P14
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.41Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C1 | OA | sing | 1.36Å | 1.42Å | |
| C2 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | CA | sing | 1.50Å | 1.49Å | |
| C3 | C4 | doub | 1.40Å | 1.40Å | Aromatic |
| C3 | H3 | sing | 1.09Å | 1.08Å | |
| C4 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| C4 | O1 | sing | 1.36Å | 1.42Å | |
| C5 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 1.09Å | 1.08Å | |
| C6 | H6 | sing | 1.09Å | 1.08Å | |
| OA | CB | sing | 1.43Å | 1.43Å | |
| CB | CG | sing | 1.52Å | 1.54Å | |
| CB | HB1 | sing | 1.09Å | 1.11Å | |
| CB | HB2 | sing | 1.10Å | 1.11Å | |
| CG | ND | sing | 1.48Å | 1.50Å | |
| CG | HG1 | sing | 1.09Å | 1.11Å | |
| CG | HG2 | sing | 1.09Å | 1.11Å | |
| ND | CE | sing | 1.39Å | 1.37Å | |
| ND | HD | sing | 1.01Å | 1.00Å | |
| CE | NZ1 | doub | 1.39Å | 1.36Å | |
| CE | NZ2 | sing | 1.39Å | 1.37Å | |
| NZ1 | HZ11 | sing | 1.02Å | 1.00Å | |
| NZ1 | HZ12 | sing | 1.02Å | 1.00Å | |
| NZ2 | HZ21 | sing | 1.02Å | 1.00Å | |
| NZ2 | HZ22 | sing | 1.02Å | 1.00Å | |
| CA | NB | sing | 1.46Å | 1.48Å | |
| CA | HA1 | sing | 1.10Å | 1.11Å | |
| CA | HA2 | sing | 1.09Å | 1.11Å | |
| NB | CG1 | sing | 1.46Å | 1.47Å | |
| NB | HB11 | sing | 1.02Å | 1.04Å | |
| CG1 | CD | sing | 1.52Å | 1.53Å | |
| CG1 | HG11 | sing | 1.09Å | 1.11Å | |
| CG1 | HG12 | sing | 1.09Å | 1.11Å | |
| CD | CE1 | sing | 1.53Å | 1.53Å | |
| CD | HD1 | sing | 1.10Å | 1.11Å | |
| CD | HD2 | sing | 1.10Å | 1.11Å | |
| CE1 | CZ | sing | 1.52Å | 1.53Å | |
| CE1 | HE1 | sing | 1.10Å | 1.11Å | |
| CE1 | HE2 | sing | 1.10Å | 1.11Å | |
| CZ | NH | sing | 1.44Å | 1.49Å | |
| CZ | HZ1 | sing | 1.09Å | 1.11Å | |
| CZ | HZ2 | sing | 1.10Å | 1.11Å | |
| NH | CI | sing | 1.41Å | 1.36Å | |
| NH | HH | sing | 1.03Å | 1.00Å | |
| CI | NJ1 | doub | 1.39Å | 1.36Å | |
| CI | NJ2 | sing | 1.39Å | 1.36Å | |
| NJ1 | HJ11 | sing | 1.02Å | 1.00Å | |
| NJ1 | HJ12 | sing | 1.02Å | 1.00Å | |
| NJ2 | HJ21 | sing | 1.02Å | 1.00Å | |
| NJ2 | HJ22 | sing | 1.02Å | 1.00Å | |
| O1 | C11 | sing | 1.43Å | 1.42Å | |
| C11 | H11 | sing | 1.09Å | 1.11Å | |
| C11 | H12 | sing | 1.09Å | 1.11Å | |
| C11 | H13 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 119.7° | 119.7° |
| C2 | C1 | OA | 119.7° | 121.0° |
| C1 | C2 | C3 | 119.6° | 120.6° |
| C1 | C2 | CA | 120.8° | 120.4° |
| C6 | C1 | OA | 120.5° | 119.3° |
| C1 | C6 | C5 | 120.0° | 120.0° |
| C1 | C6 | H6 | 120.3° | 120.4° |
| C1 | OA | CB | 120.8° | 117.0° |
| C3 | C2 | CA | 119.5° | 119.0° |
| C2 | C3 | C4 | 120.6° | 119.7° |
| C2 | C3 | H3 | 119.7° | 120.5° |
| C2 | CA | NB | 109.6° | 112.0° |
| C2 | CA | HA1 | 108.7° | 110.6° |
| C2 | CA | HA2 | 110.7° | 111.1° |
| C4 | C3 | H3 | 119.6° | 119.8° |
| C3 | C4 | C5 | 119.2° | 120.0° |
| C3 | C4 | O1 | 119.1° | 120.0° |
| C5 | C4 | O1 | 121.7° | 120.0° |
| C4 | C5 | C6 | 120.8° | 120.0° |
| C4 | C5 | H5 | 119.8° | 120.4° |
| C4 | O1 | C11 | 119.5° | 117.1° |
| C6 | C5 | H5 | 119.4° | 119.7° |
| C5 | C6 | H6 | 119.7° | 119.6° |
| OA | CB | CG | 112.0° | 109.4° |
| OA | CB | HB1 | 106.3° | 108.0° |
| OA | CB | HB2 | 110.2° | 108.8° |
| CG | CB | HB1 | 110.5° | 110.0° |
| CG | CB | HB2 | 110.0° | 111.5° |
| CB | CG | ND | 110.4° | 109.6° |
| CB | CG | HG1 | 111.0° | 111.2° |
| CB | CG | HG2 | 111.4° | 110.4° |
| HB1 | CB | HB2 | 107.7° | 109.0° |
| ND | CG | HG1 | 109.7° | 108.3° |
| ND | CG | HG2 | 105.7° | 108.2° |
| CG | ND | CE | 123.8° | 121.7° |
| CG | ND | HD | 118.3° | 118.6° |
| HG1 | CG | HG2 | 108.6° | 109.1° |
| CE | ND | HD | 117.9° | 119.7° |
| ND | CE | NZ1 | 120.8° | 118.6° |
| ND | CE | NZ2 | 119.3° | 122.3° |
| NZ1 | CE | NZ2 | 119.9° | 119.2° |
| CE | NZ1 | HZ11 | 120.2° | 121.2° |
| CE | NZ1 | HZ12 | 120.8° | 121.2° |
| CE | NZ2 | HZ21 | 119.9° | 120.9° |
| CE | NZ2 | HZ22 | 120.4° | 121.9° |
| HZ11 | NZ1 | HZ12 | 119.1° | 117.6° |
| HZ21 | NZ2 | HZ22 | 119.6° | 117.2° |
| NB | CA | HA1 | 109.0° | 107.9° |
| NB | CA | HA2 | 108.8° | 107.8° |
| CA | NB | CG1 | 112.9° | 111.0° |
| CA | NB | HB11 | 110.0° | 109.2° |
| HA1 | CA | HA2 | 110.0° | 107.3° |
| CG1 | NB | HB11 | 110.7° | 109.3° |
| NB | CG1 | CD | 111.5° | 111.7° |
| NB | CG1 | HG11 | 107.2° | 108.3° |
| NB | CG1 | HG12 | 107.6° | 107.6° |
| CD | CG1 | HG11 | 110.1° | 111.2° |
| CD | CG1 | HG12 | 111.5° | 110.0° |
| CG1 | CD | CE1 | 111.4° | 112.1° |
| CG1 | CD | HD1 | 110.9° | 108.7° |
| CG1 | CD | HD2 | 109.0° | 109.2° |
| HG11 | CG1 | HG12 | 108.8° | 108.0° |
| CE1 | CD | HD1 | 109.3° | 109.4° |
| CE1 | CD | HD2 | 107.9° | 109.9° |
| CD | CE1 | CZ | 113.7° | 112.5° |
| CD | CE1 | HE1 | 108.8° | 109.8° |
| CD | CE1 | HE2 | 107.1° | 109.1° |
| HD1 | CD | HD2 | 108.3° | 107.4° |
| CZ | CE1 | HE1 | 108.5° | 109.6° |
| CZ | CE1 | HE2 | 110.6° | 108.6° |
| CE1 | CZ | NH | 107.5° | 112.5° |
| CE1 | CZ | HZ1 | 111.7° | 110.0° |
| CE1 | CZ | HZ2 | 111.6° | 111.3° |
| HE1 | CE1 | HE2 | 108.0° | 107.2° |
| NH | CZ | HZ1 | 107.1° | 107.0° |
| NH | CZ | HZ2 | 109.5° | 107.8° |
| CZ | NH | CI | 121.1° | 123.2° |
| CZ | NH | HH | 119.4° | 120.7° |
| HZ1 | CZ | HZ2 | 109.3° | 108.1° |
| CI | NH | HH | 118.5° | 116.0° |
| NH | CI | NJ1 | 118.5° | 120.1° |
| NH | CI | NJ2 | 121.0° | 120.7° |
| NJ1 | CI | NJ2 | 120.5° | 119.2° |
| CI | NJ1 | HJ11 | 120.5° | 121.2° |
| CI | NJ1 | HJ12 | 120.9° | 121.2° |
| CI | NJ2 | HJ21 | 119.8° | 120.9° |
| CI | NJ2 | HJ22 | 120.7° | 122.0° |
| HJ11 | NJ1 | HJ12 | 118.6° | 117.6° |
| HJ21 | NJ2 | HJ22 | 119.5° | 117.1° |
| O1 | C11 | H11 | 110.5° | 109.5° |
| O1 | C11 | H12 | 109.6° | 109.5° |
| O1 | C11 | H13 | 109.0° | 109.0° |
| H11 | C11 | H12 | 109.6° | 110.0° |
| H11 | C11 | H13 | 108.8° | 109.4° |
| H12 | C11 | H13 | 109.3° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | OA | 176.3° | 179.9° |
| C1 | C2 | C3 | CA | 176.7° | 180.0° |
| C1 | C2 | C3 | C4 | 2.2° | 0.1° |
| C1 | C2 | C3 | H3 | 178.3° | 180.0° |
| C2 | C1 | C6 | C5 | 0.2° | 0.1° |
| C2 | C1 | C6 | H6 | 179.1° | 180.0° |
| C2 | C1 | OA | CB | 118.5° | 150.1° |
| C1 | C2 | CA | NB | 64.5° | 90.0° |
| C1 | C2 | CA | HA1 | 54.6° | 149.5° |
| C1 | C2 | CA | HA2 | 175.5° | 30.5° |
| C6 | C1 | C2 | C3 | 1.2° | 0.1° |
| C6 | C1 | C2 | CA | 175.4° | 179.9° |
| C1 | C6 | C5 | C4 | 0.6° | 0.0° |
| C1 | C6 | C5 | H6 | 178.9° | 179.9° |
| C1 | C6 | C5 | H5 | 179.8° | 179.9° |
| C6 | C1 | OA | CB | 65.1° | 30.0° |
| OA | C1 | C2 | C3 | 177.5° | 180.0° |
| OA | C1 | C2 | CA | 0.9° | 0.0° |
| OA | C1 | C6 | C5 | 176.1° | 180.0° |
| OA | C1 | C6 | H6 | 2.8° | 0.1° |
| C1 | OA | CB | CG | 61.9° | 150.3° |
| C1 | OA | CB | HB1 | 177.4° | 90.0° |
| C1 | OA | CB | HB2 | 61.0° | 28.2° |
| C2 | C3 | C4 | H3 | 179.5° | 180.0° |
| C2 | C3 | C4 | C5 | 1.9° | 0.0° |
| C2 | C3 | C4 | O1 | 176.9° | 179.9° |
| C3 | C2 | CA | NB | 112.1° | 90.0° |
| C3 | C2 | CA | HA1 | 128.8° | 30.5° |
| C3 | C2 | CA | HA2 | 7.9° | 149.5° |
| CA | C2 | C3 | C4 | 174.4° | 180.0° |
| CA | C2 | C3 | H3 | 5.1° | 0.0° |
| C2 | CA | NB | HA1 | 118.9° | 122.0° |
| C2 | CA | NB | HA2 | 121.1° | 122.5° |
| C2 | CA | HA1 | HA2 | 121.3° | 121.3° |
| C2 | CA | NB | CG1 | 152.3° | 179.5° |
| C2 | CA | NB | HB11 | 83.4° | 60.0° |
| C3 | C4 | C5 | O1 | 178.7° | 179.9° |
| C3 | C4 | C5 | C6 | 0.5° | 0.0° |
| C3 | C4 | C5 | H5 | 179.1° | 180.0° |
| C3 | C4 | O1 | C11 | 132.0° | 180.0° |
| H3 | C3 | C4 | C5 | 178.6° | 180.0° |
| H3 | C3 | C4 | O1 | 2.7° | 0.0° |
| C4 | C5 | C6 | H5 | 179.6° | 179.9° |
| C4 | C5 | C6 | H6 | 179.5° | 179.9° |
| C5 | C4 | O1 | C11 | 46.7° | 0.1° |
| O1 | C4 | C5 | C6 | 178.2° | 180.0° |
| O1 | C4 | C5 | H5 | 2.2° | 0.1° |
| C4 | O1 | C11 | H11 | 59.5° | 92.6° |
| C4 | O1 | C11 | H12 | 61.5° | 28.1° |
| C4 | O1 | C11 | H13 | 179.0° | 147.8° |
| H5 | C5 | C6 | H6 | 0.9° | 0.0° |
| OA | CB | CG | HB1 | 118.3° | 118.5° |
| OA | CB | CG | HB2 | 123.0° | 120.4° |
| OA | CB | HB1 | HB2 | 118.1° | 118.1° |
| OA | CB | CG | ND | 137.1° | 61.5° |
| OA | CB | CG | HG1 | 101.1° | 58.2° |
| OA | CB | CG | HG2 | 20.0° | 179.5° |
| CG | CB | HB1 | HB2 | 120.2° | 122.6° |
| CB | CG | ND | HG1 | 122.6° | 121.5° |
| CB | CG | ND | HG2 | 120.6° | 120.4° |
| CB | CG | HG1 | HG2 | 122.7° | 122.0° |
| CB | CG | ND | CE | 76.6° | 180.0° |
| CB | CG | ND | HD | 102.5° | 0.1° |
| HB1 | CB | CG | ND | 18.8° | 180.0° |
| HB1 | CB | CG | HG1 | 140.7° | 60.3° |
| HB1 | CB | CG | HG2 | 98.3° | 60.9° |
| HB2 | CB | CG | ND | 99.9° | 58.9° |
| HB2 | CB | CG | HG1 | 21.9° | 178.6° |
| HB2 | CB | CG | HG2 | 143.0° | 60.2° |
| ND | CG | HG1 | HG2 | 115.1° | 117.5° |
| CG | ND | CE | HD | 179.1° | 179.9° |
| CG | ND | CE | NZ1 | 3.6° | 0.1° |
| CG | ND | CE | NZ2 | 177.4° | 180.0° |
| HG1 | CG | ND | CE | 45.9° | 58.5° |
| HG1 | CG | ND | HD | 134.9° | 121.4° |
| HG2 | CG | ND | CE | 162.8° | 59.6° |
| HG2 | CG | ND | HD | 18.0° | 120.5° |
| ND | CE | NZ1 | NZ2 | 179.0° | 179.9° |
| ND | CE | NZ1 | HZ11 | 0.9° | 0.1° |
| ND | CE | NZ1 | HZ12 | 178.8° | 180.0° |
| ND | CE | NZ2 | HZ21 | 0.2° | 179.9° |
| ND | CE | NZ2 | HZ22 | 180.0° | 0.2° |
| HD | ND | CE | NZ1 | 177.3° | 179.9° |
| HD | ND | CE | NZ2 | 1.7° | 0.2° |
| CE | NZ1 | HZ11 | HZ12 | 179.7° | 179.9° |
| NZ1 | CE | NZ2 | HZ21 | 179.2° | 0.0° |
| NZ1 | CE | NZ2 | HZ22 | 1.0° | 179.9° |
| NZ2 | CE | NZ1 | HZ11 | 179.9° | 180.0° |
| NZ2 | CE | NZ1 | HZ12 | 0.2° | 0.1° |
| CE | NZ2 | HZ21 | HZ22 | 179.8° | 179.9° |
| NB | CA | HA1 | HA2 | 119.2° | 115.9° |
| CA | NB | CG1 | HB11 | 123.8° | 120.4° |
| CA | NB | CG1 | CD | 70.1° | 177.3° |
| CA | NB | CG1 | HG11 | 169.3° | 60.0° |
| CA | NB | CG1 | HG12 | 52.4° | 56.4° |
| HA1 | CA | NB | CG1 | 33.5° | 57.5° |
| HA1 | CA | NB | HB11 | 157.7° | 178.0° |
| HA2 | CA | NB | CG1 | 86.5° | 58.1° |
| HA2 | CA | NB | HB11 | 37.7° | 62.4° |
| NB | CG1 | CD | HG11 | 118.9° | 121.0° |
| NB | CG1 | CD | HG12 | 120.2° | 119.4° |
| NB | CG1 | HG11 | HG12 | 116.1° | 116.2° |
| NB | CG1 | CD | CE1 | 171.6° | 178.9° |
| NB | CG1 | CD | HD1 | 66.4° | 57.9° |
| NB | CG1 | CD | HD2 | 52.7° | 59.0° |
| HB11 | NB | CG1 | CD | 53.7° | 62.3° |
| HB11 | NB | CG1 | HG11 | 66.9° | 60.4° |
| HB11 | NB | CG1 | HG12 | 176.3° | 176.9° |
| CD | CG1 | HG11 | HG12 | 122.5° | 120.8° |
| CG1 | CD | CE1 | HD1 | 122.9° | 120.7° |
| CG1 | CD | CE1 | HD2 | 119.6° | 121.6° |
| CG1 | CD | HD1 | HD2 | 119.5° | 118.0° |
| CG1 | CD | CE1 | CZ | 67.4° | 179.3° |
| CG1 | CD | CE1 | HE1 | 171.6° | 56.9° |
| CG1 | CD | CE1 | HE2 | 55.1° | 60.2° |
| HG11 | CG1 | CD | CE1 | 52.7° | 60.0° |
| HG11 | CG1 | CD | HD1 | 174.7° | 178.9° |
| HG11 | CG1 | CD | HD2 | 66.2° | 62.0° |
| HG12 | CG1 | CD | CE1 | 68.1° | 59.6° |
| HG12 | CG1 | CD | HD1 | 53.9° | 61.5° |
| HG12 | CG1 | CD | HD2 | 173.0° | 178.4° |
| CE1 | CD | HD1 | HD2 | 117.2° | 119.2° |
| CD | CE1 | CZ | HE1 | 121.3° | 122.5° |
| CD | CE1 | CZ | HE2 | 120.5° | 120.8° |
| CD | CE1 | HE1 | HE2 | 115.9° | 118.4° |
| CD | CE1 | CZ | NH | 159.3° | 60.9° |
| CD | CE1 | CZ | HZ1 | 42.1° | 180.0° |
| CD | CE1 | CZ | HZ2 | 80.6° | 60.2° |
| HD1 | CD | CE1 | CZ | 55.6° | 60.1° |
| HD1 | CD | CE1 | HE1 | 65.5° | 177.6° |
| HD1 | CD | CE1 | HE2 | 178.0° | 60.4° |
| HD2 | CD | CE1 | CZ | 173.1° | 57.6° |
| HD2 | CD | CE1 | HE1 | 52.0° | 64.7° |
| HD2 | CD | CE1 | HE2 | 64.5° | 178.1° |
| CZ | CE1 | HE1 | HE2 | 119.9° | 117.6° |
| CE1 | CZ | NH | HZ1 | 120.1° | 120.9° |
| CE1 | CZ | NH | HZ2 | 121.4° | 123.1° |
| CE1 | CZ | HZ1 | HZ2 | 124.0° | 121.7° |
| CE1 | CZ | NH | CI | 173.7° | 179.9° |
| CE1 | CZ | NH | HH | 5.4° | 0.1° |
| HE1 | CE1 | CZ | NH | 79.5° | 61.6° |
| HE1 | CE1 | CZ | HZ1 | 163.4° | 57.5° |
| HE1 | CE1 | CZ | HZ2 | 40.6° | 177.3° |
| HE2 | CE1 | CZ | NH | 38.8° | 178.3° |
| HE2 | CE1 | CZ | HZ1 | 78.4° | 59.2° |
| HE2 | CE1 | CZ | HZ2 | 158.9° | 60.6° |
| NH | CZ | HZ1 | HZ2 | 118.5° | 115.9° |
| CZ | NH | CI | HH | 168.4° | 179.9° |
| CZ | NH | CI | NJ1 | 160.6° | 0.1° |
| CZ | NH | CI | NJ2 | 20.0° | 179.9° |
| HZ1 | CZ | NH | CI | 53.6° | 59.2° |
| HZ1 | CZ | NH | HH | 114.8° | 121.0° |
| HZ2 | CZ | NH | CI | 64.9° | 56.9° |
| HZ2 | CZ | NH | HH | 126.8° | 123.0° |
| NH | CI | NJ1 | NJ2 | 179.4° | 179.8° |
| NH | CI | NJ1 | HJ11 | 2.8° | 0.1° |
| NH | CI | NJ1 | HJ12 | 177.7° | 179.9° |
| NH | CI | NJ2 | HJ21 | 0.1° | 179.9° |
| NH | CI | NJ2 | HJ22 | 178.5° | 0.3° |
| HH | NH | CI | NJ1 | 7.8° | 179.9° |
| HH | NH | CI | NJ2 | 171.6° | 0.2° |
| CI | NJ1 | HJ11 | HJ12 | 179.6° | 180.0° |
| NJ1 | CI | NJ2 | HJ21 | 179.2° | 0.1° |
| NJ1 | CI | NJ2 | HJ22 | 0.8° | 179.8° |
| NJ2 | CI | NJ1 | HJ11 | 176.6° | 179.9° |
| NJ2 | CI | NJ1 | HJ12 | 3.0° | 0.1° |
| CI | NJ2 | HJ21 | HJ22 | 178.4° | 179.7° |
| O1 | C11 | H11 | H12 | 120.9° | 120.4° |
| O1 | C11 | H11 | H13 | 119.6° | 119.4° |
| O1 | C11 | H12 | H13 | 119.4° | 119.4° |
| H11 | C11 | H12 | H13 | 119.2° | 120.2° |
