A1JFA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | O04 | sing | 1.43Å | 1.40Å | |
| O04 | C11 | sing | 1.36Å | 1.41Å | |
| C11 | C10 | doub | 1.39Å | 1.35Å | Aromatic |
| C11 | C13 | sing | 1.39Å | 1.37Å | Aromatic |
| C10 | C09 | sing | 1.38Å | 1.36Å | Aromatic |
| C13 | C01 | doub | 1.38Å | 1.38Å | Aromatic |
| C09 | C02 | doub | 1.39Å | 1.39Å | Aromatic |
| C01 | C02 | sing | 1.39Å | 1.36Å | Aromatic |
| C02 | C03 | sing | 1.48Å | 1.49Å | |
| C03 | N01 | doub | 1.31Å | 1.38Å | Aromatic |
| C03 | C06 | sing | 1.42Å | 1.38Å | Aromatic |
| C07 | C06 | sing | 1.51Å | 1.50Å | |
| C07 | C08 | sing | 1.53Å | 1.54Å | |
| C07 | O05 | sing | 1.43Å | 1.43Å | |
| N01 | O01 | sing | 1.21Å | 1.46Å | Aromatic |
| C06 | C04 | doub | 1.37Å | 1.36Å | Aromatic |
| C04 | O01 | sing | 1.35Å | 1.42Å | Aromatic |
| C04 | C05 | sing | 1.47Å | 1.46Å | |
| C05 | O02 | doub | 1.22Å | 1.37Å | |
| C05 | O03 | sing | 1.35Å | 1.23Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C12 | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C01 | H6 | sing | 1.08Å | 1.08Å | |
| C07 | H7 | sing | 1.09Å | 1.10Å | |
| C08 | H8 | sing | 1.09Å | 1.10Å | |
| C08 | H9 | sing | 1.09Å | 1.10Å | |
| C08 | H10 | sing | 1.09Å | 1.10Å | |
| C09 | H11 | sing | 1.08Å | 1.08Å | |
| O03 | H12 | sing | 0.97Å | 0.95Å | |
| O05 | H13 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | O04 | C11 | 115.9° | 117.0° |
| O04 | C12 | H2 | 109.5° | 109.5° |
| O04 | C12 | H3 | 109.5° | 109.5° |
| O04 | C12 | H4 | 109.5° | 109.5° |
| O04 | C11 | C10 | 117.0° | 120.0° |
| O04 | C11 | C13 | 125.6° | 119.9° |
| C10 | C11 | C13 | 117.4° | 120.1° |
| C11 | C10 | C09 | 120.8° | 120.1° |
| C11 | C10 | H1 | 119.6° | 120.0° |
| C11 | C13 | C01 | 121.7° | 120.1° |
| C11 | C13 | H5 | 119.1° | 120.0° |
| C10 | C09 | C02 | 123.3° | 119.9° |
| C09 | C10 | H1 | 119.6° | 119.9° |
| C10 | C09 | H11 | 118.4° | 120.1° |
| C13 | C01 | C02 | 121.4° | 119.9° |
| C01 | C13 | H5 | 119.1° | 120.0° |
| C13 | C01 | H6 | 119.3° | 120.1° |
| C09 | C02 | C01 | 115.4° | 119.8° |
| C09 | C02 | C03 | 120.9° | 120.1° |
| C02 | C09 | H11 | 118.4° | 120.0° |
| C01 | C02 | C03 | 123.7° | 120.0° |
| C02 | C01 | H6 | 119.3° | 120.0° |
| C02 | C03 | N01 | 115.1° | 126.9° |
| C02 | C03 | C06 | 132.9° | 126.8° |
| N01 | C03 | C06 | 112.0° | 106.3° |
| C03 | N01 | O01 | 106.5° | 111.8° |
| C03 | C06 | C07 | 127.5° | 128.1° |
| C03 | C06 | C04 | 105.7° | 103.8° |
| C06 | C07 | C08 | 113.7° | 109.5° |
| C06 | C07 | O05 | 110.6° | 109.4° |
| C07 | C06 | C04 | 126.8° | 128.1° |
| C06 | C07 | H7 | 107.4° | 109.5° |
| C08 | C07 | O05 | 109.8° | 109.5° |
| C08 | C07 | H7 | 107.0° | 109.5° |
| C07 | C08 | H8 | 109.5° | 109.5° |
| C07 | C08 | H9 | 109.5° | 109.5° |
| C07 | C08 | H10 | 109.5° | 109.5° |
| O05 | C07 | H7 | 108.2° | 109.4° |
| C07 | O05 | H13 | 109.5° | 114.0° |
| N01 | O01 | C04 | 103.7° | 111.7° |
| C06 | C04 | O01 | 112.1° | 106.4° |
| C06 | C04 | C05 | 137.2° | 126.8° |
| O01 | C04 | C05 | 110.4° | 126.8° |
| C04 | C05 | O02 | 115.7° | 120.0° |
| C04 | C05 | O03 | 119.7° | 120.0° |
| O02 | C05 | O03 | 124.4° | 120.0° |
| C05 | O03 | H12 | 109.5° | 117.0° |
| H2 | C12 | H3 | 109.5° | 109.4° |
| H2 | C12 | H4 | 109.5° | 109.5° |
| H3 | C12 | H4 | 109.4° | 109.5° |
| H8 | C08 | H9 | 109.5° | 109.5° |
| H8 | C08 | H10 | 109.4° | 109.4° |
| H9 | C08 | H10 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | O04 | C11 | C10 | 170.3° | 180.0° |
| C12 | O04 | C11 | C13 | 11.6° | 0.0° |
| O04 | C12 | H2 | H3 | 120.0° | 120.0° |
| O04 | C12 | H2 | H4 | 120.0° | 120.0° |
| O04 | C12 | H3 | H4 | 120.0° | 120.0° |
| O04 | C11 | C10 | C13 | 178.2° | 180.0° |
| O04 | C11 | C10 | C09 | 179.9° | 180.0° |
| O04 | C11 | C13 | C01 | 178.6° | 180.0° |
| O04 | C11 | C10 | H1 | 0.1° | 0.3° |
| C11 | O04 | C12 | H2 | 180.0° | 60.0° |
| C11 | O04 | C12 | H3 | 60.0° | 180.0° |
| C11 | O04 | C12 | H4 | 60.0° | 60.0° |
| O04 | C11 | C13 | H5 | 1.4° | 0.1° |
| C11 | C10 | C09 | H1 | 180.0° | 179.7° |
| C10 | C11 | C13 | C01 | 0.5° | 0.0° |
| C11 | C10 | C09 | C02 | 1.6° | 0.0° |
| C10 | C11 | C13 | H5 | 179.5° | 179.9° |
| C11 | C10 | C09 | H11 | 178.4° | 179.7° |
| C13 | C11 | C10 | C09 | 1.7° | 0.0° |
| C11 | C13 | C01 | H5 | 180.0° | 179.9° |
| C11 | C13 | C01 | C02 | 0.9° | 0.0° |
| C13 | C11 | C10 | H1 | 178.3° | 179.7° |
| C11 | C13 | C01 | H6 | 179.1° | 180.0° |
| C10 | C09 | C02 | H11 | 180.0° | 179.7° |
| C10 | C09 | C02 | C01 | 0.2° | 0.0° |
| C10 | C09 | C02 | C03 | 177.5° | 180.0° |
| C13 | C01 | C02 | C09 | 1.0° | 0.0° |
| C13 | C01 | C02 | H6 | 180.0° | 180.0° |
| C13 | C01 | C02 | C03 | 178.6° | 180.0° |
| C09 | C02 | C01 | C03 | 177.6° | 180.0° |
| C09 | C02 | C03 | N01 | 48.7° | 145.0° |
| C09 | C02 | C03 | C06 | 128.1° | 34.7° |
| C02 | C09 | C10 | H1 | 178.4° | 179.7° |
| C09 | C02 | C01 | H6 | 179.0° | 180.0° |
| C01 | C02 | C03 | N01 | 133.8° | 35.0° |
| C01 | C02 | C03 | C06 | 49.4° | 145.3° |
| C02 | C01 | C13 | H5 | 179.1° | 179.9° |
| C01 | C02 | C09 | H11 | 179.8° | 179.7° |
| C02 | C03 | N01 | C06 | 177.5° | 179.8° |
| C02 | C03 | C06 | C07 | 3.6° | 0.0° |
| C02 | C03 | N01 | O01 | 178.6° | 180.0° |
| C02 | C03 | C06 | C04 | 179.4° | 179.9° |
| C03 | C02 | C01 | H6 | 1.4° | 0.1° |
| C03 | C02 | C09 | H11 | 2.5° | 0.2° |
| N01 | C03 | C06 | C07 | 179.5° | 179.8° |
| N01 | C03 | C06 | C04 | 2.5° | 0.2° |
| C03 | N01 | O01 | C04 | 0.7° | 0.1° |
| C03 | C06 | C07 | C04 | 176.3° | 180.0° |
| C03 | C06 | C07 | C08 | 104.2° | 105.0° |
| C03 | C06 | C07 | O05 | 131.8° | 135.0° |
| C06 | C03 | N01 | O01 | 1.1° | 0.2° |
| C03 | C06 | C04 | O01 | 3.0° | 0.1° |
| C03 | C06 | C04 | C05 | 176.6° | 179.8° |
| C03 | C06 | C07 | H7 | 13.9° | 15.0° |
| C06 | C07 | C08 | O05 | 124.5° | 120.0° |
| C06 | C07 | C08 | H7 | 118.3° | 120.0° |
| C06 | C07 | O05 | H7 | 117.3° | 120.0° |
| C07 | C06 | C04 | O01 | 180.0° | 179.9° |
| C07 | C06 | C04 | C05 | 6.4° | 0.2° |
| C06 | C07 | C08 | H8 | 180.0° | 60.0° |
| C06 | C07 | C08 | H9 | 60.0° | 179.9° |
| C06 | C07 | C08 | H10 | 60.0° | 60.0° |
| C06 | C07 | O05 | H13 | 51.1° | 60.0° |
| C08 | C07 | O05 | H7 | 116.4° | 120.0° |
| C08 | C07 | C06 | C04 | 72.1° | 75.0° |
| C07 | C08 | H8 | H9 | 120.0° | 120.1° |
| C07 | C08 | H8 | H10 | 120.0° | 120.0° |
| C07 | C08 | H9 | H10 | 120.0° | 120.0° |
| C08 | C07 | O05 | H13 | 75.2° | 180.0° |
| O05 | C07 | C06 | C04 | 51.9° | 45.0° |
| O05 | C07 | C08 | H8 | 55.5° | 180.0° |
| O05 | C07 | C08 | H9 | 64.5° | 59.9° |
| O05 | C07 | C08 | H10 | 175.5° | 60.0° |
| N01 | O01 | C04 | C06 | 2.3° | 0.0° |
| N01 | O01 | C04 | C05 | 177.7° | 180.0° |
| C06 | C04 | O01 | C05 | 175.4° | 179.9° |
| C06 | C04 | C05 | O02 | 10.9° | 0.0° |
| C06 | C04 | C05 | O03 | 174.2° | 180.0° |
| C04 | C06 | C07 | H7 | 169.7° | 165.0° |
| O01 | C04 | C05 | O02 | 162.8° | 179.9° |
| O01 | C04 | C05 | O03 | 12.1° | 0.0° |
| C04 | C05 | O02 | O03 | 174.6° | 180.0° |
| C04 | C05 | O03 | H12 | 174.4° | 180.0° |
| O02 | C05 | O03 | H12 | 0.0° | 0.0° |
| H1 | C10 | C09 | H11 | 1.6° | 0.0° |
| H2 | C12 | H3 | H4 | 120.0° | 120.0° |
| H5 | C13 | C01 | H6 | 0.9° | 0.0° |
| H7 | C07 | C08 | H8 | 61.6° | 60.0° |
| H7 | C07 | C08 | H9 | 178.3° | 60.0° |
| H7 | C07 | C08 | H10 | 58.3° | 180.0° |
| H7 | C07 | O05 | H13 | 168.4° | 60.0° |
| H8 | C08 | H9 | H10 | 120.0° | 120.0° |
