XP6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | P | doub | 1.48Å | 1.51Å | |
| O1 | P | sing | 1.61Å | 1.49Å | |
| P | O2 | sing | 1.61Å | 1.51Å | |
| P | O4 | sing | 1.61Å | 1.60Å | |
| C6 | C5 | doub | 1.39Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.37Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | O4 | sing | 1.36Å | 1.39Å | |
| C4 | C9 | doub | 1.40Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.41Å | 1.40Å | Aromatic |
| C8 | N1 | sing | 1.38Å | 1.36Å | Aromatic |
| C9 | C3 | sing | 1.46Å | 1.42Å | Aromatic |
| N1 | C2 | sing | 1.37Å | 1.35Å | Aromatic |
| C3 | C2 | doub | 1.34Å | 1.36Å | Aromatic |
| C3 | CB | sing | 1.51Å | 1.51Å | |
| CB | CA | sing | 1.53Å | 1.54Å | |
| CA | N | sing | 1.47Å | 1.48Å | |
| N | H3 | sing | 1.01Å | 1.00Å | |
| N | HN1 | sing | 1.01Å | 1.00Å | |
| CA | HA1 | sing | 1.09Å | 1.10Å | |
| CA | HA2 | sing | 1.09Å | 1.10Å | |
| CB | HB2 | sing | 1.09Å | 1.10Å | |
| CB | HB1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| O1 | H4 | sing | 0.97Å | 0.95Å | |
| O2 | H8 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | P | O1 | 110.1° | 109.5° |
| O3 | P | O2 | 111.2° | 109.5° |
| O3 | P | O4 | 109.5° | 109.5° |
| O1 | P | O2 | 115.2° | 109.4° |
| O1 | P | O4 | 103.5° | 109.5° |
| P | O1 | H4 | 109.5° | 114.0° |
| O2 | P | O4 | 107.0° | 109.5° |
| P | O2 | H8 | 109.5° | 114.0° |
| P | O4 | C4 | 122.7° | 114.0° |
| C5 | C6 | C7 | 123.1° | 120.8° |
| C6 | C5 | C4 | 117.8° | 120.3° |
| C6 | C5 | H5 | 121.1° | 119.9° |
| C5 | C6 | H6 | 118.5° | 119.6° |
| C6 | C7 | C8 | 117.2° | 120.0° |
| C7 | C6 | H6 | 118.5° | 119.6° |
| C6 | C7 | H7 | 121.4° | 120.0° |
| C5 | C4 | O4 | 123.2° | 120.2° |
| C5 | C4 | C9 | 122.5° | 119.5° |
| C4 | C5 | H5 | 121.1° | 119.8° |
| C7 | C8 | C9 | 122.9° | 119.5° |
| C7 | C8 | N1 | 130.0° | 133.4° |
| C8 | C7 | H7 | 121.4° | 120.0° |
| O4 | C4 | C9 | 114.2° | 120.2° |
| C4 | C9 | C8 | 116.5° | 119.9° |
| C4 | C9 | C3 | 135.9° | 134.0° |
| C9 | C8 | N1 | 107.1° | 107.1° |
| C8 | C9 | C3 | 107.6° | 106.1° |
| C8 | N1 | C2 | 109.1° | 109.9° |
| C8 | N1 | H1 | 125.5° | 125.1° |
| C9 | C3 | C2 | 105.5° | 107.0° |
| C9 | C3 | CB | 127.4° | 126.5° |
| N1 | C2 | C3 | 110.6° | 109.9° |
| N1 | C2 | H2 | 124.7° | 125.1° |
| C2 | N1 | H1 | 125.4° | 125.0° |
| C2 | C3 | CB | 127.1° | 126.5° |
| C3 | C2 | H2 | 124.7° | 125.1° |
| C3 | CB | CA | 108.0° | 109.5° |
| C3 | CB | HB2 | 109.8° | 109.5° |
| C3 | CB | HB1 | 109.8° | 109.5° |
| CB | CA | N | 113.0° | 109.5° |
| CB | CA | HA1 | 108.6° | 109.5° |
| CB | CA | HA2 | 108.6° | 109.5° |
| CA | CB | HB2 | 109.8° | 109.5° |
| CA | CB | HB1 | 109.9° | 109.4° |
| CA | N | H3 | 109.5° | 110.9° |
| CA | N | HN1 | 109.5° | 111.0° |
| N | CA | HA1 | 108.6° | 109.4° |
| N | CA | HA2 | 108.6° | 109.5° |
| H3 | N | HN1 | 109.5° | 111.0° |
| HA1 | CA | HA2 | 109.4° | 109.5° |
| HB2 | CB | HB1 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | P | O1 | O2 | 126.6° | 120.0° |
| O3 | P | O1 | O4 | 116.9° | 120.0° |
| O3 | P | O2 | O4 | 119.5° | 120.0° |
| O3 | P | O4 | C4 | 41.1° | 55.4° |
| O3 | P | O1 | H4 | 0.0° | 60.0° |
| O3 | P | O2 | H8 | 0.0° | 175.2° |
| O1 | P | O2 | O4 | 114.4° | 120.0° |
| O1 | P | O4 | C4 | 158.5° | 175.4° |
| O1 | P | O2 | H8 | 126.0° | 64.8° |
| O2 | P | O4 | C4 | 79.5° | 64.6° |
| O2 | P | O1 | H4 | 126.7° | 60.0° |
| P | O4 | C4 | C5 | 30.2° | 75.6° |
| P | O4 | C4 | C9 | 147.0° | 104.5° |
| O4 | P | O1 | H4 | 116.9° | 180.0° |
| O4 | P | O2 | H8 | 119.5° | 55.2° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C6 | C5 | C4 | H5 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.4° | 0.1° |
| C6 | C5 | C4 | O4 | 177.8° | 179.9° |
| C6 | C5 | C4 | C9 | 0.9° | 0.1° |
| C5 | C6 | C7 | H7 | 179.5° | 179.9° |
| C7 | C6 | C5 | C4 | 0.6° | 0.1° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.5° | 0.0° |
| C6 | C7 | C8 | N1 | 179.1° | 179.6° |
| C7 | C6 | C5 | H5 | 179.4° | 180.0° |
| C5 | C4 | O4 | C9 | 177.2° | 180.0° |
| C5 | C4 | C9 | C8 | 1.0° | 0.0° |
| C5 | C4 | C9 | C3 | 179.7° | 180.0° |
| C4 | C5 | C6 | H6 | 179.4° | 180.0° |
| C7 | C8 | C9 | C4 | 0.8° | 0.0° |
| C7 | C8 | C9 | N1 | 179.7° | 179.8° |
| C7 | C8 | C9 | C3 | 179.7° | 180.0° |
| C7 | C8 | N1 | C2 | 179.3° | 179.9° |
| C8 | C7 | C6 | H6 | 179.5° | 180.0° |
| C7 | C8 | N1 | H1 | 0.7° | 0.3° |
| O4 | C4 | C9 | C8 | 178.2° | 180.0° |
| O4 | C4 | C9 | C3 | 2.5° | 0.0° |
| O4 | C4 | C5 | H5 | 2.2° | 0.0° |
| C4 | C9 | C8 | C3 | 179.5° | 180.0° |
| C4 | C9 | C8 | N1 | 178.9° | 179.7° |
| C4 | C9 | C3 | C2 | 179.4° | 180.0° |
| C4 | C9 | C3 | CB | 0.3° | 0.0° |
| C9 | C4 | C5 | H5 | 179.1° | 180.0° |
| C9 | C8 | N1 | C2 | 1.0° | 0.4° |
| C8 | C9 | C3 | C2 | 0.0° | 0.0° |
| C8 | C9 | C3 | CB | 179.7° | 180.0° |
| C9 | C8 | C7 | H7 | 179.4° | 180.0° |
| C9 | C8 | N1 | H1 | 179.0° | 180.0° |
| N1 | C8 | C9 | C3 | 0.6° | 0.2° |
| C8 | N1 | C2 | H1 | 180.0° | 179.6° |
| C8 | N1 | C2 | C3 | 1.1° | 0.4° |
| C8 | N1 | C2 | H2 | 178.9° | 179.8° |
| N1 | C8 | C7 | H7 | 0.9° | 0.3° |
| C9 | C3 | C2 | N1 | 0.7° | 0.2° |
| C9 | C3 | C2 | CB | 179.7° | 180.0° |
| C9 | C3 | CB | CA | 78.5° | 84.6° |
| C9 | C3 | CB | HB2 | 41.3° | 35.4° |
| C9 | C3 | CB | HB1 | 161.8° | 155.4° |
| C9 | C3 | C2 | H2 | 179.4° | 180.0° |
| N1 | C2 | C3 | H2 | 180.0° | 179.8° |
| N1 | C2 | C3 | CB | 179.0° | 179.8° |
| C2 | C3 | CB | CA | 101.2° | 95.4° |
| C2 | C3 | CB | HB2 | 139.1° | 144.6° |
| C2 | C3 | CB | HB1 | 18.6° | 24.6° |
| C3 | C2 | N1 | H1 | 178.9° | 180.0° |
| C3 | CB | CA | HB2 | 119.8° | 120.0° |
| C3 | CB | CA | HB1 | 119.7° | 120.0° |
| C3 | CB | CA | N | 178.9° | 175.1° |
| C3 | CB | CA | HA1 | 58.4° | 55.1° |
| C3 | CB | CA | HA2 | 60.6° | 64.9° |
| C3 | CB | HB2 | HB1 | 120.7° | 120.0° |
| CB | C3 | C2 | H2 | 1.0° | 0.0° |
| CB | CA | N | HA1 | 120.5° | 120.0° |
| CB | CA | N | HA2 | 120.5° | 120.0° |
| CB | CA | N | H3 | 180.0° | 56.1° |
| CB | CA | N | HN1 | 60.0° | 180.0° |
| CB | CA | HA1 | HA2 | 118.4° | 120.0° |
| CA | CB | HB2 | HB1 | 120.7° | 120.0° |
| CA | N | H3 | HN1 | 120.0° | 123.9° |
| N | CA | HA1 | HA2 | 118.4° | 120.0° |
| N | CA | CB | HB2 | 61.3° | 64.9° |
| N | CA | CB | HB1 | 59.2° | 55.1° |
| H3 | N | CA | HA1 | 59.5° | 176.1° |
| H3 | N | CA | HA2 | 59.5° | 63.9° |
| HN1 | N | CA | HA1 | 179.5° | 60.0° |
| HN1 | N | CA | HA2 | 60.6° | 60.0° |
| HA1 | CA | CB | HB2 | 178.1° | 175.2° |
| HA1 | CA | CB | HB1 | 61.4° | 64.9° |
| HA2 | CA | CB | HB2 | 59.2° | 55.2° |
| HA2 | CA | CB | HB1 | 179.7° | 175.1° |
| H2 | C2 | N1 | H1 | 1.0° | 0.2° |
| H5 | C5 | C6 | H6 | 0.6° | 0.1° |
| H6 | C6 | C7 | H7 | 0.5° | 0.0° |
