A1BBF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | C01 | sing | 1.43Å | 1.46Å | |
| C04 | C02 | sing | 1.54Å | 1.50Å | |
| C04 | N01 | sing | 1.48Å | 1.43Å | |
| C02 | C01 | sing | 1.55Å | 1.41Å | |
| C02 | C03 | sing | 1.53Å | 1.59Å | |
| O02 | C03 | sing | 1.43Å | 1.39Å | |
| O02 | P01 | sing | 1.61Å | 1.65Å | |
| C01 | C12 | sing | 1.55Å | 1.52Å | |
| C05 | N01 | sing | 1.47Å | 1.18Å | |
| C05 | C06 | sing | 1.51Å | 1.53Å | |
| O05 | P01 | doub | 1.48Å | 1.46Å | |
| N01 | C12 | sing | 1.49Å | 1.46Å | |
| P01 | O03 | sing | 1.61Å | 1.46Å | |
| P01 | O04 | sing | 1.61Å | 1.46Å | |
| C06 | C07 | doub | 1.39Å | 1.37Å | Aromatic |
| C06 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C07 | C08 | sing | 1.39Å | 1.36Å | Aromatic |
| O06 | C09 | sing | 1.43Å | 1.40Å | |
| C11 | N02 | doub | 1.32Å | 1.36Å | Aromatic |
| C08 | C09 | sing | 1.51Å | 1.53Å | |
| C08 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| N02 | C10 | sing | 1.32Å | 1.35Å | Aromatic |
| C11 | H1 | sing | 1.08Å | 1.08Å | |
| C10 | H2 | sing | 1.08Å | 1.08Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C02 | H4 | sing | 1.09Å | 1.10Å | |
| C03 | H5 | sing | 1.09Å | 1.10Å | |
| C03 | H6 | sing | 1.09Å | 1.10Å | |
| C04 | H7 | sing | 1.09Å | 1.10Å | |
| C04 | H8 | sing | 1.09Å | 1.10Å | |
| C05 | H9 | sing | 1.09Å | 1.10Å | |
| C05 | H10 | sing | 1.09Å | 1.10Å | |
| C07 | H11 | sing | 1.08Å | 1.08Å | |
| C09 | H12 | sing | 1.09Å | 1.10Å | |
| C09 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| O01 | H17 | sing | 0.97Å | 0.95Å | |
| O03 | H18 | sing | 0.97Å | 0.95Å | |
| O04 | H19 | sing | 0.97Å | 0.95Å | |
| O06 | H20 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C01 | C02 | 107.4° | 110.8° |
| O01 | C01 | C12 | 109.8° | 110.7° |
| O01 | C01 | H3 | 110.5° | 110.6° |
| C01 | O01 | H17 | 109.5° | 114.0° |
| C02 | C04 | N01 | 104.1° | 107.1° |
| C04 | C02 | C01 | 108.9° | 105.1° |
| C04 | C02 | C03 | 106.5° | 110.3° |
| C04 | C02 | H4 | 110.2° | 110.4° |
| C02 | C04 | H7 | 110.8° | 109.9° |
| C02 | C04 | H8 | 110.8° | 109.9° |
| C04 | N01 | C05 | 118.6° | 111.0° |
| C04 | N01 | C12 | 110.1° | 105.8° |
| N01 | C04 | H7 | 110.8° | 109.9° |
| N01 | C04 | H8 | 110.8° | 109.9° |
| C01 | C02 | C03 | 110.5° | 110.3° |
| C02 | C01 | C12 | 108.0° | 102.9° |
| C02 | C01 | H3 | 111.4° | 110.7° |
| C01 | C02 | H4 | 111.6° | 110.3° |
| C02 | C03 | O02 | 108.4° | 109.4° |
| C03 | C02 | H4 | 109.1° | 110.3° |
| C02 | C03 | H5 | 109.7° | 109.5° |
| C02 | C03 | H6 | 109.7° | 109.4° |
| C03 | O02 | P01 | 116.6° | 123.0° |
| O02 | C03 | H5 | 109.8° | 109.5° |
| O02 | C03 | H6 | 109.8° | 109.5° |
| O02 | P01 | O05 | 113.1° | 109.5° |
| O02 | P01 | O03 | 112.7° | 109.5° |
| O02 | P01 | O04 | 114.1° | 109.5° |
| C01 | C12 | N01 | 102.4° | 103.2° |
| C12 | C01 | H3 | 109.7° | 110.7° |
| C01 | C12 | H14 | 111.2° | 110.7° |
| C01 | C12 | H15 | 111.2° | 110.7° |
| N01 | C05 | C06 | 97.2° | 109.5° |
| C05 | N01 | C12 | 121.9° | 111.0° |
| N01 | C05 | H9 | 112.5° | 109.5° |
| N01 | C05 | H10 | 112.5° | 109.4° |
| C05 | C06 | C07 | 120.8° | 120.4° |
| C05 | C06 | C11 | 119.1° | 120.4° |
| C06 | C05 | H9 | 112.4° | 109.5° |
| C06 | C05 | H10 | 112.4° | 109.5° |
| O05 | P01 | O03 | 104.7° | 109.5° |
| O05 | P01 | O04 | 107.7° | 109.5° |
| N01 | C12 | H14 | 111.2° | 110.7° |
| N01 | C12 | H15 | 111.2° | 110.7° |
| O03 | P01 | O04 | 103.8° | 109.5° |
| P01 | O03 | H18 | 109.5° | 114.0° |
| P01 | O04 | H19 | 109.5° | 114.0° |
| C07 | C06 | C11 | 120.1° | 119.2° |
| C06 | C07 | C08 | 119.8° | 118.4° |
| C06 | C07 | H11 | 120.1° | 120.8° |
| C06 | C11 | N02 | 120.4° | 120.8° |
| C06 | C11 | H1 | 119.8° | 119.6° |
| C07 | C08 | C09 | 121.1° | 120.4° |
| C07 | C08 | C10 | 119.1° | 119.2° |
| C08 | C07 | H11 | 120.1° | 120.8° |
| O06 | C09 | C08 | 111.7° | 109.5° |
| O06 | C09 | H12 | 108.9° | 109.5° |
| O06 | C09 | H13 | 108.9° | 109.5° |
| C09 | O06 | H20 | 109.5° | 114.0° |
| C11 | N02 | C10 | 118.7° | 121.7° |
| N02 | C11 | H1 | 119.8° | 119.6° |
| C09 | C08 | C10 | 119.8° | 120.4° |
| C08 | C09 | H12 | 108.9° | 109.4° |
| C08 | C09 | H13 | 108.9° | 109.5° |
| C08 | C10 | N02 | 122.0° | 120.8° |
| C08 | C10 | H2 | 119.0° | 119.7° |
| N02 | C10 | H2 | 119.0° | 119.6° |
| H5 | C03 | H6 | 109.5° | 109.5° |
| H7 | C04 | H8 | 109.5° | 110.1° |
| H9 | C05 | H10 | 109.5° | 109.5° |
| H12 | C09 | H13 | 109.5° | 109.5° |
| H14 | C12 | H15 | 109.5° | 110.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C01 | C02 | C04 | 124.1° | 140.4° |
| O01 | C01 | C02 | C12 | 118.4° | 118.4° |
| O01 | C01 | C02 | H3 | 121.1° | 123.2° |
| O01 | C01 | C02 | C03 | 119.3° | 100.7° |
| O01 | C01 | C12 | H3 | 121.6° | 123.1° |
| O01 | C01 | C12 | N01 | 135.7° | 155.9° |
| O01 | C01 | C02 | H4 | 2.2° | 21.4° |
| O01 | C01 | C12 | H14 | 105.5° | 85.6° |
| O01 | C01 | C12 | H15 | 16.8° | 37.4° |
| C02 | C04 | N01 | H7 | 119.1° | 119.3° |
| C02 | C04 | N01 | H8 | 119.2° | 119.4° |
| C04 | C02 | C01 | C03 | 116.7° | 118.9° |
| C04 | C02 | C01 | H4 | 121.8° | 119.0° |
| C04 | C02 | C03 | H4 | 118.9° | 122.2° |
| C04 | C02 | C03 | O02 | 49.7° | 69.3° |
| C04 | C02 | C01 | C12 | 5.7° | 22.0° |
| C02 | C04 | N01 | C05 | 170.2° | 145.9° |
| C02 | C04 | N01 | C12 | 23.0° | 25.3° |
| C04 | C02 | C01 | H3 | 114.8° | 96.4° |
| C04 | C02 | C03 | H5 | 169.5° | 170.7° |
| C04 | C02 | C03 | H6 | 70.2° | 50.7° |
| C02 | C04 | H7 | H8 | 122.5° | 121.2° |
| N01 | C04 | C02 | C01 | 10.2° | 1.2° |
| N01 | C04 | C02 | C03 | 109.0° | 117.7° |
| C04 | N01 | C12 | C01 | 26.0° | 39.2° |
| C04 | N01 | C05 | C12 | 143.1° | 117.4° |
| C04 | N01 | C05 | C06 | 106.2° | 170.0° |
| N01 | C04 | C02 | H4 | 132.9° | 120.2° |
| N01 | C04 | H7 | H8 | 122.4° | 121.2° |
| C04 | N01 | C05 | H9 | 135.9° | 50.0° |
| C04 | N01 | C05 | H10 | 11.8° | 70.0° |
| C04 | N01 | C12 | H14 | 144.9° | 157.7° |
| C04 | N01 | C12 | H15 | 92.8° | 79.3° |
| C01 | C02 | C03 | H4 | 123.0° | 122.2° |
| C01 | C02 | C03 | O02 | 167.8° | 175.0° |
| C02 | C01 | C12 | H3 | 121.6° | 118.4° |
| C02 | C01 | C12 | N01 | 18.8° | 37.4° |
| C01 | C02 | C03 | H5 | 72.3° | 55.0° |
| C01 | C02 | C03 | H6 | 48.0° | 65.0° |
| C01 | C02 | C04 | H7 | 109.0° | 118.2° |
| C01 | C02 | C04 | H8 | 129.3° | 120.6° |
| C02 | C01 | C12 | H14 | 137.7° | 155.9° |
| C02 | C01 | C12 | H15 | 100.0° | 81.1° |
| C02 | C01 | O01 | H17 | 180.0° | 175.1° |
| C02 | C03 | O02 | H5 | 119.8° | 120.0° |
| C02 | C03 | O02 | H6 | 119.8° | 120.0° |
| C02 | C03 | O02 | P01 | 171.2° | 180.0° |
| C03 | C02 | C01 | C12 | 122.3° | 140.9° |
| C03 | C02 | C01 | H3 | 1.8° | 22.5° |
| C02 | C03 | H5 | H6 | 120.5° | 120.0° |
| C03 | C02 | C04 | H7 | 131.9° | 122.9° |
| C03 | C02 | C04 | H8 | 10.2° | 1.7° |
| C03 | O02 | P01 | O05 | 165.4° | 55.0° |
| C03 | O02 | P01 | O03 | 46.8° | 65.0° |
| C03 | O02 | P01 | O04 | 71.2° | 175.0° |
| O02 | C03 | C02 | H4 | 69.2° | 52.9° |
| O02 | C03 | H5 | H6 | 120.5° | 120.1° |
| O02 | P01 | O05 | O03 | 123.1° | 120.0° |
| O02 | P01 | O05 | O04 | 126.9° | 120.0° |
| O02 | P01 | O03 | O04 | 123.9° | 120.0° |
| P01 | O02 | C03 | H5 | 69.0° | 60.0° |
| P01 | O02 | C03 | H6 | 51.4° | 60.0° |
| O02 | P01 | O03 | H18 | 123.3° | 60.0° |
| O02 | P01 | O04 | H19 | 126.3° | 180.0° |
| C01 | C12 | N01 | C05 | 172.0° | 159.7° |
| C01 | C12 | N01 | H14 | 118.8° | 118.5° |
| C01 | C12 | N01 | H15 | 118.8° | 118.5° |
| C12 | C01 | C02 | H4 | 116.2° | 97.0° |
| C01 | C12 | H14 | H15 | 123.3° | 123.1° |
| C12 | C01 | O01 | H17 | 62.7° | 61.5° |
| N01 | C05 | C06 | H9 | 117.9° | 120.0° |
| N01 | C05 | C06 | H10 | 118.0° | 119.9° |
| N01 | C05 | C06 | C07 | 78.3° | 90.0° |
| N01 | C05 | C06 | C11 | 98.7° | 90.1° |
| C05 | N01 | C04 | H7 | 51.0° | 26.5° |
| C05 | N01 | C04 | H8 | 70.7° | 94.8° |
| N01 | C05 | H9 | H10 | 125.8° | 120.0° |
| C05 | N01 | C12 | H14 | 69.2° | 81.8° |
| C05 | N01 | C12 | H15 | 53.1° | 41.2° |
| C06 | C05 | N01 | C12 | 110.7° | 72.6° |
| C05 | C06 | C07 | C11 | 176.9° | 180.0° |
| C05 | C06 | C07 | C08 | 177.7° | 180.0° |
| C05 | C06 | C11 | N02 | 178.1° | 180.0° |
| C05 | C06 | C11 | H1 | 2.0° | 0.2° |
| C06 | C05 | H9 | H10 | 125.7° | 120.0° |
| C05 | C06 | C07 | H11 | 2.3° | 0.0° |
| O05 | P01 | O03 | O04 | 112.8° | 120.0° |
| O05 | P01 | O03 | H18 | 0.0° | 180.0° |
| O05 | P01 | O04 | H19 | 0.0° | 59.9° |
| N01 | C12 | C01 | H3 | 102.7° | 81.0° |
| C12 | N01 | C04 | H7 | 96.2° | 94.0° |
| C12 | N01 | C04 | H8 | 142.2° | 144.7° |
| C12 | N01 | C05 | H9 | 7.3° | 167.4° |
| C12 | N01 | C05 | H10 | 131.4° | 47.4° |
| N01 | C12 | H14 | H15 | 123.3° | 123.1° |
| O03 | P01 | O04 | H19 | 110.6° | 60.0° |
| O04 | P01 | O03 | H18 | 112.8° | 60.0° |
| C06 | C07 | C08 | H11 | 180.0° | 179.9° |
| C07 | C06 | C11 | N02 | 1.1° | 0.0° |
| C06 | C07 | C08 | C09 | 179.8° | 179.9° |
| C06 | C07 | C08 | C10 | 0.1° | 0.0° |
| C07 | C06 | C11 | H1 | 178.9° | 179.8° |
| C07 | C06 | C05 | H9 | 163.8° | 150.0° |
| C07 | C06 | C05 | H10 | 39.7° | 30.0° |
| C11 | C06 | C07 | C08 | 0.7° | 0.0° |
| C06 | C11 | N02 | H1 | 180.0° | 179.8° |
| C06 | C11 | N02 | C10 | 0.6° | 0.1° |
| C11 | C06 | C05 | H9 | 19.3° | 29.9° |
| C11 | C06 | C05 | H10 | 143.4° | 150.0° |
| C11 | C06 | C07 | H11 | 179.2° | 179.9° |
| C07 | C08 | C09 | O06 | 37.5° | 90.0° |
| C07 | C08 | C09 | C10 | 179.9° | 179.9° |
| C07 | C08 | C10 | N02 | 0.6° | 0.1° |
| C07 | C08 | C10 | H2 | 179.4° | 180.0° |
| C07 | C08 | C09 | H12 | 82.8° | 150.0° |
| C07 | C08 | C09 | H13 | 157.8° | 30.1° |
| O06 | C09 | C08 | H12 | 120.3° | 120.0° |
| O06 | C09 | C08 | H13 | 120.3° | 120.0° |
| O06 | C09 | C08 | C10 | 142.4° | 89.9° |
| O06 | C09 | H12 | H13 | 119.0° | 120.1° |
| C11 | N02 | C10 | C08 | 0.3° | 0.1° |
| C11 | N02 | C10 | H2 | 179.7° | 180.0° |
| C09 | C08 | C10 | N02 | 179.3° | 180.0° |
| C09 | C08 | C10 | H2 | 0.7° | 0.1° |
| C09 | C08 | C07 | H11 | 0.1° | 0.0° |
| C08 | C09 | H12 | H13 | 119.0° | 120.0° |
| C08 | C09 | O06 | H20 | 180.0° | 180.0° |
| C08 | C10 | N02 | H2 | 180.0° | 179.9° |
| C10 | C08 | C07 | H11 | 179.9° | 179.9° |
| C10 | C08 | C09 | H12 | 97.2° | 30.1° |
| C10 | C08 | C09 | H13 | 22.1° | 150.0° |
| C10 | N02 | C11 | H1 | 179.4° | 179.7° |
| H3 | C01 | C02 | H4 | 123.3° | 144.6° |
| H3 | C01 | C12 | H14 | 16.1° | 37.5° |
| H3 | C01 | C12 | H15 | 138.4° | 160.5° |
| H3 | C01 | O01 | H17 | 58.4° | 61.7° |
| H4 | C02 | C03 | H5 | 50.7° | 67.1° |
| H4 | C02 | C03 | H6 | 171.0° | 172.9° |
| H4 | C02 | C04 | H7 | 13.8° | 0.8° |
| H4 | C02 | C04 | H8 | 108.0° | 120.5° |
| H12 | C09 | O06 | H20 | 59.6° | 60.0° |
| H13 | C09 | O06 | H20 | 59.7° | 60.0° |
