119.8° |
| C6 | C5 | C4 | H5 | 120.2° | 119.9° |
| C6 | C5 | C4 | H2 | 177.4° | 172.7° |
| C6 | C5 | C4 | H3 | 56.4° | 52.1° |
| C6 | C5 | H4 | H5 | 119.5° | 120.5° |
| C5 | C6 | H6 | H7 | 117.4° | 119.7° |
| C2 | C4 | C5 | H2 | 119.5° | 119.7° |
| C2 | C4 | C5 | H3 | 119.5° | 119.7° |
| C4 | C2 | N1 | H1 | 117.6° | 119.8° |
| C2 | C4 | H2 | H3 | 121.5° | 120.6° |
| C2 | C4 | C5 | H4 | 176.8° | 52.3° |
| C2 | C4 | C5 | H5 | 57.1° | 172.5° |
| C4 | C2 | N1 | H9 | 56.0° | 179.8° |
| C4 | C2 | N1 | H10 | 176.0° | 56.2° |
| C5 | C4 | C2 | N1 | 176.4° | 168.9° |
| C5 | C4 | C2 | H1 | 58.2° | 71.3° |
| C5 | C4 | H2 | H3 | 121.5° | 120.5° |
| C4 | C5 | H4 | H5 | 119.6° | 120.3° |
| C4 | C5 | C6 | H6 | 84.3° | 171.1° |
| C4 | C5 | C6 | H7 | 157.4° | 69.3° |
| N1 | C2 | C4 | H2 | 56.9° | 71.4° |
| N1 | C2 | C4 | H3 | 64.1° | 49.2° |
| C2 | N1 | H9 | H10 | 120.0° | 124.0° |
| H1 | C2 | C4 | H2 | 61.3° | 48.4° |
| H1 | C2 | C4 | H3 | 177.7° | 169.0° |
| H1 | C2 | N1 | H9 | 61.6° | 60.0° |
| H1 | C2 | N1 | H10 | 58.4° | 176.0° |
| H2 | C4 | C5 | H4 | 57.3° | 67.5° |
| H2 | C4 | C5 | H5 | 62.4° | 52.8° |
| H3 | C4 | C5 | H4 | 63.8° | 172.0° |
| H3 | C4 | C5 | H5 | 176.5° | 67.7° |
| H4 | C5 | C6 | H6 | 35.9° | 51.3° |
| H4 | C5 | C6 | H7 | 82.4° | 170.9° |
| H5 | C5 | C6 | H6 | 155.6° | 69.1° |
| H5 | C5 | C6 | H7 | 37.3° | 50.5° |
