Z17
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C2 | doub | 1.21Å | 1.27Å | |
| C2 | O4 | sing | 1.34Å | 1.28Å | |
| C2 | C1 | sing | 1.51Å | 1.50Å | |
| C1 | C11 | sing | 1.53Å | 1.50Å | |
| C11 | C6 | sing | 1.53Å | 1.50Å | |
| C11 | C5 | sing | 1.51Å | 1.52Å | |
| N3 | C5 | doub | 1.30Å | 1.30Å | |
| N3 | N5 | sing | 1.40Å | 1.36Å | |
| C5 | C3 | sing | 1.42Å | 1.48Å | |
| C4 | N5 | sing | 1.47Å | 1.44Å | |
| N5 | C8 | sing | 1.37Å | 1.44Å | |
| C3 | O1 | doub | 1.22Å | 1.36Å | |
| C3 | C9 | sing | 1.42Å | 1.49Å | |
| C8 | C9 | doub | 1.41Å | 1.38Å | |
| C8 | N4 | sing | 1.33Å | 1.37Å | |
| C9 | C10 | sing | 1.46Å | 1.44Å | |
| N4 | C7 | doub | 1.32Å | 1.39Å | |
| C10 | O3 | doub | 1.22Å | 1.38Å | |
| C10 | N2 | sing | 1.35Å | 1.39Å | |
| C7 | N2 | sing | 1.36Å | 1.45Å | |
| C7 | N1 | sing | 1.37Å | 1.42Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| N1 | H3 | sing | 0.97Å | 1.00Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| N2 | H5 | sing | 0.97Å | 1.00Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| O4 | H13 | sing | 0.97Å | 0.95Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C2 | O4 | 121.8° | 120.0° |
| O2 | C2 | C1 | 118.1° | 120.0° |
| O4 | C2 | C1 | 120.0° | 120.0° |
| C2 | O4 | H13 | 109.5° | 117.0° |
| C2 | C1 | C11 | 109.8° | 109.5° |
| C2 | C1 | H1 | 109.4° | 109.5° |
| C2 | C1 | H2 | 109.4° | 109.5° |
| C1 | C11 | C6 | 108.8° | 109.5° |
| C1 | C11 | C5 | 112.3° | 109.5° |
| C11 | C1 | H1 | 109.4° | 109.4° |
| C11 | C1 | H2 | 109.4° | 109.5° |
| C1 | C11 | H14 | 106.9° | 109.5° |
| C6 | C11 | C5 | 114.9° | 109.5° |
| C11 | C6 | H9 | 109.5° | 109.4° |
| C11 | C6 | H10 | 109.5° | 109.5° |
| C11 | C6 | H11 | 109.5° | 109.5° |
| C6 | C11 | H14 | 106.9° | 109.4° |
| C11 | C5 | N3 | 123.8° | 119.8° |
| C11 | C5 | C3 | 119.1° | 119.7° |
| C5 | C11 | H14 | 106.6° | 109.5° |
| C5 | N3 | N5 | 121.1° | 122.0° |
| N3 | C5 | C3 | 117.0° | 120.5° |
| N3 | N5 | C4 | 116.9° | 119.8° |
| N3 | N5 | C8 | 127.1° | 120.5° |
| C5 | C3 | O1 | 117.9° | 120.8° |
| C5 | C3 | C9 | 121.7° | 118.5° |
| C4 | N5 | C8 | 115.9° | 119.7° |
| N5 | C4 | H6 | 109.5° | 109.4° |
| N5 | C4 | H7 | 109.5° | 109.5° |
| N5 | C4 | H8 | 109.5° | 109.4° |
| N5 | C8 | C9 | 115.7° | 119.1° |
| N5 | C8 | N4 | 121.6° | 121.7° |
| O1 | C3 | C9 | 120.4° | 120.7° |
| C3 | C9 | C8 | 117.4° | 119.3° |
| C3 | C9 | C10 | 123.6° | 122.2° |
| C9 | C8 | N4 | 122.7° | 119.2° |
| C8 | C9 | C10 | 119.0° | 118.5° |
| C8 | N4 | C7 | 120.5° | 121.7° |
| C9 | C10 | O3 | 121.5° | 121.3° |
| C9 | C10 | N2 | 118.8° | 117.4° |
| N4 | C7 | N2 | 118.3° | 123.0° |
| N4 | C7 | N1 | 121.1° | 118.5° |
| O3 | C10 | N2 | 119.6° | 121.3° |
| C10 | N2 | C7 | 120.7° | 120.2° |
| C10 | N2 | H5 | 119.7° | 119.9° |
| N2 | C7 | N1 | 120.6° | 118.5° |
| C7 | N2 | H5 | 119.7° | 120.0° |
| C7 | N1 | H3 | 120.0° | 120.0° |
| C7 | N1 | H4 | 120.0° | 120.0° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H3 | N1 | H4 | 120.0° | 120.0° |
| H6 | C4 | H7 | 109.5° | 109.5° |
| H6 | C4 | H8 | 109.5° | 109.4° |
| H7 | C4 | H8 | 109.5° | 109.5° |
| H9 | C6 | H10 | 109.4° | 109.4° |
| H9 | C6 | H11 | 109.5° | 109.5° |
| H10 | C6 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C2 | O4 | C1 | 176.2° | 179.9° |
| O2 | C2 | C1 | C11 | 134.7° | 0.1° |
| O2 | C2 | C1 | H1 | 105.3° | 119.9° |
| O2 | C2 | C1 | H2 | 14.7° | 120.0° |
| O2 | C2 | O4 | H13 | 0.0° | 0.1° |
| O4 | C2 | C1 | C11 | 41.7° | 180.0° |
| O4 | C2 | C1 | H1 | 78.3° | 60.0° |
| O4 | C2 | C1 | H2 | 161.7° | 60.1° |
| C2 | C1 | C11 | H1 | 120.0° | 120.0° |
| C2 | C1 | C11 | H2 | 120.0° | 120.0° |
| C2 | C1 | C11 | C6 | 165.9° | 65.0° |
| C2 | C1 | C11 | C5 | 65.8° | 175.0° |
| C2 | C1 | H1 | H2 | 119.9° | 120.0° |
| C1 | C2 | O4 | H13 | 176.2° | 180.0° |
| C2 | C1 | C11 | H14 | 50.8° | 55.0° |
| C1 | C11 | C6 | C5 | 126.9° | 120.0° |
| C1 | C11 | C6 | H14 | 115.1° | 120.0° |
| C1 | C11 | C5 | H14 | 116.8° | 120.0° |
| C1 | C11 | C5 | N3 | 27.9° | 5.1° |
| C1 | C11 | C5 | C3 | 150.8° | 175.0° |
| C11 | C1 | H1 | H2 | 119.8° | 120.0° |
| C1 | C11 | C6 | H9 | 180.0° | 60.0° |
| C1 | C11 | C6 | H10 | 60.0° | 180.0° |
| C1 | C11 | C6 | H11 | 60.0° | 60.0° |
| C6 | C11 | C5 | H14 | 118.2° | 120.0° |
| C6 | C11 | C5 | N3 | 97.1° | 115.0° |
| C6 | C11 | C5 | C3 | 84.2° | 65.0° |
| C6 | C11 | C1 | H1 | 45.9° | 55.0° |
| C6 | C11 | C1 | H2 | 74.0° | 175.0° |
| C11 | C6 | H9 | H10 | 120.0° | 120.0° |
| C11 | C6 | H9 | H11 | 120.0° | 120.0° |
| C11 | C6 | H10 | H11 | 120.0° | 120.0° |
| C11 | C5 | N3 | C3 | 178.7° | 179.9° |
| C11 | C5 | N3 | N5 | 179.3° | 180.0° |
| C11 | C5 | C3 | O1 | 0.6° | 0.0° |
| C11 | C5 | C3 | C9 | 179.5° | 179.7° |
| C5 | C11 | C1 | H1 | 174.2° | 65.0° |
| C5 | C11 | C1 | H2 | 54.3° | 55.0° |
| C5 | C11 | C6 | H9 | 53.2° | 60.0° |
| C5 | C11 | C6 | H10 | 173.2° | 60.0° |
| C5 | C11 | C6 | H11 | 66.8° | 180.0° |
| C5 | N3 | N5 | C4 | 179.8° | 180.0° |
| C5 | N3 | N5 | C8 | 0.4° | 0.3° |
| N3 | C5 | C3 | O1 | 179.3° | 179.9° |
| N3 | C5 | C3 | C9 | 0.8° | 0.2° |
| N3 | C5 | C11 | H14 | 144.7° | 125.0° |
| N5 | N3 | C5 | C3 | 0.6° | 0.1° |
| N3 | N5 | C4 | C8 | 179.8° | 179.7° |
| N3 | N5 | C8 | C9 | 0.4° | 0.2° |
| N3 | N5 | C8 | N4 | 179.7° | 179.8° |
| N3 | N5 | C4 | H6 | 0.0° | 0.1° |
| N3 | N5 | C4 | H7 | 120.0° | 120.0° |
| N3 | N5 | C4 | H8 | 120.0° | 120.0° |
| C5 | C3 | O1 | C9 | 179.9° | 179.7° |
| C5 | C3 | C9 | C8 | 0.8° | 0.3° |
| C5 | C3 | C9 | C10 | 179.7° | 179.8° |
| C3 | C5 | C11 | H14 | 34.0° | 55.0° |
| C4 | N5 | C8 | C9 | 179.9° | 180.0° |
| C4 | N5 | C8 | N4 | 0.5° | 0.0° |
| N5 | C4 | H6 | H7 | 120.0° | 120.0° |
| N5 | C4 | H6 | H8 | 120.0° | 119.9° |
| N5 | C4 | H7 | H8 | 120.0° | 120.0° |
| N5 | C8 | C9 | C3 | 0.5° | 0.1° |
| N5 | C8 | C9 | N4 | 179.3° | 180.0° |
| N5 | C8 | C9 | C10 | 180.0° | 180.0° |
| N5 | C8 | N4 | C7 | 179.6° | 179.9° |
| C8 | N5 | C4 | H6 | 179.8° | 179.7° |
| C8 | N5 | C4 | H7 | 59.8° | 60.3° |
| C8 | N5 | C4 | H8 | 60.2° | 59.8° |
| O1 | C3 | C9 | C8 | 179.4° | 180.0° |
| O1 | C3 | C9 | C10 | 0.1° | 0.0° |
| C3 | C9 | C8 | C10 | 179.5° | 179.9° |
| C3 | C9 | C8 | N4 | 179.9° | 180.0° |
| C3 | C9 | C10 | O3 | 0.6° | 0.0° |
| C3 | C9 | C10 | N2 | 179.4° | 180.0° |
| C9 | C8 | N4 | C7 | 0.3° | 0.0° |
| C8 | C9 | C10 | O3 | 179.9° | 179.9° |
| C8 | C9 | C10 | N2 | 0.1° | 0.0° |
| N4 | C8 | C9 | C10 | 0.6° | 0.0° |
| C8 | N4 | C7 | N2 | 0.8° | 0.0° |
| C8 | N4 | C7 | N1 | 179.8° | 180.0° |
| C9 | C10 | O3 | N2 | 180.0° | 180.0° |
| C9 | C10 | N2 | C7 | 1.1° | 0.0° |
| C9 | C10 | N2 | H5 | 178.9° | 180.0° |
| N4 | C7 | N2 | C10 | 1.4° | 0.0° |
| N4 | C7 | N2 | N1 | 179.0° | 180.0° |
| N4 | C7 | N1 | H3 | 0.0° | 179.9° |
| N4 | C7 | N1 | H4 | 180.0° | 0.0° |
| N4 | C7 | N2 | H5 | 178.6° | 179.9° |
| O3 | C10 | N2 | C7 | 178.9° | 180.0° |
| O3 | C10 | N2 | H5 | 1.1° | 0.0° |
| C10 | N2 | C7 | H5 | 180.0° | 179.9° |
| C10 | N2 | C7 | N1 | 179.5° | 180.0° |
| N2 | C7 | N1 | H3 | 179.0° | 0.1° |
| N2 | C7 | N1 | H4 | 1.0° | 180.0° |
| C7 | N1 | H3 | H4 | 180.0° | 179.9° |
| N1 | C7 | N2 | H5 | 0.5° | 0.1° |
| H1 | C1 | C11 | H14 | 69.2° | 175.0° |
| H2 | C1 | C11 | H14 | 170.9° | 65.0° |
| H6 | C4 | H7 | H8 | 120.0° | 120.0° |
| H9 | C6 | H10 | H11 | 120.0° | 120.0° |
| H9 | C6 | C11 | H14 | 64.9° | NaN° |
| H10 | C6 | C11 | H14 | 55.1° | 60.1° |
| H11 | C6 | C11 | H14 | 175.1° | 60.0° |
