ISI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.37Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.39Å | Aromatic |
| NP2 | CD1 | sing | 1.47Å | 1.51Å | |
| NP2 | CG1 | sing | 1.47Å | 1.52Å | |
| C3 | N7 | sing | 1.36Å | 1.33Å | Aromatic |
| C3 | C4 | doub | 1.41Å | 1.37Å | Aromatic |
| NP3 | CA2 | sing | 1.47Å | 1.52Å | |
| NP3 | CG3 | sing | 1.47Å | 1.49Å | |
| C4 | N9 | sing | 1.39Å | 1.35Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | C10 | sing | 1.52Å | 1.50Å | |
| C6 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| N7 | C8 | doub | 1.31Å | 1.34Å | Aromatic |
| C8 | NP1 | sing | 1.38Å | 1.45Å | |
| C8 | N9 | sing | 1.37Å | 1.39Å | Aromatic |
| N9 | CA1 | sing | 1.46Å | 1.47Å | |
| C11 | C10 | sing | 1.55Å | 1.56Å | |
| C11 | CA2 | sing | 1.53Å | 1.54Å | |
| O12 | C6 | sing | 1.36Å | 1.37Å | |
| O12 | C11 | sing | 1.44Å | 1.46Å | |
| CB1 | CA1 | sing | 1.53Å | 1.55Å | |
| CB1 | CG1 | sing | 1.53Å | 1.55Å | |
| CE1 | NP2 | sing | 1.47Å | 1.51Å | |
| CG2 | NP3 | sing | 1.47Å | 1.51Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| NP1 | HNP1 | sing | 0.97Å | 1.00Å | |
| NP1 | HNPA | sing | 0.97Å | 1.00Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| CA1 | HA1 | sing | 1.09Å | 1.10Å | |
| CA1 | HA1A | sing | 1.09Å | 1.10Å | |
| CA2 | HA2 | sing | 1.09Å | 1.10Å | |
| CA2 | HA2A | sing | 1.09Å | 1.10Å | |
| CB1 | HB1 | sing | 1.09Å | 1.10Å | |
| CB1 | HB1A | sing | 1.09Å | 1.10Å | |
| CD1 | HD1 | sing | 1.09Å | 1.10Å | |
| CD1 | HD1A | sing | 1.09Å | 1.10Å | |
| CD1 | HD1B | sing | 1.09Å | 1.10Å | |
| CE1 | HE1 | sing | 1.09Å | 1.10Å | |
| 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 | HG2 | sing | 1.09Å | 1.10Å | |
| 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 |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 118.7° | 120.8° |
| C1 | C2 | C3 | 118.8° | 120.1° |
| C2 | C1 | H1 | 120.7° | 119.6° |
| C1 | C2 | H2 | 120.6° | 120.0° |
| C1 | C6 | C5 | 122.1° | 119.2° |
| C1 | C6 | O12 | 125.5° | 129.5° |
| C6 | C1 | H1 | 120.6° | 119.6° |
| C2 | C3 | N7 | 126.0° | 133.6° |
| C2 | C3 | C4 | 122.2° | 119.3° |
| C3 | C2 | H2 | 120.6° | 119.9° |
| CD1 | NP2 | CG1 | 108.7° | 111.0° |
| CD1 | NP2 | CE1 | 108.5° | 111.0° |
| NP2 | CD1 | HD1 | 109.5° | 109.5° |
| NP2 | CD1 | HD1A | 109.5° | 109.5° |
| NP2 | CD1 | HD1B | 109.5° | 109.4° |
| NP2 | CG1 | CB1 | 111.7° | 109.5° |
| CG1 | NP2 | CE1 | 110.7° | 111.0° |
| NP2 | CG1 | HG1 | 108.8° | 109.5° |
| NP2 | CG1 | HG1A | 108.8° | 109.5° |
| N7 | C3 | C4 | 111.9° | 107.1° |
| C3 | N7 | C8 | 103.4° | 109.6° |
| C3 | C4 | N9 | 108.0° | 106.1° |
| C3 | C4 | C5 | 119.3° | 119.9° |
| CA2 | NP3 | CG3 | 111.1° | 111.0° |
| NP3 | CA2 | C11 | 112.6° | 109.5° |
| CA2 | NP3 | CG2 | 106.3° | 111.0° |
| NP3 | CA2 | HA2 | 108.4° | 109.4° |
| NP3 | CA2 | HA2A | 108.5° | 109.5° |
| CG3 | NP3 | CG2 | 106.0° | 111.0° |
| NP3 | CG3 | HG3 | 109.5° | 109.5° |
| NP3 | CG3 | HG3A | 109.5° | 109.5° |
| NP3 | CG3 | HG3B | 109.4° | 109.4° |
| N9 | C4 | C5 | 132.7° | 134.0° |
| C4 | N9 | C8 | 103.4° | 107.3° |
| C4 | N9 | CA1 | 130.0° | 126.4° |
| C4 | C5 | C10 | 132.7° | 132.2° |
| C4 | C5 | C6 | 118.9° | 120.7° |
| C10 | C5 | C6 | 108.3° | 107.1° |
| C5 | C10 | C11 | 102.7° | 101.9° |
| C5 | C10 | H10 | 111.8° | 111.0° |
| C5 | C10 | H10A | 111.8° | 110.9° |
| C5 | C6 | O12 | 112.4° | 111.2° |
| N7 | C8 | NP1 | 116.5° | 125.1° |
| N7 | C8 | N9 | 113.3° | 109.9° |
| NP1 | C8 | N9 | 130.0° | 125.1° |
| C8 | NP1 | HNP1 | 109.5° | 120.0° |
| C8 | NP1 | HNPA | 109.5° | 120.0° |
| C8 | N9 | CA1 | 126.3° | 126.3° |
| N9 | CA1 | CB1 | 113.7° | 109.5° |
| N9 | CA1 | HA1 | 108.1° | 109.5° |
| N9 | CA1 | HA1A | 108.1° | 109.5° |
| C10 | C11 | CA2 | 112.9° | 110.8° |
| C10 | C11 | O12 | 104.5° | 102.7° |
| C11 | C10 | H10 | 111.8° | 110.9° |
| C11 | C10 | H10A | 111.8° | 110.9° |
| C10 | C11 | H11 | 110.2° | 110.8° |
| CA2 | C11 | O12 | 108.4° | 110.8° |
| CA2 | C11 | H11 | 106.4° | 110.7° |
| C11 | CA2 | HA2 | 108.4° | 109.5° |
| C11 | CA2 | HA2A | 108.4° | 109.5° |
| C6 | O12 | C11 | 109.6° | 109.2° |
| O12 | C11 | H11 | 114.6° | 110.9° |
| CA1 | CB1 | CG1 | 110.2° | 109.5° |
| CB1 | CA1 | HA1 | 108.1° | 109.4° |
| CB1 | CA1 | HA1A | 108.1° | 109.5° |
| CA1 | CB1 | HB1 | 109.2° | 109.5° |
| CA1 | CB1 | HB1A | 109.2° | 109.5° |
| CG1 | CB1 | HB1 | 109.2° | 109.4° |
| CG1 | CB1 | HB1A | 109.3° | 109.5° |
| CB1 | CG1 | HG1 | 108.7° | 109.5° |
| CB1 | CG1 | HG1A | 108.7° | 109.5° |
| NP2 | CE1 | HE1 | 109.5° | 109.5° |
| NP2 | CE1 | HE1A | 109.5° | 109.5° |
| NP2 | CE1 | HE1B | 109.5° | 109.5° |
| NP3 | CG2 | HG2 | 109.5° | 109.5° |
| NP3 | CG2 | HG2A | 109.4° | 109.5° |
| NP3 | CG2 | HG2B | 109.5° | 109.5° |
| HNP1 | NP1 | HNPA | 109.5° | 119.9° |
| H10 | C10 | H10A | 107.1° | 110.9° |
| HA1 | CA1 | HA1A | 110.8° | 109.5° |
| HA2 | CA2 | HA2A | 110.5° | 109.4° |
| HB1 | CB1 | HB1A | 109.7° | 109.5° |
| HD1 | CD1 | HD1A | 109.5° | 109.5° |
| HD1 | CD1 | HD1B | 109.5° | 109.5° |
| HD1A | CD1 | HD1B | 109.5° | 109.5° |
| HE1 | CE1 | HE1A | 109.5° | 109.5° |
| HE1 | CE1 | HE1B | 109.5° | 109.5° |
| HE1A | CE1 | HE1B | 109.5° | 109.4° |
| HG1 | CG1 | HG1A | 110.2° | 109.4° |
| HG2 | CG2 | HG2A | 109.5° | 109.4° |
| HG2 | CG2 | HG2B | 109.5° | 109.5° |
| HG2A | CG2 | HG2B | 109.5° | 109.5° |
| HG3 | CG3 | HG3A | 109.5° | 109.5° |
| HG3 | CG3 | HG3B | 109.4° | 109.5° |
| HG3A | CG3 | HG3B | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | N7 | 179.5° | 179.8° |
| C1 | C2 | C3 | C4 | 0.5° | 0.3° |
| C2 | C1 | C6 | C5 | 1.7° | 0.3° |
| C2 | C1 | C6 | O12 | 178.5° | 179.0° |
| C6 | C1 | C2 | C3 | 0.3° | 0.1° |
| C1 | C6 | C5 | C4 | 3.4° | 0.5° |
| C1 | C6 | C5 | C10 | 174.3° | 179.2° |
| C1 | C6 | C5 | O12 | 179.8° | 179.5° |
| C1 | C6 | O12 | C11 | 174.9° | 161.4° |
| C6 | C1 | C2 | H2 | 179.7° | 180.0° |
| C2 | C3 | N7 | C4 | 179.1° | 179.9° |
| C2 | C3 | C4 | N9 | 179.8° | 179.9° |
| C2 | C3 | C4 | C5 | 1.2° | 0.1° |
| C2 | C3 | N7 | C8 | 179.0° | 179.9° |
| C3 | C2 | C1 | H1 | 179.7° | 179.7° |
| CD1 | NP2 | CG1 | CE1 | 119.1° | 124.0° |
| CD1 | NP2 | CG1 | CB1 | 169.7° | 66.0° |
| NP2 | CD1 | HD1 | HD1A | 120.0° | 120.1° |
| NP2 | CD1 | HD1 | HD1B | 120.0° | 119.9° |
| NP2 | CD1 | HD1A | HD1B | 120.0° | 120.0° |
| CD1 | NP2 | CE1 | HE1 | 180.0° | 64.0° |
| CD1 | NP2 | CE1 | HE1A | 60.0° | 176.0° |
| CD1 | NP2 | CE1 | HE1B | 60.0° | 56.0° |
| CD1 | NP2 | CG1 | HG1 | 70.3° | 173.9° |
| CD1 | NP2 | CG1 | HG1A | 49.7° | 54.0° |
| NP2 | CG1 | CB1 | CA1 | 169.1° | 180.0° |
| NP2 | CG1 | CB1 | HG1 | 120.0° | 120.0° |
| NP2 | CG1 | CB1 | HG1A | 120.0° | 120.0° |
| NP2 | CG1 | CB1 | HB1 | 70.9° | 60.0° |
| NP2 | CG1 | CB1 | HB1A | 49.1° | 60.0° |
| CG1 | NP2 | CD1 | HD1 | 180.0° | 60.0° |
| CG1 | NP2 | CD1 | HD1A | 60.0° | 180.0° |
| CG1 | NP2 | CD1 | HD1B | 60.0° | 60.0° |
| CG1 | NP2 | CE1 | HE1 | 60.8° | 60.0° |
| CG1 | NP2 | CE1 | HE1A | 179.2° | 60.0° |
| CG1 | NP2 | CE1 | HE1B | 59.2° | 180.0° |
| NP2 | CG1 | HG1 | HG1A | 119.1° | 120.0° |
| N7 | C3 | C4 | N9 | 1.1° | 0.0° |
| N7 | C3 | C4 | C5 | 178.0° | 180.0° |
| C3 | N7 | C8 | NP1 | 177.4° | 180.0° |
| C3 | N7 | C8 | N9 | 1.2° | 0.0° |
| N7 | C3 | C2 | H2 | 0.5° | 0.1° |
| C3 | C4 | N9 | C5 | 178.9° | 180.0° |
| C3 | C4 | C5 | C10 | 174.0° | 179.4° |
| C3 | C4 | C5 | C6 | 3.1° | 0.3° |
| C4 | C3 | N7 | C8 | 0.0° | 0.0° |
| C3 | C4 | N9 | C8 | 1.7° | 0.0° |
| C3 | C4 | N9 | CA1 | 172.3° | 180.0° |
| C4 | C3 | C2 | H2 | 179.5° | 179.8° |
| CA2 | NP3 | CG3 | CG2 | 115.0° | 124.0° |
| NP3 | CA2 | C11 | C10 | 177.0° | 175.0° |
| NP3 | CA2 | C11 | HA2 | 120.0° | 120.0° |
| NP3 | CA2 | C11 | HA2A | 120.0° | 120.1° |
| NP3 | CA2 | C11 | O12 | 67.7° | 71.7° |
| NP3 | CA2 | C11 | H11 | 56.0° | 51.7° |
| NP3 | CA2 | HA2 | HA2A | 118.8° | 120.0° |
| CA2 | NP3 | CG2 | HG2 | 180.0° | 60.1° |
| CA2 | NP3 | CG2 | HG2A | 60.0° | 180.0° |
| CA2 | NP3 | CG2 | HG2B | 60.0° | 60.0° |
| CA2 | NP3 | CG3 | HG3 | 180.0° | 59.9° |
| CA2 | NP3 | CG3 | HG3A | 60.0° | 180.0° |
| CA2 | NP3 | CG3 | HG3B | 60.0° | 60.1° |
| CG3 | NP3 | CA2 | C11 | 142.5° | 66.0° |
| CG3 | NP3 | CA2 | HA2 | 22.6° | 54.0° |
| CG3 | NP3 | CA2 | HA2A | 97.5° | 174.0° |
| CG3 | NP3 | CG2 | HG2 | 61.8° | 64.0° |
| CG3 | NP3 | CG2 | HG2A | 178.2° | 56.0° |
| CG3 | NP3 | CG2 | HG2B | 58.2° | 176.0° |
| NP3 | CG3 | HG3 | HG3A | 120.0° | 120.0° |
| NP3 | CG3 | HG3 | HG3B | 120.0° | 120.0° |
| NP3 | CG3 | HG3A | HG3B | 120.0° | 119.9° |
| N9 | C4 | C5 | C10 | 4.9° | 0.6° |
| N9 | C4 | C5 | C6 | 178.1° | 179.7° |
| C4 | N9 | C8 | N7 | 1.9° | 0.1° |
| C4 | N9 | C8 | NP1 | 177.5° | 180.0° |
| C4 | N9 | C8 | CA1 | 174.4° | 179.9° |
| C4 | N9 | CA1 | CB1 | 99.1° | 90.0° |
| C4 | N9 | CA1 | HA1 | 140.9° | 150.0° |
| C4 | N9 | CA1 | HA1A | 20.9° | 30.0° |
| C4 | C5 | C10 | C6 | 177.3° | 179.7° |
| C5 | C4 | N9 | C8 | 177.2° | 180.0° |
| C5 | C4 | N9 | CA1 | 8.7° | 0.0° |
| C4 | C5 | C10 | C11 | 169.7° | 164.5° |
| C4 | C5 | C6 | O12 | 176.7° | 179.0° |
| C4 | C5 | C10 | H10 | 49.7° | 46.3° |
| C4 | C5 | C10 | H10A | 70.3° | 77.4° |
| C5 | C10 | C11 | H10 | 120.0° | 118.2° |
| C5 | C10 | C11 | H10A | 120.0° | 118.1° |
| C5 | C10 | C11 | CA2 | 133.1° | 143.6° |
| C10 | C5 | C6 | O12 | 5.6° | 1.3° |
| C5 | C10 | C11 | O12 | 15.5° | 25.3° |
| C5 | C10 | H10 | H10A | 122.8° | 123.7° |
| C5 | C10 | C11 | H11 | 108.1° | 93.2° |
| C6 | C5 | C10 | C11 | 13.0° | 15.3° |
| C5 | C6 | O12 | C11 | 5.3° | 19.3° |
| C5 | C6 | C1 | H1 | 178.3° | 179.9° |
| C6 | C5 | C10 | H10 | 133.0° | 133.4° |
| C6 | C5 | C10 | H10A | 107.0° | 102.9° |
| N7 | C8 | NP1 | N9 | 175.5° | 179.9° |
| N7 | C8 | N9 | CA1 | 172.5° | 180.0° |
| N7 | C8 | NP1 | HNP1 | 0.0° | 0.1° |
| N7 | C8 | NP1 | HNPA | 120.0° | 180.0° |
| NP1 | C8 | N9 | CA1 | 3.1° | 0.1° |
| C8 | NP1 | HNP1 | HNPA | 120.0° | 180.0° |
| C8 | N9 | CA1 | CB1 | 73.7° | 90.1° |
| N9 | C8 | NP1 | HNP1 | 175.5° | 180.0° |
| N9 | C8 | NP1 | HNPA | 64.5° | 0.0° |
| C8 | N9 | CA1 | HA1 | 46.3° | 29.9° |
| C8 | N9 | CA1 | HA1A | 166.3° | 150.0° |
| N9 | CA1 | CB1 | HA1 | 120.0° | 120.0° |
| N9 | CA1 | CB1 | HA1A | 120.0° | 120.0° |
| N9 | CA1 | CB1 | CG1 | 165.6° | 180.0° |
| N9 | CA1 | HA1 | HA1A | 118.3° | 120.0° |
| N9 | CA1 | CB1 | HB1 | 74.4° | 60.0° |
| N9 | CA1 | CB1 | HB1A | 45.6° | 60.0° |
| C10 | C11 | CA2 | O12 | 115.3° | 113.3° |
| C10 | C11 | CA2 | H11 | 121.0° | 123.3° |
| C10 | C11 | O12 | C6 | 13.2° | 27.9° |
| C10 | C11 | O12 | H11 | 120.7° | 118.4° |
| C11 | C10 | H10 | H10A | 122.8° | 123.8° |
| C10 | C11 | CA2 | HA2 | 63.0° | 65.0° |
| C10 | C11 | CA2 | HA2A | 57.1° | 55.0° |
| CA2 | C11 | O12 | C6 | 133.8° | 146.2° |
| CA2 | C11 | O12 | H11 | 118.7° | 123.3° |
| C11 | CA2 | NP3 | CG2 | 102.7° | 170.0° |
| CA2 | C11 | C10 | H10 | 106.9° | 98.3° |
| CA2 | C11 | C10 | H10A | 13.1° | 25.5° |
| C11 | CA2 | HA2 | HA2A | 118.7° | 120.0° |
| O12 | C6 | C1 | H1 | 1.5° | 0.7° |
| C6 | O12 | C11 | H11 | 107.5° | 90.6° |
| O12 | C11 | C10 | H10 | 135.5° | 143.4° |
| O12 | C11 | C10 | H10A | 104.5° | 92.9° |
| O12 | C11 | CA2 | HA2 | 52.3° | 48.3° |
| O12 | C11 | CA2 | HA2A | 172.3° | 168.3° |
| CA1 | CB1 | CG1 | HB1 | 120.0° | 120.0° |
| CA1 | CB1 | CG1 | HB1A | 120.0° | 120.0° |
| CB1 | CA1 | HA1 | HA1A | 118.2° | 120.0° |
| CA1 | CB1 | HB1 | HB1A | 119.7° | 120.0° |
| CA1 | CB1 | CG1 | HG1 | 70.9° | 60.0° |
| CA1 | CB1 | CG1 | HG1A | 49.1° | 60.0° |
| CB1 | CG1 | NP2 | CE1 | 71.2° | 170.0° |
| CG1 | CB1 | CA1 | HA1 | 45.6° | 60.0° |
| CG1 | CB1 | CA1 | HA1A | 74.4° | 60.0° |
| CG1 | CB1 | HB1 | HB1A | 119.7° | 120.0° |
| CB1 | CG1 | HG1 | HG1A | 119.1° | 120.0° |
| CE1 | NP2 | CD1 | HD1 | 59.5° | 64.0° |
| CE1 | NP2 | CD1 | HD1A | 179.5° | 56.0° |
| CE1 | NP2 | CD1 | HD1B | 60.5° | 176.0° |
| NP2 | CE1 | HE1 | HE1A | 120.0° | 120.1° |
| NP2 | CE1 | HE1 | HE1B | 120.0° | 120.0° |
| NP2 | CE1 | HE1A | HE1B | 120.0° | 120.0° |
| CE1 | NP2 | CG1 | HG1 | 48.7° | 50.0° |
| CE1 | NP2 | CG1 | HG1A | 168.7° | 70.0° |
| CG2 | NP3 | CA2 | HA2 | 137.4° | 70.0° |
| CG2 | NP3 | CA2 | HA2A | 17.3° | 49.9° |
| NP3 | CG2 | HG2 | HG2A | 120.0° | 120.0° |
| NP3 | CG2 | HG2 | HG2B | 120.0° | 120.1° |
| NP3 | CG2 | HG2A | HG2B | 120.0° | 120.1° |
| CG2 | NP3 | CG3 | HG3 | 65.0° | 176.0° |
| CG2 | NP3 | CG3 | HG3A | 55.0° | 56.0° |
| CG2 | NP3 | CG3 | HG3B | 175.0° | 63.9° |
| H1 | C1 | C2 | H2 | 0.3° | 0.3° |
| H10 | C10 | C11 | H11 | 11.9° | 24.9° |
| H10A | C10 | C11 | H11 | 131.9° | 148.7° |
| H11 | C11 | CA2 | HA2 | 176.0° | 171.7° |
| H11 | C11 | CA2 | HA2A | 64.0° | 68.3° |
| HA1 | CA1 | CB1 | HB1 | 165.6° | 180.0° |
| HA1 | CA1 | CB1 | HB1A | 74.4° | 60.0° |
| HA1A | CA1 | CB1 | HB1 | 45.6° | 60.0° |
| HA1A | CA1 | CB1 | HB1A | 165.6° | 180.0° |
| HB1 | CB1 | CG1 | HG1 | 49.1° | 60.0° |
| HB1 | CB1 | CG1 | HG1A | 169.1° | 180.0° |
| HB1A | CB1 | CG1 | HG1 | 169.1° | 180.0° |
| HB1A | CB1 | CG1 | HG1A | 70.9° | 60.0° |
| HD1 | CD1 | HD1A | HD1B | 120.0° | 120.0° |
| HE1 | CE1 | HE1A | HE1B | 120.0° | 120.0° |
| HG2 | CG2 | HG2A | HG2B | 120.0° | 119.9° |
| HG3 | CG3 | HG3A | HG3B | 120.0° | 120.0° |
