NKV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C04 | N03 | doub | 1.32Å | 1.32Å | Aromatic |
| C04 | N05 | sing | 1.32Å | 1.34Å | Aromatic |
| N03 | C02 | sing | 1.33Å | 1.34Å | Aromatic |
| N05 | C06 | doub | 1.33Å | 1.32Å | Aromatic |
| O21 | C20 | doub | 1.21Å | 1.18Å | |
| C24 | C22 | sing | 1.53Å | 1.53Å | |
| C02 | N01 | sing | 1.39Å | 1.47Å | |
| C02 | C07 | doub | 1.40Å | 1.39Å | Aromatic |
| O15 | C14 | sing | 1.44Å | 1.50Å | |
| O15 | C11 | sing | 1.44Å | 1.52Å | |
| C06 | C07 | sing | 1.41Å | 1.41Å | Aromatic |
| C06 | N10 | sing | 1.37Å | 1.22Å | Aromatic |
| C20 | N01 | sing | 1.35Å | 1.47Å | |
| C20 | C22 | sing | 1.51Å | 1.51Å | |
| C14 | C16 | sing | 1.53Å | 1.50Å | |
| C14 | C13 | sing | 1.54Å | 1.48Å | |
| C11 | N10 | sing | 1.47Å | 1.41Å | |
| C11 | C12 | sing | 1.54Å | 1.47Å | |
| C07 | N08 | sing | 1.35Å | 1.44Å | Aromatic |
| C22 | C23 | sing | 1.53Å | 1.55Å | |
| C16 | O17 | sing | 1.43Å | 1.42Å | |
| N10 | C09 | sing | 1.36Å | 1.21Å | Aromatic |
| O18 | C13 | sing | 1.43Å | 1.44Å | |
| C13 | C12 | sing | 1.54Å | 1.45Å | |
| C12 | O19 | sing | 1.43Å | 1.46Å | |
| N08 | C09 | doub | 1.30Å | 1.36Å | Aromatic |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C22 | H2 | sing | 1.09Å | 1.10Å | |
| C24 | H3 | sing | 1.09Å | 1.10Å | |
| C24 | H4 | sing | 1.09Å | 1.10Å | |
| C24 | H5 | sing | 1.09Å | 1.10Å | |
| C04 | H6 | sing | 1.08Å | 1.08Å | |
| C09 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C23 | H13 | sing | 1.09Å | 1.10Å | |
| C23 | H14 | sing | 1.09Å | 1.10Å | |
| C23 | H15 | sing | 1.09Å | 1.10Å | |
| N01 | H16 | sing | 0.97Å | 1.00Å | |
| O17 | H17 | sing | 0.97Å | 0.95Å | |
| O18 | H18 | sing | 0.97Å | 0.95Å | |
| O19 | H19 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N03 | C04 | N05 | 121.4° | 122.5° |
| C04 | N03 | C02 | 121.0° | 121.2° |
| N03 | C04 | H6 | 119.3° | 118.7° |
| C04 | N05 | C06 | 121.2° | 120.6° |
| N05 | C04 | H6 | 119.3° | 118.8° |
| N03 | C02 | N01 | 119.7° | 120.8° |
| N03 | C02 | C07 | 119.1° | 118.5° |
| N05 | C06 | C07 | 119.1° | 119.0° |
| N05 | C06 | N10 | 137.3° | 135.0° |
| O21 | C20 | N01 | 120.8° | 120.0° |
| O21 | C20 | C22 | 118.7° | 120.1° |
| C24 | C22 | C20 | 107.7° | 109.5° |
| C24 | C22 | C23 | 108.5° | 109.5° |
| C24 | C22 | H2 | 110.7° | 109.5° |
| C22 | C24 | H3 | 109.5° | 109.5° |
| C22 | C24 | H4 | 109.5° | 109.5° |
| C22 | C24 | H5 | 109.4° | 109.5° |
| N01 | C02 | C07 | 121.2° | 120.7° |
| C02 | N01 | C20 | 121.7° | 120.0° |
| C02 | N01 | H16 | 119.1° | 120.0° |
| C02 | C07 | C06 | 118.2° | 118.2° |
| C02 | C07 | N08 | 138.4° | 134.8° |
| C14 | O15 | C11 | 102.9° | 105.3° |
| O15 | C14 | C16 | 108.7° | 110.4° |
| O15 | C14 | C13 | 108.4° | 104.8° |
| O15 | C14 | H10 | 109.8° | 110.4° |
| O15 | C11 | N10 | 110.1° | 110.4° |
| O15 | C11 | C12 | 105.8° | 104.8° |
| O15 | C11 | H8 | 108.6° | 110.5° |
| C07 | C06 | N10 | 103.6° | 106.0° |
| C06 | C07 | N08 | 103.4° | 107.1° |
| C06 | N10 | C11 | 117.5° | 126.3° |
| C06 | N10 | C09 | 122.4° | 107.5° |
| N01 | C20 | C22 | 120.5° | 120.0° |
| C20 | N01 | H16 | 119.1° | 120.0° |
| C20 | C22 | C23 | 108.8° | 109.4° |
| C20 | C22 | H2 | 110.9° | 109.5° |
| C16 | C14 | C13 | 110.1° | 110.4° |
| C14 | C16 | O17 | 109.3° | 109.5° |
| C16 | C14 | H10 | 109.7° | 110.4° |
| C14 | C16 | H11 | 109.5° | 109.4° |
| C14 | C16 | H12 | 109.5° | 109.5° |
| C14 | C13 | O18 | 109.7° | 110.6° |
| C14 | C13 | C12 | 107.1° | 104.1° |
| C14 | C13 | H1 | 109.7° | 110.5° |
| C13 | C14 | H10 | 110.1° | 110.4° |
| N10 | C11 | C12 | 113.0° | 110.3° |
| C11 | N10 | C09 | 120.1° | 126.3° |
| N10 | C11 | H8 | 110.0° | 110.3° |
| C11 | C12 | C13 | 105.9° | 104.1° |
| C11 | C12 | O19 | 110.0° | 110.5° |
| C12 | C11 | H8 | 109.2° | 110.4° |
| C11 | C12 | H9 | 110.2° | 110.5° |
| C07 | N08 | C09 | 105.5° | 109.5° |
| C23 | C22 | H2 | 110.3° | 109.4° |
| C22 | C23 | H13 | 109.5° | 109.5° |
| C22 | C23 | H14 | 109.4° | 109.5° |
| C22 | C23 | H15 | 109.5° | 109.4° |
| O17 | C16 | H11 | 109.5° | 109.5° |
| O17 | C16 | H12 | 109.5° | 109.5° |
| C16 | O17 | H17 | 109.5° | 114.0° |
| N10 | C09 | N08 | 105.1° | 110.0° |
| N10 | C09 | H7 | 127.5° | 125.0° |
| O18 | C13 | C12 | 109.9° | 110.5° |
| O18 | C13 | H1 | 110.3° | 110.4° |
| C13 | O18 | H18 | 109.5° | 114.0° |
| C13 | C12 | O19 | 109.9° | 110.5° |
| C12 | C13 | H1 | 110.0° | 110.5° |
| C13 | C12 | H9 | 110.4° | 110.5° |
| O19 | C12 | H9 | 110.3° | 110.5° |
| C12 | O19 | H19 | 109.5° | 114.0° |
| N08 | C09 | H7 | 127.4° | 125.0° |
| H3 | C24 | H4 | 109.4° | 109.5° |
| H3 | C24 | H5 | 109.4° | 109.5° |
| H4 | C24 | H5 | 109.5° | 109.5° |
| H11 | C16 | H12 | 109.5° | 109.5° |
| H13 | C23 | H14 | 109.5° | 109.5° |
| H13 | C23 | H15 | 109.4° | 109.5° |
| H14 | C23 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N03 | C04 | N05 | H6 | 180.0° | 180.0° |
| N03 | C04 | N05 | C06 | 0.1° | 0.2° |
| C04 | N03 | C02 | N01 | 179.2° | 180.0° |
| C04 | N03 | C02 | C07 | 0.9° | 0.2° |
| N05 | C04 | N03 | C02 | 0.4° | 0.0° |
| C04 | N05 | C06 | C07 | 0.0° | 0.2° |
| C04 | N05 | C06 | N10 | 179.9° | 179.7° |
| N03 | C02 | N01 | C07 | 178.3° | 179.8° |
| N03 | C02 | C07 | C06 | 0.9° | 0.2° |
| N03 | C02 | N01 | C20 | 35.2° | 0.3° |
| N03 | C02 | C07 | N08 | 179.5° | 179.7° |
| C02 | N03 | C04 | H6 | 179.6° | 180.0° |
| N03 | C02 | N01 | H16 | 144.8° | 179.8° |
| N05 | C06 | C07 | C02 | 0.5° | 0.0° |
| N05 | C06 | C07 | N10 | 180.0° | 179.9° |
| N05 | C06 | N10 | C11 | 0.3° | 0.2° |
| N05 | C06 | C07 | N08 | 179.9° | 179.9° |
| N05 | C06 | N10 | C09 | 179.8° | 179.9° |
| C06 | N05 | C04 | H6 | 179.9° | 179.8° |
| O21 | C20 | C22 | C24 | 23.9° | 120.0° |
| O21 | C20 | N01 | C02 | 0.9° | 0.0° |
| O21 | C20 | N01 | C22 | 179.9° | 180.0° |
| O21 | C20 | C22 | C23 | 141.3° | 0.0° |
| O21 | C20 | C22 | H2 | 97.3° | 120.0° |
| O21 | C20 | N01 | H16 | 179.1° | 180.0° |
| C24 | C22 | C20 | N01 | 156.0° | 60.0° |
| C24 | C22 | C20 | C23 | 117.4° | 120.0° |
| C24 | C22 | C20 | H2 | 121.2° | 120.0° |
| C24 | C22 | C23 | H2 | 121.3° | 120.0° |
| C22 | C24 | H3 | H4 | 120.0° | 120.0° |
| C22 | C24 | H3 | H5 | 120.0° | 120.0° |
| C22 | C24 | H4 | H5 | 120.0° | 120.0° |
| C24 | C22 | C23 | H13 | 180.0° | 180.0° |
| C24 | C22 | C23 | H14 | 60.0° | 60.0° |
| C24 | C22 | C23 | H15 | 60.0° | 60.0° |
| N01 | C02 | C07 | C06 | 179.2° | 180.0° |
| C02 | N01 | C20 | H16 | 180.0° | 180.0° |
| C02 | N01 | C20 | C22 | 179.0° | 180.0° |
| N01 | C02 | C07 | N08 | 1.3° | 0.1° |
| C02 | C07 | C06 | N08 | 179.7° | 179.9° |
| C02 | C07 | C06 | N10 | 179.6° | 179.9° |
| C07 | C02 | N01 | C20 | 146.5° | 179.9° |
| C02 | C07 | N08 | C09 | 179.5° | 179.9° |
| C07 | C02 | N01 | H16 | 33.5° | 0.0° |
| O15 | C14 | C16 | C13 | 118.6° | 115.4° |
| O15 | C14 | C16 | H10 | 120.0° | 122.3° |
| O15 | C14 | C13 | H10 | 120.1° | 118.9° |
| C14 | O15 | C11 | N10 | 150.6° | 159.3° |
| C14 | O15 | C11 | C12 | 28.2° | 40.5° |
| O15 | C14 | C16 | O17 | 171.3° | 69.6° |
| O15 | C14 | C13 | O18 | 114.6° | 142.7° |
| O15 | C14 | C13 | C12 | 4.7° | 24.0° |
| O15 | C14 | C13 | H1 | 124.1° | 94.7° |
| C14 | O15 | C11 | H8 | 88.9° | 78.4° |
| O15 | C14 | C16 | H11 | 68.7° | 170.4° |
| O15 | C14 | C16 | H12 | 51.4° | 50.4° |
| O15 | C11 | N10 | C06 | 88.1° | 159.6° |
| C11 | O15 | C14 | C16 | 134.1° | 159.3° |
| C11 | O15 | C14 | C13 | 14.4° | 40.5° |
| O15 | C11 | N10 | C12 | 118.1° | 115.4° |
| O15 | C11 | N10 | H8 | 119.6° | 122.4° |
| O15 | C11 | C12 | H8 | 116.7° | 119.0° |
| O15 | C11 | N10 | C09 | 91.4° | 20.3° |
| O15 | C11 | C12 | C13 | 32.0° | 24.0° |
| O15 | C11 | C12 | O19 | 150.8° | 142.6° |
| O15 | C11 | C12 | H9 | 87.4° | 94.7° |
| C11 | O15 | C14 | H10 | 105.9° | 78.4° |
| C07 | C06 | N10 | C11 | 179.7° | 179.9° |
| C07 | C06 | N10 | C09 | 0.2° | 0.0° |
| C06 | C07 | N08 | C09 | 0.1° | 0.0° |
| C06 | N10 | C11 | C09 | 179.5° | 179.9° |
| C06 | N10 | C11 | C12 | 153.8° | 85.0° |
| N10 | C06 | C07 | N08 | 0.1° | 0.0° |
| C06 | N10 | C09 | N08 | 0.1° | 0.0° |
| C06 | N10 | C09 | H7 | 179.9° | 180.0° |
| C06 | N10 | C11 | H8 | 31.4° | 37.2° |
| N01 | C20 | C22 | C23 | 38.7° | 180.0° |
| N01 | C20 | C22 | H2 | 82.8° | 60.0° |
| C20 | C22 | C23 | H2 | 121.8° | 120.0° |
| C20 | C22 | C24 | H3 | 180.0° | 180.0° |
| C20 | C22 | C24 | H4 | 60.0° | 60.0° |
| C20 | C22 | C24 | H5 | 60.0° | 60.0° |
| C20 | C22 | C23 | H13 | 63.1° | 60.0° |
| C20 | C22 | C23 | H14 | 176.9° | 180.0° |
| C20 | C22 | C23 | H15 | 56.9° | 60.0° |
| C22 | C20 | N01 | H16 | 1.0° | 0.0° |
| C16 | C14 | C13 | H10 | 121.1° | 122.3° |
| C14 | C16 | O17 | H11 | 120.0° | 119.9° |
| C14 | C16 | O17 | H12 | 120.0° | 120.1° |
| C16 | C14 | C13 | O18 | 126.6° | 98.5° |
| C16 | C14 | C13 | C12 | 114.1° | 142.8° |
| C16 | C14 | C13 | H1 | 5.3° | 24.1° |
| C14 | C16 | H11 | H12 | 120.1° | 120.0° |
| C14 | C16 | O17 | H17 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 22.7° | 0.0° |
| C13 | C14 | C16 | O17 | 70.0° | 175.0° |
| C14 | C13 | O18 | C12 | 117.5° | 114.7° |
| C14 | C13 | O18 | H1 | 121.0° | 122.7° |
| C14 | C13 | C12 | H1 | 119.2° | 118.7° |
| C14 | C13 | C12 | O19 | 141.5° | 118.7° |
| C14 | C13 | C12 | H9 | 96.6° | 118.7° |
| C13 | C14 | C16 | H11 | 49.9° | 55.1° |
| C13 | C14 | C16 | H12 | 170.0° | 65.0° |
| C14 | C13 | O18 | H18 | 180.0° | 65.3° |
| N10 | C11 | C12 | H8 | 122.8° | 122.2° |
| N10 | C11 | C12 | C13 | 152.5° | 142.8° |
| N10 | C11 | C12 | O19 | 88.7° | 98.5° |
| C11 | N10 | C09 | N08 | 179.6° | 179.9° |
| C11 | N10 | C09 | H7 | 0.4° | 0.1° |
| N10 | C11 | C12 | H9 | 33.1° | 24.2° |
| C12 | C11 | N10 | C09 | 26.7° | 95.1° |
| C11 | C12 | C13 | O18 | 96.5° | 118.8° |
| C11 | C12 | C13 | O19 | 118.8° | 118.7° |
| C11 | C12 | C13 | H9 | 119.3° | 118.7° |
| C11 | C12 | O19 | H9 | 121.8° | 122.7° |
| C11 | C12 | C13 | H1 | 141.9° | 118.7° |
| C11 | C12 | O19 | H19 | 180.0° | 176.1° |
| C07 | N08 | C09 | N10 | 0.0° | 0.0° |
| C07 | N08 | C09 | H7 | 180.0° | 180.0° |
| C23 | C22 | C24 | H3 | 62.4° | 60.0° |
| C23 | C22 | C24 | H4 | 177.6° | 180.0° |
| C23 | C22 | C24 | H5 | 57.6° | 60.0° |
| C22 | C23 | H13 | H14 | 120.0° | 120.0° |
| C22 | C23 | H13 | H15 | 120.0° | 120.0° |
| C22 | C23 | H14 | H15 | 120.0° | 120.0° |
| O17 | C16 | C14 | H10 | 51.3° | 52.7° |
| O17 | C16 | H11 | H12 | 120.1° | 120.0° |
| N10 | C09 | N08 | H7 | 180.0° | 180.0° |
| C09 | N10 | C11 | H8 | 149.0° | 142.7° |
| O18 | C13 | C12 | H1 | 121.6° | 122.5° |
| O18 | C13 | C12 | O19 | 22.3° | 0.1° |
| O18 | C13 | C12 | H9 | 144.2° | 122.6° |
| O18 | C13 | C14 | H10 | 5.5° | 23.8° |
| C13 | C12 | O19 | H9 | 122.0° | 122.7° |
| C13 | C12 | C11 | H8 | 84.7° | 95.0° |
| C12 | C13 | C14 | H10 | 124.7° | 94.9° |
| C12 | C13 | O18 | H18 | 62.5° | 179.9° |
| C13 | C12 | O19 | H19 | 63.8° | 61.4° |
| O19 | C12 | C13 | H1 | 99.3° | 122.7° |
| O19 | C12 | C11 | H8 | 34.1° | 23.7° |
| H1 | C13 | C12 | H9 | 22.6° | 0.0° |
| H1 | C13 | C14 | H10 | 115.9° | 146.4° |
| H1 | C13 | O18 | H18 | 59.0° | 57.3° |
| H2 | C22 | C24 | H3 | 58.7° | 60.0° |
| H2 | C22 | C24 | H4 | 61.3° | 60.0° |
| H2 | C22 | C24 | H5 | 178.6° | 180.0° |
| H2 | C22 | C23 | H13 | 58.7° | 60.0° |
| H2 | C22 | C23 | H14 | 61.3° | 60.0° |
| H2 | C22 | C23 | H15 | 178.7° | 180.0° |
| H3 | C24 | H4 | H5 | 120.0° | 120.0° |
| H8 | C11 | C12 | H9 | 155.9° | 146.3° |
| H9 | C12 | O19 | H19 | 58.2° | 61.3° |
| H10 | C14 | C16 | H11 | 171.3° | 67.2° |
| H10 | C14 | C16 | H12 | 68.7° | 172.7° |
| H11 | C16 | O17 | H17 | 60.1° | 60.1° |
| H12 | C16 | O17 | H17 | 60.0° | 60.0° |
| H13 | C23 | H14 | H15 | 120.0° | 120.0° |
