PMZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S5 | C5 | sing | 1.76Å | 1.77Å | |
| S5 | C7 | sing | 1.76Å | 1.76Å | |
| N1 | C6 | sing | 1.39Å | 1.37Å | |
| N1 | C12 | sing | 1.39Å | 1.36Å | |
| N1 | CA1 | sing | 1.46Å | 1.48Å | |
| C1 | C2 | doub | 1.40Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | C3 | sing | 1.40Å | 1.39Å | Aromatic |
| C2 | CA2 | sing | 1.47Å | 1.50Å | |
| C3 | C4 | doub | 1.37Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.07Å | |
| C5 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
| C7 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.07Å | |
| CA1 | CB1 | sing | 1.53Å | 1.57Å | |
| CA1 | HA11 | sing | 1.09Å | 1.07Å | |
| CA1 | HA12 | sing | 1.09Å | 1.07Å | |
| CB1 | CG | sing | 1.53Å | 1.57Å | |
| CB1 | HB11 | sing | 1.09Å | 1.08Å | |
| CB1 | HB12 | sing | 1.09Å | 1.07Å | |
| CG | ND | sing | 1.47Å | 1.49Å | |
| CG | HG1 | sing | 1.09Å | 1.08Å | |
| CG | HG2 | sing | 1.09Å | 1.07Å | |
| ND | CE1 | sing | 1.47Å | 1.49Å | |
| ND | CE2 | sing | 1.47Å | 1.50Å | |
| CE1 | HE11 | sing | 1.09Å | 1.08Å | |
| CE1 | HE12 | sing | 1.09Å | 1.08Å | |
| CE1 | HE13 | sing | 1.09Å | 1.08Å | |
| CE2 | HE21 | sing | 1.09Å | 1.08Å | |
| CE2 | HE22 | sing | 1.09Å | 1.08Å | |
| CE2 | HE23 | sing | 1.09Å | 1.08Å | |
| CA2 | CB2 | sing | 1.51Å | 1.51Å | |
| CA2 | OB3 | doub | 1.21Å | 1.22Å | |
| CB2 | HB21 | sing | 1.09Å | 1.08Å | |
| CB2 | HB22 | sing | 1.09Å | 1.08Å | |
| CB2 | HB23 | sing | 1.09Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | S5 | C7 | 91.8° | 101.7° |
| S5 | C5 | C4 | 119.6° | 118.6° |
| S5 | C5 | C6 | 120.2° | 121.7° |
| S5 | C7 | C8 | 120.1° | 118.8° |
| S5 | C7 | C12 | 119.9° | 121.8° |
| C6 | N1 | C12 | 110.8° | 123.1° |
| C6 | N1 | CA1 | 120.2° | 118.5° |
| N1 | C6 | C1 | 121.2° | 118.6° |
| N1 | C6 | C5 | 119.3° | 121.5° |
| C12 | N1 | CA1 | 119.3° | 118.4° |
| N1 | C12 | C7 | 119.9° | 121.7° |
| N1 | C12 | C11 | 120.2° | 118.6° |
| N1 | CA1 | CB1 | 117.1° | 109.5° |
| N1 | CA1 | HA11 | 108.2° | 109.4° |
| N1 | CA1 | HA12 | 107.6° | 109.5° |
| C2 | C1 | C6 | 119.8° | 120.2° |
| C2 | C1 | H1 | 120.0° | 119.9° |
| C1 | C2 | C3 | 120.2° | 119.6° |
| C1 | C2 | CA2 | 120.3° | 120.2° |
| C6 | C1 | H1 | 120.2° | 119.9° |
| C1 | C6 | C5 | 119.5° | 119.9° |
| C3 | C2 | CA2 | 119.5° | 120.2° |
| C2 | C3 | C4 | 119.9° | 119.9° |
| C2 | C3 | H3 | 120.0° | 120.1° |
| C2 | CA2 | CB2 | 121.9° | 120.0° |
| C2 | CA2 | OB3 | 119.4° | 120.0° |
| C4 | C3 | H3 | 120.1° | 120.0° |
| C3 | C4 | C5 | 120.3° | 120.6° |
| C3 | C4 | H4 | 119.8° | 119.7° |
| C5 | C4 | H4 | 119.9° | 119.7° |
| C4 | C5 | C6 | 120.2° | 119.7° |
| C8 | C7 | C12 | 120.0° | 119.4° |
| C7 | C8 | C9 | 119.9° | 120.5° |
| C7 | C8 | H8 | 120.1° | 119.8° |
| C7 | C12 | C11 | 119.9° | 119.8° |
| C9 | C8 | H8 | 120.0° | 119.7° |
| C8 | C9 | C10 | 119.9° | 120.0° |
| C8 | C9 | H9 | 120.0° | 120.0° |
| C10 | C9 | H9 | 120.1° | 120.0° |
| C9 | C10 | C11 | 119.9° | 120.0° |
| C9 | C10 | H10 | 120.0° | 120.0° |
| C11 | C10 | H10 | 120.0° | 120.1° |
| C10 | C11 | C12 | 120.4° | 120.4° |
| C10 | C11 | H11 | 120.1° | 119.8° |
| C12 | C11 | H11 | 119.5° | 119.8° |
| CB1 | CA1 | HA11 | 107.6° | 109.5° |
| CB1 | CA1 | HA12 | 108.0° | 109.5° |
| CA1 | CB1 | CG | 113.5° | 109.5° |
| CA1 | CB1 | HB11 | 108.0° | 109.5° |
| CA1 | CB1 | HB12 | 109.3° | 109.4° |
| HA11 | CA1 | HA12 | 108.0° | 109.4° |
| CG | CB1 | HB11 | 108.5° | 109.5° |
| CG | CB1 | HB12 | 109.1° | 109.4° |
| CB1 | CG | ND | 117.7° | 109.5° |
| CB1 | CG | HG1 | 107.7° | 109.5° |
| CB1 | CG | HG2 | 108.1° | 109.5° |
| HB11 | CB1 | HB12 | 108.3° | 109.5° |
| ND | CG | HG1 | 107.2° | 109.5° |
| ND | CG | HG2 | 108.1° | 109.4° |
| CG | ND | CE1 | 111.5° | 106.8° |
| CG | ND | CE2 | 110.6° | 106.7° |
| HG1 | CG | HG2 | 107.8° | 109.5° |
| CE1 | ND | CE2 | 111.7° | 106.7° |
| ND | CE1 | HE11 | 109.6° | 109.6° |
| ND | CE1 | HE12 | 109.6° | 109.4° |
| ND | CE1 | HE13 | 109.1° | 109.5° |
| ND | CE2 | HE21 | 109.8° | 109.5° |
| ND | CE2 | HE22 | 109.9° | 109.5° |
| ND | CE2 | HE23 | 109.3° | 109.5° |
| HE11 | CE1 | HE12 | 109.7° | 109.4° |
| HE11 | CE1 | HE13 | 109.4° | 109.5° |
| HE12 | CE1 | HE13 | 109.5° | 109.5° |
| HE21 | CE2 | HE22 | 109.3° | 109.4° |
| HE21 | CE2 | HE23 | 109.1° | 109.4° |
| HE22 | CE2 | HE23 | 109.4° | 109.4° |
| CB2 | CA2 | OB3 | 118.6° | 120.0° |
| CA2 | CB2 | HB21 | 109.6° | 109.5° |
| CA2 | CB2 | HB22 | 108.9° | 109.5° |
| CA2 | CB2 | HB23 | 109.4° | 109.5° |
| HB21 | CB2 | HB22 | 109.6° | 109.5° |
| HB21 | CB2 | HB23 | 109.7° | 109.5° |
| HB22 | CB2 | HB23 | 109.6° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S5 | C5 | C6 | N1 | 0.7° | 0.5° |
| S5 | C5 | C6 | C1 | 179.7° | 179.7° |
| S5 | C5 | C4 | C3 | 179.7° | 180.0° |
| S5 | C5 | C4 | C6 | 179.7° | 179.7° |
| S5 | C5 | C4 | H4 | 0.5° | 0.1° |
| C5 | S5 | C7 | C8 | 140.3° | 160.4° |
| C5 | S5 | C7 | C12 | 39.9° | 19.5° |
| S5 | C7 | C12 | N1 | 0.3° | 0.3° |
| C7 | S5 | C5 | C4 | 140.3° | 160.4° |
| C7 | S5 | C5 | C6 | 39.5° | 19.4° |
| S5 | C7 | C8 | C12 | 179.7° | 179.9° |
| S5 | C7 | C8 | C9 | 179.8° | 179.9° |
| S5 | C7 | C8 | H8 | 0.5° | 0.2° |
| S5 | C7 | C12 | C11 | 179.5° | 179.8° |
| C6 | N1 | C12 | CA1 | 146.1° | 179.7° |
| N1 | C6 | C1 | C2 | 179.6° | 179.7° |
| N1 | C6 | C1 | C5 | 179.5° | 179.2° |
| N1 | C6 | C1 | H1 | 0.5° | 0.5° |
| N1 | C6 | C5 | C4 | 179.5° | 179.8° |
| C6 | N1 | C12 | C7 | 52.0° | 27.0° |
| C6 | N1 | C12 | C11 | 128.2° | 153.1° |
| C6 | N1 | CA1 | CB1 | 67.0° | 89.7° |
| C6 | N1 | CA1 | HA11 | 171.2° | 30.3° |
| C6 | N1 | CA1 | HA12 | 54.7° | 150.3° |
| C12 | N1 | C6 | C1 | 128.1° | 153.7° |
| C12 | N1 | C6 | C5 | 52.4° | 27.1° |
| N1 | C12 | C7 | C8 | 180.0° | 179.9° |
| N1 | C12 | C7 | C11 | 179.8° | 180.0° |
| N1 | C12 | C11 | C10 | 180.0° | 179.9° |
| N1 | C12 | C11 | H11 | 0.4° | 0.2° |
| C12 | N1 | CA1 | CB1 | 75.8° | 90.0° |
| C12 | N1 | CA1 | HA11 | 46.0° | 150.0° |
| C12 | N1 | CA1 | HA12 | 162.4° | 30.0° |
| CA1 | N1 | C6 | C1 | 17.6° | 25.9° |
| CA1 | N1 | C6 | C5 | 161.9° | 153.3° |
| CA1 | N1 | C12 | C7 | 162.0° | 153.4° |
| CA1 | N1 | C12 | C11 | 17.8° | 26.6° |
| N1 | CA1 | CB1 | HA11 | 122.1° | 120.0° |
| N1 | CA1 | CB1 | HA12 | 121.5° | 120.0° |
| N1 | CA1 | HA11 | HA12 | 116.2° | 120.0° |
| N1 | CA1 | CB1 | CG | 115.4° | 179.9° |
| N1 | CA1 | CB1 | HB11 | 124.2° | 60.0° |
| N1 | CA1 | CB1 | HB12 | 6.6° | 60.0° |
| C2 | C1 | C6 | H1 | 179.8° | 179.8° |
| C1 | C2 | C3 | CA2 | 179.8° | 179.9° |
| C1 | C2 | C3 | C4 | 0.2° | 0.2° |
| C1 | C2 | C3 | H3 | 180.0° | 179.9° |
| C2 | C1 | C6 | C5 | 0.1° | 0.4° |
| C1 | C2 | CA2 | CB2 | 14.1° | 180.0° |
| C1 | C2 | CA2 | OB3 | 169.2° | 0.1° |
| C6 | C1 | C2 | C3 | 0.2° | 0.1° |
| C6 | C1 | C2 | CA2 | 179.6° | 179.8° |
| C1 | C6 | C5 | C4 | 0.0° | 0.6° |
| H1 | C1 | C2 | C3 | 179.9° | 179.9° |
| H1 | C1 | C2 | CA2 | 0.2° | 0.0° |
| H1 | C1 | C6 | C5 | 179.9° | 179.7° |
| C2 | C3 | C4 | H3 | 179.8° | 179.9° |
| C2 | C3 | C4 | C5 | 0.1° | 0.1° |
| C2 | C3 | C4 | H4 | 179.9° | 180.0° |
| C3 | C2 | CA2 | CB2 | 165.7° | 0.1° |
| C3 | C2 | CA2 | OB3 | 10.9° | 180.0° |
| CA2 | C2 | C3 | C4 | 179.6° | 179.9° |
| CA2 | C2 | C3 | H3 | 0.2° | 0.0° |
| C2 | CA2 | CB2 | OB3 | 176.7° | 180.0° |
| C2 | CA2 | CB2 | HB21 | 169.6° | 180.0° |
| C2 | CA2 | CB2 | HB22 | 70.6° | 59.9° |
| C2 | CA2 | CB2 | HB23 | 49.3° | 60.0° |
| C3 | C4 | C5 | H4 | 179.8° | 180.0° |
| C3 | C4 | C5 | C6 | 0.0° | 0.3° |
| H3 | C3 | C4 | C5 | 179.9° | 180.0° |
| H3 | C3 | C4 | H4 | 0.3° | 0.1° |
| H4 | C4 | C5 | C6 | 179.8° | 179.7° |
| C7 | C8 | C9 | H8 | 179.8° | 180.0° |
| C7 | C8 | C9 | C10 | 0.2° | 0.1° |
| C7 | C8 | C9 | H9 | 180.0° | 179.8° |
| C8 | C7 | C12 | C11 | 0.2° | 0.1° |
| C12 | C7 | C8 | C9 | 0.0° | 0.0° |
| C12 | C7 | C8 | H8 | 179.8° | 180.0° |
| C7 | C12 | C11 | C10 | 0.2° | 0.1° |
| C7 | C12 | C11 | H11 | 179.4° | 179.8° |
| C8 | C9 | C10 | H9 | 179.8° | 179.9° |
| C8 | C9 | C10 | C11 | 0.2° | 0.1° |
| C8 | C9 | C10 | H10 | 180.0° | 179.9° |
| H8 | C8 | C9 | C10 | 180.0° | 180.0° |
| H8 | C8 | C9 | H9 | 0.2° | 0.1° |
| C9 | C10 | C11 | H10 | 179.9° | 179.9° |
| C9 | C10 | C11 | C12 | 0.1° | 0.0° |
| C9 | C10 | C11 | H11 | 179.6° | 179.9° |
| H9 | C9 | C10 | C11 | 180.0° | 179.9° |
| H9 | C9 | C10 | H10 | 0.2° | 0.2° |
| C10 | C11 | C12 | H11 | 179.6° | 179.9° |
| H10 | C10 | C11 | C12 | 179.8° | 180.0° |
| H10 | C10 | C11 | H11 | 0.6° | 0.0° |
| CB1 | CA1 | HA11 | HA12 | 116.4° | 120.0° |
| CA1 | CB1 | CG | HB11 | 120.1° | 120.0° |
| CA1 | CB1 | CG | HB12 | 122.1° | 119.9° |
| CA1 | CB1 | HB11 | HB12 | 118.2° | 120.0° |
| CA1 | CB1 | CG | ND | 170.7° | 180.0° |
| CA1 | CB1 | CG | HG1 | 49.5° | 59.9° |
| CA1 | CB1 | CG | HG2 | 66.6° | 60.1° |
| HA11 | CA1 | CB1 | CG | 6.6° | 60.0° |
| HA11 | CA1 | CB1 | HB11 | 113.8° | 180.0° |
| HA11 | CA1 | CB1 | HB12 | 128.6° | 59.9° |
| HA12 | CA1 | CB1 | CG | 123.1° | 60.0° |
| HA12 | CA1 | CB1 | HB11 | 2.6° | 60.0° |
| HA12 | CA1 | CB1 | HB12 | 114.9° | 179.9° |
| CG | CB1 | HB11 | HB12 | 118.3° | 120.0° |
| CB1 | CG | ND | HG1 | 121.4° | 120.1° |
| CB1 | CG | ND | HG2 | 122.7° | 120.0° |
| CB1 | CG | HG1 | HG2 | 116.4° | 120.0° |
| CB1 | CG | ND | CE1 | 32.0° | 180.0° |
| CB1 | CG | ND | CE2 | 156.9° | 66.3° |
| HB11 | CB1 | CG | ND | 69.1° | 60.0° |
| HB11 | CB1 | CG | HG1 | 169.7° | 180.0° |
| HB11 | CB1 | CG | HG2 | 53.5° | 59.9° |
| HB12 | CB1 | CG | ND | 48.7° | 60.1° |
| HB12 | CB1 | CG | HG1 | 72.5° | 60.0° |
| HB12 | CB1 | CG | HG2 | 171.3° | 180.0° |
| ND | CG | HG1 | HG2 | 116.1° | 119.9° |
| CG | ND | CE1 | CE2 | 124.3° | 113.8° |
| CG | ND | CE1 | HE11 | 149.1° | 180.0° |
| CG | ND | CE1 | HE12 | 90.5° | 60.0° |
| CG | ND | CE1 | HE13 | 29.4° | 60.0° |
| CG | ND | CE2 | HE21 | 80.5° | 66.2° |
| CG | ND | CE2 | HE22 | 159.1° | 173.8° |
| CG | ND | CE2 | HE23 | 39.2° | 53.8° |
| HG1 | CG | ND | CE1 | 89.4° | 60.0° |
| HG1 | CG | ND | CE2 | 35.5° | 53.8° |
| HG2 | CG | ND | CE1 | 154.7° | 60.0° |
| HG2 | CG | ND | CE2 | 80.4° | 173.8° |
| ND | CE1 | HE11 | HE12 | 120.3° | 120.0° |
| ND | CE1 | HE11 | HE13 | 119.5° | 120.1° |
| ND | CE1 | HE12 | HE13 | 119.6° | 120.0° |
| CE1 | ND | CE2 | HE21 | 154.7° | 180.0° |
| CE1 | ND | CE2 | HE22 | 34.4° | 60.0° |
| CE1 | ND | CE2 | HE23 | 85.6° | 60.1° |
| CE2 | ND | CE1 | HE11 | 24.8° | 66.2° |
| CE2 | ND | CE1 | HE12 | 145.3° | 173.8° |
| CE2 | ND | CE1 | HE13 | 94.8° | 53.8° |
| ND | CE2 | HE21 | HE22 | 120.7° | 120.1° |
| ND | CE2 | HE21 | HE23 | 119.8° | 120.0° |
| ND | CE2 | HE22 | HE23 | 119.9° | 120.0° |
| HE11 | CE1 | HE12 | HE13 | 120.0° | 120.0° |
| HE21 | CE2 | HE22 | HE23 | 119.4° | 119.9° |
| CA2 | CB2 | HB21 | HB22 | 119.4° | 120.0° |
| CA2 | CB2 | HB21 | HB23 | 120.2° | 120.0° |
| CA2 | CB2 | HB22 | HB23 | 119.7° | 120.0° |
| OB3 | CA2 | CB2 | HB21 | 13.7° | 0.0° |
| OB3 | CA2 | CB2 | HB22 | 106.1° | 120.0° |
| OB3 | CA2 | CB2 | HB23 | 134.0° | 120.0° |
| HB21 | CB2 | HB22 | HB23 | 120.4° | 120.0° |
