V2G
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N6 | C6 | sing | 1.38Å | 1.33Å | |
| N1 | C6 | doub | 1.33Å | 1.37Å | Aromatic |
| N1 | C2 | sing | 1.32Å | 1.47Å | Aromatic |
| C6 | C5 | sing | 1.41Å | 1.31Å | Aromatic |
| C5 | N7 | sing | 1.36Å | 1.34Å | Aromatic |
| C5 | C4 | doub | 1.41Å | 1.34Å | Aromatic |
| C2 | N3 | doub | 1.32Å | 1.44Å | Aromatic |
| N7 | C8 | doub | 1.30Å | 1.34Å | Aromatic |
| C4 | N3 | sing | 1.33Å | 1.35Å | Aromatic |
| C4 | N9 | sing | 1.37Å | 1.32Å | Aromatic |
| C8 | N9 | sing | 1.36Å | 1.34Å | Aromatic |
| N9 | C1' | sing | 1.47Å | 1.46Å | |
| O2' | C2' | sing | 1.43Å | 1.43Å | |
| C2' | C1' | sing | 1.55Å | 1.56Å | |
| C2' | C3' | sing | 1.55Å | 1.54Å | |
| C1' | O4' | sing | 1.44Å | 1.43Å | |
| C3' | O3' | sing | 1.43Å | 1.45Å | |
| C3' | C4' | sing | 1.54Å | 1.49Å | |
| O4' | C4' | sing | 1.44Å | 1.45Å | |
| C4' | C5' | sing | 1.53Å | 1.52Å | |
| C5' | O5' | sing | 1.43Å | 1.43Å | |
| O2 | P | doub | 1.48Å | 1.49Å | |
| O5' | P | sing | 1.61Å | 1.65Å | |
| P | N | sing | 1.68Å | 1.51Å | |
| P | O1 | sing | 1.61Å | 1.49Å | |
| N | CA | sing | 1.47Å | 1.46Å | |
| OXT | C | doub | 1.21Å | 1.24Å | |
| C | CA | sing | 1.51Å | 1.51Å | |
| C | O | sing | 1.34Å | 1.25Å | |
| N | H1 | sing | 1.01Å | 1.00Å | |
| CA | H2 | sing | 1.09Å | 1.10Å | |
| CA | H3 | sing | 1.09Å | 1.10Å | |
| O | H4 | sing | 0.97Å | 0.95Å | |
| O1 | H5 | sing | 0.97Å | 0.95Å | |
| C5' | H6 | sing | 1.09Å | 1.10Å | |
| C5' | H7 | sing | 1.09Å | 1.10Å | |
| C4' | H8 | sing | 1.09Å | 1.10Å | |
| C3' | H9 | sing | 1.09Å | 1.10Å | |
| O3' | H10 | sing | 0.97Å | 0.95Å | |
| C2' | H11 | sing | 1.09Å | 1.10Å | |
| O2' | H12 | sing | 0.97Å | 0.95Å | |
| C1' | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.08Å | 1.08Å | |
| C2 | H15 | sing | 1.08Å | 1.08Å | |
| N6 | H16 | sing | 0.97Å | 1.00Å | |
| N6 | H17 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N6 | C6 | N1 | 123.5° | 120.7° |
| N6 | C6 | C5 | 115.5° | 120.8° |
| C6 | N6 | H16 | 109.5° | 120.0° |
| C6 | N6 | H17 | 109.4° | 119.9° |
| C6 | N1 | C2 | 123.6° | 121.2° |
| N1 | C6 | C5 | 121.0° | 118.5° |
| N1 | C2 | N3 | 110.0° | 122.5° |
| N1 | C2 | H15 | 125.0° | 118.8° |
| C6 | C5 | N7 | 131.8° | 134.7° |
| C6 | C5 | C4 | 119.3° | 118.2° |
| N7 | C5 | C4 | 108.6° | 107.1° |
| C5 | N7 | C8 | 107.0° | 109.4° |
| C5 | C4 | N3 | 123.4° | 119.1° |
| C5 | C4 | N9 | 106.9° | 106.0° |
| C2 | N3 | C4 | 122.5° | 120.7° |
| N3 | C2 | H15 | 125.0° | 118.8° |
| N7 | C8 | N9 | 107.5° | 110.0° |
| N7 | C8 | H14 | 126.3° | 125.0° |
| N3 | C4 | N9 | 129.4° | 135.0° |
| C4 | N9 | C8 | 109.4° | 107.5° |
| C4 | N9 | C1' | 122.9° | 126.2° |
| C8 | N9 | C1' | 127.0° | 126.3° |
| N9 | C8 | H14 | 126.2° | 125.0° |
| N9 | C1' | C2' | 109.6° | 110.6° |
| N9 | C1' | O4' | 109.3° | 110.7° |
| N9 | C1' | H13 | 111.8° | 110.7° |
| O2' | C2' | C1' | 110.9° | 110.9° |
| O2' | C2' | C3' | 111.9° | 111.0° |
| O2' | C2' | H11 | 110.9° | 110.9° |
| C2' | O2' | H12 | 109.5° | 114.0° |
| C1' | C2' | C3' | 104.4° | 102.0° |
| C2' | C1' | O4' | 103.1° | 103.5° |
| C1' | C2' | H11 | 109.1° | 110.9° |
| C2' | C1' | H13 | 110.3° | 110.6° |
| C2' | C3' | O3' | 113.0° | 110.5° |
| C2' | C3' | C4' | 99.0° | 104.2° |
| C2' | C3' | H9 | 110.8° | 110.6° |
| C3' | C2' | H11 | 109.4° | 110.9° |
| C1' | O4' | C4' | 101.2° | 107.0° |
| O4' | C1' | H13 | 112.4° | 110.6° |
| O3' | C3' | C4' | 109.4° | 110.5° |
| O3' | C3' | H9 | 112.3° | 110.4° |
| C3' | O3' | H10 | 109.5° | 114.1° |
| C3' | C4' | O4' | 102.8° | 107.4° |
| C3' | C4' | C5' | 111.9° | 109.9° |
| C3' | C4' | H8 | 109.7° | 109.9° |
| C4' | C3' | H9 | 111.5° | 110.5° |
| O4' | C4' | C5' | 112.6° | 109.9° |
| O4' | C4' | H8 | 110.4° | 109.9° |
| C4' | C5' | O5' | 107.0° | 109.4° |
| C4' | C5' | H6 | 110.1° | 109.5° |
| C4' | C5' | H7 | 110.1° | 109.5° |
| C5' | C4' | H8 | 109.3° | 109.9° |
| C5' | O5' | P | 123.1° | 123.0° |
| O5' | C5' | H6 | 110.1° | 109.5° |
| O5' | C5' | H7 | 110.1° | 109.5° |
| O2 | P | O5' | 114.6° | 109.5° |
| O2 | P | N | 103.6° | 109.5° |
| O2 | P | O1 | 120.4° | 109.5° |
| O5' | P | N | 99.6° | 109.4° |
| O5' | P | O1 | 107.7° | 109.4° |
| N | P | O1 | 108.7° | 109.5° |
| P | N | CA | 118.9° | 111.0° |
| P | N | H1 | 107.1° | 111.0° |
| P | O1 | H5 | 109.5° | 114.1° |
| N | CA | C | 105.4° | 109.5° |
| CA | N | H1 | 107.1° | 111.0° |
| N | CA | H2 | 110.5° | 109.5° |
| N | CA | H3 | 110.5° | 109.5° |
| OXT | C | CA | 115.8° | 119.9° |
| OXT | C | O | 127.3° | 120.0° |
| CA | C | O | 116.7° | 120.0° |
| C | CA | H2 | 110.5° | 109.5° |
| C | CA | H3 | 110.5° | 109.5° |
| C | O | H4 | 109.5° | 117.0° |
| H2 | CA | H3 | 109.5° | 109.4° |
| H6 | C5' | H7 | 109.5° | 109.5° |
| H16 | N6 | H17 | 109.5° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N6 | C6 | N1 | C5 | 179.8° | 179.6° |
| N6 | C6 | N1 | C2 | 175.0° | 180.0° |
| N6 | C6 | C5 | N7 | 5.3° | 0.3° |
| N6 | C6 | C5 | C4 | 178.9° | 179.9° |
| C6 | N6 | H16 | H17 | 120.0° | 179.9° |
| N1 | C6 | C5 | N7 | 174.8° | 179.9° |
| N1 | C6 | C5 | C4 | 1.3° | 0.4° |
| C6 | N1 | C2 | N3 | 4.3° | 0.2° |
| C6 | N1 | C2 | H15 | 175.7° | 179.8° |
| N1 | C6 | N6 | H16 | 0.0° | 0.1° |
| N1 | C6 | N6 | H17 | 120.0° | 180.0° |
| C2 | N1 | C6 | C5 | 5.2° | 0.4° |
| N1 | C2 | N3 | H15 | 180.0° | 180.0° |
| N1 | C2 | N3 | C4 | 0.0° | 0.0° |
| C6 | C5 | N7 | C4 | 174.1° | 179.8° |
| C6 | C5 | N7 | C8 | 179.6° | 180.0° |
| C6 | C5 | C4 | N3 | 3.1° | 0.2° |
| C6 | C5 | C4 | N9 | 177.5° | 179.9° |
| C5 | C6 | N6 | H16 | 179.8° | 179.6° |
| C5 | C6 | N6 | H17 | 60.2° | 0.5° |
| N7 | C5 | C4 | N3 | 171.8° | 180.0° |
| N7 | C5 | C4 | N9 | 2.5° | 0.3° |
| C5 | N7 | C8 | N9 | 7.7° | 0.0° |
| C5 | N7 | C8 | H14 | 172.3° | 180.0° |
| C5 | C4 | N3 | C2 | 3.7° | 0.0° |
| C4 | C5 | N7 | C8 | 6.4° | 0.2° |
| C5 | C4 | N3 | N9 | 173.0° | 179.6° |
| C5 | C4 | N9 | C8 | 2.3° | 0.3° |
| C5 | C4 | N9 | C1' | 173.0° | 179.9° |
| C2 | N3 | C4 | N9 | 176.7° | 179.6° |
| N7 | C8 | N9 | C4 | 6.3° | 0.2° |
| N7 | C8 | N9 | H14 | 180.0° | 180.0° |
| N7 | C8 | N9 | C1' | 176.5° | 180.0° |
| N3 | C4 | N9 | C8 | 176.2° | 180.0° |
| N3 | C4 | N9 | C1' | 13.1° | 0.2° |
| C4 | N3 | C2 | H15 | 180.0° | 180.0° |
| C4 | N9 | C8 | C1' | 170.2° | 179.8° |
| C4 | N9 | C1' | C2' | 98.8° | 84.8° |
| C4 | N9 | C1' | O4' | 148.8° | 161.2° |
| C4 | N9 | C1' | H13 | 23.8° | 38.2° |
| C4 | N9 | C8 | H14 | 173.7° | 179.8° |
| C8 | N9 | C1' | C2' | 70.1° | 95.0° |
| C8 | N9 | C1' | O4' | 42.2° | 19.1° |
| C8 | N9 | C1' | H13 | 167.2° | 142.0° |
| N9 | C1' | C2' | O2' | 110.3° | 86.3° |
| N9 | C1' | C2' | O4' | 116.3° | 118.5° |
| N9 | C1' | C2' | H13 | 123.5° | 123.0° |
| N9 | C1' | C2' | C3' | 129.0° | 155.5° |
| N9 | C1' | O4' | H13 | 124.7° | 123.0° |
| N9 | C1' | O4' | C4' | 157.3° | 158.4° |
| N9 | C1' | C2' | H11 | 12.1° | 37.4° |
| C1' | N9 | C8 | H14 | 3.5° | 0.0° |
| O2' | C2' | C1' | C3' | 120.7° | 118.2° |
| O2' | C2' | C1' | H11 | 122.4° | 123.7° |
| O2' | C2' | C3' | H11 | 123.3° | 123.7° |
| O2' | C2' | C1' | O4' | 133.4° | 155.2° |
| O2' | C2' | C3' | O3' | 14.8° | 20.4° |
| O2' | C2' | C3' | C4' | 100.9° | 139.1° |
| O2' | C2' | C3' | H9 | 141.9° | 102.2° |
| O2' | C2' | C1' | H13 | 13.2° | 36.7° |
| C1' | C2' | C3' | H11 | 116.7° | 118.2° |
| C2' | C1' | O4' | H13 | 118.8° | 118.5° |
| C1' | C2' | C3' | O3' | 134.9° | 97.8° |
| C1' | C2' | C3' | C4' | 19.2° | 20.9° |
| C2' | C1' | O4' | C4' | 40.7° | 40.0° |
| C1' | C2' | C3' | H9 | 98.1° | 139.6° |
| C1' | C2' | O2' | H12 | 180.0° | 180.0° |
| C3' | C2' | C1' | O4' | 12.7° | 37.0° |
| C2' | C3' | O3' | C4' | 109.3° | 114.8° |
| C2' | C3' | O3' | H9 | 126.3° | 122.6° |
| C2' | C3' | C4' | H9 | 116.7° | 118.8° |
| C2' | C3' | C4' | O4' | 45.2° | 2.0° |
| C2' | C3' | C4' | C5' | 166.2° | 121.4° |
| C2' | C3' | C4' | H8 | 72.2° | 117.5° |
| C2' | C3' | O3' | H10 | 180.0° | 65.2° |
| C3' | C2' | O2' | H12 | 63.8° | 67.3° |
| C3' | C2' | C1' | H13 | 107.5° | 81.5° |
| C1' | O4' | C4' | C3' | 56.0° | 26.5° |
| C1' | O4' | C4' | C5' | 176.6° | 145.9° |
| C1' | O4' | C4' | H8 | 60.9° | 93.0° |
| O4' | C1' | C2' | H11 | 104.2° | 81.1° |
| O3' | C3' | C4' | H9 | 124.8° | 122.5° |
| O3' | C3' | C4' | O4' | 163.6° | 120.7° |
| O3' | C3' | C4' | C5' | 75.3° | 119.9° |
| O3' | C3' | C4' | H8 | 46.2° | 1.2° |
| O3' | C3' | C2' | H11 | 108.4° | 144.0° |
| C3' | C4' | O4' | C5' | 120.6° | 119.4° |
| C3' | C4' | O4' | H8 | 116.9° | 119.5° |
| C3' | C4' | C5' | H8 | 121.7° | 121.0° |
| C3' | C4' | C5' | O5' | 175.5° | 175.3° |
| C3' | C4' | C5' | H6 | 64.9° | 64.7° |
| C3' | C4' | C5' | H7 | 55.9° | 55.3° |
| C4' | C3' | O3' | H10 | 70.7° | 180.0° |
| C4' | C3' | C2' | H11 | 135.9° | 97.3° |
| O4' | C4' | C5' | H8 | 123.0° | 121.1° |
| O4' | C4' | C5' | O5' | 60.2° | 66.8° |
| O4' | C4' | C5' | H6 | 179.9° | 53.3° |
| O4' | C4' | C5' | H7 | 59.4° | 173.3° |
| O4' | C4' | C3' | H9 | 71.5° | 116.9° |
| C4' | O4' | C1' | H13 | 78.1° | 78.5° |
| C4' | C5' | O5' | H6 | 119.6° | 120.0° |
| C4' | C5' | O5' | H7 | 119.6° | 120.0° |
| C4' | C5' | O5' | P | 34.0° | 180.0° |
| C4' | C5' | H6 | H7 | 121.1° | 120.0° |
| C5' | C4' | C3' | H9 | 49.5° | 2.6° |
| C5' | O5' | P | O2 | 26.6° | 50.0° |
| C5' | O5' | P | N | 136.5° | 70.0° |
| C5' | O5' | P | O1 | 110.2° | 170.0° |
| O5' | C5' | H6 | H7 | 121.2° | 120.0° |
| O5' | C5' | C4' | H8 | 62.8° | 54.3° |
| O2 | P | O5' | N | 109.9° | 120.0° |
| O2 | P | O5' | O1 | 136.8° | 120.0° |
| O2 | P | N | O1 | 129.2° | 120.0° |
| O2 | P | N | CA | 170.4° | 180.0° |
| O2 | P | N | H1 | 68.3° | 56.0° |
| O2 | P | O1 | H5 | 0.0° | 180.0° |
| O5' | P | N | O1 | 112.5° | 119.9° |
| O5' | P | N | CA | 71.3° | 60.0° |
| O5' | P | N | H1 | 50.1° | 64.0° |
| O5' | P | O1 | H5 | 133.8° | 60.0° |
| P | O5' | C5' | H6 | 85.6° | 60.0° |
| P | O5' | C5' | H7 | 153.6° | 60.1° |
| P | N | CA | H1 | 121.3° | 124.0° |
| P | N | CA | C | 165.6° | 135.0° |
| P | N | CA | H2 | 46.3° | 105.0° |
| P | N | CA | H3 | 75.0° | 15.0° |
| N | P | O1 | H5 | 119.1° | 60.0° |
| O1 | P | N | CA | 41.2° | 60.0° |
| O1 | P | N | H1 | 162.5° | 176.1° |
| N | CA | C | OXT | 42.4° | 0.0° |
| N | CA | C | H2 | 119.3° | 120.0° |
| N | CA | C | H3 | 119.4° | 120.0° |
| N | CA | C | O | 141.9° | 180.0° |
| N | CA | H2 | H3 | 121.9° | 120.0° |
| OXT | C | CA | O | 175.7° | 180.0° |
| OXT | C | CA | H2 | 76.9° | 120.0° |
| OXT | C | CA | H3 | 161.8° | 120.0° |
| OXT | C | O | H4 | 0.0° | 0.1° |
| C | CA | N | H1 | 73.0° | 11.1° |
| C | CA | H2 | H3 | 121.9° | 120.0° |
| CA | C | O | H4 | 175.1° | 180.0° |
| O | C | CA | H2 | 98.8° | 60.0° |
| O | C | CA | H3 | 22.5° | 59.9° |
| H1 | N | CA | H2 | 167.6° | 131.1° |
| H1 | N | CA | H3 | 46.3° | 109.0° |
| H6 | C5' | C4' | H8 | 56.8° | 174.3° |
| H7 | C5' | C4' | H8 | 177.6° | 65.7° |
| H8 | C4' | C3' | H9 | 171.0° | 123.7° |
| H9 | C3' | O3' | H10 | 53.7° | 57.4° |
| H9 | C3' | C2' | H11 | 18.6° | 21.5° |
| H11 | C2' | O2' | H12 | 58.6° | 56.4° |
| H11 | C2' | C1' | H13 | 135.6° | 160.4° |
