K3D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C2 | doub | 1.22Å | 1.23Å | |
| C1 | N | sing | 1.46Å | 1.46Å | |
| C1 | C | sing | 1.53Å | 1.52Å | |
| C3 | C4 | sing | 1.53Å | 1.51Å | |
| C3 | N1 | sing | 1.47Å | 1.49Å | |
| C2 | N | sing | 1.35Å | 1.39Å | |
| C2 | N1 | sing | 1.35Å | 1.48Å | |
| C8 | C7 | sing | 1.51Å | 1.53Å | |
| C4 | N2 | sing | 1.47Å | 1.46Å | |
| N1 | C6 | sing | 1.47Å | 1.52Å | |
| N2 | C7 | sing | 1.35Å | 1.43Å | |
| N2 | C5 | sing | 1.47Å | 1.52Å | |
| C7 | O1 | doub | 1.21Å | 1.21Å | |
| C6 | C5 | sing | 1.53Å | 1.55Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| N | H10 | sing | 0.97Å | 1.00Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H14 | sing | 1.09Å | 1.10Å | |
| C1 | H15 | sing | 1.09Å | 1.10Å | |
| C3 | H16 | sing | 1.09Å | 1.10Å | |
| C3 | H17 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C2 | N | 121.1° | 120.0° |
| O | C2 | N1 | 123.6° | 120.0° |
| N | C1 | C | 108.8° | 109.5° |
| C1 | N | C2 | 120.9° | 120.0° |
| C1 | N | H10 | 119.6° | 120.1° |
| N | C1 | H14 | 109.6° | 109.5° |
| N | C1 | H15 | 109.6° | 109.5° |
| C1 | C | H11 | 109.5° | 109.5° |
| C1 | C | H12 | 109.5° | 109.5° |
| C1 | C | H13 | 109.5° | 109.5° |
| C | C1 | H14 | 109.6° | 109.5° |
| C | C1 | H15 | 109.6° | 109.5° |
| C4 | C3 | N1 | 110.5° | 108.6° |
| C3 | C4 | N2 | 108.3° | 108.6° |
| C3 | C4 | H1 | 109.8° | 109.8° |
| C3 | C4 | H2 | 109.7° | 109.6° |
| C4 | C3 | H16 | 109.2° | 109.6° |
| C4 | C3 | H17 | 109.2° | 109.6° |
| C3 | N1 | C2 | 112.6° | 120.6° |
| C3 | N1 | C6 | 115.5° | 118.8° |
| N1 | C3 | H16 | 109.2° | 109.6° |
| N1 | C3 | H17 | 109.2° | 109.6° |
| N | C2 | N1 | 115.2° | 120.0° |
| C2 | N | H10 | 119.5° | 119.9° |
| C2 | N1 | C6 | 116.5° | 120.6° |
| C8 | C7 | N2 | 123.6° | 120.0° |
| C8 | C7 | O1 | 117.8° | 120.0° |
| C7 | C8 | H7 | 109.5° | 109.4° |
| C7 | C8 | H8 | 109.5° | 109.5° |
| C7 | C8 | H9 | 109.5° | 109.4° |
| C4 | N2 | C7 | 122.8° | 120.6° |
| C4 | N2 | C5 | 108.9° | 118.7° |
| N2 | C4 | H1 | 109.7° | 109.6° |
| N2 | C4 | H2 | 109.8° | 109.6° |
| N1 | C6 | C5 | 116.3° | 108.6° |
| N1 | C6 | H5 | 107.7° | 109.6° |
| N1 | C6 | H6 | 107.8° | 109.6° |
| C7 | N2 | C5 | 119.9° | 120.7° |
| N2 | C7 | O1 | 118.7° | 120.0° |
| N2 | C5 | C6 | 111.3° | 108.4° |
| N2 | C5 | H3 | 109.0° | 109.5° |
| N2 | C5 | H4 | 109.0° | 110.1° |
| C6 | C5 | H3 | 109.0° | 109.6° |
| C6 | C5 | H4 | 109.0° | 109.6° |
| C5 | C6 | H5 | 107.7° | 109.6° |
| C5 | C6 | H6 | 107.7° | 109.6° |
| H1 | C4 | H2 | 109.5° | 109.6° |
| H3 | C5 | H4 | 109.4° | 109.6° |
| H5 | C6 | H6 | 109.5° | 109.7° |
| H7 | C8 | H8 | 109.5° | 109.5° |
| H7 | C8 | H9 | 109.5° | 109.5° |
| H8 | C8 | H9 | 109.5° | 109.5° |
| H11 | C | H12 | 109.5° | 109.5° |
| H11 | C | H13 | 109.4° | 109.4° |
| H12 | C | H13 | 109.5° | 109.5° |
| H14 | C1 | H15 | 109.5° | 109.5° |
| H16 | C3 | H17 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C2 | N | C1 | 34.6° | 5.0° |
| O | C2 | N1 | C3 | 21.8° | 175.1° |
| O | C2 | N | N1 | 179.0° | 180.0° |
| O | C2 | N1 | C6 | 158.4° | 5.2° |
| O | C2 | N | H10 | 145.3° | 175.0° |
| N | C1 | C | H14 | 119.9° | 120.0° |
| N | C1 | C | H15 | 119.9° | 120.0° |
| C1 | N | C2 | H10 | 180.0° | 180.0° |
| C1 | N | C2 | N1 | 146.4° | 175.0° |
| N | C1 | C | H11 | 180.0° | 179.9° |
| N | C1 | C | H12 | 60.0° | 60.0° |
| N | C1 | C | H13 | 60.0° | 60.0° |
| N | C1 | H14 | H15 | 120.3° | 120.0° |
| C | C1 | N | C2 | 157.9° | 180.0° |
| C | C1 | N | H10 | 22.1° | 0.0° |
| C1 | C | H11 | H12 | 120.0° | 120.1° |
| C1 | C | H11 | H13 | 120.0° | 120.0° |
| C1 | C | H12 | H13 | 120.0° | 120.0° |
| C | C1 | H14 | H15 | 120.3° | 120.0° |
| C4 | C3 | N1 | H16 | 120.2° | 119.7° |
| C4 | C3 | N1 | H17 | 120.1° | 119.8° |
| C4 | C3 | N1 | C2 | 178.6° | 125.0° |
| C3 | C4 | N2 | H1 | 119.8° | 119.9° |
| C3 | C4 | N2 | H2 | 119.8° | 119.7° |
| C4 | C3 | N1 | C6 | 44.3° | 55.2° |
| C3 | C4 | N2 | C7 | 141.5° | 124.6° |
| C3 | C4 | N2 | C5 | 70.6° | 55.4° |
| C3 | C4 | H1 | H2 | 120.5° | 120.4° |
| C4 | C3 | H16 | H17 | 119.5° | 120.5° |
| C3 | N1 | C2 | N | 159.2° | 4.9° |
| C3 | N1 | C2 | C6 | 136.6° | 179.7° |
| N1 | C3 | C4 | N2 | 64.6° | 49.4° |
| C3 | N1 | C6 | C5 | 31.3° | 55.5° |
| N1 | C3 | C4 | H1 | 55.2° | 70.4° |
| N1 | C3 | C4 | H2 | 175.6° | 169.2° |
| C3 | N1 | C6 | H5 | 89.7° | 64.3° |
| C3 | N1 | C6 | H6 | 152.3° | 175.2° |
| N1 | C3 | H16 | H17 | 119.5° | 120.4° |
| N | C2 | N1 | C6 | 22.6° | 174.8° |
| C2 | N | C1 | H14 | 38.0° | 60.0° |
| C2 | N | C1 | H15 | 82.2° | 60.0° |
| C2 | N1 | C6 | C5 | 166.7° | 124.8° |
| C2 | N1 | C6 | H5 | 45.7° | 115.5° |
| C2 | N1 | C6 | H6 | 72.3° | 5.0° |
| N1 | C2 | N | H10 | 33.7° | 5.0° |
| C2 | N1 | C3 | H16 | 61.3° | 5.3° |
| C2 | N1 | C3 | H17 | 58.4° | 115.2° |
| C8 | C7 | N2 | C4 | 28.9° | 180.0° |
| C8 | C7 | N2 | O1 | 179.6° | 179.9° |
| C8 | C7 | N2 | C5 | 173.4° | 0.0° |
| C7 | C8 | H7 | H8 | 120.0° | 120.0° |
| C7 | C8 | H7 | H9 | 120.0° | 120.0° |
| C7 | C8 | H8 | H9 | 120.0° | 120.0° |
| C4 | N2 | C7 | C5 | 144.5° | 180.0° |
| C4 | N2 | C7 | O1 | 150.7° | 0.1° |
| C4 | N2 | C5 | C6 | 55.3° | 55.5° |
| N2 | C4 | H1 | H2 | 120.6° | 120.3° |
| C4 | N2 | C5 | H3 | 65.0° | 175.0° |
| C4 | N2 | C5 | H4 | 175.5° | 64.4° |
| N2 | C4 | C3 | H16 | 55.6° | 169.2° |
| N2 | C4 | C3 | H17 | 175.3° | 70.3° |
| N1 | C6 | C5 | N2 | 35.8° | 49.7° |
| N1 | C6 | C5 | H5 | 121.0° | 119.7° |
| N1 | C6 | C5 | H6 | 121.0° | 119.8° |
| N1 | C6 | C5 | H3 | 84.5° | 169.1° |
| N1 | C6 | C5 | H4 | 156.1° | 70.5° |
| N1 | C6 | H5 | H6 | 116.9° | 120.4° |
| C6 | N1 | C3 | H16 | 75.8° | 175.0° |
| C6 | N1 | C3 | H17 | 164.5° | 64.5° |
| C7 | N2 | C5 | C6 | 155.8° | 124.5° |
| C7 | N2 | C4 | H1 | 98.7° | 115.5° |
| C7 | N2 | C4 | H2 | 21.7° | 4.9° |
| C7 | N2 | C5 | H3 | 83.9° | 5.0° |
| C7 | N2 | C5 | H4 | 35.5° | 115.6° |
| N2 | C7 | C8 | H7 | 179.6° | 90.1° |
| N2 | C7 | C8 | H8 | 59.6° | 30.0° |
| N2 | C7 | C8 | H9 | 60.4° | 149.9° |
| C5 | N2 | C7 | O1 | 6.2° | 180.0° |
| N2 | C5 | C6 | H3 | 120.3° | 119.4° |
| N2 | C5 | C6 | H4 | 120.3° | 120.2° |
| C5 | N2 | C4 | H1 | 49.2° | 64.5° |
| C5 | N2 | C4 | H2 | 169.6° | 175.1° |
| N2 | C5 | H3 | H4 | 119.2° | 120.9° |
| N2 | C5 | C6 | H5 | 85.1° | 70.0° |
| N2 | C5 | C6 | H6 | 156.8° | 169.5° |
| O1 | C7 | C8 | H7 | 0.0° | 90.0° |
| O1 | C7 | C8 | H8 | 120.0° | 150.0° |
| O1 | C7 | C8 | H9 | 120.0° | 30.0° |
| C6 | C5 | H3 | H4 | 119.1° | 120.3° |
| C5 | C6 | H5 | H6 | 116.9° | 120.4° |
| H1 | C4 | C3 | H16 | 175.4° | 49.4° |
| H1 | C4 | C3 | H17 | 64.9° | 169.9° |
| H2 | C4 | C3 | H16 | 64.2° | 71.1° |
| H2 | C4 | C3 | H17 | 55.5° | 49.4° |
| H3 | C5 | C6 | H5 | 154.5° | 49.4° |
| H3 | C5 | C6 | H6 | 36.5° | 71.1° |
| H4 | C5 | C6 | H5 | 35.1° | 169.8° |
| H4 | C5 | C6 | H6 | 82.9° | 49.3° |
| H7 | C8 | H8 | H9 | 120.0° | 120.0° |
| H10 | N | C1 | H14 | 142.0° | 120.0° |
| H10 | N | C1 | H15 | 97.8° | 120.0° |
| H11 | C | H12 | H13 | 120.0° | 119.9° |
| H11 | C | C1 | H14 | 60.1° | 60.0° |
| H11 | C | C1 | H15 | 60.1° | 60.0° |
| H12 | C | C1 | H14 | 179.9° | 180.0° |
| H12 | C | C1 | H15 | 59.9° | 60.0° |
| H13 | C | C1 | H14 | 59.9° | 60.0° |
| H13 | C | C1 | H15 | 179.9° | 180.0° |
