P93
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C | doub | 1.35Å | 1.38Å | Aromatic |
| C1 | O | sing | 1.34Å | 1.35Å | Aromatic |
| C | C3 | sing | 1.41Å | 1.39Å | Aromatic |
| O | C2 | sing | 1.34Å | 1.40Å | Aromatic |
| C3 | C2 | doub | 1.35Å | 1.35Å | Aromatic |
| C3 | C4 | sing | 1.51Å | 1.48Å | |
| C9 | C8 | sing | 1.55Å | 1.54Å | |
| C9 | N1 | sing | 1.47Å | 1.45Å | |
| C8 | C7 | sing | 1.55Å | 1.50Å | |
| N | C4 | sing | 1.47Å | 1.44Å | |
| N | C5 | sing | 1.35Å | 1.32Å | |
| N1 | C5 | sing | 1.35Å | 1.35Å | |
| N1 | C6 | sing | 1.47Å | 1.48Å | |
| C5 | O1 | doub | 1.22Å | 1.25Å | |
| C7 | C6 | sing | 1.54Å | 1.52Å | |
| C9 | H1 | sing | 1.09Å | 1.10Å | |
| C8 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| N | H5 | sing | 0.97Å | 1.00Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.08Å | 1.08Å | |
| C2 | H9 | sing | 1.08Å | 1.08Å | |
| C1 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C6 | H14 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | O | 106.5° | 108.4° |
| C1 | C | C3 | 106.9° | 106.8° |
| C1 | C | H8 | 126.5° | 126.6° |
| C | C1 | H10 | 126.8° | 125.8° |
| C1 | O | C2 | 111.9° | 109.5° |
| O | C1 | H10 | 126.7° | 125.8° |
| C | C3 | C2 | 110.7° | 106.8° |
| C | C3 | C4 | 126.1° | 126.6° |
| C3 | C | H8 | 126.6° | 126.6° |
| O | C2 | C3 | 104.0° | 108.4° |
| O | C2 | H9 | 128.0° | 125.8° |
| C2 | C3 | C4 | 123.2° | 126.6° |
| C3 | C2 | H9 | 128.0° | 125.7° |
| C3 | C4 | N | 112.7° | 109.5° |
| C3 | C4 | H6 | 108.6° | 109.5° |
| C3 | C4 | H7 | 108.6° | 109.5° |
| C8 | C9 | N1 | 100.8° | 104.8° |
| C9 | C8 | C7 | 112.8° | 101.6° |
| C8 | C9 | H1 | 111.6° | 110.4° |
| C9 | C8 | H2 | 108.6° | 111.0° |
| C8 | C9 | H11 | 111.6° | 110.4° |
| C9 | C8 | H12 | 108.7° | 111.1° |
| C9 | N1 | C5 | 120.3° | 125.6° |
| C9 | N1 | C6 | 115.6° | 108.7° |
| N1 | C9 | H1 | 111.6° | 110.4° |
| N1 | C9 | H11 | 111.6° | 110.4° |
| C8 | C7 | C6 | 104.4° | 102.8° |
| C7 | C8 | H2 | 108.7° | 111.0° |
| C8 | C7 | H3 | 110.7° | 110.7° |
| C7 | C8 | H12 | 108.6° | 111.0° |
| C8 | C7 | H13 | 110.7° | 110.7° |
| C4 | N | C5 | 118.1° | 120.0° |
| C4 | N | H5 | 121.0° | 119.9° |
| N | C4 | H6 | 108.7° | 109.5° |
| N | C4 | H7 | 108.7° | 109.4° |
| N | C5 | N1 | 117.6° | 120.0° |
| N | C5 | O1 | 118.6° | 120.0° |
| C5 | N | H5 | 121.0° | 120.0° |
| C5 | N1 | C6 | 124.1° | 125.7° |
| N1 | C5 | O1 | 123.5° | 119.9° |
| N1 | C6 | C7 | 105.8° | 107.3° |
| N1 | C6 | H4 | 110.4° | 109.9° |
| N1 | C6 | H14 | 110.4° | 109.9° |
| C6 | C7 | H3 | 110.7° | 110.9° |
| C7 | C6 | H4 | 110.4° | 110.0° |
| C6 | C7 | H13 | 110.7° | 110.6° |
| C7 | C6 | H14 | 110.4° | 109.8° |
| H1 | C9 | H11 | 109.5° | 110.4° |
| H2 | C8 | H12 | 109.5° | 110.9° |
| H3 | C7 | H13 | 109.5° | 110.8° |
| H4 | C6 | H14 | 109.5° | 110.0° |
| H6 | C4 | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | O | H10 | 180.0° | 179.8° |
| C1 | C | C3 | H8 | 180.0° | 179.9° |
| C | C1 | O | C2 | 2.7° | 0.4° |
| C1 | C | C3 | C2 | 0.2° | 0.1° |
| C1 | C | C3 | C4 | 179.3° | 179.7° |
| O | C1 | C | C3 | 1.7° | 0.2° |
| C1 | O | C2 | C3 | 2.5° | 0.4° |
| O | C1 | C | H8 | 178.3° | 179.7° |
| C1 | O | C2 | H9 | 177.5° | 179.6° |
| C | C3 | C2 | O | 1.4° | 0.3° |
| C | C3 | C2 | C4 | 179.5° | 179.7° |
| C | C3 | C4 | N | 10.2° | 89.6° |
| C | C3 | C4 | H6 | 110.3° | 150.4° |
| C | C3 | C4 | H7 | 130.7° | 30.3° |
| C | C3 | C2 | H9 | 178.7° | 179.7° |
| C3 | C | C1 | H10 | 178.3° | 180.0° |
| O | C2 | C3 | H9 | 180.0° | 180.0° |
| O | C2 | C3 | C4 | 179.2° | 180.0° |
| C2 | O | C1 | H10 | 177.3° | 179.8° |
| C2 | C3 | C4 | N | 169.2° | 90.0° |
| C2 | C3 | C4 | H6 | 70.3° | 30.0° |
| C2 | C3 | C4 | H7 | 48.7° | 150.1° |
| C2 | C3 | C | H8 | 179.8° | 179.9° |
| C3 | C4 | N | H6 | 120.5° | 120.0° |
| C3 | C4 | N | H7 | 120.5° | 120.0° |
| C3 | C4 | N | C5 | 155.5° | 180.0° |
| C3 | C4 | N | H5 | 24.4° | 0.0° |
| C3 | C4 | H6 | H7 | 118.5° | 120.0° |
| C4 | C3 | C | H8 | 0.7° | 0.4° |
| C4 | C3 | C2 | H9 | 0.8° | 0.0° |
| C8 | C9 | N1 | H1 | 118.6° | 118.9° |
| C8 | C9 | N1 | H11 | 118.6° | 118.8° |
| C9 | C8 | C7 | H2 | 120.5° | 118.0° |
| C9 | C8 | C7 | H12 | 120.5° | 118.1° |
| C8 | C9 | N1 | C5 | 170.5° | 155.8° |
| C8 | C9 | N1 | C6 | 6.9° | 23.9° |
| C9 | C8 | C7 | C6 | 3.2° | 35.7° |
| C8 | C9 | H1 | H11 | 124.1° | 122.3° |
| C9 | C8 | H2 | H12 | 118.5° | 123.9° |
| C9 | C8 | C7 | H3 | 116.0° | 82.8° |
| C9 | C8 | C7 | H13 | 122.4° | 153.9° |
| N1 | C9 | C8 | C7 | 2.0° | 37.1° |
| C9 | N1 | C5 | N | 3.9° | 0.5° |
| C9 | N1 | C5 | C6 | 177.3° | 179.7° |
| C9 | N1 | C5 | O1 | 177.0° | 179.7° |
| C9 | N1 | C6 | C7 | 9.3° | 0.7° |
| N1 | C9 | H1 | H11 | 124.0° | 122.3° |
| N1 | C9 | C8 | H2 | 118.6° | 155.1° |
| C9 | N1 | C6 | H4 | 110.1° | 120.3° |
| N1 | C9 | C8 | H12 | 122.4° | 81.1° |
| C9 | N1 | C6 | H14 | 128.7° | 118.6° |
| C8 | C7 | C6 | N1 | 7.0° | 22.5° |
| C8 | C7 | C6 | H3 | 119.2° | 118.4° |
| C8 | C7 | C6 | H13 | 119.2° | 118.2° |
| C7 | C8 | C9 | H1 | 116.6° | 81.8° |
| C7 | C8 | H2 | H12 | 118.5° | 123.9° |
| C8 | C7 | H3 | H13 | 122.3° | 123.2° |
| C8 | C7 | C6 | H4 | 112.4° | 97.0° |
| C7 | C8 | C9 | H11 | 120.5° | 155.9° |
| C8 | C7 | C6 | H14 | 126.4° | 141.9° |
| C4 | N | C5 | H5 | 180.0° | 179.9° |
| C4 | N | C5 | N1 | 170.0° | 179.7° |
| C4 | N | C5 | O1 | 3.5° | 0.1° |
| N | C4 | H6 | H7 | 118.5° | 119.9° |
| N | C5 | N1 | O1 | 173.1° | 179.8° |
| N | C5 | N1 | C6 | 173.4° | 179.8° |
| C5 | N | C4 | H6 | 84.0° | 60.0° |
| C5 | N | C4 | H7 | 35.1° | 60.0° |
| C5 | N1 | C6 | C7 | 168.1° | 179.1° |
| C5 | N1 | C9 | H1 | 70.9° | 85.3° |
| C5 | N1 | C6 | H4 | 72.5° | 59.5° |
| N1 | C5 | N | H5 | 10.0° | 0.2° |
| C5 | N1 | C9 | H11 | 52.0° | 37.0° |
| C5 | N1 | C6 | H14 | 48.7° | 61.6° |
| C6 | N1 | C5 | O1 | 0.3° | 0.0° |
| N1 | C6 | C7 | H4 | 119.4° | 119.5° |
| N1 | C6 | C7 | H14 | 119.4° | 119.4° |
| C6 | N1 | C9 | H1 | 111.6° | 95.0° |
| N1 | C6 | C7 | H3 | 112.2° | 95.9° |
| N1 | C6 | H4 | H14 | 121.7° | 121.1° |
| C6 | N1 | C9 | H11 | 125.5° | 142.8° |
| N1 | C6 | C7 | H13 | 126.2° | 140.7° |
| O1 | C5 | N | H5 | 176.5° | 180.0° |
| C6 | C7 | C8 | H2 | 123.7° | 153.7° |
| C6 | C7 | H3 | H13 | 122.3° | 123.3° |
| C7 | C6 | H4 | H14 | 121.7° | 121.0° |
| C6 | C7 | C8 | H12 | 117.3° | 82.4° |
| H1 | C9 | C8 | H2 | 122.9° | 36.2° |
| H1 | C9 | C8 | H12 | 3.9° | 160.0° |
| H2 | C8 | C7 | H3 | 4.5° | 35.2° |
| H2 | C8 | C9 | H11 | 0.0° | 86.1° |
| H2 | C8 | C7 | H13 | 117.1° | 88.1° |
| H3 | C7 | C6 | H4 | 128.4° | 144.6° |
| H3 | C7 | C8 | H12 | 123.5° | 159.0° |
| H3 | C7 | C6 | H14 | 7.2° | 23.5° |
| H4 | C6 | C7 | H13 | 6.8° | 21.2° |
| H5 | N | C4 | H6 | 96.0° | 120.0° |
| H5 | N | C4 | H7 | 144.9° | 120.0° |
| H8 | C | C1 | H10 | 1.7° | 0.1° |
| H11 | C9 | C8 | H12 | 119.0° | 37.8° |
| H12 | C8 | C7 | H13 | 1.9° | 35.7° |
| H13 | C7 | C6 | H14 | 114.4° | 99.9° |
