MNI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1B | C1B | doub | 1.23Å | 1.23Å | |
| C1B | N1B | sing | 1.40Å | 1.34Å | |
| C1B | C2B | sing | 1.49Å | 1.51Å | |
| C2B | C3B | doub | 1.38Å | 1.40Å | Aromatic |
| C2B | C7B | sing | 1.38Å | 1.39Å | Aromatic |
| C3B | C4B | sing | 1.40Å | 1.40Å | Aromatic |
| C3B | H3B | sing | 1.09Å | 1.08Å | |
| C4B | C5B | doub | 1.40Å | 1.41Å | Aromatic |
| C4B | H4B | sing | 1.09Å | 1.08Å | |
| C5B | C6B | sing | 1.40Å | 1.40Å | Aromatic |
| C5B | N5B | sing | 1.41Å | 1.37Å | |
| N5B | C8B | sing | 1.45Å | 1.45Å | |
| N5B | C9B | sing | 1.45Å | 1.46Å | |
| C8B | H8B1 | sing | 1.09Å | 1.10Å | |
| C8B | H8B2 | sing | 1.09Å | 1.10Å | |
| C8B | H8B3 | sing | 1.09Å | 1.10Å | |
| C9B | H9B1 | sing | 1.09Å | 1.10Å | |
| C9B | H9B2 | sing | 1.09Å | 1.10Å | |
| C9B | H9B3 | sing | 1.09Å | 1.10Å | |
| C6B | C7B | doub | 1.39Å | 1.39Å | Aromatic |
| C6B | H6B | sing | 1.09Å | 1.08Å | |
| C7B | H7B | sing | 1.09Å | 1.08Å | |
| N1B | C1A | sing | 1.43Å | 1.46Å | |
| N1B | HN1B | sing | 1.02Å | 1.00Å | |
| C1A | C2A | sing | 1.53Å | 1.52Å | |
| C1A | H1A1 | sing | 1.09Å | 1.10Å | |
| C1A | H1A2 | sing | 1.08Å | 1.10Å | |
| C2A | N5A | sing | 1.47Å | 1.44Å | |
| C2A | C3A | sing | 1.53Å | 1.51Å | |
| C2A | H2A | sing | 1.10Å | 1.10Å | |
| N5A | C5M | sing | 1.46Å | 1.45Å | |
| N5A | HN5A | sing | 1.02Å | 1.00Å | |
| C5M | C6A | sing | 1.52Å | 1.52Å | |
| C5M | C4A | sing | 1.52Å | 1.53Å | |
| C5M | H5M | sing | 1.10Å | 1.10Å | |
| C6A | O6A | sing | 1.42Å | 1.44Å | |
| C6A | H6A1 | sing | 1.09Å | 1.10Å | |
| C6A | H6A2 | sing | 1.09Å | 1.10Å | |
| O6A | HO6A | sing | 0.97Å | 0.95Å | |
| C4A | O4A | sing | 1.42Å | 1.42Å | |
| C4A | C3A | sing | 1.52Å | 1.52Å | |
| C4A | H4A | sing | 1.10Å | 1.10Å | |
| O4A | HO4A | sing | 0.97Å | 0.95Å | |
| C3A | O3A | sing | 1.42Å | 1.44Å | |
| C3A | H3A | sing | 1.10Å | 1.10Å | |
| O3A | HO3A | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1B | C1B | N1B | 119.6° | 124.3° |
| O1B | C1B | C2B | 118.5° | 119.2° |
| N1B | C1B | C2B | 121.9° | 116.5° |
| C1B | N1B | C1A | 124.7° | 123.1° |
| C1B | N1B | HN1B | 117.6° | 118.9° |
| C1B | C2B | C3B | 123.1° | 118.8° |
| C1B | C2B | C7B | 117.9° | 118.9° |
| C3B | C2B | C7B | 119.0° | 122.3° |
| C2B | C3B | C4B | 120.3° | 118.9° |
| C2B | C3B | H3B | 119.8° | 121.8° |
| C2B | C7B | C6B | 120.7° | 118.8° |
| C2B | C7B | H7B | 119.6° | 121.7° |
| C4B | C3B | H3B | 119.8° | 119.3° |
| C3B | C4B | C5B | 120.7° | 120.0° |
| C3B | C4B | H4B | 119.7° | 119.5° |
| C5B | C4B | H4B | 119.7° | 120.6° |
| C4B | C5B | C6B | 118.4° | 120.0° |
| C4B | C5B | N5B | 121.7° | 120.0° |
| C6B | C5B | N5B | 120.0° | 120.0° |
| C5B | C6B | C7B | 121.0° | 120.0° |
| C5B | C6B | H6B | 119.5° | 120.5° |
| C5B | N5B | C8B | 120.8° | 120.4° |
| C5B | N5B | C9B | 121.8° | 120.4° |
| C8B | N5B | C9B | 117.4° | 119.2° |
| N5B | C8B | H8B1 | 109.5° | 110.1° |
| N5B | C8B | H8B2 | 109.5° | 110.2° |
| N5B | C8B | H8B3 | 109.5° | 110.3° |
| N5B | C9B | H9B1 | 109.5° | 110.1° |
| N5B | C9B | H9B2 | 109.4° | 110.3° |
| N5B | C9B | H9B3 | 109.5° | 110.2° |
| H8B1 | C8B | H8B2 | 109.4° | 108.7° |
| H8B1 | C8B | H8B3 | 109.5° | 108.8° |
| H8B2 | C8B | H8B3 | 109.5° | 108.7° |
| H9B1 | C9B | H9B2 | 109.5° | 108.8° |
| H9B1 | C9B | H9B3 | 109.4° | 108.8° |
| H9B2 | C9B | H9B3 | 109.5° | 108.7° |
| C7B | C6B | H6B | 119.5° | 119.4° |
| C6B | C7B | H7B | 119.6° | 119.4° |
| C1A | N1B | HN1B | 117.7° | 117.9° |
| N1B | C1A | C2A | 119.5° | 110.1° |
| N1B | C1A | H1A1 | 106.3° | 109.0° |
| N1B | C1A | H1A2 | 103.9° | 109.1° |
| C2A | C1A | H1A1 | 106.3° | 109.1° |
| C2A | C1A | H1A2 | 103.9° | 109.3° |
| C1A | C2A | N5A | 112.5° | 111.7° |
| C1A | C2A | C3A | 115.5° | 112.0° |
| C1A | C2A | H2A | 101.7° | 107.4° |
| H1A1 | C1A | H1A2 | 117.7° | 110.2° |
| N5A | C2A | C3A | 105.4° | 106.1° |
| N5A | C2A | H2A | 112.5° | 108.9° |
| C2A | N5A | C5M | 111.9° | 107.6° |
| C2A | N5A | HN5A | 108.7° | 108.3° |
| C3A | C2A | H2A | 109.3° | 110.8° |
| C2A | C3A | C4A | 100.7° | 104.1° |
| C2A | C3A | O3A | 112.4° | 110.5° |
| C2A | C3A | H3A | 115.0° | 112.5° |
| C5M | N5A | HN5A | 108.7° | 108.9° |
| N5A | C5M | C6A | 111.2° | 111.4° |
| N5A | C5M | C4A | 102.5° | 102.9° |
| N5A | C5M | H5M | 115.6° | 110.1° |
| C6A | C5M | C4A | 116.4° | 113.1° |
| C6A | C5M | H5M | 101.5° | 108.2° |
| C5M | C6A | O6A | 108.7° | 108.6° |
| C5M | C6A | H6A1 | 109.7° | 110.0° |
| C5M | C6A | H6A2 | 109.9° | 110.0° |
| C4A | C5M | H5M | 110.3° | 111.0° |
| C5M | C4A | O4A | 112.8° | 110.8° |
| C5M | C4A | C3A | 104.1° | 102.0° |
| C5M | C4A | H4A | 111.9° | 112.8° |
| O6A | C6A | H6A1 | 109.7° | 109.3° |
| O6A | C6A | H6A2 | 109.9° | 109.3° |
| C6A | O6A | HO6A | 109.5° | 107.0° |
| H6A1 | C6A | H6A2 | 108.9° | 109.7° |
| O4A | C4A | C3A | 112.3° | 111.0° |
| O4A | C4A | H4A | 103.6° | 108.4° |
| C4A | O4A | HO4A | 109.5° | 106.9° |
| C3A | C4A | H4A | 112.4° | 111.8° |
| C4A | C3A | O3A | 114.0° | 110.4° |
| C4A | C3A | H3A | 113.4° | 111.2° |
| O3A | C3A | H3A | 102.0° | 108.1° |
| C3A | O3A | HO3A | 109.5° | 107.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1B | C1B | N1B | C2B | 179.2° | 178.9° |
| O1B | C1B | C2B | C3B | 179.6° | 26.0° |
| O1B | C1B | C2B | C7B | 0.2° | 154.0° |
| O1B | C1B | N1B | C1A | 4.4° | 0.0° |
| O1B | C1B | N1B | HN1B | 175.6° | 175.9° |
| N1B | C1B | C2B | C3B | 1.2° | 153.0° |
| N1B | C1B | C2B | C7B | 179.4° | 27.0° |
| C1B | N1B | C1A | HN1B | 180.0° | 175.9° |
| C1B | N1B | C1A | C2A | 107.1° | 90.0° |
| C1B | N1B | C1A | H1A1 | 132.9° | 29.6° |
| C1B | N1B | C1A | H1A2 | 8.0° | 150.0° |
| C1B | C2B | C3B | C7B | 179.3° | 179.9° |
| C1B | C2B | C3B | C4B | 179.7° | 179.9° |
| C1B | C2B | C3B | H3B | 0.4° | 0.1° |
| C1B | C2B | C7B | C6B | 180.0° | 179.9° |
| C1B | C2B | C7B | H7B | 0.1° | 0.0° |
| C2B | C1B | N1B | C1A | 176.4° | 178.9° |
| C2B | C1B | N1B | HN1B | 3.6° | 3.0° |
| C2B | C3B | C4B | H3B | 180.0° | 180.0° |
| C2B | C3B | C4B | C5B | 0.0° | 0.0° |
| C2B | C3B | C4B | H4B | 180.0° | 180.0° |
| C3B | C2B | C7B | C6B | 0.6° | 0.0° |
| C3B | C2B | C7B | H7B | 179.4° | 179.9° |
| C7B | C2B | C3B | C4B | 0.3° | 0.0° |
| C7B | C2B | C3B | H3B | 179.7° | 180.0° |
| C2B | C7B | C6B | C5B | 0.5° | 0.0° |
| C2B | C7B | C6B | H7B | 180.0° | 179.9° |
| C2B | C7B | C6B | H6B | 179.5° | 179.9° |
| C3B | C4B | C5B | H4B | 180.0° | 180.0° |
| C3B | C4B | C5B | C6B | 0.1° | 0.0° |
| C3B | C4B | C5B | N5B | 179.9° | 180.0° |
| H3B | C3B | C4B | C5B | 180.0° | 180.0° |
| H3B | C3B | C4B | H4B | 0.0° | 0.0° |
| C4B | C5B | C6B | N5B | 179.9° | 180.0° |
| C4B | C5B | N5B | C8B | 0.5° | 30.0° |
| C4B | C5B | N5B | C9B | 179.8° | 149.4° |
| C4B | C5B | C6B | C7B | 0.2° | 0.0° |
| C4B | C5B | C6B | H6B | 179.8° | 179.9° |
| H4B | C4B | C5B | C6B | 179.9° | 180.0° |
| H4B | C4B | C5B | N5B | 0.1° | 0.0° |
| C6B | C5B | N5B | C8B | 179.5° | 150.0° |
| C6B | C5B | N5B | C9B | 0.1° | 30.6° |
| C5B | C6B | C7B | H6B | 180.0° | 179.9° |
| C5B | C6B | C7B | H7B | 179.5° | 179.9° |
| C5B | N5B | C8B | C9B | 179.4° | 179.4° |
| C5B | N5B | C8B | H8B1 | 25.4° | 179.8° |
| C5B | N5B | C8B | H8B2 | 94.6° | 60.3° |
| C5B | N5B | C8B | H8B3 | 145.4° | 59.7° |
| C5B | N5B | C9B | H9B1 | 85.3° | 17.7° |
| C5B | N5B | C9B | H9B2 | 154.7° | 137.7° |
| C5B | N5B | C9B | H9B3 | 34.7° | 102.3° |
| N5B | C5B | C6B | C7B | 179.9° | 180.0° |
| N5B | C5B | C6B | H6B | 0.1° | 0.2° |
| N5B | C8B | H8B1 | H8B2 | 120.0° | 120.8° |
| N5B | C8B | H8B1 | H8B3 | 120.0° | 121.0° |
| N5B | C8B | H8B2 | H8B3 | 120.0° | 120.9° |
| C8B | N5B | C9B | H9B1 | 94.1° | 161.7° |
| C8B | N5B | C9B | H9B2 | 25.9° | 41.7° |
| C8B | N5B | C9B | H9B3 | 145.9° | 78.3° |
| C9B | N5B | C8B | H8B1 | 154.0° | 0.8° |
| C9B | N5B | C8B | H8B2 | 86.0° | 119.1° |
| C9B | N5B | C8B | H8B3 | 34.0° | 120.9° |
| N5B | C9B | H9B1 | H9B2 | 120.0° | 120.9° |
| N5B | C9B | H9B1 | H9B3 | 120.0° | 120.9° |
| N5B | C9B | H9B2 | H9B3 | 120.0° | 120.9° |
| H8B1 | C8B | H8B2 | H8B3 | 120.0° | 118.3° |
| H9B1 | C9B | H9B2 | H9B3 | 120.0° | 118.3° |
| H6B | C6B | C7B | H7B | 0.5° | 0.1° |
| N1B | C1A | C2A | H1A1 | 120.0° | 119.6° |
| N1B | C1A | C2A | H1A2 | 115.1° | 119.8° |
| N1B | C1A | H1A1 | H1A2 | 115.9° | 119.7° |
| N1B | C1A | C2A | N5A | 52.4° | 179.2° |
| N1B | C1A | C2A | C3A | 68.7° | 60.4° |
| N1B | C1A | C2A | H2A | 173.1° | 61.5° |
| HN1B | N1B | C1A | C2A | 72.9° | 94.0° |
| HN1B | N1B | C1A | H1A1 | 47.1° | 146.3° |
| HN1B | N1B | C1A | H1A2 | 172.0° | 25.9° |
| C2A | C1A | H1A1 | H1A2 | 115.9° | 120.0° |
| C1A | C2A | N5A | C3A | 126.7° | 122.3° |
| C1A | C2A | N5A | H2A | 114.2° | 118.4° |
| C1A | C2A | C3A | H2A | 113.9° | 119.9° |
| C1A | C2A | N5A | C5M | 139.7° | 109.0° |
| C1A | C2A | N5A | HN5A | 19.8° | 133.4° |
| C1A | C2A | C3A | C4A | 156.7° | 135.2° |
| C1A | C2A | C3A | O3A | 81.5° | 106.2° |
| C1A | C2A | C3A | H3A | 34.5° | 14.7° |
| H1A1 | C1A | C2A | N5A | 67.5° | 61.2° |
| H1A1 | C1A | C2A | C3A | 171.3° | 180.0° |
| H1A1 | C1A | C2A | H2A | 53.1° | 58.1° |
| H1A2 | C1A | C2A | N5A | 167.6° | 59.4° |
| H1A2 | C1A | C2A | C3A | 46.5° | 59.4° |
| H1A2 | C1A | C2A | H2A | 71.8° | 178.7° |
| N5A | C2A | C3A | H2A | 121.2° | 118.0° |
| C2A | N5A | C5M | HN5A | 120.0° | 117.2° |
| C2A | N5A | C5M | C6A | 136.8° | 155.9° |
| C2A | N5A | C5M | C4A | 11.7° | 34.4° |
| C2A | N5A | C5M | H5M | 108.2° | 84.0° |
| N5A | C2A | C3A | C4A | 31.8° | 13.2° |
| N5A | C2A | C3A | O3A | 153.6° | 131.8° |
| N5A | C2A | C3A | H3A | 90.4° | 107.3° |
| C3A | C2A | N5A | C5M | 13.0° | 13.2° |
| C3A | C2A | N5A | HN5A | 107.0° | 104.4° |
| C2A | C3A | C4A | C5M | 39.1° | 33.4° |
| C2A | C3A | C4A | O4A | 161.4° | 151.4° |
| C2A | C3A | C4A | O3A | 120.6° | 118.6° |
| C2A | C3A | C4A | H3A | 123.4° | 121.4° |
| C2A | C3A | C4A | H4A | 82.2° | 87.4° |
| C2A | C3A | O3A | H3A | 123.6° | 123.5° |
| C2A | C3A | O3A | HO3A | 93.7° | 45.1° |
| H2A | C2A | N5A | C5M | 106.1° | 132.5° |
| H2A | C2A | N5A | HN5A | 134.0° | 14.9° |
| H2A | C2A | C3A | C4A | 89.3° | 104.8° |
| H2A | C2A | C3A | O3A | 32.4° | 13.8° |
| H2A | C2A | C3A | H3A | 148.4° | 134.6° |
| N5A | C5M | C6A | C4A | 116.8° | 115.4° |
| N5A | C5M | C6A | H5M | 123.4° | 121.2° |
| N5A | C5M | C4A | H5M | 123.6° | 117.7° |
| N5A | C5M | C6A | O6A | 50.1° | 64.2° |
| N5A | C5M | C6A | H6A1 | 69.9° | 55.3° |
| N5A | C5M | C6A | H6A2 | 170.4° | 176.3° |
| N5A | C5M | C4A | O4A | 153.8° | 159.9° |
| N5A | C5M | C4A | C3A | 31.7° | 41.7° |
| N5A | C5M | C4A | H4A | 89.9° | 78.4° |
| HN5A | N5A | C5M | C6A | 103.2° | 38.7° |
| HN5A | N5A | C5M | C4A | 131.7° | 82.8° |
| HN5A | N5A | C5M | H5M | 11.7° | 158.8° |
| C6A | C5M | C4A | H5M | 114.8° | 121.9° |
| C5M | C6A | O6A | H6A1 | 120.0° | 119.9° |
| C5M | C6A | O6A | H6A2 | 120.3° | 120.0° |
| C5M | C6A | H6A1 | H6A2 | 120.4° | 121.1° |
| C5M | C6A | O6A | HO6A | 169.7° | 7.5° |
| C6A | C5M | C4A | O4A | 84.7° | 79.8° |
| C6A | C5M | C4A | C3A | 153.3° | 162.0° |
| C6A | C5M | C4A | H4A | 31.7° | 42.0° |
| C4A | C5M | C6A | O6A | 166.9° | 179.5° |
| C4A | C5M | C6A | H6A1 | 46.9° | 60.0° |
| C4A | C5M | C6A | H6A2 | 72.8° | 60.9° |
| C5M | C4A | O4A | C3A | 117.3° | 112.6° |
| C5M | C4A | O4A | H4A | 121.2° | 124.3° |
| C5M | C4A | C3A | H4A | 121.3° | 120.7° |
| C5M | C4A | O4A | HO4A | 87.9° | 40.2° |
| C5M | C4A | C3A | O3A | 159.7° | 152.0° |
| C5M | C4A | C3A | H3A | 84.3° | 88.0° |
| H5M | C5M | C6A | O6A | 73.4° | 57.0° |
| H5M | C5M | C6A | H6A1 | 166.6° | 176.5° |
| H5M | C5M | C6A | H6A2 | 46.9° | 62.6° |
| H5M | C5M | C4A | O4A | 30.2° | 42.2° |
| H5M | C5M | C4A | C3A | 91.9° | 76.1° |
| H5M | C5M | C4A | H4A | 146.5° | 163.9° |
| O6A | C6A | H6A1 | H6A2 | 120.3° | 119.8° |
| H6A1 | C6A | O6A | HO6A | 49.7° | 112.4° |
| H6A2 | C6A | O6A | HO6A | 70.0° | 127.5° |
| O4A | C4A | C3A | H4A | 116.4° | 121.2° |
| O4A | C4A | C3A | O3A | 78.0° | 90.0° |
| O4A | C4A | C3A | H3A | 38.1° | 30.0° |
| C3A | C4A | O4A | HO4A | 154.8° | 152.8° |
| C4A | C3A | O3A | H3A | 122.5° | 121.9° |
| C4A | C3A | O3A | HO3A | 152.5° | 69.5° |
| H4A | C4A | O4A | HO4A | 33.3° | 84.1° |
| H4A | C4A | C3A | O3A | 38.4° | 31.2° |
| H4A | C4A | C3A | H3A | 154.5° | 151.2° |
| H3A | C3A | O3A | HO3A | 30.0° | 168.6° |
