A1ANT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | sing | 1.43Å | 1.42Å | |
| C1 | C2 | sing | 1.54Å | 1.53Å | |
| C2 | O2 | sing | 1.43Å | 1.43Å | |
| O2 | P1 | sing | 1.61Å | 1.61Å | |
| P1 | O3 | sing | 1.61Å | 1.49Å | |
| P1 | O4 | sing | 1.61Å | 1.61Å | |
| O4 | P2 | sing | 1.61Å | 1.60Å | |
| P2 | O5 | sing | 1.61Å | 1.54Å | |
| P2 | O6 | sing | 1.61Å | 1.61Å | |
| O6 | P3 | sing | 1.61Å | 1.61Å | |
| P3 | O7 | sing | 1.61Å | 1.52Å | |
| P3 | O8 | sing | 1.61Å | 1.51Å | |
| P3 | O9 | doub | 1.48Å | 1.52Å | |
| P2 | O10 | doub | 1.48Å | 1.50Å | |
| P1 | O11 | doub | 1.48Å | 1.50Å | |
| C2 | C3 | sing | 1.54Å | 1.53Å | |
| C3 | O12 | sing | 1.44Å | 1.42Å | |
| O12 | C4 | sing | 1.44Å | 1.42Å | |
| C4 | N1 | sing | 1.47Å | 1.48Å | |
| N1 | C5 | sing | 1.35Å | 1.38Å | |
| C5 | N2 | sing | 1.35Å | 1.37Å | |
| C5 | O13 | doub | 1.22Å | 1.22Å | |
| N1 | C6 | sing | 1.37Å | 1.39Å | |
| C6 | C7 | doub | 1.35Å | 1.34Å | |
| C7 | C8 | sing | 1.51Å | 1.51Å | |
| C7 | C9 | sing | 1.42Å | 1.45Å | |
| C9 | O14 | doub | 1.22Å | 1.22Å | |
| C1 | C4 | sing | 1.54Å | 1.54Å | |
| N2 | C9 | sing | 1.35Å | 1.38Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.08Å | 1.08Å | |
| N2 | H7 | sing | 0.97Å | 1.00Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| O3 | H12 | sing | 0.97Å | 0.95Å | |
| O5 | H13 | sing | 0.97Å | 0.95Å | |
| O7 | H14 | sing | 0.97Å | 0.95Å | |
| O8 | H15 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 110.8° | 110.5° |
| O1 | C1 | C4 | 113.6° | 110.5° |
| O1 | C1 | H2 | 110.9° | 110.5° |
| C1 | O1 | H1 | 109.5° | 114.0° |
| C1 | C2 | O2 | 112.8° | 110.5° |
| C1 | C2 | C3 | 105.2° | 104.1° |
| C2 | C1 | C4 | 102.9° | 104.1° |
| C2 | C1 | H2 | 109.2° | 110.5° |
| C1 | C2 | H3 | 109.7° | 110.5° |
| C2 | O2 | P1 | 114.2° | 123.0° |
| O2 | C2 | C3 | 107.9° | 110.5° |
| O2 | C2 | H3 | 111.3° | 110.5° |
| O2 | P1 | O3 | 108.9° | 109.5° |
| O2 | P1 | O4 | 103.4° | 109.4° |
| O2 | P1 | O11 | 107.0° | 109.5° |
| O3 | P1 | O4 | 104.0° | 109.4° |
| O3 | P1 | O11 | 120.0° | 109.5° |
| P1 | O3 | H12 | 109.5° | 114.1° |
| P1 | O4 | P2 | 132.1° | 134.0° |
| O4 | P1 | O11 | 112.3° | 109.5° |
| O4 | P2 | O5 | 112.8° | 109.5° |
| O4 | P2 | O6 | 97.1° | 109.5° |
| O4 | P2 | O10 | 107.0° | 109.5° |
| O5 | P2 | O6 | 115.2° | 109.5° |
| O5 | P2 | O10 | 120.0° | 109.5° |
| P2 | O5 | H13 | 109.5° | 114.0° |
| P2 | O6 | P3 | 143.4° | 134.0° |
| O6 | P2 | O10 | 102.0° | 109.5° |
| O6 | P3 | O7 | 106.7° | 109.5° |
| O6 | P3 | O8 | 104.6° | 109.5° |
| O6 | P3 | O9 | 105.2° | 109.5° |
| O7 | P3 | O8 | 113.4° | 109.5° |
| O7 | P3 | O9 | 113.0° | 109.4° |
| P3 | O7 | H14 | 109.5° | 114.0° |
| O8 | P3 | O9 | 113.1° | 109.5° |
| P3 | O8 | H15 | 109.5° | 114.0° |
| C2 | C3 | O12 | 106.3° | 104.8° |
| C3 | C2 | H3 | 109.8° | 110.6° |
| C2 | C3 | H5 | 110.2° | 110.3° |
| C2 | C3 | H4 | 110.2° | 110.4° |
| C3 | O12 | C4 | 109.9° | 105.3° |
| O12 | C3 | H5 | 110.2° | 110.3° |
| O12 | C3 | H4 | 110.3° | 110.4° |
| O12 | C4 | N1 | 106.9° | 110.4° |
| O12 | C4 | C1 | 109.2° | 104.8° |
| O12 | C4 | H6 | 109.7° | 110.5° |
| C4 | N1 | C5 | 118.3° | 119.7° |
| C4 | N1 | C6 | 120.1° | 119.7° |
| N1 | C4 | C1 | 114.0° | 110.4° |
| N1 | C4 | H6 | 108.8° | 110.3° |
| N1 | C5 | N2 | 114.8° | 120.9° |
| N1 | C5 | O13 | 124.1° | 119.5° |
| C5 | N1 | C6 | 121.5° | 120.6° |
| N2 | C5 | O13 | 121.1° | 119.5° |
| C5 | N2 | C9 | 126.7° | 120.3° |
| C5 | N2 | H7 | 116.7° | 119.9° |
| N1 | C6 | C7 | 123.2° | 119.7° |
| N1 | C6 | H8 | 118.4° | 120.1° |
| C6 | C7 | C8 | 123.1° | 120.4° |
| C6 | C7 | C9 | 117.5° | 119.1° |
| C7 | C6 | H8 | 118.4° | 120.2° |
| C8 | C7 | C9 | 119.4° | 120.5° |
| C7 | C8 | H11 | 109.5° | 109.5° |
| C7 | C8 | H9 | 109.5° | 109.5° |
| C7 | C8 | H10 | 109.5° | 109.5° |
| C7 | C9 | O14 | 125.2° | 120.3° |
| C7 | C9 | N2 | 116.3° | 119.4° |
| O14 | C9 | N2 | 118.5° | 120.3° |
| C4 | C1 | H2 | 109.1° | 110.5° |
| C1 | C4 | H6 | 108.2° | 110.4° |
| C9 | N2 | H7 | 116.7° | 119.9° |
| H5 | C3 | H4 | 109.5° | 110.4° |
| H11 | C8 | H9 | 109.5° | 109.4° |
| H11 | C8 | H10 | 109.5° | 109.5° |
| H9 | C8 | H10 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | C4 | 121.8° | 118.6° |
| O1 | C1 | C2 | H2 | 122.4° | 122.7° |
| O1 | C1 | C2 | O2 | 138.1° | 122.7° |
| O1 | C1 | C2 | C3 | 104.6° | 118.6° |
| O1 | C1 | C4 | O12 | 116.4° | 94.7° |
| O1 | C1 | C4 | N1 | 124.1° | 146.5° |
| O1 | C1 | C4 | H2 | 124.2° | 122.7° |
| O1 | C1 | C2 | H3 | 13.5° | 0.1° |
| O1 | C1 | C4 | H6 | 3.0° | 24.3° |
| C1 | C2 | O2 | C3 | 115.7° | 114.6° |
| C1 | C2 | O2 | H3 | 123.8° | 122.6° |
| C1 | C2 | O2 | P1 | 42.4° | 120.0° |
| C1 | C2 | C3 | H3 | 118.0° | 118.7° |
| C1 | C2 | C3 | O12 | 25.6° | 24.0° |
| C2 | C1 | C4 | O12 | 3.5° | 24.0° |
| C2 | C1 | C4 | N1 | 116.0° | 94.9° |
| C2 | C1 | C4 | H2 | 115.9° | 118.7° |
| C1 | C2 | C3 | H5 | 93.9° | 142.8° |
| C1 | C2 | C3 | H4 | 145.1° | 94.9° |
| C2 | C1 | C4 | H6 | 122.8° | 142.9° |
| C2 | C1 | O1 | H1 | 180.0° | 61.4° |
| C2 | O2 | P1 | O3 | 74.2° | 65.1° |
| C2 | O2 | P1 | O4 | 175.7° | 175.0° |
| C2 | O2 | P1 | O11 | 56.9° | 55.0° |
| O2 | C2 | C3 | H3 | 121.4° | 122.7° |
| O2 | C2 | C3 | O12 | 95.0° | 142.7° |
| O2 | C2 | C1 | C4 | 100.1° | 118.7° |
| O2 | C2 | C1 | H2 | 15.7° | 0.0° |
| O2 | C2 | C3 | H5 | 145.5° | 98.6° |
| O2 | C2 | C3 | H4 | 24.6° | 23.8° |
| O2 | P1 | O3 | O4 | 109.8° | 119.9° |
| O2 | P1 | O3 | O11 | 123.7° | 120.1° |
| O2 | P1 | O4 | O11 | 115.1° | 120.0° |
| O2 | P1 | O4 | P2 | 54.4° | 165.0° |
| P1 | O2 | C2 | C3 | 158.2° | 125.3° |
| P1 | O2 | C2 | H3 | 81.3° | 2.5° |
| O2 | P1 | O3 | H12 | 123.7° | 59.9° |
| O3 | P1 | O4 | O11 | 131.2° | 120.0° |
| O3 | P1 | O4 | P2 | 168.1° | 75.0° |
| P1 | O4 | P2 | O5 | 157.3° | 75.0° |
| P1 | O4 | P2 | O6 | 81.5° | 165.0° |
| P1 | O4 | P2 | O10 | 23.3° | 45.0° |
| O4 | P1 | O3 | H12 | 126.5° | 60.0° |
| O4 | P2 | O5 | O6 | 110.2° | 120.0° |
| O4 | P2 | O5 | O10 | 127.4° | 120.0° |
| O4 | P2 | O6 | O10 | 109.1° | 120.0° |
| O4 | P2 | O6 | P3 | 104.6° | 160.0° |
| P2 | O4 | P1 | O11 | 60.7° | 45.0° |
| O4 | P2 | O5 | H13 | 127.4° | 60.0° |
| O5 | P2 | O6 | O10 | 131.6° | 120.0° |
| O5 | P2 | O6 | P3 | 14.7° | 80.0° |
| P2 | O6 | P3 | O7 | 59.6° | 80.0° |
| P2 | O6 | P3 | O8 | 60.8° | 160.0° |
| P2 | O6 | P3 | O9 | 179.9° | 40.0° |
| O6 | P2 | O5 | H13 | 122.3° | 60.0° |
| O6 | P3 | O7 | O8 | 114.6° | 120.0° |
| O6 | P3 | O7 | O9 | 115.1° | 120.0° |
| O6 | P3 | O8 | O9 | 113.9° | 120.0° |
| P3 | O6 | P2 | O10 | 146.3° | 40.0° |
| O6 | P3 | O7 | H14 | 115.1° | 60.0° |
| O6 | P3 | O8 | H15 | 113.9° | 180.0° |
| O7 | P3 | O8 | O9 | 130.3° | 120.0° |
| O7 | P3 | O8 | H15 | 130.3° | 59.9° |
| O8 | P3 | O7 | H14 | 130.4° | 60.0° |
| O9 | P3 | O7 | H14 | 0.0° | 179.9° |
| O9 | P3 | O8 | H15 | 0.0° | 60.0° |
| O10 | P2 | O5 | H13 | 0.0° | 180.0° |
| O11 | P1 | O3 | H12 | 0.0° | 180.0° |
| C2 | C3 | O12 | H5 | 119.5° | 118.8° |
| C2 | C3 | O12 | H4 | 119.5° | 118.9° |
| C2 | C3 | O12 | C4 | 24.2° | 40.5° |
| C3 | C2 | C1 | C4 | 17.2° | 0.0° |
| C3 | C2 | C1 | H2 | 133.0° | 118.7° |
| C2 | C3 | H5 | H4 | 121.4° | 122.3° |
| C3 | O12 | C4 | N1 | 136.8° | 78.3° |
| C3 | O12 | C4 | C1 | 13.0° | 40.5° |
| O12 | C3 | C2 | H3 | 143.6° | 94.7° |
| O12 | C3 | H5 | H4 | 121.5° | 122.4° |
| C3 | O12 | C4 | H6 | 105.3° | 159.4° |
| O12 | C4 | N1 | C1 | 120.8° | 115.4° |
| O12 | C4 | N1 | H6 | 118.4° | 122.4° |
| O12 | C4 | N1 | C5 | 42.4° | 176.7° |
| O12 | C4 | N1 | C6 | 135.0° | 3.4° |
| O12 | C4 | C1 | H6 | 119.3° | 119.0° |
| O12 | C4 | C1 | H2 | 119.4° | 142.6° |
| C4 | O12 | C3 | H5 | 95.3° | 159.3° |
| C4 | O12 | C3 | H4 | 143.7° | 78.3° |
| C4 | N1 | C5 | C6 | 177.4° | 179.9° |
| C4 | N1 | C5 | N2 | 179.0° | 180.0° |
| C4 | N1 | C5 | O13 | 1.7° | 0.2° |
| C4 | N1 | C6 | C7 | 178.6° | 179.5° |
| N1 | C4 | C1 | H6 | 121.2° | 122.2° |
| N1 | C4 | C1 | H2 | 0.1° | 23.8° |
| C4 | N1 | C6 | H8 | 1.4° | 0.3° |
| N1 | C5 | N2 | O13 | 179.3° | 179.8° |
| C5 | N1 | C6 | C7 | 1.2° | 0.6° |
| C5 | N1 | C4 | C1 | 78.3° | 68.0° |
| N1 | C5 | N2 | C9 | 1.9° | 0.2° |
| C5 | N1 | C4 | H6 | 160.9° | 54.3° |
| C5 | N1 | C6 | H8 | 178.8° | 179.8° |
| N1 | C5 | N2 | H7 | 178.1° | 179.7° |
| N2 | C5 | N1 | C6 | 1.6° | 0.1° |
| C5 | N2 | C9 | C7 | 1.6° | 0.1° |
| C5 | N2 | C9 | O14 | 178.7° | 179.4° |
| C5 | N2 | C9 | H7 | 180.0° | 179.9° |
| O13 | C5 | N1 | C6 | 179.1° | 179.7° |
| O13 | C5 | N2 | C9 | 178.8° | 180.0° |
| O13 | C5 | N2 | H7 | 1.2° | 0.0° |
| N1 | C6 | C7 | H8 | 180.0° | 179.2° |
| N1 | C6 | C7 | C8 | 179.2° | 179.2° |
| N1 | C6 | C7 | C9 | 0.9° | 0.8° |
| C6 | N1 | C4 | C1 | 104.2° | 112.0° |
| C6 | N1 | C4 | H6 | 16.6° | 125.8° |
| C6 | C7 | C8 | C9 | 180.0° | 180.0° |
| C6 | C7 | C9 | O14 | 179.4° | 179.9° |
| C6 | C7 | C9 | N2 | 1.0° | 0.6° |
| C6 | C7 | C8 | H11 | 180.0° | 90.1° |
| C6 | C7 | C8 | H9 | 60.0° | 150.0° |
| C6 | C7 | C8 | H10 | 60.0° | 29.9° |
| C8 | C7 | C9 | O14 | 0.6° | 0.0° |
| C8 | C7 | C9 | N2 | 179.1° | 179.4° |
| C8 | C7 | C6 | H8 | 0.8° | 0.0° |
| C7 | C8 | H11 | H9 | 120.0° | 120.0° |
| C7 | C8 | H11 | H10 | 120.0° | 120.0° |
| C7 | C8 | H9 | H10 | 120.0° | 120.0° |
| C7 | C9 | O14 | N2 | 179.6° | 179.3° |
| C9 | C7 | C6 | H8 | 179.2° | 180.0° |
| C7 | C9 | N2 | H7 | 178.4° | 180.0° |
| C9 | C7 | C8 | H11 | 0.1° | 90.0° |
| C9 | C7 | C8 | H9 | 120.1° | 30.0° |
| C9 | C7 | C8 | H10 | 120.0° | 150.0° |
| O14 | C9 | N2 | H7 | 1.3° | 0.6° |
| C4 | C1 | C2 | H3 | 135.2° | 118.8° |
| C4 | C1 | O1 | H1 | 64.7° | 176.1° |
| H2 | C1 | C2 | H3 | 108.9° | 122.6° |
| H2 | C1 | C4 | H6 | 121.3° | 98.4° |
| H2 | C1 | O1 | H1 | 58.6° | 61.3° |
| H3 | C2 | C3 | H5 | 24.1° | 24.1° |
| H3 | C2 | C3 | H4 | 96.9° | 146.4° |
| H11 | C8 | H9 | H10 | 120.0° | 120.0° |
