Q83
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C8 | sing | 1.54Å | 1.48Å | |
| C9 | C10 | sing | 1.51Å | 1.52Å | |
| C8 | N1 | sing | 1.47Å | 1.43Å | |
| O3 | C7 | doub | 1.21Å | 1.18Å | |
| C10 | C11 | doub | 1.38Å | 1.51Å | Aromatic |
| C10 | C15 | sing | 1.39Å | 1.34Å | Aromatic |
| N1 | C7 | sing | 1.35Å | 1.45Å | |
| N1 | C15 | sing | 1.40Å | 1.48Å | |
| C11 | C12 | sing | 1.38Å | 1.32Å | Aromatic |
| C7 | C6 | sing | 1.51Å | 1.53Å | |
| C15 | C14 | doub | 1.40Å | 1.52Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.54Å | Aromatic |
| C6 | C5 | sing | 1.53Å | 1.53Å | |
| C5 | C4 | sing | 1.53Å | 1.53Å | |
| C14 | C13 | sing | 1.38Å | 1.33Å | Aromatic |
| C13 | N2 | sing | 1.48Å | 1.45Å | |
| C4 | C3 | sing | 1.53Å | 1.53Å | |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| N2 | O5 | doub | 1.22Å | 1.17Å | |
| N2 | O4 | doub | 1.22Å | 1.17Å | |
| C2 | C1 | sing | 1.51Å | 1.53Å | |
| C1 | O2 | doub | 1.21Å | 1.26Å | |
| C1 | O1 | sing | 1.34Å | 1.26Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.08Å | 1.08Å | |
| C12 | H16 | sing | 1.08Å | 1.08Å | |
| C14 | H17 | sing | 1.08Å | 1.08Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| O1 | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C9 | C10 | 103.3° | 104.6° |
| C9 | C8 | N1 | 108.0° | 105.2° |
| C9 | C8 | H11 | 109.8° | 110.3° |
| C9 | C8 | H12 | 109.8° | 110.4° |
| C8 | C9 | H13 | 111.0° | 110.4° |
| C8 | C9 | H14 | 111.0° | 110.4° |
| C9 | C10 | C11 | 126.5° | 131.0° |
| C9 | C10 | C15 | 111.2° | 108.6° |
| C10 | C9 | H13 | 111.0° | 110.5° |
| C10 | C9 | H14 | 111.0° | 110.3° |
| C8 | N1 | C7 | 123.8° | 125.0° |
| C8 | N1 | C15 | 108.4° | 110.0° |
| N1 | C8 | H11 | 109.8° | 110.3° |
| N1 | C8 | H12 | 109.8° | 110.3° |
| O3 | C7 | N1 | 119.0° | 120.0° |
| O3 | C7 | C6 | 119.4° | 120.0° |
| C11 | C10 | C15 | 122.3° | 120.5° |
| C10 | C11 | C12 | 119.1° | 120.1° |
| C10 | C11 | H15 | 120.5° | 119.9° |
| C10 | C15 | N1 | 108.2° | 111.6° |
| C10 | C15 | C14 | 118.3° | 119.0° |
| C7 | N1 | C15 | 127.7° | 125.0° |
| N1 | C7 | C6 | 121.6° | 120.0° |
| N1 | C15 | C14 | 133.6° | 129.4° |
| C11 | C12 | C13 | 119.9° | 119.9° |
| C12 | C11 | H15 | 120.5° | 120.0° |
| C11 | C12 | H16 | 120.1° | 120.1° |
| C7 | C6 | C5 | 109.1° | 109.5° |
| C7 | C6 | H9 | 109.6° | 109.5° |
| C7 | C6 | H10 | 109.5° | 109.5° |
| C15 | C14 | C13 | 120.1° | 120.4° |
| C15 | C14 | H17 | 120.0° | 119.8° |
| C12 | C13 | C14 | 120.4° | 120.2° |
| C12 | C13 | N2 | 119.0° | 119.9° |
| C13 | C12 | H16 | 120.1° | 120.0° |
| C6 | C5 | C4 | 109.6° | 109.5° |
| C6 | C5 | H8 | 109.5° | 109.5° |
| C6 | C5 | H7 | 109.4° | 109.5° |
| C5 | C6 | H9 | 109.6° | 109.4° |
| C5 | C6 | H10 | 109.6° | 109.4° |
| C5 | C4 | C3 | 109.4° | 109.5° |
| C5 | C4 | H6 | 109.5° | 109.4° |
| C5 | C4 | H5 | 109.5° | 109.5° |
| C4 | C5 | H8 | 109.4° | 109.4° |
| C4 | C5 | H7 | 109.4° | 109.5° |
| C14 | C13 | N2 | 120.6° | 119.9° |
| C13 | C14 | H17 | 119.9° | 119.8° |
| C13 | N2 | O5 | 120.0° | 120.0° |
| C13 | N2 | O4 | 120.1° | 120.0° |
| C4 | C3 | C2 | 110.3° | 109.5° |
| C4 | C3 | H4 | 109.2° | 109.5° |
| C4 | C3 | H3 | 109.3° | 109.5° |
| C3 | C4 | H6 | 109.5° | 109.5° |
| C3 | C4 | H5 | 109.5° | 109.5° |
| C3 | C2 | C1 | 110.1° | 109.5° |
| C3 | C2 | H2 | 109.3° | 109.5° |
| C3 | C2 | H1 | 109.3° | 109.5° |
| C2 | C3 | H4 | 109.3° | 109.5° |
| C2 | C3 | H3 | 109.2° | 109.5° |
| O5 | N2 | O4 | 119.8° | 120.0° |
| C2 | C1 | O2 | 120.0° | 120.0° |
| C2 | C1 | O1 | 120.1° | 120.0° |
| C1 | C2 | H2 | 109.3° | 109.5° |
| C1 | C2 | H1 | 109.3° | 109.5° |
| O2 | C1 | O1 | 119.9° | 120.0° |
| C1 | O1 | H18 | 109.5° | 116.9° |
| H2 | C2 | H1 | 109.5° | 109.4° |
| H4 | C3 | H3 | 109.5° | 109.4° |
| H6 | C4 | H5 | 109.5° | 109.5° |
| H8 | C5 | H7 | 109.5° | 109.5° |
| H9 | C6 | H10 | 109.5° | 109.5° |
| H11 | C8 | H12 | 109.5° | 110.2° |
| H13 | C9 | H14 | 109.5° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C9 | C10 | H13 | 119.0° | 118.8° |
| C8 | C9 | C10 | H14 | 119.0° | 118.7° |
| C9 | C8 | N1 | H11 | 119.7° | 118.9° |
| C9 | C8 | N1 | H12 | 119.8° | 119.0° |
| C8 | C9 | C10 | C11 | 174.6° | 179.8° |
| C8 | C9 | C10 | C15 | 5.4° | 0.0° |
| C9 | C8 | N1 | C7 | 171.0° | 180.0° |
| C9 | C8 | N1 | C15 | 9.1° | 0.2° |
| C9 | C8 | H11 | H12 | 120.7° | 122.1° |
| C8 | C9 | H13 | H14 | 122.9° | 122.4° |
| C10 | C9 | C8 | N1 | 8.7° | 0.1° |
| C9 | C10 | C11 | C15 | 179.9° | 179.7° |
| C9 | C10 | C15 | N1 | 0.1° | 0.2° |
| C9 | C10 | C11 | C12 | 180.0° | 179.8° |
| C9 | C10 | C15 | C14 | 180.0° | 179.8° |
| C10 | C9 | C8 | H11 | 111.0° | 119.1° |
| C10 | C9 | C8 | H12 | 128.5° | 118.9° |
| C9 | C10 | C11 | H15 | 0.0° | 0.3° |
| C10 | C9 | H13 | H14 | 122.8° | 122.4° |
| C8 | N1 | C7 | O3 | 0.1° | 179.7° |
| C8 | N1 | C15 | C10 | 5.7° | 0.3° |
| C8 | N1 | C7 | C15 | 179.9° | 179.7° |
| C8 | N1 | C7 | C6 | 180.0° | 0.3° |
| C8 | N1 | C15 | C14 | 174.2° | 179.7° |
| N1 | C8 | H11 | H12 | 120.7° | 122.1° |
| N1 | C8 | C9 | H13 | 110.3° | 118.8° |
| N1 | C8 | C9 | H14 | 127.7° | 118.8° |
| O3 | C7 | N1 | C6 | 180.0° | 180.0° |
| O3 | C7 | N1 | C15 | 180.0° | 0.0° |
| O3 | C7 | C6 | C5 | 5.2° | 0.0° |
| O3 | C7 | C6 | H9 | 114.8° | 119.9° |
| O3 | C7 | C6 | H10 | 125.1° | 120.0° |
| C11 | C10 | C15 | N1 | 180.0° | 179.9° |
| C10 | C11 | C12 | H15 | 180.0° | 179.9° |
| C11 | C10 | C15 | C14 | 0.1° | 0.0° |
| C10 | C11 | C12 | C13 | 0.0° | 0.1° |
| C10 | C11 | C12 | H16 | 180.0° | 180.0° |
| C11 | C10 | C9 | H13 | 66.3° | 61.4° |
| C11 | C10 | C9 | H14 | 55.6° | 61.0° |
| C10 | C15 | N1 | C7 | 174.4° | 180.0° |
| C10 | C15 | N1 | C14 | 179.9° | 179.9° |
| C15 | C10 | C11 | C12 | 0.0° | 0.1° |
| C10 | C15 | C14 | C13 | 0.1° | 0.1° |
| C15 | C10 | C11 | H15 | 179.9° | 180.0° |
| C10 | C15 | C14 | H17 | 179.9° | 179.9° |
| C15 | C10 | C9 | H13 | 113.6° | 118.8° |
| C15 | C10 | C9 | H14 | 124.5° | 118.7° |
| C7 | N1 | C15 | C14 | 5.7° | 0.1° |
| N1 | C7 | C6 | C5 | 174.9° | 180.0° |
| N1 | C7 | C6 | H9 | 65.2° | 60.0° |
| N1 | C7 | C6 | H10 | 54.9° | 60.1° |
| C7 | N1 | C8 | H11 | 69.3° | 61.1° |
| C7 | N1 | C8 | H12 | 51.2° | 60.9° |
| C15 | N1 | C7 | C6 | 0.1° | 180.0° |
| N1 | C15 | C14 | C13 | 180.0° | 180.0° |
| C15 | N1 | C8 | H11 | 110.6° | 119.2° |
| C15 | N1 | C8 | H12 | 128.9° | 118.8° |
| N1 | C15 | C14 | H17 | 0.1° | 0.2° |
| C11 | C12 | C13 | H16 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.1° | 0.0° |
| C11 | C12 | C13 | N2 | 179.8° | 180.0° |
| C7 | C6 | C5 | H9 | 120.0° | 120.0° |
| C7 | C6 | C5 | H10 | 119.9° | 120.0° |
| C7 | C6 | C5 | C4 | 170.2° | 180.0° |
| C7 | C6 | C5 | H8 | 50.2° | 60.0° |
| C7 | C6 | C5 | H7 | 69.8° | 60.0° |
| C7 | C6 | H9 | H10 | 120.2° | 120.1° |
| C15 | C14 | C13 | C12 | 0.0° | 0.1° |
| C15 | C14 | C13 | H17 | 180.0° | 179.8° |
| C15 | C14 | C13 | N2 | 179.9° | 179.9° |
| C12 | C13 | C14 | N2 | 179.9° | 180.0° |
| C12 | C13 | N2 | O5 | 113.5° | 0.0° |
| C12 | C13 | N2 | O4 | 65.9° | 180.0° |
| C13 | C12 | C11 | H15 | 180.0° | 180.0° |
| C12 | C13 | C14 | H17 | 180.0° | 179.9° |
| C6 | C5 | C4 | H8 | 120.0° | 120.0° |
| C6 | C5 | C4 | H7 | 120.0° | 120.1° |
| C6 | C5 | C4 | C3 | 177.5° | 180.0° |
| C6 | C5 | C4 | H6 | 62.5° | 60.1° |
| C6 | C5 | C4 | H5 | 57.5° | 60.0° |
| C6 | C5 | H8 | H7 | 119.9° | 120.1° |
| C5 | C6 | H9 | H10 | 120.2° | 120.0° |
| C5 | C4 | C3 | H6 | 120.0° | 119.9° |
| C5 | C4 | C3 | H5 | 120.0° | 120.0° |
| C5 | C4 | C3 | C2 | 116.2° | 180.0° |
| C5 | C4 | C3 | H4 | 123.6° | 60.0° |
| C5 | C4 | C3 | H3 | 3.9° | 59.9° |
| C5 | C4 | H6 | H5 | 120.0° | 120.0° |
| C4 | C5 | H8 | H7 | 119.9° | 120.0° |
| C4 | C5 | C6 | H9 | 69.8° | 60.1° |
| C4 | C5 | C6 | H10 | 50.3° | 60.0° |
| C14 | C13 | N2 | O5 | 66.4° | 180.0° |
| C14 | C13 | N2 | O4 | 114.2° | 0.0° |
| C14 | C13 | C12 | H16 | 180.0° | 180.0° |
| C13 | N2 | O5 | O4 | 179.4° | 180.0° |
| N2 | C13 | C12 | H16 | 0.1° | 0.0° |
| N2 | C13 | C14 | H17 | 0.1° | 0.1° |
| C4 | C3 | C2 | H4 | 120.1° | 120.0° |
| C4 | C3 | C2 | H3 | 120.1° | 120.0° |
| C4 | C3 | C2 | C1 | 159.0° | 180.0° |
| C4 | C3 | C2 | H2 | 80.9° | 60.0° |
| C4 | C3 | C2 | H1 | 38.9° | 60.0° |
| C4 | C3 | H4 | H3 | 119.6° | 120.0° |
| C3 | C4 | H6 | H5 | 120.1° | 120.1° |
| C3 | C4 | C5 | H8 | 57.5° | 60.0° |
| C3 | C4 | C5 | H7 | 62.5° | 59.9° |
| C3 | C2 | C1 | H2 | 120.1° | 120.1° |
| C3 | C2 | C1 | H1 | 120.1° | 120.0° |
| C3 | C2 | C1 | O2 | 139.6° | 0.0° |
| C3 | C2 | C1 | O1 | 40.3° | 179.8° |
| C3 | C2 | H2 | H1 | 119.7° | 120.0° |
| C2 | C3 | H4 | H3 | 119.6° | 120.0° |
| C2 | C3 | C4 | H6 | 3.7° | 60.0° |
| C2 | C3 | C4 | H5 | 123.8° | 60.0° |
| C2 | C1 | O2 | O1 | 179.9° | 179.8° |
| C1 | C2 | H2 | H1 | 119.7° | 120.0° |
| C1 | C2 | C3 | H4 | 38.8° | 60.0° |
| C1 | C2 | C3 | H3 | 80.9° | 60.0° |
| C2 | C1 | O1 | H18 | 179.9° | 179.7° |
| O2 | C1 | C2 | H2 | 19.5° | 120.1° |
| O2 | C1 | C2 | H1 | 100.3° | 120.0° |
| O2 | C1 | O1 | H18 | 0.0° | 0.1° |
| O1 | C1 | C2 | H2 | 160.4° | 59.7° |
| O1 | C1 | C2 | H1 | 79.8° | 60.2° |
| H2 | C2 | C3 | H4 | 158.9° | 180.0° |
| H2 | C2 | C3 | H3 | 39.2° | 60.0° |
| H1 | C2 | C3 | H4 | 81.2° | 60.0° |
| H1 | C2 | C3 | H3 | 159.0° | 180.0° |
| H4 | C3 | C4 | H6 | 116.4° | 179.9° |
| H4 | C3 | C4 | H5 | 3.6° | 60.0° |
| H3 | C3 | C4 | H6 | 123.8° | 60.0° |
| H3 | C3 | C4 | H5 | 116.1° | 179.9° |
| H6 | C4 | C5 | H8 | 177.5° | 180.0° |
| H6 | C4 | C5 | H7 | 57.5° | 60.0° |
| H5 | C4 | C5 | H8 | 62.5° | 60.0° |
| H5 | C4 | C5 | H7 | 177.5° | 180.0° |
| H8 | C5 | C6 | H9 | 170.2° | 180.0° |
| H8 | C5 | C6 | H10 | 69.7° | 60.0° |
| H7 | C5 | C6 | H9 | 50.2° | 60.0° |
| H7 | C5 | C6 | H10 | 170.3° | 180.0° |
| H11 | C8 | C9 | H13 | 130.0° | 0.2° |
| H11 | C8 | C9 | H14 | 8.0° | 122.3° |
| H12 | C8 | C9 | H13 | 9.5° | 122.2° |
| H12 | C8 | C9 | H14 | 112.5° | 0.2° |
| H15 | C11 | C12 | H16 | 0.0° | 0.1° |
