A1DCZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.38Å | 1.34Å | |
| C1 | N2 | doub | 1.33Å | 1.35Å | Aromatic |
| N2 | C2 | sing | 1.32Å | 1.34Å | Aromatic |
| C2 | N3 | doub | 1.31Å | 1.33Å | Aromatic |
| N3 | C3 | sing | 1.33Å | 1.35Å | Aromatic |
| C3 | C4 | doub | 1.41Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.46Å | 1.43Å | Aromatic |
| C5 | C6 | doub | 1.34Å | 1.35Å | Aromatic |
| C6 | N4 | sing | 1.37Å | 1.39Å | Aromatic |
| N4 | C7 | sing | 1.46Å | 1.44Å | |
| C7 | O1 | sing | 1.44Å | 1.41Å | |
| O1 | C8 | sing | 1.44Å | 1.44Å | |
| C8 | F1 | sing | 1.40Å | 1.40Å | |
| C8 | C9 | sing | 1.53Å | 1.51Å | |
| C9 | O2 | sing | 1.43Å | 1.44Å | |
| O2 | P1 | sing | 1.61Å | 1.62Å | |
| P1 | O4 | doub | 1.48Å | 1.52Å | |
| P1 | O5 | sing | 1.61Å | 1.52Å | |
| C8 | C10 | sing | 1.54Å | 1.54Å | |
| C10 | O6 | sing | 1.43Å | 1.42Å | |
| C10 | C11 | sing | 1.55Å | 1.54Å | |
| C11 | O7 | sing | 1.43Å | 1.41Å | |
| C1 | C4 | sing | 1.40Å | 1.41Å | Aromatic |
| C7 | C11 | sing | 1.55Å | 1.53Å | |
| C3 | N4 | sing | 1.37Å | 1.37Å | Aromatic |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| O5 | H14 | sing | 0.97Å | 0.95Å | |
| O6 | H10 | sing | 0.97Å | 0.95Å | |
| O7 | H12 | sing | 0.97Å | 0.95Å | |
| P1 | O3 | sing | 1.61Å | 1.81Å | |
| O3 | H13 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | N2 | 118.2° | 120.8° |
| N1 | C1 | C4 | 122.8° | 120.8° |
| C1 | N1 | H1 | 109.5° | 120.0° |
| C1 | N1 | H2 | 109.5° | 120.0° |
| C1 | N2 | C2 | 117.8° | 121.0° |
| N2 | C1 | C4 | 119.0° | 118.3° |
| N2 | C2 | N3 | 129.2° | 122.7° |
| N2 | C2 | H3 | 115.4° | 118.6° |
| C2 | N3 | C3 | 112.2° | 120.7° |
| N3 | C2 | H3 | 115.4° | 118.7° |
| N3 | C3 | C4 | 125.2° | 118.5° |
| N3 | C3 | N4 | 126.9° | 134.3° |
| C3 | C4 | C5 | 107.2° | 106.2° |
| C3 | C4 | C1 | 116.6° | 118.7° |
| C4 | C3 | N4 | 107.9° | 107.1° |
| C4 | C5 | C6 | 106.9° | 106.8° |
| C5 | C4 | C1 | 136.2° | 135.1° |
| C4 | C5 | H4 | 126.6° | 126.5° |
| C5 | C6 | N4 | 109.7° | 109.8° |
| C6 | C5 | H4 | 126.5° | 126.6° |
| C5 | C6 | H5 | 125.1° | 125.1° |
| C6 | N4 | C7 | 125.9° | 125.0° |
| C6 | N4 | C3 | 108.2° | 110.0° |
| N4 | C6 | H5 | 125.1° | 125.0° |
| N4 | C7 | O1 | 108.5° | 110.7° |
| N4 | C7 | C11 | 114.9° | 110.6° |
| C7 | N4 | C3 | 125.9° | 125.0° |
| N4 | C7 | H6 | 109.2° | 110.7° |
| C7 | O1 | C8 | 104.2° | 107.0° |
| O1 | C7 | C11 | 106.4° | 103.5° |
| O1 | C7 | H6 | 109.6° | 110.6° |
| O1 | C8 | F1 | 108.0° | 109.9° |
| O1 | C8 | C9 | 111.3° | 110.0° |
| O1 | C8 | C10 | 104.8° | 107.3° |
| F1 | C8 | C9 | 106.7° | 109.9° |
| F1 | C8 | C10 | 108.3° | 109.9° |
| C8 | C9 | O2 | 108.2° | 109.5° |
| C9 | C8 | C10 | 117.4° | 109.9° |
| C8 | C9 | H7 | 109.8° | 109.4° |
| C8 | C9 | H8 | 109.8° | 109.4° |
| C9 | O2 | P1 | 120.7° | 123.0° |
| O2 | C9 | H7 | 109.8° | 109.5° |
| O2 | C9 | H8 | 109.8° | 109.5° |
| O2 | P1 | O4 | 106.6° | 109.5° |
| O2 | P1 | O5 | 105.6° | 109.5° |
| O2 | P1 | O3 | 90.6° | 109.5° |
| O4 | P1 | O5 | 112.9° | 109.5° |
| O4 | P1 | O3 | 105.3° | 109.4° |
| P1 | O5 | H14 | 109.5° | 114.0° |
| O5 | P1 | O3 | 131.3° | 109.5° |
| C8 | C10 | O6 | 114.4° | 110.5° |
| C8 | C10 | C11 | 103.9° | 104.2° |
| C8 | C10 | H9 | 108.1° | 110.6° |
| O6 | C10 | C11 | 112.6° | 110.5° |
| O6 | C10 | H9 | 109.6° | 110.4° |
| C10 | O6 | H10 | 109.5° | 114.0° |
| C10 | C11 | O7 | 112.3° | 110.9° |
| C10 | C11 | C7 | 103.0° | 102.1° |
| C11 | C10 | H9 | 108.0° | 110.5° |
| C10 | C11 | H11 | 109.7° | 110.9° |
| O7 | C11 | C7 | 110.1° | 110.9° |
| O7 | C11 | H11 | 111.6° | 110.8° |
| C11 | O7 | H12 | 109.5° | 114.0° |
| C7 | C11 | H11 | 109.8° | 110.9° |
| C11 | C7 | H6 | 108.1° | 110.6° |
| H7 | C9 | H8 | 109.4° | 109.5° |
| H1 | N1 | H2 | 109.5° | 120.0° |
| P1 | O3 | H13 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | N2 | C4 | 179.6° | 179.7° |
| N1 | C1 | N2 | C2 | 180.0° | 179.7° |
| N1 | C1 | C4 | C3 | 179.9° | 179.7° |
| N1 | C1 | C4 | C5 | 0.2° | 0.3° |
| C1 | N1 | H1 | H2 | 120.0° | 180.0° |
| C1 | N2 | C2 | N3 | 0.1° | 0.0° |
| N2 | C1 | C4 | C3 | 0.3° | 0.0° |
| N2 | C1 | C4 | C5 | 179.7° | 180.0° |
| C1 | N2 | C2 | H3 | 179.9° | 180.0° |
| N2 | C1 | N1 | H1 | 0.0° | 0.0° |
| N2 | C1 | N1 | H2 | 120.0° | 180.0° |
| N2 | C2 | N3 | H3 | 180.0° | 180.0° |
| N2 | C2 | N3 | C3 | 0.3° | 0.0° |
| C2 | N2 | C1 | C4 | 0.4° | 0.0° |
| C2 | N3 | C3 | C4 | 0.3° | 0.0° |
| C2 | N3 | C3 | N4 | 179.9° | 180.0° |
| N3 | C3 | C4 | N4 | 179.8° | 180.0° |
| N3 | C3 | C4 | C5 | 179.9° | 180.0° |
| N3 | C3 | N4 | C6 | 179.6° | 180.0° |
| N3 | C3 | N4 | C7 | 0.8° | 0.1° |
| N3 | C3 | C4 | C1 | 0.0° | 0.0° |
| C3 | N3 | C2 | H3 | 179.7° | 180.0° |
| C3 | C4 | C5 | C1 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.4° | 0.0° |
| C4 | C3 | N4 | C6 | 0.6° | 0.0° |
| C4 | C3 | N4 | C7 | 179.4° | 179.9° |
| C3 | C4 | C5 | H4 | 179.6° | 180.0° |
| C4 | C5 | C6 | H4 | 180.0° | 180.0° |
| C4 | C5 | C6 | N4 | 0.8° | 0.0° |
| C5 | C4 | C3 | N4 | 0.2° | 0.0° |
| C4 | C5 | C6 | H5 | 179.2° | 180.0° |
| C5 | C6 | N4 | H5 | 180.0° | 180.0° |
| C5 | C6 | N4 | C7 | 179.7° | 179.9° |
| C6 | C5 | C4 | C1 | 179.7° | 179.9° |
| C5 | C6 | N4 | C3 | 0.9° | 0.0° |
| C6 | N4 | C7 | C3 | 178.6° | 179.9° |
| C6 | N4 | C7 | O1 | 20.4° | 23.5° |
| C6 | N4 | C7 | C11 | 98.5° | 90.6° |
| N4 | C6 | C5 | H4 | 179.2° | 180.0° |
| C6 | N4 | C7 | H6 | 139.9° | 146.5° |
| N4 | C7 | O1 | C11 | 124.2° | 118.5° |
| N4 | C7 | O1 | H6 | 119.2° | 123.1° |
| N4 | C7 | O1 | C8 | 165.3° | 158.5° |
| N4 | C7 | C11 | C10 | 144.0° | 155.5° |
| N4 | C7 | C11 | O7 | 96.1° | 86.3° |
| N4 | C7 | C11 | H6 | 122.2° | 123.0° |
| N4 | C7 | C11 | H11 | 27.1° | 37.4° |
| C7 | N4 | C6 | H5 | 0.3° | 0.0° |
| C7 | O1 | C8 | F1 | 73.8° | 92.9° |
| C7 | O1 | C8 | C9 | 169.4° | 146.0° |
| C7 | O1 | C8 | C10 | 41.5° | 26.5° |
| O1 | C7 | C11 | C10 | 23.9° | 37.0° |
| O1 | C7 | C11 | O7 | 143.8° | 155.2° |
| O1 | C7 | C11 | H6 | 117.7° | 118.5° |
| O1 | C7 | N4 | C3 | 161.0° | 156.4° |
| O1 | C7 | C11 | H11 | 93.0° | 81.2° |
| O1 | C8 | F1 | C9 | 119.8° | 121.2° |
| O1 | C8 | F1 | C10 | 113.0° | 117.8° |
| O1 | C8 | C9 | C10 | 120.7° | 117.9° |
| O1 | C8 | C9 | O2 | 50.1° | 58.2° |
| O1 | C8 | C10 | O6 | 148.5° | 120.7° |
| O1 | C8 | C10 | C11 | 25.4° | 2.0° |
| C8 | O1 | C7 | C11 | 41.1° | 40.0° |
| O1 | C8 | C10 | H9 | 89.2° | 116.7° |
| C8 | O1 | C7 | H6 | 75.5° | 78.4° |
| O1 | C8 | C9 | H7 | 170.0° | 61.8° |
| O1 | C8 | C9 | H8 | 69.7° | 178.2° |
| F1 | C8 | C9 | C10 | 121.6° | 121.0° |
| F1 | C8 | C9 | O2 | 67.5° | 179.3° |
| F1 | C8 | C10 | O6 | 33.4° | 1.3° |
| F1 | C8 | C10 | C11 | 89.7° | 117.4° |
| F1 | C8 | C10 | H9 | 155.7° | 123.8° |
| F1 | C8 | C9 | H7 | 52.3° | 59.3° |
| F1 | C8 | C9 | H8 | 172.7° | 60.7° |
| C8 | C9 | O2 | H7 | 119.8° | 120.0° |
| C8 | C9 | O2 | H8 | 119.8° | 120.0° |
| C8 | C9 | O2 | P1 | 119.0° | 180.0° |
| C9 | C8 | C10 | O6 | 87.4° | 119.7° |
| C9 | C8 | C10 | C11 | 149.5° | 121.6° |
| C9 | C8 | C10 | H9 | 34.9° | 2.8° |
| C8 | C9 | H7 | H8 | 120.6° | 119.9° |
| C9 | O2 | P1 | O4 | 114.2° | 55.0° |
| C9 | O2 | P1 | O5 | 6.1° | 65.0° |
| O2 | C9 | C8 | C10 | 170.8° | 59.7° |
| O2 | C9 | H7 | H8 | 120.6° | 120.1° |
| C9 | O2 | P1 | O3 | 139.6° | 175.0° |
| O2 | P1 | O4 | O5 | 115.5° | 120.0° |
| O2 | P1 | O4 | O3 | 95.3° | 120.0° |
| O2 | P1 | O5 | O3 | 105.1° | 120.0° |
| P1 | O2 | C9 | H7 | 121.2° | 60.0° |
| P1 | O2 | C9 | H8 | 0.9° | 60.0° |
| O2 | P1 | O5 | H14 | 116.1° | 60.0° |
| O2 | P1 | O3 | H13 | 107.4° | 180.0° |
| O4 | P1 | O5 | O3 | 138.8° | 120.0° |
| O4 | P1 | O5 | H14 | 0.0° | 180.0° |
| O4 | P1 | O3 | H13 | 0.0° | 60.0° |
| O5 | P1 | O3 | H13 | 141.1° | 59.9° |
| C8 | C10 | O6 | C11 | 118.3° | 114.8° |
| C8 | C10 | O6 | H9 | 121.5° | 122.7° |
| C8 | C10 | C11 | H9 | 114.6° | 118.9° |
| C8 | C10 | C11 | O7 | 117.1° | 139.1° |
| C8 | C10 | C11 | C7 | 1.3° | 20.8° |
| C8 | C10 | C11 | H11 | 118.2° | 97.4° |
| C10 | C8 | C9 | H7 | 69.3° | 179.7° |
| C10 | C8 | C9 | H8 | 51.0° | 60.3° |
| C8 | C10 | O6 | H10 | 180.0° | 176.2° |
| O6 | C10 | C11 | H9 | 121.1° | 122.5° |
| O6 | C10 | C11 | O7 | 7.2° | 20.4° |
| O6 | C10 | C11 | C7 | 125.5° | 97.8° |
| O6 | C10 | C11 | H11 | 117.5° | 144.0° |
| C10 | C11 | O7 | C7 | 114.1° | 112.7° |
| C10 | C11 | O7 | H11 | 123.7° | 123.6° |
| C10 | C11 | C7 | H11 | 116.9° | 118.1° |
| C10 | C11 | C7 | H6 | 93.8° | 81.5° |
| C11 | C10 | O6 | H10 | 61.7° | 61.4° |
| C10 | C11 | O7 | H12 | 180.0° | 61.4° |
| O7 | C11 | C7 | H11 | 123.2° | 123.6° |
| O7 | C11 | C10 | H9 | 128.3° | 102.1° |
| O7 | C11 | C7 | H6 | 26.1° | 36.7° |
| C1 | C4 | C3 | N4 | 179.8° | 179.9° |
| C1 | C4 | C5 | H4 | 0.3° | 0.1° |
| C4 | C1 | N1 | H1 | 179.6° | 179.7° |
| C4 | C1 | N1 | H2 | 60.4° | 0.3° |
| C11 | C7 | N4 | C3 | 80.1° | 89.5° |
| C7 | C11 | C10 | H9 | 113.3° | 139.7° |
| C7 | C11 | O7 | H12 | 65.8° | 174.2° |
| C3 | N4 | C6 | H5 | 179.1° | 180.0° |
| C3 | N4 | C7 | H6 | 41.5° | 33.4° |
| H9 | C10 | C11 | H11 | 3.6° | 21.5° |
| H9 | C10 | O6 | H10 | 58.5° | 61.1° |
| H11 | C11 | C7 | H6 | 149.3° | 160.4° |
| H11 | C11 | O7 | H12 | 56.3° | 62.2° |
| H4 | C5 | C6 | H5 | 0.8° | 0.0° |
| H14 | O5 | P1 | O3 | 138.9° | 60.1° |
