I48
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.32Å | 1.42Å | Aromatic |
| N1 | C6 | doub | 1.32Å | 1.42Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C2 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | sing | 1.39Å | 1.41Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | NA1 | sing | 1.39Å | 1.43Å | |
| C5 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| NA1 | CA2 | sing | 1.46Å | 1.45Å | |
| NA1 | HA1 | sing | 0.97Å | 1.01Å | |
| CA2 | CA3 | sing | 1.53Å | 1.54Å | |
| CA2 | HA21 | sing | 1.09Å | 1.12Å | |
| CA2 | HA22 | sing | 1.09Å | 1.12Å | |
| CA3 | OA4 | sing | 1.43Å | 1.44Å | |
| CA3 | HA31 | sing | 1.09Å | 1.11Å | |
| CA3 | HA32 | sing | 1.09Å | 1.11Å | |
| OA4 | C21 | sing | 1.36Å | 1.41Å | |
| C21 | C22 | doub | 1.39Å | 1.42Å | Aromatic |
| C21 | C26 | sing | 1.39Å | 1.41Å | Aromatic |
| C22 | C23 | sing | 1.39Å | 1.41Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.10Å | |
| C23 | C24 | doub | 1.39Å | 1.41Å | Aromatic |
| C23 | NB1 | sing | 1.40Å | 1.42Å | |
| C24 | C25 | sing | 1.38Å | 1.40Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.10Å | |
| C25 | C26 | doub | 1.38Å | 1.40Å | Aromatic |
| C25 | C27 | sing | 1.51Å | 1.51Å | |
| C26 | H26 | sing | 1.08Å | 1.10Å | |
| C27 | H271 | sing | 1.09Å | 1.12Å | |
| C27 | H272 | sing | 1.09Å | 1.11Å | |
| C27 | H273 | sing | 1.09Å | 1.12Å | |
| NB1 | SB2 | sing | 1.66Å | 1.64Å | |
| NB1 | HB1 | sing | 0.97Å | 1.00Å | |
| SB2 | OBA | doub | 1.42Å | 1.44Å | |
| SB2 | OBB | doub | 1.42Å | 1.44Å | |
| SB2 | C31 | sing | 1.76Å | 1.74Å | |
| C31 | C32 | doub | 1.38Å | 1.40Å | Aromatic |
| C31 | C36 | sing | 1.38Å | 1.40Å | Aromatic |
| C32 | C33 | sing | 1.38Å | 1.41Å | Aromatic |
| C32 | H32 | sing | 1.08Å | 1.10Å | |
| C33 | C34 | doub | 1.38Å | 1.41Å | Aromatic |
| C33 | H33 | sing | 1.08Å | 1.10Å | |
| C34 | C35 | sing | 1.38Å | 1.41Å | Aromatic |
| C34 | H34 | sing | 1.08Å | 1.10Å | |
| C35 | C36 | doub | 1.38Å | 1.42Å | Aromatic |
| C35 | H35 | sing | 1.08Å | 1.10Å | |
| C36 | H36 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 119.3° | 121.9° |
| C2 | N1 | H1 | 115.3° | 119.0° |
| N1 | C2 | C3 | 119.0° | 120.8° |
| N1 | C2 | H2 | 121.0° | 119.6° |
| C6 | N1 | H1 | 116.3° | 119.0° |
| N1 | C6 | C5 | 120.1° | 120.8° |
| N1 | C6 | H6 | 120.8° | 119.6° |
| C3 | C2 | H2 | 120.0° | 119.6° |
| C2 | C3 | C4 | 121.3° | 119.1° |
| C2 | C3 | H3 | 119.1° | 120.5° |
| C4 | C3 | H3 | 119.6° | 120.5° |
| C3 | C4 | C5 | 119.3° | 118.3° |
| C3 | C4 | NA1 | 121.3° | 120.9° |
| C5 | C4 | NA1 | 119.2° | 120.8° |
| C4 | C5 | C6 | 120.4° | 119.1° |
| C4 | C5 | H5 | 119.8° | 120.4° |
| C4 | NA1 | CA2 | 118.6° | 120.0° |
| C4 | NA1 | HA1 | 121.9° | 119.9° |
| C6 | C5 | H5 | 119.8° | 120.5° |
| C5 | C6 | H6 | 119.0° | 119.6° |
| CA2 | NA1 | HA1 | 118.1° | 120.0° |
| NA1 | CA2 | CA3 | 111.6° | 109.4° |
| NA1 | CA2 | HA21 | 111.4° | 109.4° |
| NA1 | CA2 | HA22 | 111.4° | 109.5° |
| CA3 | CA2 | HA21 | 111.5° | 109.5° |
| CA3 | CA2 | HA22 | 111.4° | 109.5° |
| CA2 | CA3 | OA4 | 110.9° | 109.5° |
| CA2 | CA3 | HA31 | 111.7° | 109.5° |
| CA2 | CA3 | HA32 | 111.6° | 109.5° |
| HA21 | CA2 | HA22 | 98.9° | 109.5° |
| OA4 | CA3 | HA31 | 111.7° | 109.5° |
| OA4 | CA3 | HA32 | 111.7° | 109.5° |
| CA3 | OA4 | C21 | 116.3° | 106.8° |
| HA31 | CA3 | HA32 | 98.8° | 109.4° |
| OA4 | C21 | C22 | 121.3° | 120.0° |
| OA4 | C21 | C26 | 119.8° | 120.0° |
| C22 | C21 | C26 | 118.3° | 120.0° |
| C21 | C22 | C23 | 120.0° | 119.9° |
| C21 | C22 | H22 | 120.2° | 120.1° |
| C21 | C26 | C25 | 120.4° | 120.1° |
| C21 | C26 | H26 | 120.2° | 120.0° |
| C23 | C22 | H22 | 119.8° | 120.1° |
| C22 | C23 | C24 | 119.7° | 119.9° |
| C22 | C23 | NB1 | 119.7° | 120.1° |
| C24 | C23 | NB1 | 118.8° | 120.0° |
| C23 | C24 | C25 | 119.9° | 120.0° |
| C23 | C24 | H24 | 120.5° | 120.0° |
| C23 | NB1 | SB2 | 114.1° | 120.0° |
| C23 | NB1 | HB1 | 119.8° | 120.0° |
| C25 | C24 | H24 | 119.5° | 120.0° |
| C24 | C25 | C26 | 120.0° | 120.1° |
| C24 | C25 | C27 | 120.2° | 119.9° |
| C26 | C25 | C27 | 117.9° | 119.9° |
| C25 | C26 | H26 | 119.4° | 120.0° |
| C25 | C27 | H271 | 120.2° | 109.5° |
| C25 | C27 | H272 | 108.3° | 109.5° |
| C25 | C27 | H273 | 108.3° | 109.5° |
| H271 | C27 | H272 | 108.4° | 109.4° |
| H271 | C27 | H273 | 108.4° | 109.5° |
| H272 | C27 | H273 | 101.7° | 109.5° |
| SB2 | NB1 | HB1 | 119.6° | 120.0° |
| NB1 | SB2 | OBA | 106.1° | 105.7° |
| NB1 | SB2 | OBB | 113.8° | 105.8° |
| NB1 | SB2 | C31 | 112.2° | 107.4° |
| OBA | SB2 | OBB | 109.4° | 125.4° |
| OBA | SB2 | C31 | 108.6° | 105.8° |
| OBB | SB2 | C31 | 106.6° | 105.8° |
| SB2 | C31 | C32 | 119.0° | 120.0° |
| SB2 | C31 | C36 | 119.9° | 120.0° |
| C32 | C31 | C36 | 120.5° | 119.9° |
| C31 | C32 | C33 | 117.9° | 120.0° |
| C31 | C32 | H32 | 120.7° | 119.9° |
| C31 | C36 | C35 | 118.7° | 120.0° |
| C31 | C36 | H36 | 120.1° | 119.9° |
| C33 | C32 | H32 | 121.4° | 120.0° |
| C32 | C33 | C34 | 119.3° | 120.0° |
| C32 | C33 | H33 | 120.2° | 120.0° |
| C34 | C33 | H33 | 120.5° | 120.0° |
| C33 | C34 | C35 | 119.5° | 120.0° |
| C33 | C34 | H34 | 120.1° | 120.0° |
| C35 | C34 | H34 | 120.4° | 120.0° |
| C34 | C35 | C36 | 119.8° | 120.0° |
| C34 | C35 | H35 | 120.1° | 120.0° |
| C36 | C35 | H35 | 120.1° | 120.0° |
| C35 | C36 | H36 | 121.2° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | C6 | H1 | 145.6° | 179.9° |
| N1 | C2 | C3 | H2 | 180.0° | 179.9° |
| N1 | C2 | C3 | C4 | 3.7° | 0.0° |
| N1 | C2 | C3 | H3 | 176.3° | 179.9° |
| C2 | N1 | C6 | C5 | 6.4° | 0.3° |
| C2 | N1 | C6 | H6 | 173.7° | 180.0° |
| C6 | N1 | C2 | C3 | 4.4° | 0.1° |
| C6 | N1 | C2 | H2 | 175.6° | 180.0° |
| N1 | C6 | C5 | C4 | 7.6° | 0.6° |
| N1 | C6 | C5 | H6 | 180.0° | 179.7° |
| N1 | C6 | C5 | H5 | 172.4° | 180.0° |
| H1 | N1 | C2 | C3 | 150.4° | 180.0° |
| H1 | N1 | C2 | H2 | 29.7° | 0.1° |
| H1 | N1 | C6 | C5 | 152.0° | 179.6° |
| H1 | N1 | C6 | H6 | 28.1° | 0.1° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 4.8° | 0.3° |
| C2 | C3 | C4 | NA1 | 179.3° | 180.0° |
| H2 | C2 | C3 | C4 | 176.3° | 180.0° |
| H2 | C2 | C3 | H3 | 3.7° | 0.0° |
| C3 | C4 | C5 | NA1 | 175.9° | 179.7° |
| C3 | C4 | C5 | C6 | 6.7° | 0.6° |
| C3 | C4 | C5 | H5 | 173.2° | 180.0° |
| C3 | C4 | NA1 | CA2 | 2.7° | 180.0° |
| C3 | C4 | NA1 | HA1 | 169.0° | 0.0° |
| H3 | C3 | C4 | C5 | 175.2° | 179.7° |
| H3 | C3 | C4 | NA1 | 0.7° | 0.0° |
| C4 | C5 | C6 | H5 | 179.9° | 179.4° |
| C4 | C5 | C6 | H6 | 172.5° | 179.7° |
| C5 | C4 | NA1 | CA2 | 173.2° | 0.3° |
| C5 | C4 | NA1 | HA1 | 6.9° | 179.7° |
| NA1 | C4 | C5 | C6 | 177.3° | 179.7° |
| NA1 | C4 | C5 | H5 | 2.7° | 0.3° |
| C4 | NA1 | CA2 | HA1 | 166.8° | 180.0° |
| C4 | NA1 | CA2 | CA3 | 137.2° | 180.0° |
| C4 | NA1 | CA2 | HA21 | 11.9° | 60.0° |
| C4 | NA1 | CA2 | HA22 | 97.5° | 60.0° |
| H5 | C5 | C6 | H6 | 7.6° | 0.3° |
| NA1 | CA2 | CA3 | HA21 | 125.3° | 119.9° |
| NA1 | CA2 | CA3 | HA22 | 125.3° | 120.0° |
| NA1 | CA2 | HA21 | HA22 | 117.3° | 120.0° |
| NA1 | CA2 | CA3 | OA4 | 52.8° | 65.0° |
| NA1 | CA2 | CA3 | HA31 | 178.1° | 55.1° |
| NA1 | CA2 | CA3 | HA32 | 72.4° | 175.0° |
| HA1 | NA1 | CA2 | CA3 | 55.9° | 0.0° |
| HA1 | NA1 | CA2 | HA21 | 178.8° | 119.9° |
| HA1 | NA1 | CA2 | HA22 | 69.4° | 120.0° |
| CA3 | CA2 | HA21 | HA22 | 117.3° | 120.0° |
| CA2 | CA3 | OA4 | HA31 | 125.3° | 120.1° |
| CA2 | CA3 | OA4 | HA32 | 125.2° | 120.0° |
| CA2 | CA3 | HA31 | HA32 | 117.6° | 120.0° |
| CA2 | CA3 | OA4 | C21 | 160.3° | 180.0° |
| HA21 | CA2 | CA3 | OA4 | 72.5° | 175.0° |
| HA21 | CA2 | CA3 | HA31 | 52.8° | 64.9° |
| HA21 | CA2 | CA3 | HA32 | 162.3° | 55.0° |
| HA22 | CA2 | CA3 | OA4 | 178.1° | 55.0° |
| HA22 | CA2 | CA3 | HA31 | 56.6° | 175.0° |
| HA22 | CA2 | CA3 | HA32 | 52.8° | 65.0° |
| OA4 | CA3 | HA31 | HA32 | 117.6° | 120.0° |
| CA3 | OA4 | C21 | C22 | 136.9° | 180.0° |
| CA3 | OA4 | C21 | C26 | 51.8° | 0.2° |
| HA31 | CA3 | OA4 | C21 | 35.0° | 60.0° |
| HA32 | CA3 | OA4 | C21 | 74.5° | 60.0° |
| OA4 | C21 | C22 | C26 | 171.5° | 179.8° |
| OA4 | C21 | C22 | C23 | 157.9° | 180.0° |
| OA4 | C21 | C22 | H22 | 22.1° | 0.0° |
| OA4 | C21 | C26 | C25 | 158.7° | 179.7° |
| OA4 | C21 | C26 | H26 | 21.3° | 0.2° |
| C21 | C22 | C23 | H22 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 10.0° | 0.0° |
| C21 | C22 | C23 | NB1 | 174.5° | 180.0° |
| C22 | C21 | C26 | C25 | 13.0° | 0.5° |
| C22 | C21 | C26 | H26 | 167.1° | 180.0° |
| C26 | C21 | C22 | C23 | 13.5° | 0.2° |
| C26 | C21 | C22 | H22 | 166.5° | 179.8° |
| C21 | C26 | C25 | C24 | 8.8° | 0.5° |
| C21 | C26 | C25 | H26 | 180.0° | 179.5° |
| C21 | C26 | C25 | C27 | 173.4° | 179.8° |
| C22 | C23 | C24 | NB1 | 164.7° | 180.0° |
| C22 | C23 | C24 | C25 | 5.7° | 0.0° |
| C22 | C23 | C24 | H24 | 174.3° | 179.9° |
| C22 | C23 | NB1 | SB2 | 88.1° | 46.3° |
| C22 | C23 | NB1 | HB1 | 63.5° | 133.7° |
| H22 | C22 | C23 | C24 | 170.0° | 179.9° |
| H22 | C22 | C23 | NB1 | 5.5° | 0.1° |
| C23 | C24 | C25 | H24 | 180.0° | 179.9° |
| C23 | C24 | C25 | C26 | 5.1° | 0.2° |
| C23 | C24 | C25 | C27 | 169.2° | 179.9° |
| C24 | C23 | NB1 | SB2 | 107.3° | 133.7° |
| C24 | C23 | NB1 | HB1 | 101.2° | 46.3° |
| NB1 | C23 | C24 | C25 | 170.3° | 180.0° |
| NB1 | C23 | C24 | H24 | 9.7° | 0.1° |
| C23 | NB1 | SB2 | HB1 | 151.6° | 180.0° |
| C23 | NB1 | SB2 | OBA | 177.3° | 174.1° |
| C23 | NB1 | SB2 | OBB | 56.9° | 51.1° |
| C23 | NB1 | SB2 | C31 | 64.2° | 61.5° |
| C24 | C25 | C26 | C27 | 164.5° | 179.7° |
| C24 | C25 | C26 | H26 | 171.2° | 180.0° |
| C24 | C25 | C27 | H271 | 180.0° | 90.0° |
| C24 | C25 | C27 | H272 | 54.8° | 150.0° |
| C24 | C25 | C27 | H273 | 54.8° | 30.0° |
| H24 | C24 | C25 | C26 | 174.9° | 179.7° |
| H24 | C24 | C25 | C27 | 10.8° | 0.0° |
| C26 | C25 | C27 | H271 | 15.5° | 90.3° |
| C26 | C25 | C27 | H272 | 140.7° | 29.7° |
| C26 | C25 | C27 | H273 | 109.7° | 149.7° |
| C27 | C25 | C26 | H26 | 6.7° | 0.3° |
| C25 | C27 | H271 | H272 | 125.2° | 120.0° |
| C25 | C27 | H271 | H273 | 125.2° | 120.0° |
| C25 | C27 | H272 | H273 | 114.0° | 120.1° |
| H271 | C27 | H272 | H273 | 114.1° | 120.0° |
| NB1 | SB2 | OBA | OBB | 123.2° | 123.1° |
| NB1 | SB2 | OBA | C31 | 120.8° | 113.7° |
| NB1 | SB2 | OBB | C31 | 124.3° | 113.7° |
| NB1 | SB2 | C31 | C32 | 138.9° | 95.2° |
| NB1 | SB2 | C31 | C36 | 49.7° | 85.1° |
| HB1 | NB1 | SB2 | OBA | 25.7° | 5.9° |
| HB1 | NB1 | SB2 | OBB | 94.7° | 128.9° |
| HB1 | NB1 | SB2 | C31 | 144.2° | 118.5° |
| OBA | SB2 | OBB | C31 | 117.3° | 123.2° |
| OBA | SB2 | C31 | C32 | 104.2° | 152.3° |
| OBA | SB2 | C31 | C36 | 67.3° | 27.4° |
| OBB | SB2 | C31 | C32 | 13.6° | 17.4° |
| OBB | SB2 | C31 | C36 | 174.9° | 162.3° |
| SB2 | C31 | C32 | C36 | 171.4° | 179.7° |
| SB2 | C31 | C32 | C33 | 164.5° | 180.0° |
| SB2 | C31 | C32 | H32 | 15.5° | 0.1° |
| SB2 | C31 | C36 | C35 | 173.5° | 179.8° |
| SB2 | C31 | C36 | H36 | 6.5° | 0.3° |
| C31 | C32 | C33 | H32 | 180.0° | 180.0° |
| C31 | C32 | C33 | C34 | 22.4° | 0.0° |
| C31 | C32 | C33 | H33 | 157.6° | 179.9° |
| C32 | C31 | C36 | C35 | 15.1° | 0.5° |
| C32 | C31 | C36 | H36 | 164.8° | 179.9° |
| C36 | C31 | C32 | C33 | 24.1° | 0.3° |
| C36 | C31 | C32 | H32 | 155.9° | 179.8° |
| C31 | C36 | C35 | C34 | 4.5° | 0.4° |
| C31 | C36 | C35 | H36 | 180.0° | 179.6° |
| C31 | C36 | C35 | H35 | 175.6° | 179.7° |
| C32 | C33 | C34 | H33 | 180.0° | 179.9° |
| C32 | C33 | C34 | C35 | 12.2° | 0.1° |
| C32 | C33 | C34 | H34 | 167.8° | 180.0° |
| H32 | C32 | C33 | C34 | 157.6° | 179.9° |
| H32 | C32 | C33 | H33 | 22.4° | 0.1° |
| C33 | C34 | C35 | H34 | 180.0° | 179.9° |
| C33 | C34 | C35 | C36 | 3.1° | 0.1° |
| C33 | C34 | C35 | H35 | 176.9° | 180.0° |
| H33 | C33 | C34 | C35 | 167.8° | 180.0° |
| H33 | C33 | C34 | H34 | 12.2° | 0.1° |
| C34 | C35 | C36 | H35 | 180.0° | 179.9° |
| C34 | C35 | C36 | H36 | 175.5° | 180.0° |
| H34 | C34 | C35 | C36 | 176.8° | 179.8° |
| H34 | C34 | C35 | H35 | 3.2° | 0.1° |
| H35 | C35 | C36 | H36 | 4.5° | 0.1° |
