P12
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C4 | doub | 1.40Å | 1.42Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.42Å | Aromatic |
| C5 | H5 | sing | 1.09Å | 1.08Å | |
| C4 | C3 | sing | 1.39Å | 1.42Å | Aromatic |
| C4 | OA1 | sing | 1.36Å | 1.43Å | |
| C3 | C2 | doub | 1.39Å | 1.42Å | Aromatic |
| C3 | H3 | sing | 1.09Å | 1.08Å | |
| C2 | C1 | sing | 1.39Å | 1.42Å | Aromatic |
| C2 | CA | sing | 1.50Å | 1.55Å | |
| C1 | C6 | doub | 1.40Å | 1.42Å | Aromatic |
| C1 | OA | sing | 1.36Å | 1.43Å | |
| C6 | H6 | sing | 1.09Å | 1.08Å | |
| OA | CB | sing | 1.43Å | 1.43Å | |
| CB | CG | sing | 1.52Å | 1.53Å | |
| CB | HB1 | sing | 1.09Å | 1.08Å | |
| CB | HB2 | sing | 1.09Å | 1.08Å | |
| CG | CD | sing | 1.52Å | 1.53Å | |
| CG | HG1 | sing | 1.10Å | 1.08Å | |
| CG | HG2 | sing | 1.10Å | 1.08Å | |
| CD | NE | sing | 1.48Å | 1.48Å | |
| CD | HD1 | sing | 1.09Å | 1.08Å | |
| CD | HD2 | sing | 1.09Å | 1.08Å | |
| NE | HE1 | sing | 1.03Å | 1.03Å | |
| NE | HE2 | sing | 1.03Å | 1.03Å | |
| NE | HE3 | sing | 1.03Å | 1.03Å | |
| CG1 | CD1 | sing | 1.52Å | 1.54Å | |
| CG1 | NB | sing | 1.51Å | 1.49Å | |
| CG1 | HG11 | sing | 1.10Å | 1.08Å | |
| CG1 | HG12 | sing | 1.09Å | 1.08Å | |
| CD1 | NE1 | sing | 1.46Å | 1.50Å | |
| CD1 | HD11 | sing | 1.10Å | 1.08Å | |
| CD1 | HD12 | sing | 1.10Å | 1.08Å | |
| NE1 | CD2 | sing | 1.46Å | 1.50Å | |
| NE1 | CZ | sing | 1.36Å | 1.41Å | |
| CD2 | CG2 | sing | 1.52Å | 1.54Å | |
| CD2 | HD21 | sing | 1.10Å | 1.08Å | |
| CD2 | HD22 | sing | 1.10Å | 1.08Å | |
| CG2 | NB | sing | 1.51Å | 1.49Å | |
| CG2 | HG21 | sing | 1.10Å | 1.08Å | |
| CG2 | HG22 | sing | 1.10Å | 1.08Å | |
| NB | CA | sing | 1.50Å | 1.50Å | |
| NB | HB | sing | 1.03Å | 1.03Å | |
| CA | HA1 | sing | 1.10Å | 1.08Å | |
| CA | HA2 | sing | 1.10Å | 1.08Å | |
| CZ | NH1 | doub | 1.35Å | 1.36Å | |
| CZ | NH2 | sing | 1.35Å | 1.36Å | |
| NH1 | HH11 | sing | 1.01Å | 0.98Å | |
| NH2 | HH21 | sing | 1.01Å | 0.98Å | |
| NH2 | HH22 | sing | 1.01Å | 0.98Å | |
| OA1 | CB1 | sing | 1.43Å | 1.43Å | |
| CB1 | HB11 | sing | 1.09Å | 1.08Å | |
| CB1 | HB12 | sing | 1.09Å | 1.08Å | |
| CB1 | HB3 | sing | 1.09Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C5 | C6 | 120.0° | 120.0° |
| C4 | C5 | H5 | 120.0° | 120.4° |
| C5 | C4 | C3 | 120.0° | 120.1° |
| C5 | C4 | OA1 | 120.0° | 120.0° |
| C6 | C5 | H5 | 120.0° | 119.7° |
| C5 | C6 | C1 | 120.1° | 120.0° |
| C5 | C6 | H6 | 120.0° | 119.6° |
| C3 | C4 | OA1 | 120.0° | 120.0° |
| C4 | C3 | C2 | 120.0° | 119.7° |
| C4 | C3 | H3 | 119.9° | 119.9° |
| C4 | OA1 | CB1 | 109.5° | 117.0° |
| C2 | C3 | H3 | 120.1° | 120.4° |
| C3 | C2 | C1 | 119.8° | 120.5° |
| C3 | C2 | CA | 120.4° | 119.0° |
| C1 | C2 | CA | 119.8° | 120.5° |
| C2 | C1 | C6 | 120.1° | 119.7° |
| C2 | C1 | OA | 120.0° | 121.0° |
| C2 | CA | NB | 110.1° | 113.1° |
| C2 | CA | HA1 | 109.1° | 111.2° |
| C2 | CA | HA2 | 109.3° | 111.2° |
| C6 | C1 | OA | 119.9° | 119.2° |
| C1 | C6 | H6 | 120.0° | 120.4° |
| C1 | OA | CB | 110.0° | 117.1° |
| OA | CB | CG | 109.1° | 108.9° |
| OA | CB | HB1 | 109.9° | 108.6° |
| OA | CB | HB2 | 109.4° | 108.6° |
| CG | CB | HB1 | 109.4° | 110.9° |
| CG | CB | HB2 | 109.6° | 110.9° |
| CB | CG | CD | 110.0° | 111.3° |
| CB | CG | HG1 | 109.2° | 109.3° |
| CB | CG | HG2 | 109.4° | 109.4° |
| HB1 | CB | HB2 | 109.5° | 109.0° |
| CD | CG | HG1 | 109.5° | 110.5° |
| CD | CG | HG2 | 109.4° | 110.5° |
| CG | CD | NE | 109.5° | 109.2° |
| CG | CD | HD1 | 109.6° | 112.0° |
| CG | CD | HD2 | 109.5° | 112.0° |
| HG1 | CG | HG2 | 109.4° | 105.7° |
| NE | CD | HD1 | 109.4° | 106.9° |
| NE | CD | HD2 | 109.4° | 106.9° |
| CD | NE | HE1 | 109.5° | 111.1° |
| CD | NE | HE2 | 109.4° | 111.0° |
| CD | NE | HE3 | 109.5° | 111.0° |
| HD1 | CD | HD2 | 109.4° | 109.7° |
| HE1 | NE | HE2 | 109.5° | 107.9° |
| HE1 | NE | HE3 | 109.4° | 107.9° |
| HE2 | NE | HE3 | 109.5° | 107.8° |
| CD1 | CG1 | NB | 112.0° | 109.0° |
| CD1 | CG1 | HG11 | 109.0° | 111.9° |
| CD1 | CG1 | HG12 | 108.8° | 111.2° |
| CG1 | CD1 | NE1 | 112.1° | 111.1° |
| CG1 | CD1 | HD11 | 108.3° | 110.2° |
| CG1 | CD1 | HD12 | 109.0° | 109.1° |
| NB | CG1 | HG11 | 109.0° | 107.2° |
| NB | CG1 | HG12 | 109.2° | 107.5° |
| CG1 | NB | CG2 | 109.5° | 111.6° |
| CG1 | NB | CA | 111.3° | 111.8° |
| CG1 | NB | HB | 108.4° | 107.5° |
| HG11 | CG1 | HG12 | 108.9° | 109.8° |
| NE1 | CD1 | HD11 | 109.2° | 109.0° |
| NE1 | CD1 | HD12 | 109.1° | 110.6° |
| CD1 | NE1 | CD2 | 121.3° | 116.5° |
| CD1 | NE1 | CZ | 118.8° | 121.7° |
| HD11 | CD1 | HD12 | 109.1° | 106.8° |
| CD2 | NE1 | CZ | 118.8° | 121.8° |
| NE1 | CD2 | CG2 | 112.1° | 111.0° |
| NE1 | CD2 | HD21 | 109.1° | 110.6° |
| NE1 | CD2 | HD22 | 109.1° | 109.0° |
| NE1 | CZ | NH1 | 120.8° | 120.0° |
| NE1 | CZ | NH2 | 120.7° | 120.0° |
| CG2 | CD2 | HD21 | 108.3° | 109.1° |
| CG2 | CD2 | HD22 | 109.1° | 110.2° |
| CD2 | CG2 | NB | 111.6° | 109.1° |
| CD2 | CG2 | HG21 | 109.2° | 111.2° |
| CD2 | CG2 | HG22 | 108.9° | 111.9° |
| HD21 | CD2 | HD22 | 109.1° | 106.9° |
| NB | CG2 | HG21 | 109.1° | 107.5° |
| NB | CG2 | HG22 | 108.9° | 107.2° |
| CG2 | NB | CA | 110.9° | 111.8° |
| CG2 | NB | HB | 108.1° | 107.5° |
| HG21 | CG2 | HG22 | 109.1° | 109.8° |
| CA | NB | HB | 108.6° | 106.2° |
| NB | CA | HA1 | 109.4° | 106.7° |
| NB | CA | HA2 | 109.8° | 106.7° |
| HA1 | CA | HA2 | 109.2° | 107.7° |
| NH1 | CZ | NH2 | 118.2° | 120.1° |
| CZ | NH1 | HH11 | 119.6° | 121.4° |
| CZ | NH2 | HH21 | 119.7° | 121.4° |
| CZ | NH2 | HH22 | 120.6° | 121.5° |
| HH21 | NH2 | HH22 | 119.7° | 117.1° |
| OA1 | CB1 | HB11 | 109.5° | 109.5° |
| OA1 | CB1 | HB12 | 109.5° | 109.5° |
| OA1 | CB1 | HB3 | 109.5° | 109.0° |
| HB11 | CB1 | HB12 | 109.4° | 110.1° |
| HB11 | CB1 | HB3 | 109.5° | 109.4° |
| HB12 | CB1 | HB3 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C5 | C6 | H5 | 179.8° | 180.0° |
| C5 | C4 | C3 | OA1 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 0.1° | 0.0° |
| C5 | C4 | C3 | H3 | 179.8° | 179.9° |
| C4 | C5 | C6 | C1 | 0.1° | 0.0° |
| C4 | C5 | C6 | H6 | 179.8° | 180.0° |
| C5 | C4 | OA1 | CB1 | 108.4° | 0.0° |
| C6 | C5 | C4 | C3 | 0.1° | 0.0° |
| C6 | C5 | C4 | OA1 | 179.9° | 180.0° |
| C5 | C6 | C1 | C2 | 0.0° | 0.0° |
| C5 | C6 | C1 | H6 | 179.9° | 180.0° |
| C5 | C6 | C1 | OA | 179.8° | 180.0° |
| H5 | C5 | C4 | C3 | 179.9° | 180.0° |
| H5 | C5 | C4 | OA1 | 0.0° | 0.0° |
| H5 | C5 | C6 | C1 | 179.9° | 180.0° |
| H5 | C5 | C6 | H6 | 0.0° | 0.0° |
| C4 | C3 | C2 | H3 | 179.8° | 179.9° |
| C4 | C3 | C2 | C1 | 0.0° | 0.0° |
| C4 | C3 | C2 | CA | 179.9° | 179.9° |
| C3 | C4 | OA1 | CB1 | 71.6° | 180.0° |
| OA1 | C4 | C3 | C2 | 179.9° | 180.0° |
| OA1 | C4 | C3 | H3 | 0.1° | 0.0° |
| C4 | OA1 | CB1 | HB11 | 55.2° | 44.5° |
| C4 | OA1 | CB1 | HB12 | 64.8° | 165.3° |
| C4 | OA1 | CB1 | HB3 | 175.2° | 75.1° |
| C3 | C2 | C1 | CA | 179.9° | 179.9° |
| C3 | C2 | C1 | C6 | 0.0° | 0.0° |
| C3 | C2 | C1 | OA | 179.8° | 180.0° |
| C3 | C2 | CA | NB | 33.5° | 135.0° |
| C3 | C2 | CA | HA1 | 153.5° | 15.0° |
| C3 | C2 | CA | HA2 | 87.2° | 105.0° |
| H3 | C3 | C2 | C1 | 179.8° | 179.9° |
| H3 | C3 | C2 | CA | 0.1° | 0.1° |
| C2 | C1 | C6 | OA | 179.8° | 180.0° |
| C2 | C1 | C6 | H6 | 179.9° | 180.0° |
| C2 | C1 | OA | CB | 110.1° | 150.0° |
| C1 | C2 | CA | NB | 146.4° | 45.0° |
| C1 | C2 | CA | HA1 | 26.3° | 165.1° |
| C1 | C2 | CA | HA2 | 93.0° | 74.9° |
| CA | C2 | C1 | C6 | 179.9° | 179.9° |
| CA | C2 | C1 | OA | 0.1° | 0.0° |
| C2 | CA | NB | CG1 | 98.6° | 57.0° |
| C2 | CA | NB | CG2 | 139.2° | 177.0° |
| C2 | CA | NB | HA1 | 119.9° | 122.6° |
| C2 | CA | NB | HA2 | 120.3° | 122.5° |
| C2 | CA | NB | HB | 20.6° | 60.0° |
| C2 | CA | HA1 | HA2 | 119.3° | 122.0° |
| C6 | C1 | OA | CB | 70.1° | 30.0° |
| OA | C1 | C6 | H6 | 0.1° | 0.0° |
| C1 | OA | CB | CG | 160.6° | 150.8° |
| C1 | OA | CB | HB1 | 40.7° | 30.0° |
| C1 | OA | CB | HB2 | 79.5° | 88.4° |
| OA | CB | CG | HB1 | 120.2° | 119.4° |
| OA | CB | CG | HB2 | 119.7° | 119.4° |
| OA | CB | HB1 | HB2 | 120.2° | 118.1° |
| OA | CB | CG | CD | 159.9° | 60.6° |
| OA | CB | CG | HG1 | 39.7° | 61.7° |
| OA | CB | CG | HG2 | 79.9° | 177.0° |
| CG | CB | HB1 | HB2 | 120.1° | 122.3° |
| CB | CG | CD | HG1 | 120.0° | 121.7° |
| CB | CG | CD | HG2 | 120.2° | 121.7° |
| CB | CG | HG1 | HG2 | 119.6° | 117.6° |
| CB | CG | CD | NE | 99.3° | 178.1° |
| CB | CG | CD | HD1 | 140.7° | 60.0° |
| CB | CG | CD | HD2 | 20.7° | 63.8° |
| HB1 | CB | CG | CD | 79.9° | 180.0° |
| HB1 | CB | CG | HG1 | 159.9° | 57.7° |
| HB1 | CB | CG | HG2 | 40.3° | 57.6° |
| HB2 | CB | CG | CD | 40.2° | 58.8° |
| HB2 | CB | CG | HG1 | 80.0° | 178.9° |
| HB2 | CB | CG | HG2 | 160.3° | 63.6° |
| CD | CG | HG1 | HG2 | 119.9° | 119.5° |
| CG | CD | NE | HD1 | 120.1° | 121.4° |
| CG | CD | NE | HD2 | 120.1° | 121.3° |
| CG | CD | HD1 | HD2 | 120.1° | 125.0° |
| CG | CD | NE | HE1 | 162.4° | 129.2° |
| CG | CD | NE | HE2 | 77.5° | 9.2° |
| CG | CD | NE | HE3 | 42.4° | 110.7° |
| HG1 | CG | CD | NE | 140.7° | 56.5° |
| HG1 | CG | CD | HD1 | 20.7° | 61.7° |
| HG1 | CG | CD | HD2 | 99.3° | 174.6° |
| HG2 | CG | CD | NE | 20.9° | 60.2° |
| HG2 | CG | CD | HD1 | 99.1° | 178.3° |
| HG2 | CG | CD | HD2 | 140.9° | 58.0° |
| NE | CD | HD1 | HD2 | 119.9° | 115.5° |
| CD | NE | HE1 | HE2 | 120.0° | 121.8° |
| CD | NE | HE1 | HE3 | 120.0° | 121.9° |
| CD | NE | HE2 | HE3 | 120.0° | 121.8° |
| HD1 | CD | NE | HE1 | 77.5° | 109.4° |
| HD1 | CD | NE | HE2 | 42.6° | 130.6° |
| HD1 | CD | NE | HE3 | 162.5° | 10.7° |
| HD2 | CD | NE | HE1 | 42.3° | 7.9° |
| HD2 | CD | NE | HE2 | 162.4° | 112.1° |
| HD2 | CD | NE | HE3 | 77.7° | 128.0° |
| HE1 | NE | HE2 | HE3 | 120.0° | 116.3° |
| CD1 | CG1 | NB | HG11 | 120.6° | 121.3° |
| CD1 | CG1 | NB | HG12 | 120.6° | 120.6° |
| CD1 | CG1 | HG11 | HG12 | 118.6° | 124.0° |
| CG1 | CD1 | NE1 | HD11 | 120.0° | 121.5° |
| CG1 | CD1 | NE1 | HD12 | 120.9° | 121.3° |
| CG1 | CD1 | HD11 | HD12 | 118.6° | 118.4° |
| CG1 | CD1 | NE1 | CD2 | 32.4° | 53.0° |
| CG1 | CD1 | NE1 | CZ | 159.6° | 130.6° |
| CD1 | CG1 | NB | CG2 | 62.1° | 58.3° |
| CD1 | CG1 | NB | CA | 60.9° | 175.7° |
| CD1 | CG1 | NB | HB | 179.8° | 59.5° |
| NB | CG1 | HG11 | HG12 | 119.0° | 116.5° |
| NB | CG1 | CD1 | NE1 | 14.7° | 53.4° |
| NB | CG1 | CD1 | HD11 | 105.8° | 67.4° |
| NB | CG1 | CD1 | HD12 | 135.6° | 175.6° |
| CG1 | NB | CG2 | CD2 | 63.5° | 58.3° |
| CG1 | NB | CG2 | CA | 123.2° | 126.0° |
| CG1 | NB | CG2 | HB | 117.9° | 117.7° |
| CG1 | NB | CG2 | HG21 | 57.2° | 178.9° |
| CG1 | NB | CG2 | HG22 | 176.1° | 63.1° |
| CG1 | NB | CA | HB | 119.2° | 117.0° |
| CG1 | NB | CA | HA1 | 141.5° | 65.6° |
| CG1 | NB | CA | HA2 | 21.7° | 179.5° |
| HG11 | CG1 | CD1 | NE1 | 105.9° | 65.1° |
| HG11 | CG1 | CD1 | HD11 | 133.6° | 174.1° |
| HG11 | CG1 | CD1 | HD12 | 15.0° | 57.1° |
| HG11 | CG1 | NB | CG2 | 58.5° | 63.1° |
| HG11 | CG1 | NB | CA | 178.5° | 63.0° |
| HG11 | CG1 | NB | HB | 59.2° | 179.2° |
| HG12 | CG1 | CD1 | NE1 | 135.4° | 171.7° |
| HG12 | CG1 | CD1 | HD11 | 14.9° | 50.9° |
| HG12 | CG1 | CD1 | HD12 | 103.6° | 66.1° |
| HG12 | CG1 | NB | CG2 | 177.3° | 178.9° |
| HG12 | CG1 | NB | CA | 59.7° | 55.0° |
| HG12 | CG1 | NB | HB | 59.6° | 61.2° |
| NE1 | CD1 | HD11 | HD12 | 119.1° | 119.6° |
| CD1 | NE1 | CD2 | CZ | 168.0° | 176.4° |
| CD1 | NE1 | CD2 | CG2 | 31.0° | 52.9° |
| CD1 | NE1 | CD2 | HD21 | 151.0° | 174.2° |
| CD1 | NE1 | CD2 | HD22 | 89.9° | 68.6° |
| CD1 | NE1 | CZ | NH1 | 9.2° | 30.1° |
| CD1 | NE1 | CZ | NH2 | 177.4° | 150.1° |
| HD11 | CD1 | NE1 | CD2 | 152.4° | 68.6° |
| HD11 | CD1 | NE1 | CZ | 39.6° | 107.9° |
| HD12 | CD1 | NE1 | CD2 | 88.5° | 174.2° |
| HD12 | CD1 | NE1 | CZ | 79.5° | 9.3° |
| NE1 | CD2 | CG2 | HD21 | 120.4° | 122.1° |
| NE1 | CD2 | CG2 | HD22 | 120.9° | 120.8° |
| NE1 | CD2 | HD21 | HD22 | 119.1° | 118.5° |
| NE1 | CD2 | CG2 | NB | 17.3° | 53.4° |
| NE1 | CD2 | CG2 | HG21 | 103.3° | 171.7° |
| NE1 | CD2 | CG2 | HG22 | 137.7° | 65.1° |
| CD2 | NE1 | CZ | NH1 | 177.5° | 146.2° |
| CD2 | NE1 | CZ | NH2 | 9.2° | 33.7° |
| CZ | NE1 | CD2 | CG2 | 161.0° | 130.6° |
| CZ | NE1 | CD2 | HD21 | 41.1° | 9.4° |
| CZ | NE1 | CD2 | HD22 | 78.0° | 107.8° |
| NE1 | CZ | NH1 | NH2 | 173.5° | 179.9° |
| NE1 | CZ | NH1 | HH11 | 179.9° | 180.0° |
| NE1 | CZ | NH2 | HH21 | 179.8° | 180.0° |
| NE1 | CZ | NH2 | HH22 | 0.3° | 0.3° |
| CG2 | CD2 | HD21 | HD22 | 118.7° | 119.1° |
| CD2 | CG2 | NB | HG21 | 120.7° | 120.7° |
| CD2 | CG2 | NB | HG22 | 120.3° | 121.4° |
| CD2 | CG2 | HG21 | HG22 | 118.9° | 124.4° |
| CD2 | CG2 | NB | CA | 59.6° | 175.7° |
| CD2 | CG2 | NB | HB | 178.6° | 59.4° |
| HD21 | CD2 | CG2 | NB | 103.0° | 175.5° |
| HD21 | CD2 | CG2 | HG21 | 136.3° | 66.1° |
| HD21 | CD2 | CG2 | HG22 | 17.3° | 57.0° |
| HD22 | CD2 | CG2 | NB | 138.3° | 67.5° |
| HD22 | CD2 | CG2 | HG21 | 17.6° | 50.9° |
| HD22 | CD2 | CG2 | HG22 | 101.4° | 174.1° |
| NB | CG2 | HG21 | HG22 | 118.9° | 116.3° |
| CG2 | NB | CA | HB | 118.7° | 117.0° |
| CG2 | NB | CA | HA1 | 19.3° | 60.4° |
| CG2 | NB | CA | HA2 | 100.4° | 54.5° |
| HG21 | CG2 | NB | CA | 179.7° | 55.0° |
| HG21 | CG2 | NB | HB | 60.7° | 61.2° |
| HG22 | CG2 | NB | CA | 60.7° | 62.9° |
| HG22 | CG2 | NB | HB | 58.3° | 179.1° |
| NB | CA | HA1 | HA2 | 120.1° | 114.2° |
| HB | NB | CA | HA1 | 99.3° | 177.4° |
| HB | NB | CA | HA2 | 140.9° | 62.5° |
| NH1 | CZ | NH2 | HH21 | 6.3° | 0.1° |
| NH1 | CZ | NH2 | HH22 | 173.8° | 179.8° |
| NH2 | CZ | NH1 | HH11 | 6.4° | 0.1° |
| CZ | NH2 | HH21 | HH22 | 179.9° | 179.8° |
| OA1 | CB1 | HB11 | HB12 | 120.0° | 120.4° |
| OA1 | CB1 | HB11 | HB3 | 120.0° | 119.4° |
| OA1 | CB1 | HB12 | HB3 | 120.0° | 119.4° |
| HB11 | CB1 | HB12 | HB3 | 120.0° | 120.2° |
