CZF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O15 | P3 | doub | 1.48Å | 1.49Å | |
| P3 | O10 | sing | 1.61Å | 1.61Å | |
| P3 | O14 | sing | 1.61Å | 1.62Å | |
| P3 | O13 | sing | 1.61Å | 1.61Å | |
| O10 | P2 | sing | 1.61Å | 1.63Å | |
| O12 | P2 | doub | 1.48Å | 1.48Å | |
| P2 | O11 | sing | 1.61Å | 1.62Å | |
| P2 | O7 | sing | 1.61Å | 1.62Å | |
| O8 | P1 | doub | 1.48Å | 1.61Å | |
| O7 | P1 | sing | 1.61Å | 1.62Å | |
| P1 | O9 | sing | 1.61Å | 1.48Å | |
| P1 | O5 | sing | 1.61Å | 1.60Å | |
| O5 | C8 | sing | 1.43Å | 1.43Å | |
| C8 | C6 | sing | 1.53Å | 1.55Å | |
| C4 | C3 | sing | 1.55Å | 1.53Å | |
| C4 | C6 | sing | 1.54Å | 1.55Å | |
| C4 | O3 | sing | 1.43Å | 1.43Å | |
| C3 | O2 | sing | 1.43Å | 1.44Å | |
| C3 | C1 | sing | 1.55Å | 1.51Å | |
| O4 | C6 | sing | 1.44Å | 1.46Å | |
| O4 | C1 | sing | 1.44Å | 1.46Å | |
| C1 | N4 | sing | 1.47Å | 1.50Å | |
| N4 | C10 | sing | 1.36Å | 1.33Å | Aromatic |
| N4 | C5 | sing | 1.36Å | 1.34Å | Aromatic |
| C10 | N3 | doub | 1.30Å | 1.33Å | Aromatic |
| C5 | N2 | sing | 1.38Å | 1.40Å | |
| C5 | C7 | doub | 1.39Å | 1.34Å | Aromatic |
| N3 | C7 | sing | 1.35Å | 1.33Å | Aromatic |
| N2 | C2 | sing | 1.35Å | 1.40Å | |
| C7 | C9 | sing | 1.46Å | 1.34Å | |
| C2 | O1 | doub | 1.22Å | 1.23Å | |
| C2 | N1 | sing | 1.34Å | 1.40Å | |
| C9 | N1 | sing | 1.35Å | 1.40Å | |
| C9 | O6 | doub | 1.22Å | 1.23Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| N1 | H8 | sing | 0.97Å | 1.00Å | |
| N2 | H9 | sing | 0.97Å | 1.00Å | |
| O2 | H10 | sing | 0.97Å | 0.95Å | |
| O3 | H11 | sing | 0.97Å | 0.95Å | |
| O9 | H12 | sing | 0.97Å | 0.95Å | |
| O11 | H13 | sing | 0.97Å | 0.95Å | |
| O13 | H14 | sing | 0.97Å | 0.95Å | |
| O14 | H15 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O15 | P3 | O10 | 113.6° | 109.5° |
| O15 | P3 | O14 | 112.1° | 109.5° |
| O15 | P3 | O13 | 111.5° | 109.4° |
| O10 | P3 | O14 | 107.2° | 109.5° |
| O10 | P3 | O13 | 107.0° | 109.5° |
| P3 | O10 | P2 | 122.6° | 134.0° |
| O14 | P3 | O13 | 104.9° | 109.4° |
| P3 | O14 | H15 | 109.5° | 114.0° |
| P3 | O13 | H14 | 109.5° | 114.0° |
| O10 | P2 | O12 | 111.2° | 109.5° |
| O10 | P2 | O11 | 105.9° | 109.5° |
| O10 | P2 | O7 | 109.3° | 109.4° |
| O12 | P2 | O11 | 111.5° | 109.5° |
| O12 | P2 | O7 | 111.5° | 109.4° |
| O11 | P2 | O7 | 107.1° | 109.5° |
| P2 | O11 | H13 | 109.5° | 114.0° |
| P2 | O7 | P1 | 116.2° | 134.0° |
| O8 | P1 | O7 | 104.0° | 109.5° |
| O8 | P1 | O9 | 111.9° | 109.5° |
| O8 | P1 | O5 | 105.4° | 109.5° |
| O7 | P1 | O9 | 111.5° | 109.5° |
| O7 | P1 | O5 | 110.0° | 109.5° |
| O9 | P1 | O5 | 113.5° | 109.4° |
| P1 | O9 | H12 | 109.5° | 114.0° |
| P1 | O5 | C8 | 118.5° | 123.0° |
| O5 | C8 | C6 | 112.5° | 109.5° |
| O5 | C8 | H5 | 108.7° | 109.5° |
| O5 | C8 | H6 | 108.7° | 109.5° |
| C8 | C6 | C4 | 110.2° | 109.9° |
| C8 | C6 | O4 | 122.2° | 110.1° |
| C8 | C6 | H4 | 106.8° | 109.9° |
| C6 | C8 | H5 | 108.7° | 109.4° |
| C6 | C8 | H6 | 108.7° | 109.4° |
| C3 | C4 | C6 | 102.2° | 104.2° |
| C3 | C4 | O3 | 111.5° | 110.5° |
| C4 | C3 | O2 | 111.8° | 110.9° |
| C4 | C3 | C1 | 101.4° | 102.1° |
| C4 | C3 | H2 | 109.8° | 111.0° |
| C3 | C4 | H3 | 111.2° | 110.5° |
| C6 | C4 | O3 | 107.7° | 110.5° |
| C4 | C6 | O4 | 102.2° | 107.4° |
| C6 | C4 | H3 | 110.9° | 110.5° |
| C4 | C6 | H4 | 106.8° | 109.9° |
| O3 | C4 | H3 | 112.8° | 110.5° |
| C4 | O3 | H11 | 109.5° | 114.0° |
| O2 | C3 | C1 | 112.5° | 110.9° |
| O2 | C3 | H2 | 111.0° | 110.8° |
| C3 | O2 | H10 | 109.5° | 114.0° |
| C3 | C1 | O4 | 97.5° | 103.6° |
| C3 | C1 | N4 | 113.2° | 110.6° |
| C3 | C1 | H1 | 109.5° | 110.7° |
| C1 | C3 | H2 | 110.0° | 111.0° |
| C6 | O4 | C1 | 97.9° | 106.9° |
| O4 | C6 | H4 | 107.8° | 109.7° |
| O4 | C1 | N4 | 116.1° | 110.6° |
| O4 | C1 | H1 | 110.3° | 110.6° |
| C1 | N4 | C10 | 121.9° | 126.2° |
| C1 | N4 | C5 | 130.5° | 126.2° |
| N4 | C1 | H1 | 109.6° | 110.5° |
| C10 | N4 | C5 | 107.6° | 107.6° |
| N4 | C10 | N3 | 108.4° | 109.5° |
| N4 | C10 | H7 | 125.8° | 125.2° |
| N4 | C5 | N2 | 131.7° | 134.4° |
| N4 | C5 | C7 | 108.0° | 106.4° |
| C10 | N3 | C7 | 108.4° | 109.1° |
| N3 | C10 | H7 | 125.8° | 125.2° |
| N2 | C5 | C7 | 120.2° | 119.2° |
| C5 | N2 | C2 | 119.3° | 120.8° |
| C5 | N2 | H9 | 120.3° | 119.6° |
| C5 | C7 | N3 | 107.6° | 107.4° |
| C5 | C7 | C9 | 121.9° | 118.3° |
| N3 | C7 | C9 | 130.6° | 134.3° |
| N2 | C2 | O1 | 120.4° | 118.9° |
| N2 | C2 | N1 | 119.0° | 122.3° |
| C2 | N2 | H9 | 120.4° | 119.6° |
| C7 | C9 | N1 | 120.8° | 118.5° |
| C7 | C9 | O6 | 120.2° | 120.7° |
| O1 | C2 | N1 | 120.6° | 118.8° |
| C2 | N1 | C9 | 118.9° | 120.9° |
| C2 | N1 | H8 | 120.6° | 119.5° |
| N1 | C9 | O6 | 119.0° | 120.7° |
| C9 | N1 | H8 | 120.5° | 119.6° |
| H5 | C8 | H6 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O15 | P3 | O10 | O14 | 124.5° | 120.0° |
| O15 | P3 | O10 | O13 | 123.4° | 120.0° |
| O15 | P3 | O14 | O13 | 121.1° | 120.0° |
| O15 | P3 | O10 | P2 | 168.5° | 40.0° |
| O15 | P3 | O13 | H14 | 0.0° | 180.0° |
| O15 | P3 | O14 | H15 | 0.0° | 59.9° |
| O10 | P3 | O14 | O13 | 113.5° | 120.0° |
| P3 | O10 | P2 | O12 | 139.5° | 45.1° |
| P3 | O10 | P2 | O11 | 99.1° | 75.0° |
| P3 | O10 | P2 | O7 | 16.0° | 165.0° |
| O10 | P3 | O13 | H14 | 124.8° | 60.0° |
| O10 | P3 | O14 | H15 | 125.4° | 180.0° |
| O14 | P3 | O10 | P2 | 67.1° | 160.0° |
| O14 | P3 | O13 | H14 | 121.5° | 60.0° |
| O13 | P3 | O10 | P2 | 45.0° | 80.0° |
| O13 | P3 | O14 | H15 | 121.1° | 60.0° |
| O10 | P2 | O12 | O11 | 118.0° | 120.1° |
| O10 | P2 | O12 | O7 | 122.3° | 119.9° |
| O10 | P2 | O11 | O7 | 116.6° | 120.0° |
| O10 | P2 | O7 | P1 | 136.3° | 160.0° |
| O10 | P2 | O11 | H13 | 121.1° | 60.0° |
| O12 | P2 | O11 | O7 | 122.3° | 120.0° |
| O12 | P2 | O7 | P1 | 13.0° | 40.1° |
| O12 | P2 | O11 | H13 | 0.0° | 180.0° |
| O11 | P2 | O7 | P1 | 109.3° | 79.9° |
| P2 | O7 | P1 | O8 | 68.1° | 45.1° |
| P2 | O7 | P1 | O9 | 52.7° | 74.9° |
| P2 | O7 | P1 | O5 | 179.5° | 165.1° |
| O7 | P2 | O11 | H13 | 122.3° | 60.0° |
| O8 | P1 | O7 | O9 | 120.8° | 120.0° |
| O8 | P1 | O7 | O5 | 112.5° | 120.0° |
| O8 | P1 | O9 | O5 | 119.1° | 120.0° |
| O8 | P1 | O5 | C8 | 25.6° | 55.0° |
| O8 | P1 | O9 | H12 | 0.0° | 180.0° |
| O7 | P1 | O9 | O5 | 124.8° | 120.0° |
| O7 | P1 | O5 | C8 | 137.1° | 175.0° |
| O7 | P1 | O9 | H12 | 116.1° | 60.0° |
| O9 | P1 | O5 | C8 | 97.2° | 65.0° |
| P1 | O5 | C8 | C6 | 75.3° | 180.0° |
| P1 | O5 | C8 | H5 | 45.1° | 60.0° |
| P1 | O5 | C8 | H6 | 164.2° | 60.0° |
| O5 | P1 | O9 | H12 | 119.1° | 60.0° |
| O5 | C8 | C6 | H5 | 120.4° | 120.0° |
| O5 | C8 | C6 | H6 | 120.4° | 120.0° |
| O5 | C8 | C6 | C4 | 152.2° | 175.0° |
| O5 | C8 | C6 | O4 | 32.4° | 67.0° |
| O5 | C8 | C6 | H4 | 92.2° | 54.0° |
| O5 | C8 | H5 | H6 | 118.6° | 120.1° |
| C8 | C6 | C4 | C3 | 150.1° | 121.6° |
| C8 | C6 | C4 | O4 | 131.3° | 119.7° |
| C8 | C6 | C4 | H4 | 115.6° | 121.0° |
| C8 | C6 | C4 | O3 | 92.3° | 119.7° |
| C8 | C6 | O4 | H4 | 124.1° | 121.0° |
| C8 | C6 | O4 | C1 | 173.5° | 145.8° |
| C8 | C6 | C4 | H3 | 31.5° | 2.9° |
| C6 | C8 | H5 | H6 | 118.7° | 120.0° |
| C3 | C4 | C6 | O3 | 117.6° | 118.7° |
| C3 | C4 | C6 | H3 | 118.6° | 118.7° |
| C3 | C4 | O3 | H3 | 126.0° | 122.6° |
| C4 | C3 | O2 | C1 | 113.3° | 112.7° |
| C4 | C3 | O2 | H2 | 122.9° | 123.6° |
| C4 | C3 | C1 | H2 | 116.1° | 118.3° |
| C3 | C4 | C6 | O4 | 18.8° | 1.9° |
| C4 | C3 | C1 | O4 | 48.9° | 37.0° |
| C4 | C3 | C1 | N4 | 171.6° | 155.6° |
| C4 | C3 | C1 | H1 | 65.8° | 81.6° |
| C3 | C4 | C6 | H4 | 94.3° | 117.4° |
| C4 | C3 | O2 | H10 | 180.0° | 67.3° |
| C3 | C4 | O3 | H11 | 180.0° | 61.4° |
| C6 | C4 | O3 | H3 | 122.7° | 122.6° |
| C6 | C4 | C3 | O2 | 138.2° | 139.1° |
| C6 | C4 | C3 | C1 | 18.1° | 20.9° |
| C4 | C6 | O4 | H4 | 112.3° | 119.4° |
| C4 | C6 | O4 | C1 | 49.9° | 26.3° |
| C6 | C4 | C3 | H2 | 98.2° | 97.4° |
| C4 | C6 | C8 | H5 | 31.8° | 55.0° |
| C4 | C6 | C8 | H6 | 87.4° | 65.0° |
| C6 | C4 | O3 | H11 | 68.6° | 176.2° |
| O3 | C4 | C3 | O2 | 23.3° | 20.4° |
| O3 | C4 | C3 | C1 | 96.8° | 97.8° |
| O3 | C4 | C6 | O4 | 136.4° | 120.6° |
| O3 | C4 | C3 | H2 | 146.9° | 143.9° |
| O3 | C4 | C6 | H4 | 23.3° | 1.3° |
| O2 | C3 | C1 | H2 | 124.3° | 123.6° |
| O2 | C3 | C1 | O4 | 168.4° | 155.1° |
| O2 | C3 | C1 | N4 | 68.9° | 86.3° |
| O2 | C3 | C1 | H1 | 53.8° | 36.6° |
| O2 | C3 | C4 | H3 | 103.5° | 102.2° |
| C3 | C1 | O4 | C6 | 61.7° | 39.9° |
| C3 | C1 | O4 | N4 | 120.5° | 118.6° |
| C3 | C1 | O4 | H1 | 114.1° | 118.6° |
| C3 | C1 | N4 | H1 | 122.6° | 122.9° |
| C3 | C1 | N4 | C10 | 133.9° | 92.8° |
| C3 | C1 | N4 | C5 | 47.8° | 87.2° |
| C1 | C3 | C4 | H3 | 136.4° | 139.6° |
| C1 | C3 | O2 | H10 | 66.7° | 180.0° |
| C6 | O4 | C1 | N4 | 177.8° | 158.5° |
| C6 | O4 | C1 | H1 | 52.4° | 78.7° |
| O4 | C6 | C4 | H3 | 99.8° | 116.8° |
| O4 | C6 | C8 | H5 | 88.0° | 173.0° |
| O4 | C6 | C8 | H6 | 152.8° | 53.0° |
| O4 | C1 | N4 | H1 | 125.7° | 122.8° |
| O4 | C1 | N4 | C10 | 22.3° | 21.5° |
| O4 | C1 | N4 | C5 | 159.4° | 158.5° |
| O4 | C1 | C3 | H2 | 67.2° | 81.3° |
| C1 | O4 | C6 | H4 | 62.4° | 93.1° |
| C1 | N4 | C10 | C5 | 178.6° | 180.0° |
| C1 | N4 | C10 | N3 | 179.3° | 180.0° |
| C1 | N4 | C5 | N2 | 1.4° | 0.1° |
| C1 | N4 | C5 | C7 | 179.2° | 180.0° |
| N4 | C1 | C3 | H2 | 55.4° | 37.3° |
| C1 | N4 | C10 | H7 | 0.7° | 0.0° |
| N4 | C10 | N3 | H7 | 180.0° | 179.9° |
| C10 | N4 | C5 | N2 | 179.9° | 179.9° |
| C10 | N4 | C5 | C7 | 0.7° | 0.0° |
| N4 | C10 | N3 | C7 | 0.4° | 0.0° |
| C10 | N4 | C1 | H1 | 103.5° | 144.3° |
| C5 | N4 | C10 | N3 | 0.7° | 0.0° |
| N4 | C5 | N2 | C7 | 179.4° | 179.9° |
| N4 | C5 | C7 | N3 | 0.4° | 0.0° |
| N4 | C5 | N2 | C2 | 179.3° | 180.0° |
| N4 | C5 | C7 | C9 | 179.6° | 179.8° |
| C5 | N4 | C1 | H1 | 74.8° | 35.7° |
| C5 | N4 | C10 | H7 | 179.3° | 180.0° |
| N4 | C5 | N2 | H9 | 0.7° | 0.1° |
| C10 | N3 | C7 | C5 | 0.0° | 0.0° |
| C10 | N3 | C7 | C9 | 180.0° | 179.8° |
| N2 | C5 | C7 | N3 | 180.0° | 180.0° |
| C5 | N2 | C2 | H9 | 180.0° | 179.9° |
| N2 | C5 | C7 | C9 | 0.1° | 0.3° |
| C5 | N2 | C2 | O1 | 179.8° | 180.0° |
| C5 | N2 | C2 | N1 | 0.2° | 0.2° |
| C5 | C7 | N3 | C9 | 179.9° | 179.7° |
| C7 | C5 | N2 | C2 | 0.1° | 0.1° |
| C5 | C7 | C9 | N1 | 0.1° | 0.2° |
| C5 | C7 | C9 | O6 | 179.9° | 180.0° |
| C7 | C5 | N2 | H9 | 180.0° | 180.0° |
| N3 | C7 | C9 | N1 | 180.0° | 179.9° |
| N3 | C7 | C9 | O6 | 0.0° | 0.3° |
| C7 | N3 | C10 | H7 | 179.6° | 180.0° |
| N2 | C2 | O1 | N1 | 179.6° | 179.8° |
| N2 | C2 | N1 | C9 | 0.2° | 0.2° |
| N2 | C2 | N1 | H8 | 179.8° | 179.8° |
| C7 | C9 | N1 | C2 | 0.1° | 0.0° |
| C7 | C9 | N1 | O6 | 180.0° | 179.8° |
| C7 | C9 | N1 | H8 | 180.0° | 180.0° |
| O1 | C2 | N1 | C9 | 179.8° | 180.0° |
| O1 | C2 | N1 | H8 | 0.2° | 0.0° |
| O1 | C2 | N2 | H9 | 0.2° | 0.0° |
| C2 | N1 | C9 | H8 | 180.0° | 180.0° |
| C2 | N1 | C9 | O6 | 179.9° | 179.8° |
| N1 | C2 | N2 | H9 | 179.8° | 179.7° |
| O6 | C9 | N1 | H8 | 0.1° | 0.2° |
| H1 | C1 | C3 | H2 | 178.1° | 160.1° |
| H2 | C3 | C4 | H3 | 20.1° | 21.3° |
| H2 | C3 | O2 | H10 | 57.1° | 56.3° |
| H3 | C4 | C6 | H4 | 147.1° | 123.9° |
| H3 | C4 | O3 | H11 | 54.1° | 61.2° |
| H4 | C6 | C8 | H5 | 147.4° | 66.0° |
| H4 | C6 | C8 | H6 | 28.2° | 174.0° |
