JI1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C3 | doub | 1.38Å | 1.41Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.42Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.41Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.42Å | Aromatic |
| C2 | N2 | sing | 1.39Å | 1.31Å | |
| C2 | N1 | doub | 1.32Å | 1.35Å | Aromatic |
| C5' | C4' | sing | 1.54Å | 1.54Å | |
| C5' | N1' | sing | 1.49Å | 1.47Å | |
| C4' | C3' | sing | 1.54Å | 1.56Å | |
| C4' | C7 | sing | 1.53Å | 1.58Å | |
| C6 | N1 | sing | 1.32Å | 1.34Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.54Å | |
| C3' | N8 | sing | 1.47Å | 1.49Å | |
| C3' | C2' | sing | 1.54Å | 1.55Å | |
| N1' | C2' | sing | 1.49Å | 1.50Å | |
| N8 | C9 | sing | 1.47Å | 1.48Å | |
| C9 | C10 | sing | 1.53Å | 1.54Å | |
| O12 | C11 | sing | 1.43Å | 1.43Å | |
| C10 | C11 | sing | 1.53Å | 1.55Å | |
| N2 | HN21 | sing | 0.97Å | 1.00Å | |
| N2 | HN22 | sing | 0.97Å | 1.00Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| N1' | HN1' | sing | 1.01Å | 1.00Å | |
| C2' | H2'1 | sing | 1.09Å | 1.10Å | |
| C2' | H2'2 | sing | 1.09Å | 1.10Å | |
| C3' | H3' | sing | 1.09Å | 1.10Å | |
| C4' | H4' | sing | 1.09Å | 1.10Å | |
| C5' | H5'1 | sing | 1.09Å | 1.10Å | |
| C5' | H5'2 | sing | 1.09Å | 1.10Å | |
| C7 | H71 | sing | 1.09Å | 1.10Å | |
| C7 | H72 | sing | 1.09Å | 1.10Å | |
| N8 | HN8 | sing | 1.01Å | 1.00Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| O12 | HO12 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C4 | C5 | 119.8° | 118.5° |
| C4 | C3 | C2 | 118.4° | 119.1° |
| C4 | C3 | H3 | 120.8° | 120.5° |
| C3 | C4 | H4 | 120.1° | 120.7° |
| C4 | C5 | C6 | 118.3° | 119.3° |
| C5 | C4 | H4 | 120.1° | 120.7° |
| C4 | C5 | H5 | 120.8° | 120.3° |
| C3 | C2 | N2 | 120.4° | 119.7° |
| C3 | C2 | N1 | 120.4° | 120.6° |
| C2 | C3 | H3 | 120.8° | 120.5° |
| C5 | C6 | N1 | 120.3° | 120.8° |
| C5 | C6 | C7 | 120.9° | 119.5° |
| C6 | C5 | H5 | 120.8° | 120.3° |
| N2 | C2 | N1 | 119.2° | 119.7° |
| C2 | N2 | HN21 | 109.5° | 120.0° |
| C2 | N2 | HN22 | 109.5° | 120.0° |
| C2 | N1 | C6 | 122.7° | 121.7° |
| C4' | C5' | N1' | 105.5° | 104.6° |
| C5' | C4' | C3' | 102.2° | 105.1° |
| C5' | C4' | C7 | 110.7° | 110.3° |
| C5' | C4' | H4' | 114.4° | 110.4° |
| C4' | C5' | H5'1 | 110.8° | 110.4° |
| C4' | C5' | H5'2 | 111.7° | 110.4° |
| C5' | N1' | C2' | 109.1° | 104.2° |
| C5' | N1' | HN1' | 109.6° | 111.0° |
| N1' | C5' | H5'1 | 110.8° | 110.4° |
| N1' | C5' | H5'2 | 111.7° | 110.4° |
| C3' | C4' | C7 | 112.4° | 110.3° |
| C4' | C3' | N8 | 113.5° | 110.3° |
| C4' | C3' | C2' | 103.3° | 105.0° |
| C4' | C3' | H3' | 111.1° | 110.4° |
| C3' | C4' | H4' | 112.8° | 110.4° |
| C4' | C7 | C6 | 111.3° | 109.4° |
| C7 | C4' | H4' | 104.6° | 110.3° |
| C4' | C7 | H71 | 108.9° | 109.4° |
| C4' | C7 | H72 | 108.5° | 109.5° |
| N1 | C6 | C7 | 118.8° | 119.7° |
| C6 | C7 | H71 | 108.8° | 109.4° |
| C6 | C7 | H72 | 108.5° | 109.5° |
| N8 | C3' | C2' | 109.8° | 110.3° |
| C3' | N8 | C9 | 120.7° | 111.0° |
| N8 | C3' | H3' | 104.7° | 110.3° |
| C3' | N8 | HN8 | 105.9° | 111.0° |
| C3' | C2' | N1' | 106.3° | 104.6° |
| C3' | C2' | H2'1 | 110.6° | 110.4° |
| C3' | C2' | H2'2 | 111.2° | 110.5° |
| C2' | C3' | H3' | 114.7° | 110.3° |
| C2' | N1' | HN1' | 109.6° | 111.0° |
| N1' | C2' | H2'1 | 110.5° | 110.4° |
| N1' | C2' | H2'2 | 111.3° | 110.4° |
| N8 | C9 | C10 | 111.6° | 109.5° |
| C9 | N8 | HN8 | 105.9° | 111.0° |
| N8 | C9 | H91 | 108.8° | 109.5° |
| N8 | C9 | H92 | 108.3° | 109.5° |
| C9 | C10 | C11 | 109.9° | 109.5° |
| C10 | C9 | H91 | 108.7° | 109.5° |
| C10 | C9 | H92 | 108.3° | 109.5° |
| C9 | C10 | H101 | 109.3° | 109.4° |
| C9 | C10 | H102 | 109.2° | 109.5° |
| O12 | C11 | C10 | 108.0° | 109.5° |
| O12 | C11 | H111 | 110.0° | 109.5° |
| O12 | C11 | H112 | 110.3° | 109.5° |
| C11 | O12 | HO12 | 109.5° | 114.0° |
| C11 | C10 | H101 | 109.3° | 109.5° |
| C11 | C10 | H102 | 109.2° | 109.5° |
| C10 | C11 | H111 | 110.0° | 109.5° |
| C10 | C11 | H112 | 110.3° | 109.5° |
| HN21 | N2 | HN22 | 109.5° | 120.1° |
| H2'1 | C2' | H2'2 | 107.0° | 110.4° |
| H5'1 | C5' | H5'2 | 106.5° | 110.5° |
| H71 | C7 | H72 | 110.9° | 109.5° |
| H91 | C9 | H92 | 111.2° | 109.4° |
| H101 | C10 | H102 | 109.8° | 109.5° |
| H111 | C11 | H112 | 108.3° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C4 | C3 | C2 | H3 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.0° | 0.0° |
| C4 | C3 | C2 | N2 | 179.5° | 180.0° |
| C4 | C3 | C2 | N1 | 0.4° | 0.0° |
| C3 | C4 | C5 | H5 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 0.4° | 0.1° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | N1 | 0.3° | 0.0° |
| C4 | C5 | C6 | C7 | 179.0° | 180.0° |
| C5 | C4 | C3 | H3 | 179.6° | 179.9° |
| C3 | C2 | N2 | N1 | 179.9° | 180.0° |
| C3 | C2 | N1 | C6 | 0.0° | 0.0° |
| C3 | C2 | N2 | HN21 | 60.2° | 180.0° |
| C3 | C2 | N2 | HN22 | 59.8° | 0.0° |
| C2 | C3 | C4 | H4 | 179.6° | 179.9° |
| C5 | C6 | N1 | C2 | 0.3° | 0.0° |
| C5 | C6 | C7 | C4' | 87.3° | 125.0° |
| C5 | C6 | N1 | C7 | 179.4° | 180.0° |
| C6 | C5 | C4 | H4 | 180.0° | 179.9° |
| C5 | C6 | C7 | H71 | 32.7° | 115.1° |
| C5 | C6 | C7 | H72 | 153.5° | 5.0° |
| N2 | C2 | N1 | C6 | 179.9° | 180.0° |
| C2 | N2 | HN21 | HN22 | 120.0° | 180.0° |
| N2 | C2 | C3 | H3 | 0.5° | 0.0° |
| C2 | N1 | C6 | C7 | 179.1° | 180.0° |
| N1 | C2 | N2 | HN21 | 119.8° | 0.0° |
| N1 | C2 | N2 | HN22 | 120.1° | 180.0° |
| N1 | C2 | C3 | H3 | 179.6° | 180.0° |
| C4' | C5' | N1' | H5'1 | 120.0° | 118.8° |
| C4' | C5' | N1' | H5'2 | 121.5° | 118.8° |
| C5' | C4' | C3' | C7 | 118.7° | 118.9° |
| C5' | C4' | C3' | H4' | 123.3° | 119.0° |
| C5' | C4' | C7 | H4' | 123.7° | 122.2° |
| C5' | C4' | C7 | C6 | 64.8° | 69.3° |
| C5' | C4' | C3' | N8 | 153.6° | 118.9° |
| C5' | C4' | C3' | C2' | 34.7° | 0.0° |
| C4' | C5' | N1' | C2' | 22.5° | 39.5° |
| C4' | C5' | N1' | HN1' | 142.5° | 80.1° |
| C5' | C4' | C3' | H3' | 88.7° | 118.9° |
| C4' | C5' | H5'1 | H5'2 | 121.6° | 122.4° |
| C5' | C4' | C7 | H71 | 175.2° | 50.6° |
| C5' | C4' | C7 | H72 | 54.5° | 170.6° |
| N1' | C5' | C4' | C3' | 35.5° | 23.9° |
| N1' | C5' | C4' | C7 | 84.4° | 142.7° |
| C5' | N1' | C2' | C3' | 0.1° | 39.5° |
| C5' | N1' | C2' | HN1' | 120.0° | 119.5° |
| C5' | N1' | C2' | H2'1 | 119.9° | 158.2° |
| C5' | N1' | C2' | H2'2 | 121.3° | 79.4° |
| N1' | C5' | C4' | H4' | 157.7° | 95.1° |
| N1' | C5' | H5'1 | H5'2 | 121.6° | 122.4° |
| C3' | C4' | C7 | H4' | 122.7° | 122.1° |
| C3' | C4' | C7 | C6 | 178.3° | 175.0° |
| C4' | C3' | N8 | C2' | 115.1° | 115.6° |
| C4' | C3' | N8 | H3' | 121.3° | 122.2° |
| C4' | C3' | C2' | H3' | 121.1° | 118.9° |
| C4' | C3' | C2' | N1' | 22.0° | 23.9° |
| C4' | C3' | N8 | C9 | 166.2° | 157.9° |
| C4' | C3' | C2' | H2'1 | 98.0° | 142.6° |
| C4' | C3' | C2' | H2'2 | 143.3° | 95.0° |
| C3' | C4' | C5' | H5'1 | 84.5° | 94.9° |
| C3' | C4' | C5' | H5'2 | 157.0° | 142.6° |
| C3' | C4' | C7 | H71 | 61.7° | 65.0° |
| C3' | C4' | C7 | H72 | 59.1° | 55.0° |
| C4' | C3' | N8 | HN8 | 73.8° | 78.1° |
| C4' | C7 | C6 | N1 | 92.1° | 54.9° |
| C4' | C7 | C6 | H71 | 120.0° | 119.9° |
| C4' | C7 | C6 | H72 | 119.2° | 120.0° |
| C7 | C4' | C3' | N8 | 34.9° | 0.0° |
| C7 | C4' | C3' | C2' | 84.0° | 118.9° |
| C7 | C4' | C3' | H3' | 152.6° | 122.2° |
| C7 | C4' | C5' | H5'1 | 155.6° | 24.0° |
| C7 | C4' | C5' | H5'2 | 37.1° | 98.5° |
| C4' | C7 | H71 | H72 | 119.3° | 120.0° |
| N1 | C6 | C5 | H5 | 179.7° | 179.9° |
| N1 | C6 | C7 | H71 | 147.9° | 65.0° |
| N1 | C6 | C7 | H72 | 27.1° | 175.0° |
| C7 | C6 | C5 | H5 | 0.9° | 0.0° |
| C6 | C7 | C4' | H4' | 58.9° | 52.9° |
| C6 | C7 | H71 | H72 | 119.2° | 120.0° |
| N8 | C3' | C2' | H3' | 117.6° | 122.1° |
| N8 | C3' | C2' | N1' | 143.4° | 142.8° |
| C3' | N8 | C9 | HN8 | 120.0° | 124.0° |
| C3' | N8 | C9 | C10 | 163.0° | 180.0° |
| N8 | C3' | C2' | H2'1 | 23.4° | 98.5° |
| N8 | C3' | C2' | H2'2 | 95.3° | 23.9° |
| N8 | C3' | C4' | H4' | 83.1° | 122.1° |
| C3' | N8 | C9 | H91 | 77.0° | 60.0° |
| C3' | N8 | C9 | H92 | 43.9° | 60.0° |
| C3' | C2' | N1' | H2'1 | 120.0° | 118.7° |
| C3' | C2' | N1' | H2'2 | 121.2° | 118.9° |
| C2' | C3' | N8 | C9 | 78.7° | 86.5° |
| C3' | C2' | N1' | HN1' | 119.9° | 80.1° |
| C3' | C2' | H2'1 | H2'2 | 121.3° | 122.4° |
| C2' | C3' | C4' | H4' | 158.1° | 119.0° |
| C2' | C3' | N8 | HN8 | 41.3° | 37.5° |
| N1' | C2' | H2'1 | H2'2 | 121.3° | 122.4° |
| N1' | C2' | C3' | H3' | 99.0° | 95.1° |
| C2' | N1' | C5' | H5'1 | 97.5° | 79.3° |
| C2' | N1' | C5' | H5'2 | 144.0° | 158.3° |
| N8 | C9 | C10 | H91 | 120.0° | 120.0° |
| N8 | C9 | C10 | H92 | 119.1° | 120.0° |
| N8 | C9 | C10 | C11 | 161.6° | 180.0° |
| C9 | N8 | C3' | H3' | 44.9° | 35.7° |
| N8 | C9 | H91 | H92 | 119.1° | 120.0° |
| N8 | C9 | C10 | H101 | 41.6° | 60.0° |
| N8 | C9 | C10 | H102 | 78.6° | 60.0° |
| C9 | C10 | C11 | O12 | 63.0° | 180.0° |
| C9 | C10 | C11 | H101 | 120.0° | 120.0° |
| C9 | C10 | C11 | H102 | 119.8° | 120.0° |
| C10 | C9 | N8 | HN8 | 42.9° | 56.0° |
| C10 | C9 | H91 | H92 | 119.1° | 120.0° |
| C9 | C10 | H101 | H102 | 119.8° | 120.0° |
| C9 | C10 | C11 | H111 | 177.0° | 60.0° |
| C9 | C10 | C11 | H112 | 57.5° | 60.0° |
| O12 | C11 | C10 | H111 | 120.0° | 120.0° |
| O12 | C11 | C10 | H112 | 120.6° | 120.0° |
| O12 | C11 | C10 | H101 | 177.0° | 60.0° |
| O12 | C11 | C10 | H102 | 56.7° | 60.0° |
| O12 | C11 | H111 | H112 | 120.6° | 120.0° |
| C11 | C10 | C9 | H91 | 78.4° | 60.0° |
| C11 | C10 | C9 | H92 | 42.5° | 60.0° |
| C11 | C10 | H101 | H102 | 119.8° | 120.0° |
| C10 | C11 | H111 | H112 | 120.6° | 120.0° |
| C10 | C11 | O12 | HO12 | 170.1° | 180.0° |
| H3 | C3 | C4 | H4 | 0.4° | 0.1° |
| H4 | C4 | C5 | H5 | 0.0° | 0.2° |
| HN1' | N1' | C2' | H2'1 | 120.0° | 38.7° |
| HN1' | N1' | C2' | H2'2 | 1.3° | 161.0° |
| HN1' | N1' | C5' | H5'1 | 22.5° | 161.1° |
| HN1' | N1' | C5' | H5'2 | 96.0° | 38.7° |
| H2'1 | C2' | C3' | H3' | 141.0° | 23.7° |
| H2'2 | C2' | C3' | H3' | 22.2° | 146.0° |
| H3' | C3' | C4' | H4' | 34.6° | 0.1° |
| H3' | C3' | N8 | HN8 | 164.9° | 159.7° |
| H4' | C4' | C5' | H5'1 | 37.8° | 146.1° |
| H4' | C4' | C5' | H5'2 | 80.7° | 23.7° |
| H4' | C4' | C7 | H71 | 61.1° | 172.8° |
| H4' | C4' | C7 | H72 | 178.2° | 67.1° |
| HN8 | N8 | C9 | H91 | 162.9° | 176.1° |
| HN8 | N8 | C9 | H92 | 76.1° | 64.0° |
| H91 | C9 | C10 | H101 | 161.6° | 180.0° |
| H91 | C9 | C10 | H102 | 41.4° | 60.0° |
| H92 | C9 | C10 | H101 | 77.5° | 60.0° |
| H92 | C9 | C10 | H102 | 162.3° | 180.0° |
| H101 | C10 | C11 | H111 | 57.0° | 179.9° |
| H101 | C10 | C11 | H112 | 62.5° | 60.0° |
| H102 | C10 | C11 | H111 | 63.3° | 60.0° |
| H102 | C10 | C11 | H112 | 177.3° | 180.0° |
| H111 | C11 | O12 | HO12 | 50.1° | 60.0° |
| H112 | C11 | O12 | HO12 | 69.4° | 60.0° |
