KAS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C3 | doub | 1.21Å | 1.26Å | |
| N5 | N4 | doub | 1.29Å | 1.38Å | Aromatic |
| N5 | C1 | sing | 1.35Å | 1.36Å | Aromatic |
| N4 | N3 | sing | 1.29Å | 1.37Å | Aromatic |
| C3 | O3 | sing | 1.35Å | 1.26Å | |
| C3 | C11 | sing | 1.48Å | 1.50Å | |
| C12 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | C7 | sing | 1.39Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
| N3 | C16 | sing | 1.47Å | 1.45Å | |
| N3 | C2 | sing | 1.35Å | 1.33Å | Aromatic |
| C1 | C7 | sing | 1.48Å | 1.49Å | |
| C1 | C2 | doub | 1.36Å | 1.41Å | Aromatic |
| C16 | B17 | sing | 1.57Å | 1.60Å | |
| C7 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| O18 | B17 | sing | 1.42Å | 1.53Å | |
| B17 | O19 | sing | 1.42Å | 1.43Å | |
| C10 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| O19 | P1 | sing | 1.61Å | 1.59Å | |
| P1 | O4 | doub | 1.48Å | 1.52Å | |
| P1 | O5 | sing | 1.61Å | 1.51Å | |
| P1 | O2 | sing | 1.61Å | 1.51Å | |
| O3 | H1 | sing | 0.97Å | 0.95Å | |
| C12 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H6 | sing | 1.08Å | 1.08Å | |
| C16 | H7 | sing | 1.09Å | 1.10Å | |
| C16 | H8 | sing | 1.09Å | 1.10Å | |
| O18 | H9 | sing | 0.97Å | 0.95Å | |
| O2 | H10 | sing | 0.97Å | 0.95Å | |
| O5 | H11 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C3 | O3 | 122.5° | 120.0° |
| O1 | C3 | C11 | 117.4° | 120.0° |
| N4 | N5 | C1 | 103.8° | 108.8° |
| N5 | N4 | N3 | 111.8° | 110.5° |
| N5 | C1 | C7 | 123.3° | 126.9° |
| N5 | C1 | C2 | 109.9° | 106.2° |
| N4 | N3 | C16 | 116.8° | 125.8° |
| N4 | N3 | C2 | 106.9° | 108.5° |
| O3 | C3 | C11 | 117.4° | 120.0° |
| C3 | O3 | H1 | 109.5° | 116.9° |
| C3 | C11 | C12 | 120.1° | 120.1° |
| C3 | C11 | C10 | 119.0° | 120.1° |
| C11 | C12 | C7 | 119.3° | 119.7° |
| C12 | C11 | C10 | 120.9° | 119.8° |
| C11 | C12 | H2 | 120.3° | 120.1° |
| C12 | C7 | C1 | 120.0° | 120.0° |
| C12 | C7 | C8 | 119.1° | 119.9° |
| C7 | C12 | H2 | 120.4° | 120.2° |
| C11 | C10 | C9 | 119.8° | 120.1° |
| C11 | C10 | H5 | 120.1° | 119.9° |
| C16 | N3 | C2 | 136.3° | 125.7° |
| N3 | C16 | B17 | 112.0° | 109.5° |
| N3 | C16 | H7 | 108.8° | 109.5° |
| N3 | C16 | H8 | 108.9° | 109.5° |
| N3 | C2 | C1 | 107.5° | 106.0° |
| N3 | C2 | H6 | 126.3° | 127.0° |
| C7 | C1 | C2 | 126.8° | 126.9° |
| C1 | C7 | C8 | 120.9° | 120.1° |
| C1 | C2 | H6 | 126.2° | 127.0° |
| C16 | B17 | O18 | 113.1° | 120.0° |
| C16 | B17 | O19 | 107.6° | 120.0° |
| B17 | C16 | H7 | 108.8° | 109.5° |
| B17 | C16 | H8 | 108.8° | 109.5° |
| C7 | C8 | C9 | 121.9° | 120.2° |
| C7 | C8 | H3 | 119.1° | 119.9° |
| O18 | B17 | O19 | 112.7° | 120.0° |
| B17 | O18 | H9 | 109.5° | 114.0° |
| B17 | O19 | P1 | 145.2° | 114.0° |
| C10 | C9 | C8 | 119.0° | 120.3° |
| C10 | C9 | H4 | 120.5° | 119.9° |
| C9 | C10 | H5 | 120.1° | 120.0° |
| C9 | C8 | H3 | 119.1° | 119.9° |
| C8 | C9 | H4 | 120.5° | 119.8° |
| O19 | P1 | O4 | 108.7° | 109.4° |
| O19 | P1 | O5 | 111.7° | 109.5° |
| O19 | P1 | O2 | 104.8° | 109.4° |
| O4 | P1 | O5 | 112.5° | 109.5° |
| O4 | P1 | O2 | 110.9° | 109.5° |
| O5 | P1 | O2 | 107.9° | 109.5° |
| P1 | O5 | H11 | 109.5° | 114.0° |
| P1 | O2 | H10 | 109.5° | 114.1° |
| H7 | C16 | H8 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C3 | O3 | C11 | 160.9° | 180.0° |
| O1 | C3 | C11 | C12 | 23.8° | 0.3° |
| O1 | C3 | C11 | C10 | 154.9° | 180.0° |
| O1 | C3 | O3 | H1 | 0.0° | 0.0° |
| N5 | N4 | N3 | C16 | 179.6° | 179.7° |
| N5 | N4 | N3 | C2 | 0.1° | 0.3° |
| N4 | N5 | C1 | C7 | 180.0° | 179.8° |
| N4 | N5 | C1 | C2 | 0.6° | 0.4° |
| C1 | N5 | N4 | N3 | 0.4° | 0.4° |
| N5 | C1 | C7 | C12 | 8.1° | 0.3° |
| N5 | C1 | C2 | N3 | 0.6° | 0.2° |
| N5 | C1 | C7 | C2 | 179.3° | 179.7° |
| N5 | C1 | C7 | C8 | 172.3° | 179.7° |
| N5 | C1 | C2 | H6 | 179.4° | 179.8° |
| N4 | N3 | C16 | C2 | 179.6° | 179.9° |
| N4 | N3 | C2 | C1 | 0.3° | 0.0° |
| N4 | N3 | C16 | B17 | 129.1° | 90.0° |
| N4 | N3 | C2 | H6 | 179.7° | 180.0° |
| N4 | N3 | C16 | H7 | 8.7° | 30.1° |
| N4 | N3 | C16 | H8 | 110.5° | 150.0° |
| O3 | C3 | C11 | C12 | 174.3° | 179.7° |
| O3 | C3 | C11 | C10 | 7.0° | 0.0° |
| C3 | C11 | C12 | C10 | 178.7° | 179.7° |
| C3 | C11 | C12 | C7 | 179.6° | 180.0° |
| C3 | C11 | C10 | C9 | 179.3° | 179.7° |
| C11 | C3 | O3 | H1 | 160.9° | 180.0° |
| C3 | C11 | C12 | H2 | 0.4° | 0.0° |
| C3 | C11 | C10 | H5 | 0.7° | 0.0° |
| C11 | C12 | C7 | H2 | 180.0° | 180.0° |
| C11 | C12 | C7 | C1 | 179.1° | 180.0° |
| C11 | C12 | C7 | C8 | 1.3° | 0.0° |
| C12 | C11 | C10 | C9 | 0.6° | 0.6° |
| C12 | C11 | C10 | H5 | 179.4° | 179.7° |
| C7 | C12 | C11 | C10 | 0.9° | 0.3° |
| C12 | C7 | C1 | C8 | 179.6° | 179.9° |
| C12 | C7 | C1 | C2 | 172.6° | 180.0° |
| C12 | C7 | C8 | C9 | 1.5° | 0.0° |
| C12 | C7 | C8 | H3 | 178.5° | 180.0° |
| C11 | C10 | C9 | H5 | 180.0° | 179.7° |
| C11 | C10 | C9 | C8 | 0.8° | 0.6° |
| C10 | C11 | C12 | H2 | 179.1° | 179.7° |
| C11 | C10 | C9 | H4 | 179.2° | 179.7° |
| C16 | N3 | C2 | C1 | 179.9° | 180.0° |
| N3 | C16 | B17 | H7 | 120.4° | 120.0° |
| N3 | C16 | B17 | H8 | 120.4° | 120.0° |
| N3 | C16 | B17 | O18 | 15.9° | 0.0° |
| N3 | C16 | B17 | O19 | 109.3° | 180.0° |
| C16 | N3 | C2 | H6 | 0.1° | 0.1° |
| N3 | C16 | H7 | H8 | 118.8° | 119.9° |
| N3 | C2 | C1 | C7 | 180.0° | 180.0° |
| N3 | C2 | C1 | H6 | 180.0° | 180.0° |
| C2 | N3 | C16 | B17 | 51.3° | 90.0° |
| C2 | N3 | C16 | H7 | 171.7° | 150.0° |
| C2 | N3 | C16 | H8 | 69.1° | 30.1° |
| C1 | C7 | C8 | C9 | 178.9° | 180.0° |
| C1 | C7 | C12 | H2 | 0.9° | 0.1° |
| C1 | C7 | C8 | H3 | 1.1° | 0.0° |
| C7 | C1 | C2 | H6 | 0.0° | 0.0° |
| C2 | C1 | C7 | C8 | 7.0° | 0.1° |
| C16 | B17 | O18 | O19 | 122.4° | 180.0° |
| C16 | B17 | O19 | P1 | 82.9° | 180.0° |
| B17 | C16 | H7 | H8 | 118.8° | 120.0° |
| C16 | B17 | O18 | H9 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 1.2° | 0.3° |
| C7 | C8 | C9 | H3 | 180.0° | 180.0° |
| C8 | C7 | C12 | H2 | 178.7° | 180.0° |
| C7 | C8 | C9 | H4 | 178.8° | 180.0° |
| O18 | B17 | O19 | P1 | 42.5° | 0.0° |
| O18 | B17 | C16 | H7 | 104.5° | 120.0° |
| O18 | B17 | C16 | H8 | 136.3° | 120.0° |
| B17 | O19 | P1 | O4 | 43.3° | 60.0° |
| B17 | O19 | P1 | O5 | 81.4° | 180.0° |
| B17 | O19 | P1 | O2 | 161.9° | 60.0° |
| O19 | B17 | C16 | H7 | 130.3° | 60.0° |
| O19 | B17 | C16 | H8 | 11.1° | 60.0° |
| O19 | B17 | O18 | H9 | 57.6° | 0.0° |
| C10 | C9 | C8 | H4 | 180.0° | 179.7° |
| C10 | C9 | C8 | H3 | 178.8° | 179.7° |
| C8 | C9 | C10 | H5 | 179.2° | 179.7° |
| O19 | P1 | O4 | O5 | 124.3° | 120.0° |
| O19 | P1 | O4 | O2 | 114.7° | 119.9° |
| O19 | P1 | O5 | O2 | 114.7° | 119.9° |
| O19 | P1 | O2 | H10 | 117.2° | 60.1° |
| O19 | P1 | O5 | H11 | 122.6° | 180.0° |
| O4 | P1 | O5 | O2 | 122.7° | 120.1° |
| O4 | P1 | O2 | H10 | 0.0° | 180.0° |
| O4 | P1 | O5 | H11 | 0.0° | 60.0° |
| O5 | P1 | O2 | H10 | 123.6° | 59.9° |
| O2 | P1 | O5 | H11 | 122.7° | 60.0° |
| H3 | C8 | C9 | H4 | 1.3° | 0.0° |
| H4 | C9 | C10 | H5 | 0.8° | 0.0° |
