ISH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
| C2 | C1 | doub | 1.37Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.40Å | Aromatic |
| C3 | C4 | doub | 1.41Å | 1.38Å | Aromatic |
| C4 | N9 | sing | 1.39Å | 1.35Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | C10 | sing | 1.52Å | 1.51Å | |
| C6 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | O12 | sing | 1.36Å | 1.36Å | |
| N7 | C3 | sing | 1.36Å | 1.33Å | Aromatic |
| N7 | C8 | doub | 1.31Å | 1.34Å | Aromatic |
| C8 | N9 | sing | 1.37Å | 1.39Å | Aromatic |
| N9 | CA1 | sing | 1.46Å | 1.47Å | |
| C10 | C11 | sing | 1.55Å | 1.56Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C11 | CA2 | sing | 1.53Å | 1.54Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| O12 | C11 | sing | 1.44Å | 1.45Å | |
| CA1 | HA1 | sing | 1.09Å | 1.10Å | |
| CA1 | HA1A | sing | 1.09Å | 1.10Å | |
| CA2 | NP3 | sing | 1.47Å | 1.53Å | |
| CA2 | HA2 | sing | 1.09Å | 1.10Å | |
| CA2 | HA2A | sing | 1.09Å | 1.10Å | |
| CB1 | CA1 | sing | 1.53Å | 1.55Å | |
| CB1 | CG1 | sing | 1.53Å | 1.55Å | |
| CB1 | HB1A | sing | 1.09Å | 1.10Å | |
| CD1 | HD1A | sing | 1.09Å | 1.10Å | |
| CD1 | HD1B | sing | 1.09Å | 1.10Å | |
| CE1 | NP2 | sing | 1.47Å | 1.51Å | |
| CE1 | HE1A | sing | 1.09Å | 1.10Å | |
| CE1 | HE1B | sing | 1.09Å | 1.10Å | |
| CG1 | HG1 | sing | 1.09Å | 1.10Å | |
| CG1 | HG1A | sing | 1.09Å | 1.10Å | |
| CG2 | NP3 | sing | 1.47Å | 1.50Å | |
| CG2 | HG2A | sing | 1.09Å | 1.10Å | |
| CG2 | HG2B | sing | 1.09Å | 1.10Å | |
| CG3 | HG3 | sing | 1.09Å | 1.10Å | |
| CG3 | HG3A | sing | 1.09Å | 1.10Å | |
| CG3 | HG3B | sing | 1.09Å | 1.10Å | |
| NP1 | C8 | sing | 1.38Å | 1.45Å | |
| NP1 | HNPA | sing | 0.97Å | 1.00Å | |
| NP2 | CD1 | sing | 1.47Å | 1.51Å | |
| NP2 | CG1 | sing | 1.47Å | 1.52Å | |
| NP3 | CG3 | sing | 1.47Å | 1.51Å | |
| H1 | C1 | sing | 1.08Å | 1.08Å | |
| H2 | C2 | sing | 1.08Å | 1.08Å | |
| H10 | C10 | sing | 1.09Å | 1.10Å | |
| HB1 | CB1 | sing | 1.09Å | 1.10Å | |
| HD1 | CD1 | sing | 1.09Å | 1.10Å | |
| HE1 | CE1 | sing | 1.09Å | 1.10Å | |
| HG2 | CG2 | sing | 1.09Å | 1.10Å | |
| HNP1 | NP1 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C1 | C2 | 118.5° | 120.8° |
| C1 | C6 | C5 | 122.8° | 119.3° |
| C1 | C6 | O12 | 124.6° | 129.5° |
| C6 | C1 | H1 | 120.8° | 119.6° |
| C1 | C2 | C3 | 118.8° | 120.1° |
| C2 | C1 | H1 | 120.7° | 119.6° |
| C1 | C2 | H2 | 120.6° | 119.9° |
| C2 | C3 | C4 | 122.1° | 119.3° |
| C2 | C3 | N7 | 126.2° | 133.6° |
| C3 | C2 | H2 | 120.6° | 119.9° |
| C3 | C4 | N9 | 108.2° | 106.1° |
| C3 | C4 | C5 | 119.5° | 119.9° |
| C4 | C3 | N7 | 111.6° | 107.1° |
| N9 | C4 | C5 | 132.2° | 134.0° |
| C4 | N9 | C8 | 103.3° | 107.3° |
| C4 | N9 | CA1 | 129.8° | 126.4° |
| C4 | C5 | C10 | 132.5° | 132.2° |
| C4 | C5 | C6 | 118.3° | 120.7° |
| C10 | C5 | C6 | 108.8° | 107.1° |
| C5 | C10 | C11 | 102.2° | 101.9° |
| C5 | C10 | H10A | 112.0° | 110.9° |
| C5 | C10 | H10 | 112.0° | 110.9° |
| C5 | C6 | O12 | 112.4° | 111.2° |
| C6 | O12 | C11 | 109.4° | 109.2° |
| C3 | N7 | C8 | 103.4° | 109.6° |
| N7 | C8 | N9 | 113.5° | 109.9° |
| N7 | C8 | NP1 | 116.6° | 125.0° |
| C8 | N9 | CA1 | 126.9° | 126.3° |
| N9 | C8 | NP1 | 130.0° | 125.1° |
| N9 | CA1 | HA1 | 108.0° | 109.5° |
| N9 | CA1 | HA1A | 108.0° | 109.5° |
| N9 | CA1 | CB1 | 114.0° | 109.5° |
| C11 | C10 | H10A | 112.0° | 111.0° |
| C10 | C11 | CA2 | 119.1° | 110.8° |
| C10 | C11 | H11 | 105.4° | 110.7° |
| C10 | C11 | O12 | 105.6° | 102.7° |
| C11 | C10 | H10 | 112.0° | 111.0° |
| H10A | C10 | H10 | 106.8° | 110.9° |
| CA2 | C11 | H11 | 102.1° | 110.7° |
| CA2 | C11 | O12 | 108.7° | 110.7° |
| C11 | CA2 | NP3 | 109.2° | 109.5° |
| C11 | CA2 | HA2 | 109.6° | 109.5° |
| C11 | CA2 | HA2A | 109.6° | 109.5° |
| H11 | C11 | O12 | 116.5° | 111.0° |
| HA1 | CA1 | HA1A | 110.9° | 109.5° |
| HA1 | CA1 | CB1 | 108.0° | 109.4° |
| HA1A | CA1 | CB1 | 108.0° | 109.5° |
| NP3 | CA2 | HA2 | 109.6° | 109.5° |
| NP3 | CA2 | HA2A | 109.6° | 109.4° |
| CA2 | NP3 | CG2 | 110.6° | 111.1° |
| CA2 | NP3 | CG3 | 106.8° | 111.0° |
| HA2 | CA2 | HA2A | 109.3° | 109.5° |
| CA1 | CB1 | CG1 | 110.0° | 109.5° |
| CA1 | CB1 | HB1A | 109.3° | 109.5° |
| CA1 | CB1 | HB1 | 109.3° | 109.4° |
| CG1 | CB1 | HB1A | 109.3° | 109.5° |
| CB1 | CG1 | HG1 | 108.7° | 109.5° |
| CB1 | CG1 | HG1A | 108.6° | 109.5° |
| CB1 | CG1 | NP2 | 111.9° | 109.4° |
| CG1 | CB1 | HB1 | 109.3° | 109.5° |
| HB1A | CB1 | HB1 | 109.6° | 109.5° |
| HD1A | CD1 | HD1B | 109.4° | 109.5° |
| HD1A | CD1 | NP2 | 109.5° | 109.4° |
| HD1A | CD1 | HD1 | 109.4° | 109.4° |
| HD1B | CD1 | NP2 | 109.5° | 109.5° |
| HD1B | CD1 | HD1 | 109.5° | 109.5° |
| NP2 | CE1 | HE1A | 109.5° | 109.4° |
| NP2 | CE1 | HE1B | 109.5° | 109.4° |
| CE1 | NP2 | CD1 | 108.6° | 111.0° |
| CE1 | NP2 | CG1 | 110.9° | 111.0° |
| NP2 | CE1 | HE1 | 109.5° | 109.4° |
| HE1A | CE1 | HE1B | 109.5° | 109.5° |
| HE1A | CE1 | HE1 | 109.5° | 109.5° |
| HE1B | CE1 | HE1 | 109.5° | 109.5° |
| HG1 | CG1 | HG1A | 110.3° | 109.5° |
| HG1 | CG1 | NP2 | 108.7° | 109.5° |
| HG1A | CG1 | NP2 | 108.7° | 109.4° |
| NP3 | CG2 | HG2A | 109.5° | 109.5° |
| NP3 | CG2 | HG2B | 109.5° | 109.5° |
| CG2 | NP3 | CG3 | 108.3° | 111.0° |
| NP3 | CG2 | HG2 | 109.5° | 109.4° |
| HG2A | CG2 | HG2B | 109.5° | 109.5° |
| HG2A | CG2 | HG2 | 109.5° | 109.4° |
| HG2B | CG2 | HG2 | 109.4° | 109.5° |
| HG3 | CG3 | HG3A | 109.4° | 109.5° |
| HG3 | CG3 | HG3B | 109.5° | 109.5° |
| HG3 | CG3 | NP3 | 109.5° | 109.4° |
| HG3A | CG3 | HG3B | 109.5° | 109.5° |
| HG3A | CG3 | NP3 | 109.5° | 109.4° |
| HG3B | CG3 | NP3 | 109.5° | 109.4° |
| C8 | NP1 | HNPA | 109.5° | 120.1° |
| C8 | NP1 | HNP1 | 109.5° | 120.0° |
| HNPA | NP1 | HNP1 | 109.5° | 120.0° |
| CD1 | NP2 | CG1 | 108.7° | 111.0° |
| NP2 | CD1 | HD1 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C1 | C2 | H1 | 180.0° | 179.8° |
| C6 | C1 | C2 | C3 | 0.8° | 0.1° |
| C1 | C6 | C5 | C4 | 2.3° | 0.6° |
| C1 | C6 | C5 | C10 | 171.5° | 179.2° |
| C1 | C6 | C5 | O12 | 175.7° | 179.6° |
| C1 | C6 | O12 | C11 | 164.4° | 161.3° |
| C6 | C1 | C2 | H2 | 179.2° | 179.9° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.4° | 0.2° |
| C2 | C1 | C6 | C5 | 0.6° | 0.5° |
| C2 | C1 | C6 | O12 | 175.7° | 179.0° |
| C1 | C2 | C3 | N7 | 177.4° | 179.9° |
| C2 | C3 | C4 | N7 | 177.4° | 180.0° |
| C2 | C3 | C4 | N9 | 178.2° | 180.0° |
| C2 | C3 | C4 | C5 | 1.3° | 0.1° |
| C2 | C3 | N7 | C8 | 177.2° | 180.0° |
| C3 | C2 | C1 | H1 | 179.2° | 179.7° |
| C3 | C4 | N9 | C5 | 176.3° | 179.9° |
| C3 | C4 | C5 | C10 | 169.4° | 179.4° |
| C3 | C4 | C5 | C6 | 2.6° | 0.3° |
| C4 | C3 | N7 | C8 | 0.0° | 0.0° |
| C3 | C4 | N9 | C8 | 1.2° | 0.0° |
| C3 | C4 | N9 | CA1 | 177.6° | 180.0° |
| C4 | C3 | C2 | H2 | 179.6° | 179.8° |
| N9 | C4 | C5 | C10 | 6.6° | 0.6° |
| N9 | C4 | C5 | C6 | 178.6° | 179.6° |
| N9 | C4 | C3 | N7 | 0.8° | 0.0° |
| C4 | N9 | C8 | N7 | 1.3° | 0.0° |
| C4 | N9 | C8 | CA1 | 178.9° | 179.9° |
| C4 | N9 | CA1 | HA1 | 139.1° | 150.0° |
| C4 | N9 | CA1 | HA1A | 19.1° | 30.0° |
| C4 | N9 | CA1 | CB1 | 100.9° | 90.0° |
| C4 | N9 | C8 | NP1 | 179.1° | 179.9° |
| C4 | C5 | C10 | C6 | 172.6° | 179.8° |
| C4 | C5 | C6 | O12 | 178.0° | 179.0° |
| C5 | C4 | C3 | N7 | 176.0° | 180.0° |
| C5 | C4 | N9 | C8 | 175.1° | 180.0° |
| C5 | C4 | N9 | CA1 | 6.1° | 0.1° |
| C4 | C5 | C10 | C11 | 168.7° | 164.5° |
| C4 | C5 | C10 | H10A | 71.2° | 46.3° |
| C4 | C5 | C10 | H10 | 48.7° | 77.4° |
| C10 | C5 | C6 | O12 | 4.2° | 1.2° |
| C5 | C10 | C11 | H10A | 120.0° | 118.1° |
| C5 | C10 | C11 | H10 | 120.0° | 118.1° |
| C5 | C10 | H10A | H10 | 122.9° | 123.7° |
| C5 | C10 | C11 | CA2 | 132.3° | 143.6° |
| C5 | C10 | C11 | H11 | 114.0° | 93.2° |
| C5 | C10 | C11 | O12 | 9.9° | 25.3° |
| C6 | C5 | C10 | C11 | 3.8° | 15.3° |
| C6 | C5 | C10 | H10A | 116.2° | 133.5° |
| C5 | C6 | O12 | C11 | 11.2° | 19.2° |
| C5 | C6 | C1 | H1 | 179.4° | 179.3° |
| C6 | C5 | C10 | H10 | 123.8° | 102.8° |
| C6 | O12 | C11 | C10 | 13.0° | 27.9° |
| C6 | O12 | C11 | CA2 | 141.9° | 146.2° |
| C6 | O12 | C11 | H11 | 103.6° | 90.5° |
| O12 | C6 | C1 | H1 | 4.3° | 1.2° |
| C3 | N7 | C8 | N9 | 0.8° | 0.0° |
| C3 | N7 | C8 | NP1 | 179.5° | 179.9° |
| N7 | C3 | C2 | H2 | 2.6° | 0.1° |
| N7 | C8 | N9 | NP1 | 179.7° | 179.9° |
| N7 | C8 | N9 | CA1 | 177.6° | 179.9° |
| N7 | C8 | NP1 | HNPA | 0.0° | 0.1° |
| N7 | C8 | NP1 | HNP1 | 120.0° | 180.0° |
| C8 | N9 | CA1 | HA1 | 42.3° | 29.9° |
| C8 | N9 | CA1 | HA1A | 162.3° | 150.0° |
| C8 | N9 | CA1 | CB1 | 77.7° | 90.0° |
| N9 | C8 | NP1 | HNPA | 179.6° | 180.0° |
| N9 | C8 | NP1 | HNP1 | 60.4° | 0.0° |
| N9 | CA1 | HA1 | HA1A | 118.1° | 120.0° |
| N9 | CA1 | HA1 | CB1 | 123.7° | 120.0° |
| N9 | CA1 | HA1A | CB1 | 123.7° | 120.0° |
| N9 | CA1 | CB1 | CG1 | 165.6° | 180.0° |
| N9 | CA1 | CB1 | HB1A | 74.4° | 60.0° |
| CA1 | N9 | C8 | NP1 | 2.1° | 0.1° |
| N9 | CA1 | CB1 | HB1 | 45.6° | 60.0° |
| C11 | C10 | H10A | H10 | 123.0° | 123.8° |
| C10 | C11 | CA2 | H11 | 115.5° | 123.2° |
| C10 | C11 | CA2 | O12 | 120.9° | 113.3° |
| C10 | C11 | H11 | O12 | 116.7° | 113.4° |
| C10 | C11 | CA2 | NP3 | 169.9° | 180.0° |
| C10 | C11 | CA2 | HA2 | 70.1° | 60.0° |
| C10 | C11 | CA2 | HA2A | 49.8° | 60.0° |
| H10A | C10 | C11 | CA2 | 12.3° | 98.3° |
| H10A | C10 | C11 | H11 | 126.0° | 24.9° |
| H10A | C10 | C11 | O12 | 110.1° | 143.4° |
| CA2 | C11 | H11 | O12 | 118.2° | 123.4° |
| C11 | CA2 | NP3 | HA2 | 120.0° | 120.0° |
| C11 | CA2 | NP3 | HA2A | 120.0° | 120.0° |
| C11 | CA2 | HA2 | HA2A | 120.1° | 120.0° |
| C11 | CA2 | NP3 | CG2 | 87.9° | 170.0° |
| C11 | CA2 | NP3 | CG3 | 154.4° | 66.0° |
| CA2 | C11 | C10 | H10 | 107.7° | 25.5° |
| H11 | C11 | CA2 | NP3 | 54.4° | 56.8° |
| H11 | C11 | CA2 | HA2 | 174.4° | 176.8° |
| H11 | C11 | CA2 | HA2A | 65.6° | 63.2° |
| H11 | C11 | C10 | H10 | 6.0° | 148.7° |
| O12 | C11 | CA2 | NP3 | 69.2° | 66.7° |
| O12 | C11 | CA2 | HA2 | 50.8° | 53.3° |
| O12 | C11 | CA2 | HA2A | 170.8° | 173.3° |
| O12 | C11 | C10 | H10 | 129.9° | 92.8° |
| HA1 | CA1 | HA1A | CB1 | 118.1° | 120.0° |
| HA1 | CA1 | CB1 | CG1 | 45.5° | 60.0° |
| HA1 | CA1 | CB1 | HB1A | 165.6° | 60.0° |
| HA1 | CA1 | CB1 | HB1 | 74.4° | NaN° |
| HA1A | CA1 | CB1 | CG1 | 74.5° | 60.0° |
| HA1A | CA1 | CB1 | HB1A | 45.6° | 180.0° |
| HA1A | CA1 | CB1 | HB1 | 165.5° | 60.0° |
| NP3 | CA2 | HA2 | HA2A | 120.1° | 119.9° |
| CA2 | NP3 | CG2 | CG3 | 116.8° | 124.0° |
| CA2 | NP3 | CG2 | HG2A | 180.0° | 59.9° |
| CA2 | NP3 | CG2 | HG2B | 60.0° | 180.0° |
| CA2 | NP3 | CG3 | HG3 | 180.0° | 60.0° |
| CA2 | NP3 | CG3 | HG3A | 60.0° | 180.0° |
| CA2 | NP3 | CG3 | HG3B | 60.0° | 60.0° |
| CA2 | NP3 | CG2 | HG2 | 60.0° | 60.0° |
| HA2 | CA2 | NP3 | CG2 | 32.1° | 50.0° |
| HA2 | CA2 | NP3 | CG3 | 85.6° | 173.9° |
| HA2A | CA2 | NP3 | CG2 | 152.1° | 70.0° |
| HA2A | CA2 | NP3 | CG3 | 34.4° | 54.0° |
| CA1 | CB1 | CG1 | HB1A | 120.0° | 120.0° |
| CA1 | CB1 | CG1 | HB1 | 120.0° | 119.9° |
| CA1 | CB1 | HB1A | HB1 | 119.8° | 120.0° |
| CA1 | CB1 | CG1 | HG1 | 50.4° | 60.1° |
| CA1 | CB1 | CG1 | HG1A | 69.7° | 60.0° |
| CA1 | CB1 | CG1 | NP2 | 170.3° | 180.0° |
| CG1 | CB1 | HB1A | HB1 | 119.7° | 120.0° |
| CB1 | CG1 | NP2 | CE1 | 71.7° | 66.1° |
| CB1 | CG1 | HG1 | HG1A | 119.0° | 120.0° |
| CB1 | CG1 | HG1 | NP2 | 122.0° | 120.0° |
| CB1 | CG1 | HG1A | NP2 | 122.0° | 120.0° |
| CB1 | CG1 | NP2 | CD1 | 169.0° | 170.0° |
| HB1A | CB1 | CG1 | HG1 | 170.4° | 60.0° |
| HB1A | CB1 | CG1 | HG1A | 50.4° | 180.0° |
| HB1A | CB1 | CG1 | NP2 | 69.6° | 60.0° |
| HD1A | CD1 | HD1B | NP2 | 120.0° | 120.0° |
| HD1A | CD1 | HD1B | HD1 | 119.9° | 120.0° |
| HD1A | CD1 | NP2 | CE1 | 180.0° | 56.0° |
| HD1A | CD1 | NP2 | HD1 | 120.0° | 119.9° |
| HD1A | CD1 | NP2 | CG1 | 59.3° | 180.0° |
| HD1B | CD1 | NP2 | CE1 | 60.0° | 176.0° |
| HD1B | CD1 | NP2 | HD1 | 120.1° | 120.1° |
| HD1B | CD1 | NP2 | CG1 | 60.7° | 60.0° |
| NP2 | CE1 | HE1A | HE1B | 120.0° | 120.0° |
| NP2 | CE1 | HE1A | HE1 | 120.0° | 120.0° |
| NP2 | CE1 | HE1B | HE1 | 120.0° | 119.9° |
| CE1 | NP2 | CG1 | HG1 | 168.3° | 174.0° |
| CE1 | NP2 | CG1 | HG1A | 48.3° | 53.9° |
| CE1 | NP2 | CD1 | CG1 | 120.7° | 124.0° |
| CE1 | NP2 | CD1 | HD1 | 60.0° | 63.9° |
| HE1A | CE1 | HE1B | HE1 | 120.0° | 120.1° |
| HE1A | CE1 | NP2 | CD1 | 180.0° | 60.0° |
| HE1A | CE1 | NP2 | CG1 | 60.6° | 63.9° |
| HE1B | CE1 | NP2 | CD1 | 60.0° | 180.0° |
| HE1B | CE1 | NP2 | CG1 | 179.4° | 56.1° |
| HG1 | CG1 | HG1A | NP2 | 119.0° | 120.0° |
| HG1 | CG1 | NP2 | CD1 | 49.0° | 50.0° |
| HG1 | CG1 | CB1 | HB1 | 69.7° | 180.0° |
| HG1A | CG1 | NP2 | CD1 | 71.0° | 70.1° |
| HG1A | CG1 | CB1 | HB1 | 170.3° | 59.9° |
| NP3 | CG2 | HG2A | HG2B | 120.0° | 120.1° |
| NP3 | CG2 | HG2A | HG2 | 120.0° | 119.9° |
| NP3 | CG2 | HG2B | HG2 | 120.0° | 120.0° |
| CG2 | NP3 | CG3 | HG3 | 60.8° | 176.0° |
| CG2 | NP3 | CG3 | HG3A | 59.2° | 56.0° |
| CG2 | NP3 | CG3 | HG3B | 179.2° | 64.0° |
| HG2A | CG2 | HG2B | HG2 | 120.0° | 120.0° |
| HG2A | CG2 | NP3 | CG3 | 63.2° | 64.0° |
| HG2B | CG2 | NP3 | CG3 | 176.8° | 56.0° |
| HG3 | CG3 | HG3A | HG3B | 120.0° | 120.1° |
| HG3 | CG3 | HG3A | NP3 | 120.0° | 120.0° |
| HG3 | CG3 | HG3B | NP3 | 120.0° | 119.9° |
| HG3A | CG3 | HG3B | NP3 | 120.0° | 120.0° |
| C8 | NP1 | HNPA | HNP1 | 120.0° | 180.0° |
| CD1 | NP2 | CE1 | HE1 | 60.0° | 60.0° |
| NP2 | CG1 | CB1 | HB1 | 50.3° | 60.0° |
| CG1 | NP2 | CD1 | HD1 | 179.3° | 60.1° |
| CG1 | NP2 | CE1 | HE1 | 59.4° | 176.0° |
| CG3 | NP3 | CG2 | HG2 | 56.8° | 176.0° |
| H1 | C1 | C2 | H2 | 0.8° | 0.3° |
