A1BBD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C04 | C02 | sing | 1.54Å | 1.34Å | |
| C04 | N01 | sing | 1.49Å | 1.63Å | |
| O01 | C01 | sing | 1.43Å | 1.36Å | |
| C02 | C01 | sing | 1.54Å | 1.58Å | |
| C02 | C03 | sing | 1.53Å | 1.60Å | |
| N01 | C05 | sing | 1.47Å | 1.49Å | |
| N01 | C12 | sing | 1.49Å | 1.35Å | |
| C05 | C06 | sing | 1.51Å | 1.56Å | |
| O03 | P01 | doub | 1.48Å | 1.50Å | |
| O02 | C03 | sing | 1.43Å | 1.42Å | |
| O02 | P01 | sing | 1.61Å | 1.63Å | |
| C01 | C12 | sing | 1.54Å | 1.54Å | |
| P01 | O04 | sing | 1.61Å | 1.52Å | |
| P01 | O05 | sing | 1.61Å | 1.51Å | |
| C06 | C11 | sing | 1.40Å | 1.41Å | |
| C06 | C07 | doub | 1.35Å | 1.40Å | |
| C11 | C09 | doub | 1.36Å | 1.38Å | |
| O07 | C10 | sing | 1.43Å | 1.42Å | |
| C07 | N02 | sing | 1.36Å | 1.33Å | |
| C09 | C10 | sing | 1.51Å | 1.54Å | |
| C09 | C08 | sing | 1.41Å | 1.39Å | |
| N02 | C08 | sing | 1.35Å | 1.33Å | |
| C08 | O06 | doub | 1.22Å | 1.40Å | |
| C12 | H1 | sing | 1.09Å | 1.10Å | |
| C12 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C02 | H7 | sing | 1.09Å | 1.10Å | |
| C03 | H8 | sing | 1.09Å | 1.10Å | |
| C03 | H9 | sing | 1.09Å | 1.10Å | |
| C04 | H10 | sing | 1.09Å | 1.10Å | |
| C04 | H11 | sing | 1.09Å | 1.10Å | |
| C05 | H12 | sing | 1.09Å | 1.10Å | |
| C05 | H13 | sing | 1.09Å | 1.10Å | |
| C07 | H15 | sing | 1.08Å | 1.08Å | |
| O01 | H17 | sing | 0.97Å | 0.95Å | |
| O04 | H18 | sing | 0.97Å | 0.95Å | |
| O05 | H19 | sing | 0.97Å | 0.95Å | |
| O07 | H20 | sing | 0.97Å | 0.95Å | |
| N02 | H14 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | C04 | N01 | 106.0° | 104.7° |
| C04 | C02 | C01 | 109.0° | 105.0° |
| C04 | C02 | C03 | 109.3° | 110.3° |
| C04 | C02 | H7 | 112.3° | 110.4° |
| C02 | C04 | H10 | 110.4° | 110.4° |
| C02 | C04 | H11 | 110.4° | 110.4° |
| C04 | N01 | C05 | 113.7° | 111.0° |
| C04 | N01 | C12 | 107.1° | 104.0° |
| N01 | C04 | H10 | 110.3° | 110.4° |
| N01 | C04 | H11 | 110.3° | 110.4° |
| O01 | C01 | C02 | 110.6° | 110.4° |
| O01 | C01 | C12 | 114.1° | 110.3° |
| O01 | C01 | H6 | 111.6° | 110.3° |
| C01 | O01 | H17 | 109.5° | 114.0° |
| C01 | C02 | C03 | 108.9° | 110.3° |
| C02 | C01 | C12 | 102.9° | 105.1° |
| C02 | C01 | H6 | 108.4° | 110.4° |
| C01 | C02 | H7 | 108.7° | 110.3° |
| C02 | C03 | O02 | 105.4° | 109.4° |
| C03 | C02 | H7 | 108.5° | 110.3° |
| C02 | C03 | H8 | 110.5° | 109.4° |
| C02 | C03 | H9 | 110.5° | 109.5° |
| C05 | N01 | C12 | 115.7° | 111.1° |
| N01 | C05 | C06 | 112.6° | 109.5° |
| N01 | C05 | H12 | 108.7° | 109.5° |
| N01 | C05 | H13 | 108.7° | 109.5° |
| N01 | C12 | C01 | 105.5° | 104.7° |
| N01 | C12 | H1 | 110.5° | 110.4° |
| N01 | C12 | H2 | 110.5° | 110.4° |
| C05 | C06 | C11 | 119.8° | 120.0° |
| C05 | C06 | C07 | 119.9° | 120.1° |
| C06 | C05 | H12 | 108.7° | 109.5° |
| C06 | C05 | H13 | 108.7° | 109.5° |
| O03 | P01 | O02 | 104.1° | 109.5° |
| O03 | P01 | O04 | 111.9° | 109.5° |
| O03 | P01 | O05 | 115.6° | 109.5° |
| C03 | O02 | P01 | 118.2° | 123.0° |
| O02 | C03 | H8 | 110.5° | 109.5° |
| O02 | C03 | H9 | 110.5° | 109.5° |
| O02 | P01 | O04 | 107.9° | 109.5° |
| O02 | P01 | O05 | 106.1° | 109.5° |
| C01 | C12 | H1 | 110.5° | 110.4° |
| C01 | C12 | H2 | 110.5° | 110.4° |
| C12 | C01 | H6 | 108.9° | 110.3° |
| O04 | P01 | O05 | 110.5° | 109.4° |
| P01 | O04 | H18 | 109.5° | 114.0° |
| P01 | O05 | H19 | 109.5° | 114.0° |
| C11 | C06 | C07 | 120.3° | 119.9° |
| C06 | C11 | C09 | 117.8° | 119.3° |
| C06 | C11 | H3 | 121.1° | 120.3° |
| C06 | C07 | N02 | 120.6° | 120.7° |
| C06 | C07 | H15 | 119.7° | 119.6° |
| C11 | C09 | C10 | 122.6° | 120.3° |
| C11 | C09 | C08 | 117.9° | 119.3° |
| C09 | C11 | H3 | 121.1° | 120.4° |
| O07 | C10 | C09 | 111.1° | 109.5° |
| O07 | C10 | H4 | 109.1° | 109.4° |
| O07 | C10 | H5 | 109.0° | 109.5° |
| C10 | O07 | H20 | 109.5° | 114.0° |
| C07 | N02 | C08 | 119.3° | 120.7° |
| N02 | C07 | H15 | 119.7° | 119.6° |
| C07 | N02 | H14 | 120.4° | 119.7° |
| C10 | C09 | C08 | 119.5° | 120.3° |
| C09 | C10 | H4 | 109.1° | 109.5° |
| C09 | C10 | H5 | 109.1° | 109.5° |
| C09 | C08 | N02 | 124.2° | 120.0° |
| C09 | C08 | O06 | 118.6° | 120.0° |
| N02 | C08 | O06 | 117.2° | 120.0° |
| C08 | N02 | H14 | 120.4° | 119.6° |
| H1 | C12 | H2 | 109.5° | 110.4° |
| H4 | C10 | H5 | 109.5° | 109.5° |
| H8 | C03 | H9 | 109.4° | 109.5° |
| H10 | C04 | H11 | 109.5° | 110.4° |
| H12 | C05 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C04 | N01 | H10 | 119.5° | 118.8° |
| C02 | C04 | N01 | H11 | 119.5° | 118.9° |
| C04 | C02 | C01 | O01 | 106.0° | 119.0° |
| C04 | C02 | C01 | C03 | 119.2° | 118.9° |
| C04 | C02 | C01 | H7 | 122.7° | 119.0° |
| C04 | C02 | C03 | H7 | 122.8° | 122.3° |
| C02 | C04 | N01 | C05 | 150.1° | 159.0° |
| C02 | C04 | N01 | C12 | 21.0° | 39.5° |
| C04 | C02 | C03 | O02 | 57.4° | 69.4° |
| C04 | C02 | C01 | C12 | 16.1° | 0.0° |
| C04 | C02 | C01 | H6 | 131.3° | 118.9° |
| C04 | C02 | C03 | H8 | 176.8° | 170.6° |
| C04 | C02 | C03 | H9 | 62.0° | 50.6° |
| C02 | C04 | H10 | H11 | 121.7° | 122.4° |
| N01 | C04 | C02 | C01 | 1.2° | 23.9° |
| N01 | C04 | C02 | C03 | 120.2° | 142.8° |
| C04 | N01 | C05 | C12 | 124.6° | 115.2° |
| C04 | N01 | C05 | C06 | 76.9° | 170.0° |
| C04 | N01 | C12 | C01 | 30.7° | 39.5° |
| C04 | N01 | C12 | H1 | 150.1° | 79.3° |
| C04 | N01 | C12 | H2 | 88.6° | 158.3° |
| N01 | C04 | C02 | H7 | 119.3° | 95.0° |
| N01 | C04 | H10 | H11 | 121.6° | 122.4° |
| C04 | N01 | C05 | H12 | 162.7° | 69.9° |
| C04 | N01 | C05 | H13 | 43.6° | 50.1° |
| O01 | C01 | C02 | C12 | 122.1° | 118.9° |
| O01 | C01 | C02 | H6 | 122.6° | 122.2° |
| O01 | C01 | C02 | C03 | 134.7° | 122.2° |
| O01 | C01 | C12 | N01 | 90.3° | 95.1° |
| O01 | C01 | C12 | H6 | 125.4° | 122.1° |
| O01 | C01 | C12 | H1 | 29.1° | 146.1° |
| O01 | C01 | C12 | H2 | 150.4° | 23.7° |
| O01 | C01 | C02 | H7 | 16.6° | 0.0° |
| C01 | C02 | C03 | H7 | 118.2° | 122.1° |
| C02 | C01 | C12 | N01 | 29.5° | 23.9° |
| C01 | C02 | C03 | O02 | 176.4° | 175.0° |
| C02 | C01 | C12 | H6 | 114.9° | 118.9° |
| C02 | C01 | C12 | H1 | 148.9° | 94.9° |
| C02 | C01 | C12 | H2 | 89.9° | 142.7° |
| C01 | C02 | C03 | H8 | 64.2° | 55.0° |
| C01 | C02 | C03 | H9 | 57.0° | 65.0° |
| C01 | C02 | C04 | H10 | 120.6° | 142.7° |
| C01 | C02 | C04 | H11 | 118.3° | 94.9° |
| C02 | C01 | O01 | H17 | 180.0° | 177.1° |
| C02 | C03 | O02 | H8 | 119.4° | 120.0° |
| C02 | C03 | O02 | H9 | 119.4° | 120.0° |
| C02 | C03 | O02 | P01 | 177.7° | 180.0° |
| C03 | C02 | C01 | C12 | 103.1° | 118.9° |
| C03 | C02 | C01 | H6 | 12.1° | 0.0° |
| C02 | C03 | H8 | H9 | 121.9° | 120.0° |
| C03 | C02 | C04 | H10 | 120.4° | 98.5° |
| C03 | C02 | C04 | H11 | 0.7° | 23.9° |
| N01 | C05 | C06 | H12 | 120.5° | 120.1° |
| N01 | C05 | C06 | H13 | 120.5° | 120.0° |
| C05 | N01 | C12 | C01 | 158.7° | 159.0° |
| N01 | C05 | C06 | C11 | 79.6° | 85.0° |
| N01 | C05 | C06 | C07 | 101.4° | 95.0° |
| C05 | N01 | C12 | H1 | 82.0° | 40.1° |
| C05 | N01 | C12 | H2 | 39.3° | 82.2° |
| C05 | N01 | C04 | H10 | 90.4° | 82.2° |
| C05 | N01 | C04 | H11 | 30.6° | 40.2° |
| N01 | C05 | H12 | H13 | 118.6° | 120.0° |
| C12 | N01 | C05 | C06 | 47.7° | 74.7° |
| N01 | C12 | C01 | H1 | 119.4° | 118.8° |
| N01 | C12 | C01 | H2 | 119.4° | 118.8° |
| N01 | C12 | H1 | H2 | 121.8° | 122.4° |
| N01 | C12 | C01 | H6 | 144.4° | 142.8° |
| C12 | N01 | C04 | H10 | 140.5° | 158.3° |
| C12 | N01 | C04 | H11 | 98.5° | 79.3° |
| C12 | N01 | C05 | H12 | 72.8° | 45.3° |
| C12 | N01 | C05 | H13 | 168.2° | 165.3° |
| C05 | C06 | C11 | C07 | 179.0° | 180.0° |
| C05 | C06 | C11 | C09 | 179.2° | 180.0° |
| C05 | C06 | C07 | N02 | 179.3° | 179.9° |
| C05 | C06 | C11 | H3 | 0.8° | 0.2° |
| C06 | C05 | H12 | H13 | 118.6° | 120.0° |
| C05 | C06 | C07 | H15 | 0.7° | 0.0° |
| O03 | P01 | O02 | C03 | 176.6° | 55.0° |
| O03 | P01 | O02 | O04 | 119.1° | 120.0° |
| O03 | P01 | O02 | O05 | 122.5° | 120.0° |
| O03 | P01 | O04 | O05 | 130.5° | 120.0° |
| O03 | P01 | O04 | H18 | 0.0° | 180.0° |
| O03 | P01 | O05 | H19 | 0.0° | 59.9° |
| C03 | O02 | P01 | O04 | 57.5° | 65.0° |
| C03 | O02 | P01 | O05 | 61.0° | 175.0° |
| O02 | C03 | C02 | H7 | 65.4° | 52.9° |
| O02 | C03 | H8 | H9 | 121.9° | 120.0° |
| O02 | P01 | O04 | O05 | 115.6° | 120.0° |
| P01 | O02 | C03 | H8 | 62.9° | 60.0° |
| P01 | O02 | C03 | H9 | 58.3° | 60.0° |
| O02 | P01 | O04 | H18 | 113.9° | 59.9° |
| O02 | P01 | O05 | H19 | 114.8° | 179.9° |
| C01 | C12 | H1 | H2 | 121.8° | 122.4° |
| C12 | C01 | C02 | H7 | 138.8° | 119.0° |
| C12 | C01 | O01 | H17 | 64.7° | 61.4° |
| O04 | P01 | O05 | H19 | 128.5° | 60.0° |
| O05 | P01 | O04 | H18 | 130.5° | 60.0° |
| C06 | C11 | C09 | H3 | 180.0° | 179.8° |
| C11 | C06 | C07 | N02 | 1.7° | 0.1° |
| C06 | C11 | C09 | C10 | 178.8° | 179.8° |
| C06 | C11 | C09 | C08 | 1.2° | 0.3° |
| C11 | C06 | C05 | H12 | 159.9° | 35.0° |
| C11 | C06 | C05 | H13 | 40.9° | 155.0° |
| C11 | C06 | C07 | H15 | 178.3° | 180.0° |
| C07 | C06 | C11 | C09 | 1.8° | 0.0° |
| C06 | C07 | N02 | H15 | 180.0° | 180.0° |
| C06 | C07 | N02 | C08 | 0.9° | 0.4° |
| C07 | C06 | C11 | H3 | 178.2° | 179.8° |
| C07 | C06 | C05 | H12 | 19.1° | 145.0° |
| C07 | C06 | C05 | H13 | 138.2° | 25.0° |
| C06 | C07 | N02 | H14 | 179.1° | 180.0° |
| C11 | C09 | C10 | O07 | 3.0° | 0.0° |
| C11 | C09 | C10 | C08 | 180.0° | 180.0° |
| C11 | C09 | C08 | N02 | 0.4° | 0.6° |
| C11 | C09 | C08 | O06 | 179.9° | 180.0° |
| C11 | C09 | C10 | H4 | 117.3° | 120.0° |
| C11 | C09 | C10 | H5 | 123.2° | 120.0° |
| O07 | C10 | C09 | H4 | 120.2° | 119.9° |
| O07 | C10 | C09 | H5 | 120.2° | 120.0° |
| O07 | C10 | C09 | C08 | 177.0° | 180.0° |
| O07 | C10 | H4 | H5 | 119.3° | 120.0° |
| C07 | N02 | C08 | C09 | 0.2° | 0.6° |
| C07 | N02 | C08 | H14 | 180.0° | 179.6° |
| C07 | N02 | C08 | O06 | 179.9° | 179.9° |
| C10 | C09 | C08 | N02 | 179.6° | 179.4° |
| C10 | C09 | C08 | O06 | 0.1° | 0.0° |
| C10 | C09 | C11 | H3 | 1.2° | 0.0° |
| C09 | C10 | H4 | H5 | 119.3° | 120.0° |
| C09 | C10 | O07 | H20 | 180.0° | 180.0° |
| C09 | C08 | N02 | O06 | 179.6° | 179.4° |
| C08 | C09 | C11 | H3 | 178.8° | 180.0° |
| C08 | C09 | C10 | H4 | 62.7° | 60.0° |
| C08 | C09 | C10 | H5 | 56.8° | 60.0° |
| C09 | C08 | N02 | H14 | 179.8° | 179.8° |
| C08 | N02 | C07 | H15 | 179.1° | 179.7° |
| O06 | C08 | N02 | H14 | 0.1° | 0.4° |
| H1 | C12 | C01 | H6 | 96.3° | 24.0° |
| H2 | C12 | C01 | H6 | 25.0° | 98.3° |
| H4 | C10 | O07 | H20 | 59.7° | 60.1° |
| H5 | C10 | O07 | H20 | 59.8° | 60.0° |
| H6 | C01 | C02 | H7 | 106.0° | 122.2° |
| H6 | C01 | O01 | H17 | 59.3° | 60.7° |
| H7 | C02 | C03 | H8 | 54.0° | 67.1° |
| H7 | C02 | C03 | H9 | 175.3° | 172.9° |
| H7 | C02 | C04 | H10 | 0.1° | 23.7° |
| H7 | C02 | C04 | H11 | 121.2° | 146.2° |
| H15 | C07 | N02 | H14 | 0.9° | 0.1° |
