CCZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OP2 | P | sing | 1.61Å | 1.45Å | |
| C8 | P | sing | 1.82Å | 1.88Å | |
| P | OP3 | sing | 1.61Å | 1.51Å | |
| P | OP1 | doub | 1.48Å | 1.52Å | |
| C2 | C1 | sing | 1.48Å | 1.40Å | |
| N1 | C1 | doub | 1.30Å | 1.34Å | |
| C1 | N2 | sing | 1.38Å | 1.33Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C3 | C2 | doub | 1.39Å | 1.38Å | Aromatic |
| C2 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| N2 | HN2A | sing | 0.97Å | 1.00Å | |
| C4 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | doub | 1.38Å | 1.37Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | C5 | sing | 1.51Å | 1.53Å | |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.41Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C02 | C01 | doub | 1.39Å | 1.39Å | Aromatic |
| C01 | OP2 | sing | 1.36Å | 1.34Å | |
| C01 | C06 | sing | 1.39Å | 1.40Å | Aromatic |
| C03 | C02 | sing | 1.38Å | 1.40Å | Aromatic |
| C02 | H02 | sing | 1.08Å | 1.08Å | |
| C03 | C04 | doub | 1.38Å | 1.42Å | Aromatic |
| C03 | H03 | sing | 1.08Å | 1.08Å | |
| C04 | C05 | sing | 1.38Å | 1.42Å | Aromatic |
| C04 | H04 | sing | 1.08Å | 1.08Å | |
| C05 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
| C05 | H05 | sing | 1.08Å | 1.08Å | |
| C06 | H06 | sing | 1.08Å | 1.08Å | |
| OP3 | HOP3 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OP2 | P | C8 | 110.5° | 109.5° |
| OP2 | P | OP3 | 98.6° | 109.5° |
| OP2 | P | OP1 | 118.6° | 109.4° |
| P | OP2 | C01 | 120.6° | 114.0° |
| C8 | P | OP3 | 107.5° | 109.5° |
| C8 | P | OP1 | 111.4° | 109.5° |
| P | C8 | C5 | 121.2° | 109.4° |
| P | C8 | H8 | 105.7° | 109.5° |
| P | C8 | H8A | 105.8° | 109.5° |
| OP3 | P | OP1 | 109.0° | 109.5° |
| P | OP3 | HOP3 | 109.5° | 114.0° |
| C2 | C1 | N1 | 121.1° | 120.0° |
| C2 | C1 | N2 | 122.9° | 120.0° |
| C1 | C2 | C3 | 120.0° | 120.1° |
| C1 | C2 | C7 | 123.1° | 120.1° |
| N1 | C1 | N2 | 115.9° | 120.0° |
| C1 | N1 | HN1 | 112.0° | 120.0° |
| C1 | N2 | HN2 | 120.0° | 119.9° |
| C1 | N2 | HN2A | 120.0° | 120.0° |
| C3 | C2 | C7 | 116.8° | 119.8° |
| C2 | C3 | C4 | 121.1° | 119.9° |
| C2 | C3 | H3 | 119.4° | 120.1° |
| C2 | C7 | C6 | 122.8° | 119.9° |
| C2 | C7 | H7 | 118.6° | 120.1° |
| HN2 | N2 | HN2A | 120.0° | 120.0° |
| C4 | C3 | H3 | 119.4° | 120.0° |
| C3 | C4 | C5 | 121.1° | 120.1° |
| C3 | C4 | H4 | 119.4° | 119.9° |
| C5 | C4 | H4 | 119.4° | 119.9° |
| C4 | C5 | C8 | 114.8° | 119.9° |
| C4 | C5 | C6 | 120.2° | 120.2° |
| C8 | C5 | C6 | 125.0° | 119.9° |
| C5 | C8 | H8 | 105.7° | 109.5° |
| C5 | C8 | H8A | 105.7° | 109.4° |
| C5 | C6 | C7 | 117.9° | 120.2° |
| C5 | C6 | H6 | 121.0° | 119.9° |
| C7 | C6 | H6 | 121.0° | 119.9° |
| C6 | C7 | H7 | 118.6° | 120.0° |
| H8 | C8 | H8A | 112.9° | 109.5° |
| C02 | C01 | OP2 | 116.0° | 120.0° |
| C02 | C01 | C06 | 123.0° | 119.9° |
| C01 | C02 | C03 | 120.0° | 119.9° |
| C01 | C02 | H02 | 120.0° | 120.0° |
| OP2 | C01 | C06 | 120.9° | 120.1° |
| C01 | C06 | C05 | 117.5° | 119.9° |
| C01 | C06 | H06 | 121.2° | 120.0° |
| C03 | C02 | H02 | 120.0° | 120.1° |
| C02 | C03 | C04 | 117.8° | 120.1° |
| C02 | C03 | H03 | 121.1° | 119.9° |
| C04 | C03 | H03 | 121.1° | 120.0° |
| C03 | C04 | C05 | 121.4° | 120.1° |
| C03 | C04 | H04 | 119.3° | 120.0° |
| C05 | C04 | H04 | 119.3° | 120.0° |
| C04 | C05 | C06 | 120.1° | 120.1° |
| C04 | C05 | H05 | 119.9° | 120.0° |
| C06 | C05 | H05 | 120.0° | 119.9° |
| C05 | C06 | H06 | 121.2° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OP2 | P | C8 | OP3 | 106.6° | 120.0° |
| OP2 | P | C8 | OP1 | 134.1° | 119.9° |
| OP2 | P | OP3 | OP1 | 124.3° | 120.0° |
| OP2 | P | C8 | C5 | 176.6° | 175.0° |
| OP2 | P | C8 | H8 | 63.5° | 55.0° |
| OP2 | P | C8 | H8A | 56.6° | 65.1° |
| P | OP2 | C01 | C02 | 99.3° | 89.7° |
| P | OP2 | C01 | C06 | 79.6° | 89.9° |
| OP2 | P | OP3 | HOP3 | 124.3° | 60.0° |
| C8 | P | OP3 | OP1 | 120.9° | 120.0° |
| P | C8 | C5 | C4 | 141.9° | 90.1° |
| P | C8 | C5 | H8 | 120.0° | 120.1° |
| P | C8 | C5 | H8A | 120.0° | 119.9° |
| P | C8 | C5 | C6 | 41.2° | 90.0° |
| P | C8 | H8 | H8A | 115.2° | 120.1° |
| C8 | P | OP2 | C01 | 101.4° | 175.0° |
| C8 | P | OP3 | HOP3 | 120.9° | 60.0° |
| OP3 | P | C8 | C5 | 70.0° | 65.0° |
| OP3 | P | C8 | H8 | 170.0° | 175.0° |
| OP3 | P | C8 | H8A | 50.0° | 54.9° |
| OP3 | P | OP2 | C01 | 146.2° | 65.0° |
| OP1 | P | C8 | C5 | 49.3° | 55.1° |
| OP1 | P | C8 | H8 | 70.7° | 65.0° |
| OP1 | P | C8 | H8A | 169.3° | 175.0° |
| OP1 | P | OP2 | C01 | 29.0° | 55.0° |
| OP1 | P | OP3 | HOP3 | 0.0° | 179.9° |
| C2 | C1 | N1 | N2 | 177.0° | 180.0° |
| C2 | C1 | N1 | HN1 | 177.0° | 180.0° |
| C1 | C2 | C3 | C7 | 177.5° | 179.7° |
| C2 | C1 | N2 | HN2 | 176.9° | 180.0° |
| C2 | C1 | N2 | HN2A | 3.1° | 0.0° |
| C1 | C2 | C3 | C4 | 178.4° | 180.0° |
| C1 | C2 | C3 | H3 | 1.6° | 0.0° |
| C1 | C2 | C7 | C6 | 178.3° | 179.7° |
| C1 | C2 | C7 | H7 | 1.7° | 0.0° |
| N1 | C1 | C2 | C3 | 1.4° | 179.8° |
| N1 | C1 | C2 | C7 | 178.7° | 0.0° |
| N1 | C1 | N2 | HN2 | 0.0° | 0.0° |
| N1 | C1 | N2 | HN2A | 180.0° | 180.0° |
| N2 | C1 | N1 | HN1 | 0.0° | 0.0° |
| N2 | C1 | C2 | C3 | 178.1° | 0.2° |
| N2 | C1 | C2 | C7 | 4.5° | 180.0° |
| C1 | N2 | HN2 | HN2A | 180.0° | 179.9° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.4° | 0.1° |
| C2 | C3 | C4 | H4 | 179.5° | 180.0° |
| C3 | C2 | C7 | C6 | 0.9° | 0.5° |
| C3 | C2 | C7 | H7 | 179.1° | 179.7° |
| C7 | C2 | C3 | C4 | 0.9° | 0.3° |
| C7 | C2 | C3 | H3 | 179.1° | 179.8° |
| C2 | C7 | C6 | C5 | 0.3° | 0.6° |
| C2 | C7 | C6 | H7 | 180.0° | 179.7° |
| C2 | C7 | C6 | H6 | 179.7° | 179.7° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C8 | 175.3° | 180.0° |
| C3 | C4 | C5 | C6 | 1.7° | 0.1° |
| H3 | C3 | C4 | C5 | 179.6° | 180.0° |
| H3 | C3 | C4 | H4 | 0.4° | 0.1° |
| C4 | C5 | C8 | C6 | 176.9° | 179.9° |
| C4 | C5 | C6 | C7 | 1.6° | 0.4° |
| C4 | C5 | C6 | H6 | 178.4° | 179.9° |
| C4 | C5 | C8 | H8 | 21.9° | 30.0° |
| C4 | C5 | C8 | H8A | 98.1° | 150.0° |
| H4 | C4 | C5 | C8 | 4.7° | 0.1° |
| H4 | C4 | C5 | C6 | 178.3° | 180.0° |
| C8 | C5 | C6 | C7 | 175.1° | 179.7° |
| C8 | C5 | C6 | H6 | 4.9° | 0.0° |
| C5 | C8 | H8 | H8A | 115.2° | 119.9° |
| C5 | C6 | C7 | H6 | 180.0° | 179.7° |
| C5 | C6 | C7 | H7 | 179.7° | 179.7° |
| C6 | C5 | C8 | H8 | 161.2° | 149.9° |
| C6 | C5 | C8 | H8A | 78.8° | 29.9° |
| H6 | C6 | C7 | H7 | 0.3° | 0.0° |
| C02 | C01 | OP2 | C06 | 178.9° | 179.6° |
| C01 | C02 | C03 | H02 | 180.0° | 179.9° |
| C01 | C02 | C03 | C04 | 2.4° | 0.0° |
| C01 | C02 | C03 | H03 | 177.6° | 179.9° |
| C02 | C01 | C06 | C05 | 3.4° | 0.7° |
| C02 | C01 | C06 | H06 | 176.6° | 179.7° |
| OP2 | C01 | C02 | C03 | 177.9° | 180.0° |
| OP2 | C01 | C02 | H02 | 2.1° | 0.1° |
| OP2 | C01 | C06 | C05 | 177.7° | 179.7° |
| OP2 | C01 | C06 | H06 | 2.3° | 0.1° |
| C06 | C01 | C02 | C03 | 3.2° | 0.3° |
| C06 | C01 | C02 | H02 | 176.8° | 179.7° |
| C01 | C06 | C05 | C04 | 2.9° | 0.6° |
| C01 | C06 | C05 | H06 | 180.0° | 179.6° |
| C01 | C06 | C05 | H05 | 177.1° | 179.7° |
| C02 | C03 | C04 | H03 | 180.0° | 179.9° |
| C02 | C03 | C04 | C05 | 2.1° | 0.0° |
| C02 | C03 | C04 | H04 | 177.9° | 180.0° |
| H02 | C02 | C03 | C04 | 177.6° | 179.9° |
| H02 | C02 | C03 | H03 | 2.4° | 0.0° |
| C03 | C04 | C05 | H04 | 180.0° | 180.0° |
| C03 | C04 | C05 | C06 | 2.4° | 0.3° |
| C03 | C04 | C05 | H05 | 177.6° | 180.0° |
| H03 | C03 | C04 | C05 | 177.9° | 180.0° |
| H03 | C03 | C04 | H04 | 2.1° | 0.0° |
| C04 | C05 | C06 | H05 | 180.0° | 179.7° |
| C04 | C05 | C06 | H06 | 177.1° | 179.7° |
| H04 | C04 | C05 | C06 | 177.6° | 179.7° |
| H04 | C04 | C05 | H05 | 2.4° | 0.0° |
| H05 | C05 | C06 | H06 | 2.9° | 0.0° |
