Q87
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.41Å | 1.46Å | |
| C1 | C | sing | 1.51Å | 1.50Å | |
| O6 | C11 | doub | 1.22Å | 1.23Å | |
| C2 | N | doub | 1.31Å | 1.29Å | |
| C11 | C3 | sing | 1.47Å | 1.45Å | |
| C11 | N3 | sing | 1.35Å | 1.38Å | |
| N | C3 | sing | 1.34Å | 1.39Å | |
| C3 | C4 | doub | 1.41Å | 1.41Å | |
| N3 | C10 | sing | 1.34Å | 1.37Å | |
| C4 | N1 | sing | 1.36Å | 1.38Å | |
| C4 | N2 | sing | 1.37Å | 1.36Å | |
| C10 | N2 | sing | 1.34Å | 1.37Å | |
| C10 | O5 | doub | 1.22Å | 1.23Å | |
| O3 | C8 | sing | 1.43Å | 1.42Å | |
| O1 | C6 | sing | 1.43Å | 1.43Å | |
| N1 | C5 | sing | 1.46Å | 1.46Å | |
| C8 | C7 | sing | 1.53Å | 1.53Å | |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| C7 | C6 | sing | 1.53Å | 1.53Å | |
| C7 | O2 | sing | 1.43Å | 1.43Å | |
| C6 | C5 | sing | 1.53Å | 1.52Å | |
| O4 | C9 | sing | 1.43Å | 1.42Å | |
| C5 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| N1 | H5 | sing | 0.97Å | 1.00Å | |
| N3 | H6 | sing | 0.97Å | 1.00Å | |
| C2 | H7 | sing | 1.08Å | 1.08Å | |
| O2 | H8 | sing | 0.97Å | 0.95Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å | |
| O1 | H18 | sing | 0.97Å | 0.95Å | |
| O3 | H19 | sing | 0.97Å | 0.95Å | |
| O4 | H20 | sing | 0.97Å | 0.95Å | |
| C1 | O7 | doub | 1.22Å | 1.43Å | |
| N2 | H12 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C | 116.0° | 120.0° |
| C1 | C2 | N | 118.3° | 120.0° |
| C1 | C2 | H7 | 120.8° | 120.0° |
| C2 | C1 | O7 | 132.4° | 120.0° |
| C1 | C | H9 | 109.5° | 109.5° |
| C1 | C | H10 | 109.5° | 109.5° |
| C1 | C | H11 | 109.5° | 109.5° |
| C | C1 | O7 | 110.4° | 120.0° |
| O6 | C11 | C3 | 126.8° | 120.6° |
| O6 | C11 | N3 | 119.6° | 120.7° |
| C2 | N | C3 | 120.6° | 120.0° |
| N | C2 | H7 | 120.8° | 119.9° |
| C3 | C11 | N3 | 113.5° | 118.6° |
| C11 | C3 | N | 125.3° | 121.1° |
| C11 | C3 | C4 | 121.6° | 117.8° |
| C11 | N3 | C10 | 126.8° | 120.9° |
| C11 | N3 | H6 | 116.6° | 119.6° |
| N | C3 | C4 | 112.6° | 121.1° |
| C3 | C4 | N1 | 122.9° | 120.6° |
| C3 | C4 | N2 | 118.0° | 118.9° |
| N3 | C10 | N2 | 116.2° | 122.5° |
| N3 | C10 | O5 | 121.7° | 118.7° |
| C10 | N3 | H6 | 116.6° | 119.6° |
| N1 | C4 | N2 | 119.1° | 120.5° |
| C4 | N1 | C5 | 121.7° | 120.0° |
| C4 | N1 | H5 | 106.3° | 119.9° |
| C4 | N2 | C10 | 123.8° | 121.4° |
| C4 | N2 | H12 | 118.1° | 119.3° |
| N2 | C10 | O5 | 122.1° | 118.8° |
| C10 | N2 | H12 | 118.1° | 119.3° |
| O3 | C8 | C7 | 108.0° | 109.5° |
| O3 | C8 | C9 | 108.6° | 109.4° |
| O3 | C8 | H4 | 110.7° | 109.5° |
| C8 | O3 | H19 | 109.5° | 114.1° |
| O1 | C6 | C7 | 113.0° | 109.5° |
| O1 | C6 | C5 | 108.9° | 109.5° |
| O1 | C6 | H3 | 108.9° | 109.5° |
| C6 | O1 | H18 | 109.5° | 114.0° |
| N1 | C5 | C6 | 118.1° | 109.4° |
| N1 | C5 | H1 | 107.3° | 109.5° |
| N1 | C5 | H2 | 107.3° | 109.5° |
| C5 | N1 | H5 | 106.4° | 120.1° |
| C7 | C8 | C9 | 111.3° | 109.5° |
| C8 | C7 | C6 | 112.3° | 109.5° |
| C8 | C7 | O2 | 110.3° | 109.5° |
| C7 | C8 | H4 | 109.1° | 109.5° |
| C8 | C7 | H15 | 108.2° | 109.4° |
| C8 | C9 | O4 | 110.8° | 109.5° |
| C9 | C8 | H4 | 109.2° | 109.4° |
| C8 | C9 | H16 | 109.1° | 109.5° |
| C8 | C9 | H17 | 109.1° | 109.5° |
| C6 | C7 | O2 | 108.3° | 109.5° |
| C7 | C6 | C5 | 110.6° | 109.5° |
| C7 | C6 | H3 | 107.6° | 109.4° |
| C6 | C7 | H15 | 108.2° | 109.5° |
| C7 | O2 | H8 | 109.5° | 114.0° |
| O2 | C7 | H15 | 109.5° | 109.5° |
| C6 | C5 | H1 | 107.3° | 109.5° |
| C6 | C5 | H2 | 107.3° | 109.5° |
| C5 | C6 | H3 | 107.7° | 109.5° |
| O4 | C9 | H16 | 109.2° | 109.5° |
| O4 | C9 | H17 | 109.2° | 109.5° |
| C9 | O4 | H20 | 109.5° | 114.0° |
| H1 | C5 | H2 | 109.5° | 109.5° |
| H9 | C | H10 | 109.4° | 109.5° |
| H9 | C | H11 | 109.4° | 109.5° |
| H10 | C | H11 | 109.5° | 109.4° |
| H16 | C9 | H17 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C | O7 | 169.2° | 180.0° |
| C1 | C2 | N | H7 | 180.0° | 180.0° |
| C1 | C2 | N | C3 | 177.6° | 174.7° |
| C2 | C1 | C | H9 | 169.2° | 60.0° |
| C2 | C1 | C | H10 | 49.2° | 180.0° |
| C2 | C1 | C | H11 | 70.8° | 60.1° |
| C | C1 | C2 | N | 11.1° | 180.0° |
| C | C1 | C2 | H7 | 168.9° | 0.0° |
| C1 | C | H9 | H10 | 120.0° | 120.0° |
| C1 | C | H9 | H11 | 120.0° | 120.0° |
| C1 | C | H10 | H11 | 120.0° | 120.0° |
| O6 | C11 | C3 | N3 | 177.4° | 179.9° |
| O6 | C11 | C3 | N | 4.0° | 0.1° |
| O6 | C11 | C3 | C4 | 174.7° | 180.0° |
| O6 | C11 | N3 | C10 | 178.1° | 179.8° |
| O6 | C11 | N3 | H6 | 1.9° | 0.1° |
| C2 | N | C3 | C11 | 0.4° | 47.8° |
| C2 | N | C3 | C4 | 171.9° | 132.1° |
| N | C2 | C1 | O7 | 177.4° | 0.0° |
| C11 | C3 | N | C4 | 171.5° | 179.9° |
| C3 | C11 | N3 | C10 | 0.5° | 0.3° |
| C11 | C3 | C4 | N1 | 177.6° | 180.0° |
| C11 | C3 | C4 | N2 | 3.5° | 0.2° |
| C3 | C11 | N3 | H6 | 179.5° | 180.0° |
| N3 | C11 | C3 | N | 173.4° | 179.9° |
| N3 | C11 | C3 | C4 | 2.7° | 0.0° |
| C11 | N3 | C10 | H6 | 180.0° | 179.7° |
| C11 | N3 | C10 | N2 | 2.7° | 0.3° |
| C11 | N3 | C10 | O5 | 176.1° | 180.0° |
| N | C3 | C4 | N1 | 5.8° | 0.1° |
| N | C3 | C4 | N2 | 175.4° | 179.7° |
| C3 | N | C2 | H7 | 2.4° | 5.3° |
| C3 | C4 | N1 | N2 | 178.9° | 179.8° |
| C3 | C4 | N2 | C10 | 1.2° | 0.2° |
| C3 | C4 | N1 | C5 | 167.2° | 179.7° |
| C3 | C4 | N1 | H5 | 71.1° | 0.2° |
| C3 | C4 | N2 | H12 | 178.8° | 179.7° |
| N3 | C10 | N2 | C4 | 1.7° | 0.0° |
| N3 | C10 | N2 | O5 | 178.8° | 179.7° |
| N3 | C10 | N2 | H12 | 178.3° | 180.0° |
| N1 | C4 | N2 | C10 | 179.9° | 180.0° |
| C4 | N1 | C5 | H5 | 121.7° | 179.9° |
| C4 | N1 | C5 | C6 | 103.1° | 180.0° |
| C4 | N1 | C5 | H1 | 135.7° | 60.0° |
| C4 | N1 | C5 | H2 | 18.1° | 60.1° |
| N1 | C4 | N2 | H12 | 0.1° | 0.1° |
| C4 | N2 | C10 | H12 | 180.0° | 179.9° |
| C4 | N2 | C10 | O5 | 177.0° | 179.8° |
| N2 | C4 | N1 | C5 | 14.0° | 0.1° |
| N2 | C4 | N1 | H5 | 107.7° | 180.0° |
| N2 | C10 | N3 | H6 | 177.3° | 180.0° |
| O5 | C10 | N3 | H6 | 3.9° | 0.3° |
| O5 | C10 | N2 | H12 | 3.0° | 0.3° |
| O3 | C8 | C7 | C9 | 119.1° | 120.0° |
| O3 | C8 | C7 | H4 | 120.3° | 120.0° |
| O3 | C8 | C9 | H4 | 120.7° | 120.0° |
| O3 | C8 | C7 | C6 | 178.8° | 60.0° |
| O3 | C8 | C7 | O2 | 57.9° | 180.0° |
| O3 | C8 | C9 | O4 | 53.7° | 65.0° |
| O3 | C8 | C7 | H15 | 61.9° | 59.9° |
| O3 | C8 | C9 | H16 | 173.9° | 175.0° |
| O3 | C8 | C9 | H17 | 66.5° | 55.0° |
| O1 | C6 | C5 | N1 | 50.5° | 60.0° |
| O1 | C6 | C7 | C8 | 69.5° | 60.0° |
| O1 | C6 | C7 | C5 | 122.5° | 120.0° |
| O1 | C6 | C7 | H3 | 120.2° | 120.0° |
| O1 | C6 | C7 | O2 | 168.4° | 180.0° |
| O1 | C6 | C5 | H3 | 117.9° | 120.0° |
| O1 | C6 | C5 | H1 | 70.8° | 60.0° |
| O1 | C6 | C5 | H2 | 171.7° | 180.0° |
| O1 | C6 | C7 | H15 | 49.8° | 59.9° |
| N1 | C5 | C6 | C7 | 74.3° | 180.0° |
| N1 | C5 | C6 | H1 | 121.3° | 120.0° |
| N1 | C5 | C6 | H2 | 121.2° | 120.0° |
| N1 | C5 | H1 | H2 | 116.1° | 120.0° |
| N1 | C5 | C6 | H3 | 168.4° | 60.0° |
| C7 | C8 | C9 | H4 | 120.5° | 120.1° |
| C8 | C7 | C6 | O2 | 122.1° | 120.0° |
| C8 | C7 | C6 | H15 | 119.3° | 120.0° |
| C8 | C7 | O2 | H15 | 118.9° | 120.0° |
| C8 | C7 | C6 | C5 | 168.0° | 180.0° |
| C7 | C8 | C9 | O4 | 172.4° | 175.0° |
| C8 | C7 | C6 | H3 | 50.7° | 60.0° |
| C8 | C7 | O2 | H8 | 180.0° | 60.0° |
| C7 | C8 | C9 | H16 | 67.4° | 55.0° |
| C7 | C8 | C9 | H17 | 52.2° | 65.0° |
| C7 | C8 | O3 | H19 | 180.0° | 60.0° |
| C9 | C8 | C7 | C6 | 59.7° | 180.0° |
| C9 | C8 | C7 | O2 | 61.2° | 60.0° |
| C8 | C9 | O4 | H16 | 120.2° | 120.0° |
| C8 | C9 | O4 | H17 | 120.2° | 120.1° |
| C9 | C8 | C7 | H15 | 179.1° | 60.0° |
| C8 | C9 | H16 | H17 | 119.4° | 120.0° |
| C9 | C8 | O3 | H19 | 59.3° | 60.0° |
| C8 | C9 | O4 | H20 | 180.0° | 179.9° |
| C6 | C7 | O2 | H15 | 117.8° | 120.0° |
| C7 | C6 | C5 | H3 | 117.3° | 120.0° |
| C7 | C6 | C5 | H1 | 164.4° | 60.0° |
| C7 | C6 | C5 | H2 | 46.9° | 60.0° |
| C6 | C7 | C8 | H4 | 60.9° | 60.0° |
| C6 | C7 | O2 | H8 | 56.7° | 59.9° |
| C7 | C6 | O1 | H18 | 180.0° | 60.0° |
| O2 | C7 | C6 | C5 | 46.0° | 60.0° |
| O2 | C7 | C6 | H3 | 71.4° | 60.0° |
| O2 | C7 | C8 | H4 | 178.2° | 60.0° |
| C6 | C5 | H1 | H2 | 116.1° | 120.0° |
| C6 | C5 | N1 | H5 | 18.6° | 0.0° |
| C5 | C6 | C7 | H15 | 72.7° | 60.0° |
| C5 | C6 | O1 | H18 | 56.6° | 60.0° |
| O4 | C9 | C8 | H4 | 67.0° | 54.9° |
| O4 | C9 | H16 | H17 | 119.4° | 119.9° |
| H1 | C5 | C6 | H3 | 47.1° | 180.0° |
| H1 | C5 | N1 | H5 | 102.6° | 119.9° |
| H2 | C5 | C6 | H3 | 70.4° | 60.0° |
| H2 | C5 | N1 | H5 | 139.8° | 120.0° |
| H3 | C6 | C7 | H15 | 170.0° | 179.9° |
| H3 | C6 | O1 | H18 | 60.6° | 180.0° |
| H4 | C8 | C7 | H15 | 58.5° | 180.0° |
| H4 | C8 | C9 | H16 | 53.2° | 65.1° |
| H4 | C8 | C9 | H17 | 172.7° | 175.0° |
| H4 | C8 | O3 | H19 | 60.6° | 180.0° |
| H7 | C2 | C1 | O7 | 2.6° | 180.0° |
| H8 | O2 | C7 | H15 | 61.1° | 180.0° |
| H9 | C | H10 | H11 | 119.9° | 120.0° |
| H9 | C | C1 | O7 | 0.0° | 120.0° |
| H10 | C | C1 | O7 | 120.0° | 0.0° |
| H11 | C | C1 | O7 | 120.0° | 120.0° |
| H16 | C9 | O4 | H20 | 59.8° | 60.0° |
| H17 | C9 | O4 | H20 | 59.8° | 59.9° |
