EEM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | doub | 1.32Å | 1.32Å | Aromatic |
| C2 | N3 | sing | 1.32Å | 1.32Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | N3 | doub | 1.33Å | 1.34Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.39Å | Aromatic |
| N9 | C4 | sing | 1.37Å | 1.33Å | Aromatic |
| N9 | C1' | sing | 1.47Å | 1.48Å | |
| C1' | O4' | sing | 1.44Å | 1.44Å | |
| C1' | C2' | sing | 1.54Å | 1.53Å | |
| C1' | H1' | sing | 1.09Å | 1.10Å | |
| O2' | C2' | sing | 1.43Å | 1.43Å | |
| C2' | C3' | sing | 1.54Å | 1.53Å | |
| C2' | H2' | sing | 1.09Å | 1.10Å | |
| C4' | C3' | sing | 1.55Å | 1.53Å | |
| O3' | C3' | sing | 1.43Å | 1.43Å | |
| C3' | H3' | sing | 1.09Å | 1.10Å | |
| O4' | C4' | sing | 1.44Å | 1.44Å | |
| C4' | C5' | sing | 1.53Å | 1.53Å | |
| C4' | H4' | sing | 1.09Å | 1.10Å | |
| C5' | H5' | sing | 1.09Å | 1.10Å | |
| C5' | H5'A | sing | 1.09Å | 1.10Å | |
| C5' | SE | sing | 1.96Å | 1.86Å | |
| C | O | doub | 1.21Å | 1.25Å | |
| CA | C | sing | 1.51Å | 1.53Å | |
| C | OXT | sing | 1.34Å | 1.25Å | |
| OXT | HOXT | sing | 0.97Å | 0.95Å | |
| CB | CA | sing | 1.53Å | 1.53Å | |
| N | CA | sing | 1.47Å | 1.47Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| N | HN | sing | 1.01Å | 1.00Å | |
| N | HNA | sing | 1.01Å | 1.00Å | |
| CB | CG | sing | 1.53Å | 1.53Å | |
| CB | HB | sing | 1.09Å | 1.10Å | |
| CB | HBA | sing | 1.09Å | 1.10Å | |
| SE | CG | sing | 1.96Å | 1.86Å | |
| CG | HG | sing | 1.09Å | 1.10Å | |
| CG | HGA | sing | 1.09Å | 1.10Å | |
| SE | CE | sing | 1.96Å | 1.85Å | |
| CE | HE | sing | 1.09Å | 1.10Å | |
| CE | HEA | sing | 1.09Å | 1.10Å | |
| CE | HEB | sing | 1.09Å | 1.10Å | |
| O3' | HO3' | sing | 0.97Å | 0.95Å | |
| O2' | HO2' | sing | 0.97Å | 0.95Å | |
| C8 | N9 | sing | 1.36Å | 1.33Å | Aromatic |
| N7 | C8 | doub | 1.30Å | 1.33Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| N7 | C5 | sing | 1.35Å | 1.33Å | Aromatic |
| C6 | C5 | doub | 1.41Å | 1.39Å | Aromatic |
| C6 | N1 | sing | 1.33Å | 1.34Å | Aromatic |
| N6 | C6 | sing | 1.38Å | 1.33Å | |
| N6 | HN6 | sing | 0.97Å | 1.00Å | |
| N6 | HN6A | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C2 | N3 | 121.8° | 122.5° |
| N1 | C2 | H2 | 119.1° | 118.7° |
| C2 | N1 | C6 | 120.9° | 121.2° |
| N3 | C2 | H2 | 119.1° | 118.9° |
| C2 | N3 | C4 | 120.6° | 120.7° |
| N3 | C4 | C5 | 119.3° | 119.1° |
| N3 | C4 | N9 | 133.7° | 134.9° |
| C5 | C4 | N9 | 107.1° | 106.0° |
| C4 | C5 | N7 | 107.7° | 107.2° |
| C4 | C5 | C6 | 118.4° | 118.1° |
| C4 | N9 | C1' | 126.5° | 126.3° |
| C4 | N9 | C8 | 107.8° | 107.5° |
| N9 | C1' | O4' | 111.6° | 110.4° |
| N9 | C1' | C2' | 112.1° | 110.4° |
| N9 | C1' | H1' | 105.3° | 110.4° |
| C1' | N9 | C8 | 125.6° | 126.3° |
| O4' | C1' | C2' | 106.6° | 104.8° |
| O4' | C1' | H1' | 111.0° | 110.4° |
| C1' | O4' | C4' | 108.0° | 105.3° |
| C2' | C1' | H1' | 110.4° | 110.4° |
| C1' | C2' | O2' | 109.0° | 110.5° |
| C1' | C2' | C3' | 99.6° | 104.1° |
| C1' | C2' | H2' | 115.7° | 110.5° |
| O2' | C2' | C3' | 108.8° | 110.5° |
| O2' | C2' | H2' | 107.5° | 110.6° |
| C2' | O2' | HO2' | 109.5° | 114.0° |
| C3' | C2' | H2' | 115.9° | 110.5° |
| C2' | C3' | C4' | 99.3° | 104.1° |
| C2' | C3' | O3' | 109.9° | 110.5° |
| C2' | C3' | H3' | 115.6° | 110.5° |
| C4' | C3' | O3' | 109.6° | 110.6° |
| C4' | C3' | H3' | 116.0° | 110.5° |
| C3' | C4' | O4' | 104.7° | 104.7° |
| C3' | C4' | C5' | 107.2° | 110.4° |
| C3' | C4' | H4' | 113.5° | 110.4° |
| O3' | C3' | H3' | 106.3° | 110.4° |
| C3' | O3' | HO3' | 109.5° | 113.9° |
| O4' | C4' | C5' | 108.4° | 110.4° |
| O4' | C4' | H4' | 112.5° | 110.5° |
| C5' | C4' | H4' | 110.2° | 110.4° |
| C4' | C5' | H5' | 108.1° | 109.5° |
| C4' | C5' | H5'A | 107.2° | 109.5° |
| C4' | C5' | SE | 113.6° | 109.4° |
| H5' | C5' | H5'A | 112.8° | 109.4° |
| H5' | C5' | SE | 108.1° | 109.4° |
| H5'A | C5' | SE | 107.2° | 109.5° |
| C5' | SE | CG | 107.6° | 101.0° |
| C5' | SE | CE | 101.6° | 101.0° |
| O | C | CA | 117.0° | 120.0° |
| O | C | OXT | 125.9° | 120.0° |
| CA | C | OXT | 117.2° | 120.0° |
| C | CA | CB | 109.2° | 109.5° |
| C | CA | N | 109.9° | 109.5° |
| C | CA | HA | 109.1° | 109.5° |
| C | OXT | HOXT | 109.5° | 117.0° |
| CB | CA | N | 108.8° | 109.5° |
| CB | CA | HA | 110.2° | 109.5° |
| CA | CB | CG | 112.0° | 109.5° |
| CA | CB | HB | 108.6° | 109.5° |
| CA | CB | HBA | 108.1° | 109.4° |
| N | CA | HA | 109.5° | 109.4° |
| CA | N | HN | 109.5° | 111.0° |
| CA | N | HNA | 109.5° | 110.9° |
| HN | N | HNA | 109.5° | 111.1° |
| CG | CB | HB | 108.6° | 109.5° |
| CG | CB | HBA | 108.0° | 109.4° |
| CB | CG | SE | 111.0° | 109.5° |
| CB | CG | HG | 109.0° | 109.5° |
| CB | CG | HGA | 108.6° | 109.4° |
| HB | CB | HBA | 111.5° | 109.5° |
| SE | CG | HG | 109.0° | 109.5° |
| SE | CG | HGA | 108.6° | 109.5° |
| CG | SE | CE | 100.2° | 101.0° |
| HG | CG | HGA | 110.6° | 109.5° |
| SE | CE | HE | 109.5° | 109.5° |
| SE | CE | HEA | 109.5° | 109.5° |
| SE | CE | HEB | 109.4° | 109.5° |
| HE | CE | HEA | 109.4° | 109.4° |
| HE | CE | HEB | 109.5° | 109.5° |
| HEA | CE | HEB | 109.5° | 109.5° |
| N9 | C8 | N7 | 109.9° | 109.9° |
| N9 | C8 | H8 | 125.1° | 125.0° |
| N7 | C8 | H8 | 125.1° | 125.1° |
| C8 | N7 | C5 | 107.6° | 109.5° |
| N7 | C5 | C6 | 133.9° | 134.7° |
| C5 | C6 | N1 | 119.1° | 118.5° |
| C5 | C6 | N6 | 120.2° | 120.7° |
| N1 | C6 | N6 | 120.8° | 120.8° |
| C6 | N6 | HN6 | 109.5° | 120.0° |
| C6 | N6 | HN6A | 109.5° | 119.9° |
| HN6 | N6 | HN6A | 109.4° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | N3 | H2 | 180.0° | 179.7° |
| N1 | C2 | N3 | C4 | 0.2° | 0.3° |
| C2 | N1 | C6 | C5 | 0.3° | 0.3° |
| C2 | N1 | C6 | N6 | 178.0° | 179.7° |
| C2 | N3 | C4 | C5 | 0.2° | 0.0° |
| C2 | N3 | C4 | N9 | 179.9° | 180.0° |
| N3 | C2 | N1 | C6 | 0.1° | 0.4° |
| H2 | C2 | N3 | C4 | 179.9° | 180.0° |
| H2 | C2 | N1 | C6 | 179.9° | 179.9° |
| N3 | C4 | C5 | N9 | 179.9° | 180.0° |
| N3 | C4 | N9 | C1' | 0.6° | 0.1° |
| N3 | C4 | N9 | C8 | 179.9° | 180.0° |
| N3 | C4 | C5 | N7 | 179.9° | 180.0° |
| N3 | C4 | C5 | C6 | 0.1° | 0.1° |
| C5 | C4 | N9 | C1' | 179.3° | 179.9° |
| C5 | C4 | N9 | C8 | 0.0° | 0.0° |
| C4 | C5 | N7 | C8 | 0.0° | 0.0° |
| C4 | C5 | N7 | C6 | 180.0° | 179.9° |
| C4 | C5 | C6 | N1 | 0.2° | 0.1° |
| C4 | C5 | C6 | N6 | 178.1° | 179.9° |
| C4 | N9 | C1' | C8 | 179.1° | 179.9° |
| C4 | N9 | C1' | O4' | 69.4° | 156.5° |
| C4 | N9 | C1' | C2' | 50.1° | 88.1° |
| C4 | N9 | C1' | H1' | 170.1° | 34.2° |
| C4 | N9 | C8 | N7 | 0.0° | 0.0° |
| C4 | N9 | C8 | H8 | 179.9° | 180.0° |
| N9 | C4 | C5 | N7 | 0.0° | 0.0° |
| N9 | C4 | C5 | C6 | 180.0° | 179.9° |
| N9 | C1' | O4' | C2' | 122.7° | 118.9° |
| N9 | C1' | O4' | H1' | 117.1° | 122.3° |
| N9 | C1' | C2' | H1' | 117.0° | 122.3° |
| N9 | C1' | C2' | O2' | 90.4° | 98.5° |
| N9 | C1' | C2' | C3' | 155.8° | 142.8° |
| N9 | C1' | C2' | H2' | 30.9° | 24.2° |
| N9 | C1' | O4' | C4' | 130.3° | 159.4° |
| C1' | N9 | C8 | N7 | 179.3° | 179.9° |
| C1' | N9 | C8 | H8 | 0.7° | 0.2° |
| O4' | C1' | C2' | H1' | 120.6° | 118.9° |
| O4' | C1' | C2' | O2' | 147.2° | 142.6° |
| O4' | C1' | C2' | C3' | 33.4° | 24.0° |
| O4' | C1' | C2' | H2' | 91.5° | 94.7° |
| C1' | O4' | C4' | C3' | 21.8° | 40.5° |
| C1' | O4' | C4' | C5' | 92.4° | 159.3° |
| C1' | O4' | C4' | H4' | 145.5° | 78.4° |
| O4' | C1' | N9 | C8 | 109.7° | 23.7° |
| C1' | C2' | O2' | C3' | 107.7° | 114.6° |
| C1' | C2' | O2' | H2' | 126.1° | 122.7° |
| C1' | C2' | C3' | H2' | 124.8° | 118.6° |
| C1' | C2' | C3' | C4' | 44.4° | 0.0° |
| C1' | C2' | C3' | O3' | 70.5° | 118.8° |
| C1' | C2' | C3' | H3' | 169.2° | 118.7° |
| C2' | C1' | O4' | C4' | 7.6° | 40.5° |
| C1' | C2' | O2' | HO2' | 39.5° | 180.0° |
| C2' | C1' | N9 | C8 | 130.8° | 91.7° |
| H1' | C1' | C2' | O2' | 26.6° | 23.8° |
| H1' | C1' | C2' | C3' | 87.2° | 94.9° |
| H1' | C1' | C2' | H2' | 147.9° | 146.5° |
| H1' | C1' | O4' | C4' | 112.7° | 78.3° |
| H1' | C1' | N9 | C8 | 10.7° | 146.0° |
| O2' | C2' | C3' | H2' | 121.2° | 122.7° |
| O2' | C2' | C3' | C4' | 158.3° | 118.6° |
| O2' | C2' | C3' | O3' | 43.5° | 0.1° |
| O2' | C2' | C3' | H3' | 76.9° | 122.7° |
| C2' | C3' | C4' | O3' | 115.2° | 118.7° |
| C2' | C3' | C4' | H3' | 124.5° | 118.7° |
| C2' | C3' | O3' | H3' | 125.8° | 122.6° |
| C2' | C3' | C4' | O4' | 42.0° | 24.0° |
| C2' | C3' | C4' | C5' | 73.0° | 142.8° |
| C2' | C3' | C4' | H4' | 165.1° | 94.9° |
| C2' | C3' | O3' | HO3' | 156.7° | 61.4° |
| C3' | C2' | O2' | HO2' | 147.2° | 65.3° |
| H2' | C2' | C3' | C4' | 80.4° | 118.7° |
| H2' | C2' | C3' | O3' | 164.7° | 122.6° |
| H2' | C2' | C3' | H3' | 44.4° | 0.0° |
| H2' | C2' | O2' | HO2' | 86.6° | 57.4° |
| C4' | C3' | O3' | H3' | 126.0° | 122.6° |
| C3' | C4' | O4' | C5' | 114.2° | 118.8° |
| C3' | C4' | O4' | H4' | 123.8° | 118.9° |
| C3' | C4' | C5' | H4' | 124.0° | 122.3° |
| C3' | C4' | C5' | H5' | 57.7° | 55.1° |
| C3' | C4' | C5' | H5'A | 64.1° | 64.9° |
| C3' | C4' | C5' | SE | 177.7° | 175.0° |
| C4' | C3' | O3' | HO3' | 95.1° | 176.1° |
| O3' | C3' | C4' | O4' | 73.2° | 142.7° |
| O3' | C3' | C4' | C5' | 171.8° | 98.5° |
| O3' | C3' | C4' | H4' | 49.9° | 23.8° |
| H3' | C3' | C4' | O4' | 166.5° | 94.7° |
| H3' | C3' | C4' | C5' | 51.5° | 24.1° |
| H3' | C3' | C4' | H4' | 70.4° | 146.4° |
| H3' | C3' | O3' | HO3' | 30.9° | 61.2° |
| O4' | C4' | C5' | H4' | 123.5° | 122.4° |
| O4' | C4' | C5' | H5' | 170.2° | 170.4° |
| O4' | C4' | C5' | H5'A | 48.4° | 50.4° |
| O4' | C4' | C5' | SE | 69.8° | 69.7° |
| C4' | C5' | H5' | H5'A | 118.3° | 120.0° |
| C4' | C5' | H5' | SE | 123.4° | 120.0° |
| C4' | C5' | H5'A | SE | 122.3° | 120.0° |
| C4' | C5' | SE | CG | 162.7° | 180.0° |
| C4' | C5' | SE | CE | 58.0° | 76.3° |
| H4' | C4' | C5' | H5' | 66.3° | 67.2° |
| H4' | C4' | C5' | H5'A | 171.9° | 172.8° |
| H4' | C4' | C5' | SE | 53.7° | 52.7° |
| H5' | C5' | H5'A | SE | 118.8° | 120.0° |
| H5' | C5' | SE | CG | 42.7° | 60.0° |
| H5' | C5' | SE | CE | 62.0° | 43.7° |
| H5'A | C5' | SE | CG | 79.1° | 60.0° |
| H5'A | C5' | SE | CE | 176.2° | 163.6° |
| C5' | SE | CG | CB | 40.9° | 180.0° |
| C5' | SE | CG | CE | 105.8° | 103.6° |
| C5' | SE | CG | HG | 79.1° | 60.0° |
| C5' | SE | CG | HGA | 160.3° | 60.0° |
| C5' | SE | CE | HE | 76.7° | 60.0° |
| C5' | SE | CE | HEA | 163.3° | 179.9° |
| C5' | SE | CE | HEB | 43.3° | 60.0° |
| O | C | CA | OXT | 179.5° | 180.0° |
| O | C | OXT | HOXT | 0.0° | 0.0° |
| O | C | CA | CB | 100.4° | 100.0° |
| O | C | CA | N | 19.0° | 20.0° |
| O | C | CA | HA | 139.1° | 140.0° |
| CA | C | OXT | HOXT | 179.4° | 180.0° |
| C | CA | CB | N | 120.0° | 120.0° |
| C | CA | CB | HA | 119.8° | 120.1° |
| C | CA | N | HA | 119.8° | 120.0° |
| C | CA | N | HN | 153.2° | 63.9° |
| C | CA | N | HNA | 86.8° | 60.1° |
| C | CA | CB | CG | 63.9° | 175.0° |
| C | CA | CB | HB | 176.1° | 65.0° |
| C | CA | CB | HBA | 55.0° | 55.1° |
| OXT | C | CA | CB | 79.1° | 80.0° |
| OXT | C | CA | N | 161.5° | 160.0° |
| OXT | C | CA | HA | 41.4° | 40.0° |
| CB | CA | N | HA | 120.6° | 120.0° |
| CB | CA | N | HN | 33.6° | 176.0° |
| CB | CA | N | HNA | 153.6° | 60.0° |
| CA | CB | CG | HB | 120.0° | 120.0° |
| CA | CB | CG | HBA | 118.9° | 119.9° |
| CA | CB | HB | HBA | 119.0° | 120.0° |
| CA | CB | CG | SE | 167.9° | 180.0° |
| CA | CB | CG | HG | 47.9° | 60.0° |
| CA | CB | CG | HGA | 72.7° | 60.0° |
| CA | N | HN | HNA | 120.0° | 123.9° |
| N | CA | CB | CG | 176.1° | 65.0° |
| N | CA | CB | HB | 56.1° | 55.0° |
| N | CA | CB | HBA | 65.0° | 175.1° |
| HA | CA | N | HN | 87.0° | 56.1° |
| HA | CA | N | HNA | 33.0° | 179.9° |
| HA | CA | CB | CG | 56.0° | 54.9° |
| HA | CA | CB | HB | 64.0° | 174.9° |
| HA | CA | CB | HBA | 174.9° | 65.0° |
| CG | CB | HB | HBA | 118.9° | 120.0° |
| CB | CG | SE | HG | 120.0° | 120.0° |
| CB | CG | SE | HGA | 119.4° | 120.0° |
| CB | CG | HG | HGA | 119.4° | 120.0° |
| CB | CG | SE | CE | 146.7° | 76.3° |
| HB | CB | CG | SE | 72.1° | 60.0° |
| HB | CB | CG | HG | 167.9° | 180.0° |
| HB | CB | CG | HGA | 47.3° | 60.0° |
| HBA | CB | CG | SE | 49.0° | 60.0° |
| HBA | CB | CG | HG | 71.0° | 60.0° |
| HBA | CB | CG | HGA | 168.4° | 180.0° |
| SE | CG | HG | HGA | 119.4° | 120.0° |
| CG | SE | CE | HE | 33.7° | 43.6° |
| CG | SE | CE | HEA | 86.2° | 76.3° |
| CG | SE | CE | HEB | 153.8° | 163.6° |
| HG | CG | SE | CE | 26.6° | 163.6° |
| HGA | CG | SE | CE | 94.0° | 43.6° |
| SE | CE | HE | HEA | 120.0° | 120.0° |
| SE | CE | HE | HEB | 120.0° | 120.0° |
| SE | CE | HEA | HEB | 120.0° | 120.1° |
| HE | CE | HEA | HEB | 120.0° | 120.0° |
| N9 | C8 | N7 | H8 | 180.0° | 179.9° |
| N9 | C8 | N7 | C5 | 0.0° | 0.0° |
| C8 | N7 | C5 | C6 | 179.9° | 179.9° |
| H8 | C8 | N7 | C5 | 179.9° | 179.9° |
| N7 | C5 | C6 | N1 | 179.8° | 179.8° |
| N7 | C5 | C6 | N6 | 1.9° | 0.2° |
| C5 | C6 | N1 | N6 | 178.2° | 180.0° |
| C5 | C6 | N6 | HN6 | 131.3° | 0.0° |
| C5 | C6 | N6 | HN6A | 108.7° | 180.0° |
| N1 | C6 | N6 | HN6 | 46.9° | 179.9° |
| N1 | C6 | N6 | HN6A | 73.1° | 0.1° |
| C6 | N6 | HN6 | HN6A | 120.0° | 180.0° |
