LIH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4A | C4 | doub | 1.42Å | 1.45Å | Aromatic |
| C4A | C8A | sing | 1.42Å | 1.38Å | Aromatic |
| C4A | C5 | sing | 1.40Å | 1.42Å | Aromatic |
| C4 | N3 | sing | 1.33Å | 1.34Å | Aromatic |
| C4 | N4 | sing | 1.38Å | 1.35Å | |
| C2 | N3 | doub | 1.33Å | 1.35Å | Aromatic |
| C2 | N1 | sing | 1.32Å | 1.37Å | Aromatic |
| C2 | N2 | sing | 1.38Å | 1.28Å | |
| C8A | N1 | doub | 1.34Å | 1.39Å | Aromatic |
| C8A | N8 | sing | 1.33Å | 1.36Å | Aromatic |
| C5 | C6 | doub | 1.37Å | 1.38Å | Aromatic |
| C5 | C5A | sing | 1.51Å | 1.58Å | |
| C6 | C7 | sing | 1.39Å | 1.43Å | Aromatic |
| C6 | C9 | sing | 1.51Å | 1.55Å | |
| C7 | N8 | doub | 1.31Å | 1.33Å | Aromatic |
| C7 | H71 | sing | 1.08Å | 1.10Å | |
| C5A | H5A1 | sing | 1.09Å | 1.12Å | |
| C5A | H5A2 | sing | 1.09Å | 1.12Å | |
| C5A | H5A3 | sing | 1.09Å | 1.11Å | |
| C5' | C6' | doub | 1.38Å | 1.41Å | Aromatic |
| C5' | C4X | sing | 1.41Å | 1.41Å | Aromatic |
| C5' | N10 | sing | 1.39Å | 1.32Å | |
| C6' | C7' | sing | 1.39Å | 1.39Å | Aromatic |
| C6' | H6'1 | sing | 1.08Å | 1.10Å | |
| C7' | C8' | doub | 1.36Å | 1.30Å | Aromatic |
| C7' | H7'1 | sing | 1.08Å | 1.10Å | |
| C8' | C8X | sing | 1.40Å | 1.36Å | Aromatic |
| C8' | H8'1 | sing | 1.08Å | 1.10Å | |
| C9 | N10 | sing | 1.46Å | 1.46Å | |
| C9 | H91 | sing | 1.09Å | 1.12Å | |
| C9 | H92 | sing | 1.09Å | 1.11Å | |
| C4' | C4X | doub | 1.41Å | 1.49Å | Aromatic |
| C4' | C3' | sing | 1.37Å | 1.34Å | Aromatic |
| C4' | H4'1 | sing | 1.08Å | 1.10Å | |
| C4X | C8X | sing | 1.42Å | 1.43Å | Aromatic |
| C8X | N1' | doub | 1.34Å | 1.43Å | Aromatic |
| C2' | C3' | doub | 1.39Å | 1.35Å | Aromatic |
| C2' | N1' | sing | 1.31Å | 1.36Å | Aromatic |
| C2' | H2'1 | sing | 1.08Å | 1.10Å | |
| C3' | H3'1 | sing | 1.08Å | 1.10Å | |
| N10 | H101 | sing | 0.97Å | 1.02Å | |
| N4 | H41 | sing | 0.97Å | 1.02Å | |
| N4 | H42 | sing | 0.97Å | 1.02Å | |
| N2 | H21 | sing | 0.97Å | 1.02Å | |
| N2 | H22 | sing | 0.97Å | 1.02Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C4A | C8A | 113.7° | 118.5° |
| C4 | C4A | C5 | 127.4° | 122.2° |
| C4A | C4 | N3 | 122.2° | 118.3° |
| C4A | C4 | N4 | 124.9° | 120.9° |
| C8A | C4A | C5 | 118.6° | 119.3° |
| C4A | C8A | N1 | 123.1° | 118.5° |
| C4A | C8A | N8 | 124.7° | 119.8° |
| C4A | C5 | C6 | 118.5° | 118.1° |
| C4A | C5 | C5A | 126.3° | 121.0° |
| N3 | C4 | N4 | 112.9° | 120.9° |
| C4 | N3 | C2 | 119.6° | 121.3° |
| C4 | N4 | H41 | 106.8° | 120.0° |
| C4 | N4 | H42 | 124.9° | 120.0° |
| N3 | C2 | N1 | 122.1° | 122.9° |
| N3 | C2 | N2 | 119.5° | 118.6° |
| N1 | C2 | N2 | 118.4° | 118.5° |
| C2 | N1 | C8A | 117.7° | 120.5° |
| C2 | N2 | H21 | 108.6° | 120.0° |
| C2 | N2 | H22 | 119.5° | 120.0° |
| N1 | C8A | N8 | 112.2° | 121.7° |
| C8A | N8 | C7 | 115.0° | 121.2° |
| C6 | C5 | C5A | 113.4° | 120.9° |
| C5 | C6 | C7 | 117.2° | 119.8° |
| C5 | C6 | C9 | 122.0° | 120.1° |
| C5 | C5A | H5A1 | 106.3° | 109.4° |
| C5 | C5A | H5A2 | 126.3° | 109.5° |
| C5 | C5A | H5A3 | 106.3° | 109.5° |
| C7 | C6 | C9 | 120.4° | 120.1° |
| C6 | C7 | N8 | 125.9° | 121.8° |
| C6 | C7 | H71 | 121.0° | 119.1° |
| C6 | C9 | N10 | 111.1° | 109.5° |
| C6 | C9 | H91 | 111.6° | 109.5° |
| C6 | C9 | H92 | 111.6° | 109.5° |
| N8 | C7 | H71 | 113.1° | 119.2° |
| H5A1 | C5A | H5A2 | 106.3° | 109.5° |
| H5A1 | C5A | H5A3 | 103.2° | 109.5° |
| H5A2 | C5A | H5A3 | 106.3° | 109.4° |
| C6' | C5' | C4X | 114.3° | 119.3° |
| C6' | C5' | N10 | 123.8° | 120.3° |
| C5' | C6' | C7' | 121.1° | 120.6° |
| C5' | C6' | H6'1 | 120.1° | 119.7° |
| C4X | C5' | N10 | 121.9° | 120.4° |
| C5' | C4X | C4' | 122.6° | 121.3° |
| C5' | C4X | C8X | 121.6° | 119.6° |
| C5' | N10 | C9 | 122.8° | 120.1° |
| C5' | N10 | H101 | 107.5° | 120.0° |
| C7' | C6' | H6'1 | 118.8° | 119.7° |
| C6' | C7' | C8' | 123.6° | 121.2° |
| C6' | C7' | H7'1 | 121.6° | 119.4° |
| C8' | C7' | H7'1 | 114.8° | 119.5° |
| C7' | C8' | C8X | 119.2° | 120.1° |
| C7' | C8' | H8'1 | 118.3° | 119.9° |
| C8X | C8' | H8'1 | 122.5° | 120.0° |
| C8' | C8X | C4X | 119.5° | 119.2° |
| C8' | C8X | N1' | 121.0° | 121.0° |
| N10 | C9 | H91 | 111.6° | 109.5° |
| N10 | C9 | H92 | 111.6° | 109.5° |
| C9 | N10 | H101 | 107.5° | 119.9° |
| H91 | C9 | H92 | 98.8° | 109.4° |
| C4X | C4' | C3' | 122.2° | 118.1° |
| C4X | C4' | H4'1 | 124.6° | 120.9° |
| C4' | C4X | C8X | 115.5° | 119.1° |
| C3' | C4' | H4'1 | 113.3° | 121.0° |
| C4' | C3' | C2' | 118.6° | 120.0° |
| C4' | C3' | H3'1 | 120.2° | 120.1° |
| C4X | C8X | N1' | 119.3° | 119.8° |
| C8X | N1' | C2' | 119.0° | 121.3° |
| C3' | C2' | N1' | 125.1° | 121.7° |
| C3' | C2' | H2'1 | 117.3° | 119.2° |
| C2' | C3' | H3'1 | 121.2° | 120.0° |
| N1' | C2' | H2'1 | 117.6° | 119.1° |
| H41 | N4 | H42 | 106.7° | 120.0° |
| H21 | N2 | H22 | 108.6° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C4A | C8A | C5 | 174.1° | 179.3° |
| C4A | C4 | N3 | N4 | 178.7° | 179.8° |
| C4A | C4 | N3 | C2 | 2.9° | 0.2° |
| C4 | C4A | C8A | N1 | 13.6° | 0.4° |
| C4 | C4A | C8A | N8 | 170.5° | 179.9° |
| C4 | C4A | C5 | C6 | 170.7° | 179.8° |
| C4 | C4A | C5 | C5A | 25.5° | 0.5° |
| C4A | C4 | N4 | H41 | 54.8° | 140.3° |
| C4A | C4 | N4 | H42 | 180.0° | 39.7° |
| C8A | C4A | C4 | N3 | 12.7° | 0.4° |
| C8A | C4A | C4 | N4 | 165.9° | 179.8° |
| C4A | C8A | N1 | C2 | 4.9° | 0.2° |
| C4A | C8A | N1 | N8 | 176.4° | 179.7° |
| C8A | C4A | C5 | C6 | 2.5° | 0.5° |
| C8A | C4A | C5 | C5A | 161.2° | 179.8° |
| C4A | C8A | N8 | C7 | 0.9° | 0.3° |
| C5 | C4A | C4 | N3 | 173.8° | 179.7° |
| C5 | C4A | C4 | N4 | 7.6° | 0.5° |
| C5 | C4A | C8A | N1 | 172.3° | 179.7° |
| C5 | C4A | C8A | N8 | 3.7° | 0.5° |
| C4A | C5 | C6 | C5A | 165.8° | 179.7° |
| C4A | C5 | C6 | C7 | 0.9° | 0.3° |
| C4A | C5 | C6 | C9 | 173.4° | 179.7° |
| C4A | C5 | C5A | H5A1 | 54.7° | 82.7° |
| C4A | C5 | C5A | H5A2 | 180.0° | 37.3° |
| C4A | C5 | C5A | H5A3 | 54.7° | 157.3° |
| C4 | N3 | C2 | N1 | 7.2° | 0.0° |
| C4 | N3 | C2 | N2 | 175.1° | 180.0° |
| N3 | C4 | N4 | H41 | 126.6° | 39.5° |
| N3 | C4 | N4 | H42 | 1.3° | 140.5° |
| N4 | C4 | N3 | C2 | 175.8° | 180.0° |
| C4 | N4 | H41 | H42 | 135.6° | 180.0° |
| N3 | C2 | N1 | N2 | 177.8° | 180.0° |
| N3 | C2 | N1 | C8A | 6.3° | 0.0° |
| N3 | C2 | N2 | H21 | 54.7° | 0.0° |
| N3 | C2 | N2 | H22 | 180.0° | 179.9° |
| C2 | N1 | C8A | N8 | 178.7° | 180.0° |
| N1 | C2 | N2 | H21 | 127.4° | 180.0° |
| N1 | C2 | N2 | H22 | 2.1° | 0.1° |
| N2 | C2 | N1 | C8A | 175.9° | 179.9° |
| C2 | N2 | H21 | H22 | 131.4° | 179.9° |
| N1 | C8A | N8 | C7 | 175.4° | 180.0° |
| C8A | N8 | C7 | C6 | 3.0° | 0.1° |
| C8A | N8 | C7 | H71 | 176.9° | 180.0° |
| C5 | C6 | C7 | C9 | 172.6° | 180.0° |
| C5 | C6 | C7 | N8 | 4.0° | 0.1° |
| C5 | C6 | C7 | H71 | 176.0° | 180.0° |
| C6 | C5 | C5A | H5A1 | 140.8° | 97.6° |
| C6 | C5 | C5A | H5A2 | 15.5° | 142.4° |
| C6 | C5 | C5A | H5A3 | 109.7° | 22.4° |
| C5 | C6 | C9 | N10 | 169.0° | 74.3° |
| C5 | C6 | C9 | H91 | 65.7° | 45.7° |
| C5 | C6 | C9 | H92 | 43.8° | 165.6° |
| C5A | C5 | C6 | C7 | 166.7° | 180.0° |
| C5A | C5 | C6 | C9 | 20.8° | 0.1° |
| C5 | C5A | H5A1 | H5A2 | 136.7° | 120.0° |
| C5 | C5A | H5A1 | H5A3 | 111.7° | 120.0° |
| C5 | C5A | H5A2 | H5A3 | 125.3° | 120.1° |
| C6 | C7 | N8 | H71 | 180.0° | 180.0° |
| C7 | C6 | C9 | N10 | 18.7° | 105.6° |
| C7 | C6 | C9 | H91 | 106.5° | 134.3° |
| C7 | C6 | C9 | H92 | 144.0° | 14.4° |
| C9 | C6 | C7 | N8 | 176.6° | 180.0° |
| C9 | C6 | C7 | H71 | 3.4° | 0.0° |
| C6 | C9 | N10 | C5' | 76.6° | 179.1° |
| C6 | C9 | N10 | H91 | 125.3° | 120.0° |
| C6 | C9 | N10 | H92 | 125.3° | 120.1° |
| C6 | C9 | H91 | H92 | 117.5° | 120.0° |
| C6 | C9 | N10 | H101 | 158.2° | 0.9° |
| H5A1 | C5A | H5A2 | H5A3 | 109.5° | 120.0° |
| C6' | C5' | C4X | N10 | 178.8° | 179.8° |
| C5' | C6' | C7' | H6'1 | 180.0° | 179.9° |
| C5' | C6' | C7' | C8' | 2.2° | 0.0° |
| C5' | C6' | C7' | H7'1 | 177.8° | 180.0° |
| C6' | C5' | N10 | C9 | 3.1° | 0.0° |
| C6' | C5' | C4X | C4' | 175.1° | 179.7° |
| C6' | C5' | C4X | C8X | 1.2° | 0.5° |
| C6' | C5' | N10 | H101 | 128.4° | 180.0° |
| C4X | C5' | C6' | C7' | 1.2° | 0.3° |
| C4X | C5' | C6' | H6'1 | 178.9° | 179.8° |
| C5' | C4X | C8X | C8' | 6.7° | 0.6° |
| C4X | C5' | N10 | C9 | 178.3° | 179.7° |
| C5' | C4X | C4' | C8X | 174.3° | 179.1° |
| C5' | C4X | C4' | C3' | 178.6° | 179.7° |
| C5' | C4X | C4' | H4'1 | 1.4° | 0.6° |
| C5' | C4X | C8X | N1' | 178.1° | 179.7° |
| C4X | C5' | N10 | H101 | 53.0° | 0.2° |
| N10 | C5' | C6' | C7' | 179.9° | 179.9° |
| N10 | C5' | C6' | H6'1 | 0.1° | 0.0° |
| C5' | N10 | C9 | H101 | 125.3° | 180.0° |
| C5' | N10 | C9 | H91 | 158.2° | 60.9° |
| C5' | N10 | C9 | H92 | 48.7° | 59.0° |
| N10 | C5' | C4X | C4' | 3.6° | 0.6° |
| N10 | C5' | C4X | C8X | 177.6° | 179.7° |
| C6' | C7' | C8' | H7'1 | 180.0° | 180.0° |
| C6' | C7' | C8' | C8X | 7.8° | 0.0° |
| C6' | C7' | C8' | H8'1 | 172.2° | 179.9° |
| H6'1 | C6' | C7' | C8' | 177.8° | 179.9° |
| H6'1 | C6' | C7' | H7'1 | 2.2° | 0.0° |
| C7' | C8' | C8X | H8'1 | 180.0° | 179.9° |
| C7' | C8' | C8X | C4X | 9.8° | 0.3° |
| C7' | C8' | C8X | N1' | 175.0° | 179.9° |
| H7'1 | C7' | C8' | C8X | 172.2° | 180.0° |
| H7'1 | C7' | C8' | H8'1 | 7.8° | 0.0° |
| C8' | C8X | C4X | C4' | 178.9° | 179.7° |
| C8' | C8X | C4X | N1' | 175.2° | 179.8° |
| C8' | C8X | N1' | C2' | 175.2° | 180.0° |
| H8'1 | C8' | C8X | C4X | 170.2° | 179.8° |
| H8'1 | C8' | C8X | N1' | 4.9° | 0.0° |
| N10 | C9 | H91 | H92 | 117.5° | 119.9° |
| H91 | C9 | N10 | H101 | 32.9° | 119.1° |
| H92 | C9 | N10 | H101 | 76.6° | 121.0° |
| C4X | C4' | C3' | H4'1 | 180.0° | 179.7° |
| C4' | C4X | C8X | N1' | 3.7° | 0.5° |
| C4X | C4' | C3' | C2' | 6.3° | 0.3° |
| C4X | C4' | C3' | H3'1 | 173.7° | 179.7° |
| C3' | C4' | C4X | C8X | 7.1° | 0.5° |
| C4' | C3' | C2' | H3'1 | 180.0° | 180.0° |
| C4' | C3' | C2' | N1' | 2.1° | 0.0° |
| C4' | C3' | C2' | H2'1 | 177.9° | 180.0° |
| H4'1 | C4' | C4X | C8X | 173.0° | 179.7° |
| H4'1 | C4' | C3' | C2' | 173.7° | 180.0° |
| H4'1 | C4' | C3' | H3'1 | 6.3° | 0.0° |
| C4X | C8X | N1' | C2' | 0.0° | 0.2° |
| C8X | N1' | C2' | C3' | 1.1° | 0.1° |
| C8X | N1' | C2' | H2'1 | 178.9° | 180.0° |
| C3' | C2' | N1' | H2'1 | 180.0° | 179.9° |
| N1' | C2' | C3' | H3'1 | 177.9° | 180.0° |
| H2'1 | C2' | C3' | H3'1 | 2.1° | 0.0° |
