RQ2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O13 | C12 | sing | 1.43Å | 1.33Å | |
| C07 | N06 | doub | 1.30Å | 1.34Å | Aromatic |
| C07 | N08 | sing | 1.36Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.53Å | 1.46Å | |
| N06 | C05 | sing | 1.36Å | 1.38Å | Aromatic |
| C09 | N08 | sing | 1.47Å | 1.52Å | |
| C09 | O10 | sing | 1.43Å | 1.33Å | |
| N08 | C04 | sing | 1.37Å | 1.41Å | Aromatic |
| C11 | O10 | sing | 1.43Å | 1.34Å | |
| C11 | C14 | sing | 1.53Å | 1.60Å | |
| C05 | C04 | doub | 1.40Å | 1.38Å | Aromatic |
| C05 | C28 | sing | 1.41Å | 1.42Å | |
| O29 | C28 | doub | 1.22Å | 1.22Å | |
| C04 | N03 | sing | 1.34Å | 1.34Å | |
| C28 | N30 | sing | 1.35Å | 1.35Å | |
| O15 | C14 | sing | 1.43Å | 1.22Å | |
| O15 | P16 | sing | 1.61Å | 1.64Å | |
| O17 | P16 | doub | 1.48Å | 1.46Å | |
| N03 | C02 | doub | 1.31Å | 1.33Å | |
| N30 | C02 | sing | 1.36Å | 1.41Å | |
| C02 | N01 | sing | 1.37Å | 1.32Å | |
| P16 | O18 | sing | 1.61Å | 1.48Å | |
| P16 | O19 | sing | 1.61Å | 1.47Å | |
| O19 | P20 | sing | 1.61Å | 1.71Å | |
| O26 | P24 | doub | 1.48Å | 1.49Å | |
| O23 | P20 | sing | 1.61Å | 1.43Å | |
| O23 | P24 | sing | 1.61Å | 1.59Å | |
| O27 | P24 | sing | 1.61Å | 1.48Å | |
| P20 | O22 | doub | 1.48Å | 1.44Å | |
| P20 | O21 | sing | 1.61Å | 1.42Å | |
| P24 | O25 | sing | 1.61Å | 1.48Å | |
| C07 | H1 | sing | 1.08Å | 1.08Å | |
| C09 | H2 | sing | 1.09Å | 1.10Å | |
| C09 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| N01 | H9 | sing | 0.97Å | 1.00Å | |
| N01 | H10 | sing | 0.97Å | 1.00Å | |
| N30 | H11 | sing | 0.97Å | 1.00Å | |
| O13 | H12 | sing | 0.97Å | 0.95Å | |
| O18 | H13 | sing | 0.97Å | 0.95Å | |
| O21 | H14 | sing | 0.97Å | 0.95Å | |
| O25 | H15 | sing | 0.97Å | 0.95Å | |
| O27 | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O13 | C12 | C11 | 106.6° | 109.5° |
| O13 | C12 | H5 | 110.2° | 109.4° |
| O13 | C12 | H6 | 110.2° | 109.5° |
| C12 | O13 | H12 | 109.5° | 114.0° |
| N06 | C07 | N08 | 113.0° | 109.8° |
| C07 | N06 | C05 | 104.9° | 109.3° |
| N06 | C07 | H1 | 123.5° | 125.1° |
| C07 | N08 | C09 | 121.0° | 126.2° |
| C07 | N08 | C04 | 104.6° | 107.5° |
| N08 | C07 | H1 | 123.5° | 125.1° |
| C12 | C11 | O10 | 109.7° | 109.5° |
| C12 | C11 | C14 | 108.7° | 109.5° |
| C12 | C11 | H4 | 111.1° | 109.4° |
| C11 | C12 | H5 | 110.2° | 109.5° |
| C11 | C12 | H6 | 110.2° | 109.5° |
| N06 | C05 | C04 | 110.8° | 107.3° |
| N06 | C05 | C28 | 128.5° | 134.1° |
| N08 | C09 | O10 | 113.6° | 109.5° |
| C09 | N08 | C04 | 134.2° | 126.3° |
| N08 | C09 | H2 | 108.4° | 109.4° |
| N08 | C09 | H3 | 108.4° | 109.5° |
| C09 | O10 | C11 | 122.9° | 114.0° |
| O10 | C09 | H2 | 108.4° | 109.5° |
| O10 | C09 | H3 | 108.4° | 109.5° |
| N08 | C04 | C05 | 106.7° | 106.1° |
| N08 | C04 | N03 | 130.6° | 134.2° |
| O10 | C11 | C14 | 104.6° | 109.5° |
| O10 | C11 | H4 | 113.2° | 109.4° |
| C11 | C14 | O15 | 109.6° | 109.5° |
| C14 | C11 | H4 | 109.3° | 109.5° |
| C11 | C14 | H7 | 109.4° | 109.5° |
| C11 | C14 | H8 | 109.4° | 109.4° |
| C04 | C05 | C28 | 120.7° | 118.6° |
| C05 | C04 | N03 | 122.7° | 119.7° |
| C05 | C28 | O29 | 129.3° | 120.8° |
| C05 | C28 | N30 | 115.8° | 118.3° |
| O29 | C28 | N30 | 114.9° | 120.9° |
| C04 | N03 | C02 | 116.8° | 121.1° |
| C28 | N30 | C02 | 120.4° | 120.3° |
| C28 | N30 | H11 | 119.8° | 119.8° |
| C14 | O15 | P16 | 124.7° | 123.0° |
| O15 | C14 | H7 | 109.4° | 109.5° |
| O15 | C14 | H8 | 109.4° | 109.5° |
| O15 | P16 | O17 | 90.3° | 109.5° |
| O15 | P16 | O18 | 96.3° | 109.5° |
| O15 | P16 | O19 | 110.1° | 109.5° |
| O17 | P16 | O18 | 115.7° | 109.5° |
| O17 | P16 | O19 | 119.9° | 109.5° |
| N03 | C02 | N30 | 123.6° | 121.9° |
| N03 | C02 | N01 | 119.1° | 119.1° |
| N30 | C02 | N01 | 117.3° | 119.0° |
| C02 | N30 | H11 | 119.8° | 119.9° |
| C02 | N01 | H9 | 120.0° | 120.0° |
| C02 | N01 | H10 | 120.0° | 120.0° |
| O18 | P16 | O19 | 117.1° | 109.5° |
| P16 | O18 | H13 | 109.5° | 114.0° |
| P16 | O19 | P20 | 128.2° | 134.0° |
| O19 | P20 | O23 | 97.6° | 109.5° |
| O19 | P20 | O22 | 102.6° | 109.4° |
| O19 | P20 | O21 | 105.6° | 109.5° |
| O26 | P24 | O23 | 103.6° | 109.5° |
| O26 | P24 | O27 | 114.6° | 109.5° |
| O26 | P24 | O25 | 113.0° | 109.5° |
| P20 | O23 | P24 | 135.7° | 134.0° |
| O23 | P20 | O22 | 115.0° | 109.5° |
| O23 | P20 | O21 | 109.5° | 109.5° |
| O23 | P24 | O27 | 103.0° | 109.4° |
| O23 | P24 | O25 | 110.4° | 109.5° |
| O27 | P24 | O25 | 111.4° | 109.5° |
| P24 | O27 | H16 | 109.5° | 114.0° |
| O22 | P20 | O21 | 122.6° | 109.5° |
| P20 | O21 | H14 | 109.5° | 114.0° |
| P24 | O25 | H15 | 109.5° | 114.0° |
| H2 | C09 | H3 | 109.5° | 109.5° |
| H5 | C12 | H6 | 109.4° | 109.4° |
| H7 | C14 | H8 | 109.5° | 109.4° |
| H9 | N01 | H10 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O13 | C12 | C11 | H5 | 119.6° | 120.0° |
| O13 | C12 | C11 | H6 | 119.6° | 120.0° |
| O13 | C12 | C11 | O10 | 164.6° | 65.0° |
| O13 | C12 | C11 | C14 | 81.6° | 55.0° |
| O13 | C12 | C11 | H4 | 38.7° | 175.0° |
| O13 | C12 | H5 | H6 | 121.3° | 120.0° |
| N06 | C07 | N08 | H1 | 180.0° | 179.9° |
| N06 | C07 | N08 | C09 | 176.4° | 180.0° |
| N06 | C07 | N08 | C04 | 0.0° | 0.1° |
| C07 | N06 | C05 | C04 | 0.5° | 0.0° |
| C07 | N06 | C05 | C28 | 179.8° | 179.6° |
| N08 | C07 | N06 | C05 | 0.3° | 0.1° |
| C07 | N08 | C09 | C04 | 175.2° | 179.9° |
| C07 | N08 | C09 | O10 | 168.0° | 0.0° |
| C07 | N08 | C04 | C05 | 0.3° | 0.1° |
| C07 | N08 | C04 | N03 | 179.9° | 179.9° |
| C07 | N08 | C09 | H2 | 71.5° | 120.0° |
| C07 | N08 | C09 | H3 | 47.3° | 120.0° |
| C12 | C11 | O10 | C09 | 71.8° | 90.0° |
| C12 | C11 | O10 | C14 | 116.4° | 120.0° |
| C12 | C11 | O10 | H4 | 124.7° | 120.0° |
| C12 | C11 | C14 | H4 | 121.5° | 120.0° |
| C12 | C11 | C14 | O15 | 99.8° | 55.0° |
| C11 | C12 | H5 | H6 | 121.3° | 120.0° |
| C12 | C11 | C14 | H7 | 140.2° | 65.0° |
| C12 | C11 | C14 | H8 | 20.3° | 175.1° |
| C11 | C12 | O13 | H12 | 180.0° | 180.0° |
| N06 | C05 | C04 | N08 | 0.5° | 0.0° |
| N06 | C05 | C04 | C28 | 179.8° | 179.7° |
| N06 | C05 | C28 | O29 | 1.0° | 0.4° |
| N06 | C05 | C04 | N03 | 179.6° | 180.0° |
| N06 | C05 | C28 | N30 | 178.3° | 179.9° |
| C05 | N06 | C07 | H1 | 179.7° | 179.9° |
| N08 | C09 | O10 | H2 | 120.6° | 119.9° |
| N08 | C09 | O10 | H3 | 120.6° | 120.0° |
| N08 | C09 | O10 | C11 | 93.8° | 180.0° |
| C09 | N08 | C04 | C05 | 176.0° | 180.0° |
| C09 | N08 | C04 | N03 | 4.1° | 0.0° |
| C09 | N08 | C07 | H1 | 3.6° | 0.1° |
| N08 | C09 | H2 | H3 | 118.1° | 120.0° |
| O10 | C09 | N08 | C04 | 7.2° | 180.0° |
| C09 | O10 | C11 | C14 | 171.8° | 150.0° |
| O10 | C09 | H2 | H3 | 118.1° | 120.0° |
| C09 | O10 | C11 | H4 | 52.9° | 30.0° |
| N08 | C04 | C05 | N03 | 179.9° | 180.0° |
| N08 | C04 | C05 | C28 | 179.8° | 179.7° |
| N08 | C04 | N03 | C02 | 179.0° | 180.0° |
| C04 | N08 | C07 | H1 | 180.0° | 179.9° |
| C04 | N08 | C09 | H2 | 113.3° | 60.1° |
| C04 | N08 | C09 | H3 | 127.9° | 60.0° |
| O10 | C11 | C14 | H4 | 121.5° | 120.0° |
| O10 | C11 | C14 | O15 | 143.2° | 65.0° |
| C11 | O10 | C09 | H2 | 145.6° | 60.0° |
| C11 | O10 | C09 | H3 | 26.8° | 60.0° |
| O10 | C11 | C12 | H5 | 45.0° | 55.0° |
| O10 | C11 | C12 | H6 | 75.9° | 174.9° |
| O10 | C11 | C14 | H7 | 23.1° | 174.9° |
| O10 | C11 | C14 | H8 | 96.8° | 55.0° |
| C11 | C14 | O15 | H7 | 120.0° | 120.0° |
| C11 | C14 | O15 | H8 | 120.0° | 120.0° |
| C11 | C14 | O15 | P16 | 161.3° | 180.0° |
| C14 | C11 | C12 | H5 | 158.8° | 175.0° |
| C14 | C11 | C12 | H6 | 37.9° | 65.0° |
| C11 | C14 | H7 | H8 | 119.9° | 119.9° |
| C04 | C05 | C28 | O29 | 178.7° | 180.0° |
| C04 | C05 | C28 | N30 | 1.4° | 0.3° |
| C05 | C04 | N03 | C02 | 1.2° | 0.0° |
| C05 | C28 | O29 | N30 | 177.3° | 179.7° |
| C28 | C05 | C04 | N03 | 0.1° | 0.3° |
| C05 | C28 | N30 | C02 | 1.4° | 0.0° |
| C05 | C28 | N30 | H11 | 178.6° | 180.0° |
| O29 | C28 | N30 | C02 | 179.1° | 179.7° |
| O29 | C28 | N30 | H11 | 0.9° | 0.3° |
| C04 | N03 | C02 | N30 | 1.2° | 0.3° |
| C04 | N03 | C02 | N01 | 179.3° | 180.0° |
| C28 | N30 | C02 | N03 | 0.1° | 0.3° |
| C28 | N30 | C02 | H11 | 180.0° | 180.0° |
| C28 | N30 | C02 | N01 | 179.4° | 180.0° |
| C14 | O15 | P16 | O17 | 153.5° | 55.0° |
| C14 | O15 | P16 | O18 | 90.5° | 65.0° |
| C14 | O15 | P16 | O19 | 31.3° | 175.0° |
| O15 | C14 | C11 | H4 | 21.7° | 175.0° |
| O15 | C14 | H7 | H8 | 119.9° | 120.0° |
| O15 | P16 | O17 | O18 | 97.2° | 120.0° |
| O15 | P16 | O17 | O19 | 113.5° | 120.0° |
| O15 | P16 | O18 | O19 | 116.4° | 120.0° |
| O15 | P16 | O19 | P20 | 175.7° | 165.0° |
| P16 | O15 | C14 | H7 | 41.3° | 60.0° |
| P16 | O15 | C14 | H8 | 78.7° | 60.0° |
| O15 | P16 | O18 | H13 | 93.4° | 60.0° |
| O17 | P16 | O18 | O19 | 150.2° | 120.0° |
| O17 | P16 | O19 | P20 | 81.9° | 45.0° |
| O17 | P16 | O18 | H13 | 0.0° | 180.0° |
| N03 | C02 | N30 | N01 | 179.5° | 179.7° |
| N03 | C02 | N01 | H9 | 0.0° | 0.1° |
| N03 | C02 | N01 | H10 | 180.0° | 180.0° |
| N03 | C02 | N30 | H11 | 179.8° | 179.7° |
| N30 | C02 | N01 | H9 | 179.5° | 179.7° |
| N30 | C02 | N01 | H10 | 0.5° | 0.3° |
| C02 | N01 | H9 | H10 | 180.0° | 180.0° |
| N01 | C02 | N30 | H11 | 0.7° | 0.0° |
| O18 | P16 | O19 | P20 | 67.1° | 75.0° |
| P16 | O19 | P20 | O23 | 74.5° | 160.0° |
| P16 | O19 | P20 | O22 | 43.3° | 40.0° |
| P16 | O19 | P20 | O21 | 172.8° | 80.0° |
| O19 | P16 | O18 | H13 | 150.2° | 60.0° |
| O19 | P20 | O23 | O22 | 107.8° | 120.0° |
| O19 | P20 | O23 | O21 | 109.6° | 120.0° |
| O19 | P20 | O23 | P24 | 150.0° | 165.0° |
| O19 | P20 | O22 | O21 | 118.0° | 120.0° |
| O19 | P20 | O21 | H14 | 116.6° | 60.0° |
| O26 | P24 | O23 | P20 | 150.5° | 40.0° |
| O26 | P24 | O23 | O27 | 119.6° | 120.0° |
| O26 | P24 | O23 | O25 | 121.3° | 120.0° |
| O26 | P24 | O27 | O25 | 129.9° | 120.0° |
| O26 | P24 | O25 | H15 | 0.0° | 60.0° |
| O26 | P24 | O27 | H16 | 0.0° | 180.0° |
| P20 | O23 | P24 | O27 | 89.8° | 80.0° |
| O23 | P20 | O22 | O21 | 137.2° | 120.0° |
| P20 | O23 | P24 | O25 | 29.2° | 160.0° |
| O23 | P20 | O21 | H14 | 139.2° | 60.0° |
| O23 | P24 | O27 | O25 | 118.3° | 120.0° |
| P24 | O23 | P20 | O22 | 102.2° | 45.0° |
| P24 | O23 | P20 | O21 | 40.4° | 75.1° |
| O23 | P24 | O25 | H15 | 115.5° | 179.9° |
| O23 | P24 | O27 | H16 | 111.8° | 60.0° |
| O27 | P24 | O25 | H15 | 130.7° | 60.0° |
| O22 | P20 | O21 | H14 | 0.0° | 180.0° |
| O25 | P24 | O27 | H16 | 129.9° | 60.0° |
| H4 | C11 | C12 | H5 | 80.9° | 65.0° |
| H4 | C11 | C12 | H6 | 158.3° | 55.0° |
| H4 | C11 | C14 | H7 | 98.3° | 55.0° |
| H4 | C11 | C14 | H8 | 141.7° | 65.0° |
| H5 | C12 | O13 | H12 | 60.4° | 60.0° |
| H6 | C12 | O13 | H12 | 60.5° | 59.9° |
