A1JF9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C04 | N03 | sing | 1.33Å | 1.34Å | Aromatic |
| C04 | N05 | doub | 1.30Å | 1.31Å | Aromatic |
| N03 | C02 | doub | 1.32Å | 1.31Å | Aromatic |
| N05 | N06 | sing | 1.40Å | 1.38Å | Aromatic |
| N13 | C12 | trip | 1.14Å | 1.13Å | |
| O14 | C15 | sing | 1.44Å | 1.54Å | |
| O14 | C11 | sing | 1.44Å | 1.29Å | |
| C12 | C11 | sing | 1.47Å | 1.50Å | |
| C02 | N01 | sing | 1.38Å | 1.42Å | |
| C02 | C07 | sing | 1.41Å | 1.41Å | Aromatic |
| N06 | C07 | sing | 1.38Å | 1.31Å | Aromatic |
| N06 | C10 | sing | 1.35Å | 1.35Å | Aromatic |
| C15 | C16 | sing | 1.53Å | 1.41Å | |
| C15 | C27 | sing | 1.55Å | 1.55Å | |
| O28 | C27 | sing | 1.43Å | 1.53Å | |
| C11 | C10 | sing | 1.51Å | 1.54Å | |
| C11 | C29 | sing | 1.54Å | 1.62Å | |
| C16 | O17 | sing | 1.43Å | 1.41Å | |
| C07 | C08 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C09 | doub | 1.36Å | 1.39Å | Aromatic |
| C27 | C29 | sing | 1.55Å | 1.28Å | |
| O24 | P22 | doub | 1.48Å | 1.48Å | |
| C29 | O30 | sing | 1.43Å | 1.51Å | |
| O17 | P18 | sing | 1.61Å | 1.66Å | |
| O21 | P22 | sing | 1.61Å | 1.63Å | |
| O21 | P18 | sing | 1.61Å | 1.70Å | |
| C08 | C09 | sing | 1.40Å | 1.40Å | Aromatic |
| O19 | P18 | doub | 1.48Å | 1.57Å | |
| P22 | O23 | sing | 1.61Å | 1.50Å | |
| P22 | C25 | sing | 1.82Å | 1.86Å | |
| P18 | O20 | sing | 1.61Å | 1.50Å | |
| C26 | C25 | sing | 1.53Å | 1.56Å | |
| C04 | H1 | sing | 1.08Å | 1.08Å | |
| C08 | H2 | sing | 1.08Å | 1.08Å | |
| C09 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C16 | H5 | sing | 1.09Å | 1.10Å | |
| C16 | H6 | sing | 1.09Å | 1.10Å | |
| C25 | H7 | sing | 1.09Å | 1.10Å | |
| C25 | H8 | sing | 1.09Å | 1.10Å | |
| C26 | H9 | sing | 1.09Å | 1.10Å | |
| C26 | H10 | sing | 1.09Å | 1.10Å | |
| C26 | H11 | sing | 1.09Å | 1.10Å | |
| C27 | H12 | sing | 1.09Å | 1.10Å | |
| C29 | H13 | sing | 1.09Å | 1.10Å | |
| N01 | H14 | sing | 0.97Å | 1.00Å | |
| N01 | H15 | sing | 0.97Å | 1.00Å | |
| O20 | H16 | sing | 0.97Å | 0.95Å | |
| O23 | H17 | sing | 0.97Å | 0.95Å | |
| O28 | H18 | sing | 0.97Å | 0.95Å | |
| O30 | H19 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N03 | C04 | N05 | 120.2° | 122.3° |
| C04 | N03 | C02 | 120.8° | 121.6° |
| N03 | C04 | H1 | 119.9° | 118.8° |
| C04 | N05 | N06 | 120.9° | 120.1° |
| N05 | C04 | H1 | 119.9° | 118.9° |
| N03 | C02 | N01 | 118.5° | 120.4° |
| N03 | C02 | C07 | 120.1° | 119.2° |
| N05 | N06 | C07 | 119.4° | 118.3° |
| N05 | N06 | C10 | 129.6° | 133.1° |
| N13 | C12 | C11 | 176.5° | 180.0° |
| C15 | O14 | C11 | 108.3° | 107.0° |
| O14 | C15 | C16 | 112.3° | 110.6° |
| O14 | C15 | C27 | 102.6° | 103.5° |
| O14 | C15 | H4 | 108.6° | 110.8° |
| O14 | C11 | C12 | 112.8° | 110.0° |
| O14 | C11 | C10 | 109.8° | 109.9° |
| O14 | C11 | C29 | 105.9° | 107.3° |
| C12 | C11 | C10 | 106.2° | 109.9° |
| C12 | C11 | C29 | 107.4° | 109.9° |
| N01 | C02 | C07 | 121.5° | 120.4° |
| C02 | N01 | H14 | 109.5° | 120.0° |
| C02 | N01 | H15 | 109.5° | 120.0° |
| C02 | C07 | N06 | 118.6° | 118.6° |
| C02 | C07 | C08 | 133.7° | 133.8° |
| C07 | N06 | C10 | 110.9° | 108.5° |
| N06 | C07 | C08 | 107.7° | 107.6° |
| N06 | C10 | C11 | 123.0° | 125.5° |
| N06 | C10 | C09 | 108.2° | 109.1° |
| C16 | C15 | C27 | 114.3° | 110.6° |
| C15 | C16 | O17 | 111.8° | 109.4° |
| C16 | C15 | H4 | 110.3° | 110.6° |
| C15 | C16 | H5 | 108.9° | 109.4° |
| C15 | C16 | H6 | 108.9° | 109.4° |
| C15 | C27 | O28 | 106.2° | 110.9° |
| C15 | C27 | C29 | 103.8° | 102.1° |
| C27 | C15 | H4 | 108.5° | 110.6° |
| C15 | C27 | H12 | 108.9° | 110.9° |
| O28 | C27 | C29 | 115.1° | 110.9° |
| O28 | C27 | H12 | 109.2° | 110.8° |
| C27 | O28 | H18 | 109.5° | 114.0° |
| C10 | C11 | C29 | 114.9° | 109.9° |
| C11 | C10 | C09 | 128.7° | 125.5° |
| C11 | C29 | C27 | 104.5° | 104.2° |
| C11 | C29 | O30 | 109.8° | 110.5° |
| C11 | C29 | H13 | 107.6° | 110.5° |
| C16 | O17 | P18 | 120.1° | 123.0° |
| O17 | C16 | H5 | 108.9° | 109.5° |
| O17 | C16 | H6 | 108.9° | 109.5° |
| C07 | C08 | C09 | 107.1° | 106.8° |
| C07 | C08 | H2 | 126.4° | 126.6° |
| C10 | C09 | C08 | 106.0° | 107.9° |
| C10 | C09 | H3 | 127.0° | 126.1° |
| C27 | C29 | O30 | 113.1° | 110.5° |
| C29 | C27 | H12 | 113.1° | 110.9° |
| C27 | C29 | H13 | 112.5° | 110.4° |
| O24 | P22 | O21 | 106.5° | 109.5° |
| O24 | P22 | O23 | 112.9° | 109.5° |
| O24 | P22 | C25 | 109.6° | 109.5° |
| O30 | C29 | H13 | 109.0° | 110.5° |
| C29 | O30 | H19 | 109.5° | 114.0° |
| O17 | P18 | O21 | 106.0° | 109.4° |
| O17 | P18 | O19 | 110.3° | 109.5° |
| O17 | P18 | O20 | 109.4° | 109.5° |
| P22 | O21 | P18 | 124.9° | 134.0° |
| O21 | P22 | O23 | 113.1° | 109.4° |
| O21 | P22 | C25 | 104.9° | 109.5° |
| O21 | P18 | O19 | 107.2° | 109.5° |
| O21 | P18 | O20 | 112.3° | 109.5° |
| C09 | C08 | H2 | 126.5° | 126.6° |
| C08 | C09 | H3 | 127.0° | 126.0° |
| O19 | P18 | O20 | 111.5° | 109.5° |
| O23 | P22 | C25 | 109.5° | 109.4° |
| P22 | O23 | H17 | 109.5° | 114.0° |
| P22 | C25 | C26 | 109.5° | 109.5° |
| P22 | C25 | H7 | 109.5° | 109.4° |
| P22 | C25 | H8 | 109.4° | 109.5° |
| P18 | O20 | H16 | 109.5° | 114.0° |
| C26 | C25 | H7 | 109.5° | 109.5° |
| C26 | C25 | H8 | 109.5° | 109.5° |
| C25 | C26 | H9 | 109.5° | 109.5° |
| C25 | C26 | H10 | 109.5° | 109.5° |
| C25 | C26 | H11 | 109.5° | 109.5° |
| H5 | C16 | H6 | 109.4° | 109.5° |
| H7 | C25 | H8 | 109.4° | 109.5° |
| H9 | C26 | H10 | 109.4° | 109.5° |
| H9 | C26 | H11 | 109.4° | 109.5° |
| H10 | C26 | H11 | 109.4° | 109.4° |
| H14 | N01 | H15 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N03 | C04 | N05 | H1 | 180.0° | 179.9° |
| N03 | C04 | N05 | N06 | 0.1° | 0.3° |
| C04 | N03 | C02 | N01 | 179.7° | 180.0° |
| C04 | N03 | C02 | C07 | 0.1° | 0.3° |
| N05 | C04 | N03 | C02 | 0.2° | 0.0° |
| C04 | N05 | N06 | C07 | 0.3° | 0.3° |
| C04 | N05 | N06 | C10 | 179.2° | 179.7° |
| N03 | C02 | N01 | C07 | 179.8° | 179.7° |
| N03 | C02 | C07 | N06 | 0.4° | 0.3° |
| N03 | C02 | C07 | C08 | 179.1° | 179.7° |
| C02 | N03 | C04 | H1 | 179.8° | 180.0° |
| N03 | C02 | N01 | H14 | 0.0° | 179.7° |
| N03 | C02 | N01 | H15 | 120.0° | 0.4° |
| N05 | N06 | C07 | C02 | 0.5° | 0.0° |
| N05 | N06 | C07 | C10 | 179.1° | 179.9° |
| N05 | N06 | C10 | C11 | 1.1° | 0.1° |
| N05 | N06 | C07 | C08 | 179.1° | 180.0° |
| N05 | N06 | C10 | C09 | 179.6° | 180.0° |
| N06 | N05 | C04 | H1 | 179.9° | 179.8° |
| N13 | C12 | C11 | O14 | 177.2° | 144.4° |
| N13 | C12 | C11 | C10 | 56.9° | 23.2° |
| N13 | C12 | C11 | C29 | 66.6° | 97.8° |
| C15 | O14 | C11 | C12 | 106.2° | 92.9° |
| O14 | C15 | C16 | C27 | 116.3° | 114.0° |
| O14 | C15 | C16 | H4 | 121.2° | 123.1° |
| O14 | C15 | C27 | H4 | 114.7° | 118.7° |
| O14 | C15 | C27 | O28 | 89.3° | 155.2° |
| C15 | O14 | C11 | C10 | 135.6° | 145.9° |
| C15 | O14 | C11 | C29 | 11.0° | 26.5° |
| O14 | C15 | C16 | O17 | 100.9° | 71.0° |
| O14 | C15 | C27 | C29 | 32.5° | 37.0° |
| O14 | C15 | C16 | H5 | 19.5° | 169.0° |
| O14 | C15 | C16 | H6 | 138.8° | 49.1° |
| O14 | C15 | C27 | H12 | 153.2° | 81.2° |
| O14 | C11 | C12 | C10 | 120.3° | 121.1° |
| O14 | C11 | C12 | C29 | 116.3° | 117.9° |
| O14 | C11 | C10 | N06 | 61.0° | 179.4° |
| C11 | O14 | C15 | C16 | 112.9° | 158.6° |
| C11 | O14 | C15 | C27 | 10.2° | 40.1° |
| O14 | C11 | C10 | C29 | 119.2° | 117.8° |
| O14 | C11 | C10 | C09 | 119.9° | 0.5° |
| O14 | C11 | C29 | C27 | 33.7° | 2.0° |
| O14 | C11 | C29 | O30 | 155.4° | 120.7° |
| C11 | O14 | C15 | H4 | 124.9° | 78.5° |
| O14 | C11 | C29 | H13 | 86.1° | 116.6° |
| C12 | C11 | C10 | N06 | 61.3° | 58.2° |
| C12 | C11 | C10 | C29 | 118.6° | 121.0° |
| C12 | C11 | C10 | C09 | 117.8° | 121.7° |
| C12 | C11 | C29 | C27 | 87.0° | 117.5° |
| C12 | C11 | C29 | O30 | 34.6° | 1.2° |
| C12 | C11 | C29 | H13 | 153.2° | 123.8° |
| N01 | C02 | C07 | N06 | 179.3° | 180.0° |
| N01 | C02 | C07 | C08 | 1.1° | 0.0° |
| C02 | N01 | H14 | H15 | 120.0° | 179.9° |
| C02 | C07 | N06 | C08 | 179.7° | 180.0° |
| C02 | C07 | N06 | C10 | 179.6° | 180.0° |
| C02 | C07 | C08 | C09 | 179.8° | 180.0° |
| C02 | C07 | C08 | H2 | 0.2° | 0.0° |
| C07 | C02 | N01 | H14 | 179.8° | 0.1° |
| C07 | C02 | N01 | H15 | 60.2° | 180.0° |
| C07 | N06 | C10 | C11 | 179.9° | 180.0° |
| C07 | N06 | C10 | C09 | 0.7° | 0.0° |
| N06 | C07 | C08 | C09 | 0.6° | 0.0° |
| N06 | C07 | C08 | H2 | 179.4° | 180.0° |
| N06 | C10 | C11 | C09 | 179.1° | 179.9° |
| N06 | C10 | C11 | C29 | 179.9° | 62.8° |
| C10 | N06 | C07 | C08 | 0.0° | 0.0° |
| N06 | C10 | C09 | C08 | 1.0° | 0.0° |
| N06 | C10 | C09 | H3 | 179.0° | 180.0° |
| C16 | C15 | C27 | H4 | 123.5° | 122.8° |
| C16 | C15 | C27 | O28 | 148.9° | 86.3° |
| C15 | C16 | O17 | H5 | 120.4° | 120.0° |
| C15 | C16 | O17 | H6 | 120.4° | 120.0° |
| C16 | C15 | C27 | C29 | 89.3° | 155.5° |
| C15 | C16 | O17 | P18 | 159.8° | 180.0° |
| C15 | C16 | H5 | H6 | 118.9° | 120.0° |
| C16 | C15 | C27 | H12 | 31.4° | 37.3° |
| C15 | C27 | O28 | C29 | 114.2° | 112.7° |
| C15 | C27 | O28 | H12 | 117.3° | 123.6° |
| C15 | C27 | C29 | C11 | 38.3° | 20.9° |
| C27 | C15 | C16 | O17 | 15.4° | 175.0° |
| C15 | C27 | C29 | H12 | 117.9° | 118.2° |
| C15 | C27 | C29 | O30 | 157.7° | 97.8° |
| C27 | C15 | C16 | H5 | 135.8° | 55.0° |
| C27 | C15 | C16 | H6 | 105.0° | 65.0° |
| C15 | C27 | C29 | H13 | 78.2° | 139.6° |
| C15 | C27 | O28 | H18 | 180.0° | 180.0° |
| O28 | C27 | C29 | C11 | 77.4° | 139.1° |
| O28 | C27 | C29 | H12 | 126.5° | 123.6° |
| O28 | C27 | C29 | O30 | 42.0° | 20.4° |
| O28 | C27 | C15 | H4 | 25.4° | 36.6° |
| O28 | C27 | C29 | H13 | 166.2° | 102.2° |
| C10 | C11 | C29 | C27 | 155.1° | 121.4° |
| C10 | C11 | C29 | O30 | 83.3° | 119.9° |
| C11 | C10 | C09 | C08 | 179.8° | 180.0° |
| C11 | C10 | C09 | H3 | 0.2° | 0.0° |
| C10 | C11 | C29 | H13 | 35.3° | 2.8° |
| C29 | C11 | C10 | C09 | 0.8° | 117.3° |
| C11 | C29 | C27 | O30 | 119.4° | 118.7° |
| C11 | C29 | C27 | H13 | 116.5° | 118.7° |
| C11 | C29 | O30 | H13 | 117.7° | 122.6° |
| C11 | C29 | C27 | H12 | 156.2° | 97.3° |
| C11 | C29 | O30 | H19 | 180.0° | 180.0° |
| C16 | O17 | P18 | O21 | 50.6° | 175.0° |
| C16 | O17 | P18 | O19 | 65.1° | 55.0° |
| C16 | O17 | P18 | O20 | 171.9° | 65.0° |
| O17 | C16 | C15 | H4 | 137.9° | 52.1° |
| O17 | C16 | H5 | H6 | 118.9° | 120.1° |
| C07 | C08 | C09 | C10 | 1.0° | 0.0° |
| C07 | C08 | C09 | H2 | 180.0° | 180.0° |
| C07 | C08 | C09 | H3 | 179.0° | 180.0° |
| C10 | C09 | C08 | H3 | 180.0° | 180.0° |
| C10 | C09 | C08 | H2 | 179.0° | 180.0° |
| C27 | C29 | O30 | H13 | 126.0° | 122.5° |
| C29 | C27 | C15 | H4 | 147.2° | 81.6° |
| C29 | C27 | O28 | H18 | 65.8° | 67.3° |
| C27 | C29 | O30 | H19 | 63.7° | 65.2° |
| O24 | P22 | O21 | O23 | 124.5° | 120.0° |
| O24 | P22 | O21 | C25 | 116.2° | 120.1° |
| O24 | P22 | O21 | P18 | 165.6° | 59.9° |
| O24 | P22 | O23 | C25 | 122.4° | 120.0° |
| O24 | P22 | C25 | C26 | 49.0° | 55.0° |
| O24 | P22 | C25 | H7 | 71.0° | 65.0° |
| O24 | P22 | C25 | H8 | 169.1° | 175.0° |
| O24 | P22 | O23 | H17 | 0.0° | 180.0° |
| O30 | C29 | C27 | H12 | 84.4° | 144.0° |
| O17 | P18 | O21 | P22 | 93.4° | 160.1° |
| O17 | P18 | O21 | O19 | 117.8° | 120.0° |
| O17 | P18 | O21 | O20 | 119.4° | 120.0° |
| O17 | P18 | O19 | O20 | 121.8° | 120.0° |
| P18 | O17 | C16 | H5 | 39.4° | 60.0° |
| P18 | O17 | C16 | H6 | 79.8° | 60.0° |
| O17 | P18 | O20 | H16 | 122.3° | 60.0° |
| P22 | O21 | P18 | O19 | 148.8° | 40.1° |
| O21 | P22 | O23 | C25 | 116.6° | 120.0° |
| P22 | O21 | P18 | O20 | 26.0° | 79.9° |
| O21 | P22 | C25 | C26 | 65.0° | 175.0° |
| O21 | P22 | C25 | H7 | 175.0° | 55.0° |
| O21 | P22 | C25 | H8 | 55.0° | 65.0° |
| O21 | P22 | O23 | H17 | 121.0° | 60.0° |
| O21 | P18 | O19 | O20 | 123.3° | 120.0° |
| P18 | O21 | P22 | O23 | 41.1° | 60.1° |
| P18 | O21 | P22 | C25 | 78.2° | 180.0° |
| O21 | P18 | O20 | H16 | 120.3° | 60.0° |
| O19 | P18 | O20 | H16 | 0.0° | 180.0° |
| O23 | P22 | C25 | C26 | 173.4° | 65.0° |
| O23 | P22 | C25 | H7 | 53.3° | 175.0° |
| O23 | P22 | C25 | H8 | 66.6° | 55.0° |
| P22 | C25 | C26 | H7 | 120.0° | 120.0° |
| P22 | C25 | C26 | H8 | 120.0° | 120.0° |
| P22 | C25 | H7 | H8 | 119.9° | 120.0° |
| P22 | C25 | C26 | H9 | 180.0° | 60.0° |
| P22 | C25 | C26 | H10 | 60.0° | 60.0° |
| P22 | C25 | C26 | H11 | 60.0° | 180.0° |
| C25 | P22 | O23 | H17 | 122.4° | 60.0° |
| C26 | C25 | H7 | H8 | 120.0° | 120.0° |
| C25 | C26 | H9 | H10 | 120.0° | 120.0° |
| C25 | C26 | H9 | H11 | 120.0° | 120.1° |
| C25 | C26 | H10 | H11 | 120.0° | 120.0° |
| H2 | C08 | C09 | H3 | 0.9° | 0.0° |
| H4 | C15 | C16 | H5 | 101.7° | 67.9° |
| H4 | C15 | C16 | H6 | 17.5° | 172.2° |
| H4 | C15 | C27 | H12 | 92.1° | 160.1° |
| H7 | C25 | C26 | H9 | 60.0° | 60.0° |
| H7 | C25 | C26 | H10 | 180.0° | 180.0° |
| H7 | C25 | C26 | H11 | 60.0° | 60.0° |
| H8 | C25 | C26 | H9 | 60.0° | 180.0° |
| H8 | C25 | C26 | H10 | 60.0° | 60.0° |
| H8 | C25 | C26 | H11 | 180.0° | 60.0° |
| H9 | C26 | H10 | H11 | 119.9° | 120.0° |
| H12 | C27 | C29 | H13 | 39.7° | 21.4° |
| H12 | C27 | O28 | H18 | 62.7° | 56.4° |
| H13 | C29 | O30 | H19 | 62.3° | 57.4° |
