A1B7I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.21Å | 1.23Å | |
| C1 | N1 | sing | 1.35Å | 1.33Å | |
| N1 | C2 | sing | 1.47Å | 1.45Å | |
| O8 | C8 | sing | 1.43Å | 1.41Å | |
| C8 | C7 | sing | 1.55Å | 1.53Å | |
| C8 | C4 | sing | 1.54Å | 1.54Å | |
| O11 | P2 | doub | 1.48Å | 1.51Å | |
| C2 | C3 | sing | 1.51Å | 1.51Å | |
| N2 | C3 | doub | 1.29Å | 1.31Å | |
| N2 | C4 | sing | 1.47Å | 1.45Å | |
| O7 | C7 | sing | 1.43Å | 1.42Å | |
| C3 | O9 | sing | 1.35Å | 1.34Å | |
| C7 | C5 | sing | 1.54Å | 1.53Å | |
| C4 | O2 | sing | 1.44Å | 1.42Å | |
| O9 | P2 | sing | 1.61Å | 1.61Å | |
| P2 | O10 | sing | 1.61Å | 1.51Å | |
| P2 | O12 | sing | 1.61Å | 1.51Å | |
| O2 | C5 | sing | 1.44Å | 1.44Å | |
| C5 | C6 | sing | 1.53Å | 1.51Å | |
| C6 | O3 | sing | 1.43Å | 1.44Å | |
| O3 | P1 | sing | 1.61Å | 1.62Å | |
| O4 | P1 | doub | 1.48Å | 1.52Å | |
| P1 | O6 | sing | 1.61Å | 1.52Å | |
| P1 | O5 | sing | 1.61Å | 1.52Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| N1 | H7 | sing | 0.97Å | 1.00Å | |
| C1 | H8 | sing | 1.08Å | 1.08Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| O10 | H11 | sing | 0.97Å | 0.95Å | |
| O12 | H12 | sing | 0.97Å | 0.95Å | |
| O5 | H13 | sing | 0.97Å | 0.95Å | |
| O6 | H14 | sing | 0.97Å | 0.95Å | |
| O7 | H15 | sing | 0.97Å | 0.95Å | |
| O8 | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | N1 | 124.8° | 120.0° |
| O1 | C1 | H8 | 117.5° | 120.0° |
| C1 | N1 | C2 | 122.9° | 120.0° |
| C1 | N1 | H7 | 118.6° | 120.0° |
| N1 | C1 | H8 | 117.6° | 120.0° |
| N1 | C2 | C3 | 110.9° | 109.5° |
| C2 | N1 | H7 | 118.6° | 120.0° |
| N1 | C2 | H9 | 109.1° | 109.5° |
| N1 | C2 | H10 | 109.1° | 109.5° |
| O8 | C8 | C7 | 110.9° | 110.5° |
| O8 | C8 | C4 | 110.6° | 110.6° |
| O8 | C8 | H6 | 111.6° | 110.5° |
| C8 | O8 | H16 | 109.5° | 114.0° |
| C7 | C8 | C4 | 103.8° | 104.0° |
| C8 | C7 | O7 | 113.4° | 110.6° |
| C8 | C7 | C5 | 100.4° | 104.1° |
| C8 | C7 | H5 | 109.3° | 110.5° |
| C7 | C8 | H6 | 109.9° | 110.5° |
| C8 | C4 | N2 | 114.6° | 110.5° |
| C8 | C4 | O2 | 106.9° | 104.8° |
| C8 | C4 | H1 | 108.6° | 110.4° |
| C4 | C8 | H6 | 109.7° | 110.5° |
| O11 | P2 | O9 | 106.3° | 109.5° |
| O11 | P2 | O10 | 113.6° | 109.5° |
| O11 | P2 | O12 | 113.6° | 109.5° |
| C2 | C3 | N2 | 122.7° | 120.0° |
| C2 | C3 | O9 | 118.9° | 120.0° |
| C3 | C2 | H9 | 109.1° | 109.4° |
| C3 | C2 | H10 | 109.1° | 109.5° |
| C3 | N2 | C4 | 120.9° | 120.0° |
| N2 | C3 | O9 | 118.4° | 120.0° |
| N2 | C4 | O2 | 106.5° | 110.4° |
| N2 | C4 | H1 | 109.8° | 110.3° |
| O7 | C7 | C5 | 113.2° | 110.5° |
| O7 | C7 | H5 | 110.8° | 110.4° |
| C7 | O7 | H15 | 109.5° | 114.1° |
| C3 | O9 | P2 | 129.6° | 114.0° |
| C7 | C5 | O2 | 102.9° | 104.8° |
| C7 | C5 | C6 | 117.0° | 110.4° |
| C7 | C5 | H2 | 108.5° | 110.4° |
| C5 | C7 | H5 | 109.3° | 110.5° |
| C4 | O2 | C5 | 105.0° | 105.3° |
| O2 | C4 | H1 | 110.3° | 110.4° |
| O9 | P2 | O10 | 105.5° | 109.5° |
| O9 | P2 | O12 | 104.3° | 109.4° |
| O10 | P2 | O12 | 112.5° | 109.5° |
| P2 | O10 | H11 | 109.5° | 114.0° |
| P2 | O12 | H12 | 109.5° | 114.0° |
| O2 | C5 | C6 | 109.7° | 110.4° |
| O2 | C5 | H2 | 109.7° | 110.5° |
| C5 | C6 | O3 | 108.4° | 109.5° |
| C6 | C5 | H2 | 108.8° | 110.3° |
| C5 | C6 | H3 | 109.7° | 109.4° |
| C5 | C6 | H4 | 109.7° | 109.5° |
| C6 | O3 | P1 | 121.8° | 123.0° |
| O3 | C6 | H3 | 109.7° | 109.5° |
| O3 | C6 | H4 | 109.7° | 109.5° |
| O3 | P1 | O4 | 104.3° | 109.5° |
| O3 | P1 | O6 | 107.0° | 109.5° |
| O3 | P1 | O5 | 105.2° | 109.5° |
| O4 | P1 | O6 | 113.8° | 109.5° |
| O4 | P1 | O5 | 112.6° | 109.5° |
| O6 | P1 | O5 | 113.0° | 109.5° |
| P1 | O6 | H14 | 109.5° | 114.0° |
| P1 | O5 | H13 | 109.5° | 114.0° |
| H3 | C6 | H4 | 109.5° | 109.4° |
| H9 | C2 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | N1 | H8 | 180.0° | 179.9° |
| O1 | C1 | N1 | C2 | 179.7° | 0.0° |
| O1 | C1 | N1 | H7 | 0.3° | 180.0° |
| C1 | N1 | C2 | H7 | 180.0° | 180.0° |
| C1 | N1 | C2 | C3 | 63.4° | 180.0° |
| C1 | N1 | C2 | H9 | 56.8° | 60.0° |
| C1 | N1 | C2 | H10 | 176.4° | 60.0° |
| N1 | C2 | C3 | H9 | 120.2° | 120.0° |
| N1 | C2 | C3 | H10 | 120.2° | 120.1° |
| N1 | C2 | C3 | N2 | 72.7° | 0.0° |
| N1 | C2 | C3 | O9 | 107.0° | 180.0° |
| C2 | N1 | C1 | H8 | 0.3° | 180.0° |
| N1 | C2 | H9 | H10 | 119.3° | 120.0° |
| O8 | C8 | C7 | C4 | 118.8° | 118.7° |
| O8 | C8 | C7 | H6 | 123.8° | 122.7° |
| O8 | C8 | C4 | H6 | 123.5° | 122.7° |
| O8 | C8 | C4 | N2 | 121.9° | 98.5° |
| O8 | C8 | C7 | O7 | 26.7° | 0.1° |
| O8 | C8 | C7 | C5 | 94.3° | 118.6° |
| O8 | C8 | C4 | O2 | 120.4° | 142.6° |
| O8 | C8 | C4 | H1 | 1.3° | 23.8° |
| O8 | C8 | C7 | H5 | 150.8° | 122.7° |
| C7 | C8 | C4 | H6 | 117.4° | 118.6° |
| C7 | C8 | C4 | N2 | 119.1° | 142.9° |
| C8 | C7 | O7 | C5 | 113.6° | 114.7° |
| C8 | C7 | O7 | H5 | 123.3° | 122.7° |
| C8 | C7 | C5 | H5 | 114.8° | 118.7° |
| C7 | C8 | C4 | O2 | 1.4° | 24.0° |
| C8 | C7 | C5 | O2 | 42.6° | 24.0° |
| C8 | C7 | C5 | C6 | 162.9° | 142.8° |
| C7 | C8 | C4 | H1 | 117.7° | 94.9° |
| C8 | C7 | C5 | H2 | 73.7° | 94.9° |
| C8 | C7 | O7 | H15 | 180.0° | 65.3° |
| C7 | C8 | O8 | H16 | 180.0° | 172.1° |
| C8 | C4 | N2 | C3 | 135.3° | 116.7° |
| C8 | C4 | N2 | O2 | 118.0° | 115.5° |
| C8 | C4 | N2 | H1 | 122.6° | 122.3° |
| C4 | C8 | C7 | O7 | 145.5° | 118.7° |
| C4 | C8 | C7 | C5 | 24.5° | 0.0° |
| C8 | C4 | O2 | H1 | 118.0° | 118.8° |
| C8 | C4 | O2 | C5 | 28.9° | 40.5° |
| C4 | C8 | C7 | H5 | 90.4° | 118.6° |
| C4 | C8 | O8 | H16 | 65.4° | 73.3° |
| O11 | P2 | O9 | C3 | 46.2° | 17.3° |
| O11 | P2 | O9 | O10 | 121.0° | 120.0° |
| O11 | P2 | O9 | O12 | 120.4° | 120.0° |
| O11 | P2 | O10 | O12 | 130.9° | 120.0° |
| O11 | P2 | O10 | H11 | 0.0° | 60.0° |
| O11 | P2 | O12 | H12 | 0.0° | 176.6° |
| C2 | C3 | N2 | O9 | 179.7° | 180.0° |
| C2 | C3 | N2 | C4 | 175.0° | 121.4° |
| C2 | C3 | O9 | P2 | 2.4° | 172.1° |
| C3 | C2 | N1 | H7 | 116.6° | 0.0° |
| C3 | C2 | H9 | H10 | 119.4° | 120.0° |
| C3 | N2 | C4 | O2 | 106.7° | 127.9° |
| N2 | C3 | O9 | P2 | 177.9° | 7.9° |
| C3 | N2 | C4 | H1 | 12.7° | 5.6° |
| N2 | C3 | C2 | H9 | 47.6° | 120.0° |
| N2 | C3 | C2 | H10 | 167.2° | 120.1° |
| C4 | N2 | C3 | O9 | 5.3° | 58.6° |
| N2 | C4 | O2 | H1 | 119.1° | 122.2° |
| N2 | C4 | O2 | C5 | 151.8° | 159.5° |
| N2 | C4 | C8 | H6 | 1.6° | 24.2° |
| O7 | C7 | C5 | H5 | 124.0° | 122.6° |
| O7 | C7 | C5 | O2 | 163.7° | 142.8° |
| O7 | C7 | C5 | C6 | 75.9° | 98.4° |
| O7 | C7 | C5 | H2 | 47.5° | 23.8° |
| O7 | C7 | C8 | H6 | 97.1° | 122.6° |
| C3 | O9 | P2 | O10 | 167.2° | 137.3° |
| C3 | O9 | P2 | O12 | 74.1° | 102.7° |
| O9 | C3 | C2 | H9 | 132.8° | 60.0° |
| O9 | C3 | C2 | H10 | 13.2° | 59.9° |
| C7 | C5 | O2 | C4 | 45.3° | 40.5° |
| C7 | C5 | O2 | C6 | 125.2° | 118.8° |
| C7 | C5 | O2 | H2 | 115.4° | 118.9° |
| C7 | C5 | C6 | H2 | 123.3° | 122.3° |
| C7 | C5 | C6 | O3 | 167.3° | 176.6° |
| C7 | C5 | C6 | H3 | 47.4° | 56.6° |
| C7 | C5 | C6 | H4 | 72.9° | 63.4° |
| C5 | C7 | C8 | H6 | 141.8° | 118.7° |
| C5 | C7 | O7 | H15 | 66.5° | 180.0° |
| C4 | O2 | C5 | C6 | 170.5° | 159.4° |
| C4 | O2 | C5 | H2 | 70.1° | 78.3° |
| O2 | C4 | C8 | H6 | 116.1° | 94.7° |
| O9 | P2 | O10 | O12 | 113.1° | 120.0° |
| O9 | P2 | O10 | H11 | 116.0° | 180.0° |
| O9 | P2 | O12 | H12 | 115.3° | 56.6° |
| O10 | P2 | O12 | H12 | 130.9° | 63.4° |
| O12 | P2 | O10 | H11 | 130.9° | 60.0° |
| O2 | C5 | C6 | H2 | 120.0° | 122.4° |
| O2 | C5 | C6 | O3 | 76.0° | 68.1° |
| C5 | O2 | C4 | H1 | 89.1° | 78.3° |
| O2 | C5 | C6 | H3 | 164.1° | 171.9° |
| O2 | C5 | C6 | H4 | 43.8° | 51.9° |
| O2 | C5 | C7 | H5 | 72.3° | 94.7° |
| C5 | C6 | O3 | H3 | 119.9° | 120.0° |
| C5 | C6 | O3 | H4 | 119.8° | 120.0° |
| C5 | C6 | O3 | P1 | 140.4° | 180.0° |
| C5 | C6 | H3 | H4 | 120.5° | 120.0° |
| C6 | C5 | C7 | H5 | 48.1° | 24.1° |
| C6 | O3 | P1 | O4 | 54.0° | 55.0° |
| C6 | O3 | P1 | O6 | 66.9° | 175.0° |
| C6 | O3 | P1 | O5 | 172.7° | 65.0° |
| O3 | C6 | C5 | H2 | 43.9° | 54.3° |
| O3 | C6 | H3 | H4 | 120.5° | 120.0° |
| O3 | P1 | O4 | O6 | 116.2° | 120.0° |
| O3 | P1 | O4 | O5 | 113.5° | 120.0° |
| O3 | P1 | O6 | O5 | 115.3° | 120.0° |
| P1 | O3 | C6 | H3 | 99.7° | 60.0° |
| P1 | O3 | C6 | H4 | 20.6° | 60.0° |
| O3 | P1 | O5 | H13 | 113.0° | 60.0° |
| O3 | P1 | O6 | H14 | 114.7° | 180.0° |
| O4 | P1 | O6 | O5 | 130.0° | 120.0° |
| O4 | P1 | O5 | H13 | 0.0° | 180.0° |
| O4 | P1 | O6 | H14 | 0.0° | 60.0° |
| O6 | P1 | O5 | H13 | 130.7° | 60.0° |
| O5 | P1 | O6 | H14 | 130.0° | 60.0° |
| H1 | C4 | C8 | H6 | 124.8° | 146.5° |
| H2 | C5 | C6 | H3 | 75.9° | 65.7° |
| H2 | C5 | C6 | H4 | 163.7° | 174.3° |
| H2 | C5 | C7 | H5 | 171.5° | 146.4° |
| H5 | C7 | C8 | H6 | 27.0° | 0.0° |
| H5 | C7 | O7 | H15 | 56.7° | 57.4° |
| H6 | C8 | O8 | H16 | 57.1° | 49.4° |
| H7 | N1 | C1 | H8 | 179.6° | 0.0° |
| H7 | N1 | C2 | H9 | 123.2° | 119.9° |
| H7 | N1 | C2 | H10 | 3.6° | 120.0° |
