3ZA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C4 | sing | 1.53Å | 1.55Å | |
| C5 | C8 | sing | 1.51Å | 1.53Å | |
| C4 | C3 | sing | 1.53Å | 1.55Å | |
| C8 | O5 | doub | 1.21Å | 1.23Å | |
| C8 | N2 | sing | 1.35Å | 1.39Å | |
| N2 | O6 | sing | 1.42Å | 1.41Å | |
| N2 | C9 | sing | 1.46Å | 1.45Å | |
| C3 | C2 | sing | 1.53Å | 1.54Å | |
| C3 | C7 | sing | 1.51Å | 1.53Å | |
| C2 | C1 | sing | 1.53Å | 1.54Å | |
| C7 | O3 | doub | 1.21Å | 1.26Å | |
| C7 | O4 | sing | 1.34Å | 1.27Å | |
| O1 | C6 | doub | 1.21Å | 1.26Å | |
| C1 | C6 | sing | 1.51Å | 1.58Å | |
| C1 | N1 | sing | 1.47Å | 1.52Å | |
| C6 | O2 | sing | 1.34Å | 1.28Å | |
| O6 | H1 | sing | 0.97Å | 0.95Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| O2 | H5 | sing | 0.97Å | 0.95Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C4 | H10 | sing | 1.09Å | 1.10Å | |
| N1 | H11 | sing | 1.01Å | 1.00Å | |
| N1 | H12 | sing | 1.01Å | 1.00Å | |
| O4 | H14 | sing | 0.97Å | 0.95Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C5 | C8 | 113.7° | 109.5° |
| C5 | C4 | C3 | 116.9° | 109.4° |
| C4 | C5 | H2 | 108.4° | 109.5° |
| C4 | C5 | H3 | 108.4° | 109.5° |
| C5 | C4 | H9 | 107.6° | 109.4° |
| C5 | C4 | H10 | 107.6° | 109.4° |
| C5 | C8 | O5 | 119.3° | 120.0° |
| C5 | C8 | N2 | 119.1° | 120.0° |
| C8 | C5 | H2 | 108.4° | 109.5° |
| C8 | C5 | H3 | 108.4° | 109.5° |
| C4 | C3 | C2 | 113.1° | 109.4° |
| C4 | C3 | C7 | 107.8° | 109.5° |
| C4 | C3 | H4 | 107.6° | 109.4° |
| C3 | C4 | H9 | 107.6° | 109.5° |
| C3 | C4 | H10 | 107.6° | 109.5° |
| O5 | C8 | N2 | 121.6° | 120.0° |
| C8 | N2 | O6 | 124.0° | 120.0° |
| C8 | N2 | C9 | 126.0° | 120.0° |
| O6 | N2 | C9 | 110.0° | 120.0° |
| N2 | O6 | H1 | 109.5° | 114.0° |
| N2 | C9 | H15 | 109.5° | 109.5° |
| N2 | C9 | H16 | 109.5° | 109.5° |
| N2 | C9 | H17 | 109.4° | 109.5° |
| C2 | C3 | C7 | 112.4° | 109.5° |
| C3 | C2 | C1 | 115.8° | 109.5° |
| C2 | C3 | H4 | 107.8° | 109.5° |
| C3 | C2 | H7 | 107.9° | 109.5° |
| C3 | C2 | H8 | 107.8° | 109.4° |
| C3 | C7 | O3 | 117.9° | 120.0° |
| C3 | C7 | O4 | 114.7° | 119.9° |
| C7 | C3 | H4 | 107.9° | 109.5° |
| C2 | C1 | C6 | 110.4° | 109.5° |
| C2 | C1 | N1 | 109.3° | 109.5° |
| C2 | C1 | H6 | 107.4° | 109.4° |
| C1 | C2 | H7 | 107.9° | 109.5° |
| C1 | C2 | H8 | 107.9° | 109.4° |
| O3 | C7 | O4 | 127.4° | 120.1° |
| C7 | O4 | H14 | 109.5° | 116.9° |
| O1 | C6 | C1 | 117.6° | 120.0° |
| O1 | C6 | O2 | 126.3° | 119.9° |
| C6 | C1 | N1 | 114.9° | 109.5° |
| C1 | C6 | O2 | 116.0° | 120.0° |
| C6 | C1 | H6 | 106.9° | 109.5° |
| N1 | C1 | H6 | 107.6° | 109.5° |
| C1 | N1 | H11 | 109.5° | 111.0° |
| C1 | N1 | H12 | 109.5° | 111.0° |
| C6 | O2 | H5 | 109.5° | 117.1° |
| H2 | C5 | H3 | 109.5° | 109.5° |
| H7 | C2 | H8 | 109.5° | 109.5° |
| H9 | C4 | H10 | 109.4° | 109.5° |
| H11 | N1 | H12 | 109.4° | 111.1° |
| H15 | C9 | H16 | 109.5° | 109.4° |
| H15 | C9 | H17 | 109.5° | 109.5° |
| H16 | C9 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C5 | C8 | H2 | 120.6° | 120.0° |
| C4 | C5 | C8 | H3 | 120.6° | 120.0° |
| C5 | C4 | C3 | H9 | 121.1° | 119.9° |
| C5 | C4 | C3 | H10 | 121.1° | 120.0° |
| C4 | C5 | C8 | O5 | 77.5° | 0.0° |
| C4 | C5 | C8 | N2 | 102.2° | 180.0° |
| C5 | C4 | C3 | C2 | 85.0° | 175.0° |
| C5 | C4 | C3 | C7 | 150.1° | 65.0° |
| C4 | C5 | H2 | H3 | 118.0° | 120.0° |
| C5 | C4 | C3 | H4 | 34.0° | 55.1° |
| C5 | C4 | H9 | H10 | 116.6° | 120.0° |
| C8 | C5 | C4 | C3 | 35.9° | 180.0° |
| C5 | C8 | O5 | N2 | 179.7° | 180.0° |
| C5 | C8 | N2 | O6 | 17.1° | 0.0° |
| C5 | C8 | N2 | C9 | 162.3° | 180.0° |
| C8 | C5 | H2 | H3 | 118.1° | 120.0° |
| C8 | C5 | C4 | H9 | 85.2° | 60.0° |
| C8 | C5 | C4 | H10 | 157.0° | 60.0° |
| C4 | C3 | C2 | C7 | 122.4° | 120.0° |
| C4 | C3 | C2 | H4 | 118.8° | 119.9° |
| C4 | C3 | C7 | H4 | 115.9° | 120.0° |
| C4 | C3 | C2 | C1 | 178.7° | 175.0° |
| C4 | C3 | C7 | O3 | 91.7° | 120.0° |
| C4 | C3 | C7 | O4 | 88.2° | 60.0° |
| C3 | C4 | C5 | H2 | 84.8° | 60.0° |
| C3 | C4 | C5 | H3 | 156.5° | 60.0° |
| C4 | C3 | C2 | H7 | 60.4° | 65.0° |
| C4 | C3 | C2 | H8 | 57.8° | 55.0° |
| C3 | C4 | H9 | H10 | 116.6° | 120.1° |
| O5 | C8 | N2 | O6 | 162.5° | 180.0° |
| O5 | C8 | N2 | C9 | 18.0° | 0.0° |
| O5 | C8 | C5 | H2 | 161.9° | 120.0° |
| O5 | C8 | C5 | H3 | 43.1° | 120.0° |
| C8 | N2 | O6 | C9 | 179.5° | 180.0° |
| C8 | N2 | O6 | H1 | 180.0° | 180.0° |
| N2 | C8 | C5 | H2 | 18.4° | 60.0° |
| N2 | C8 | C5 | H3 | 137.2° | 60.0° |
| C8 | N2 | C9 | H15 | 180.0° | 90.0° |
| C8 | N2 | C9 | H16 | 60.0° | 150.0° |
| C8 | N2 | C9 | H17 | 60.0° | 30.0° |
| O6 | N2 | C9 | H15 | 0.5° | 90.0° |
| O6 | N2 | C9 | H16 | 119.5° | 30.0° |
| O6 | N2 | C9 | H17 | 120.5° | 150.0° |
| C9 | N2 | O6 | H1 | 0.5° | 0.0° |
| N2 | C9 | H15 | H16 | 120.0° | 120.0° |
| N2 | C9 | H15 | H17 | 120.0° | 120.0° |
| N2 | C9 | H16 | H17 | 120.0° | 120.0° |
| C2 | C3 | C7 | H4 | 118.7° | 120.0° |
| C3 | C2 | C1 | H7 | 120.9° | 120.0° |
| C3 | C2 | C1 | H8 | 120.9° | 120.0° |
| C2 | C3 | C7 | O3 | 33.7° | 0.0° |
| C2 | C3 | C7 | O4 | 146.4° | 180.0° |
| C3 | C2 | C1 | C6 | 148.3° | 175.0° |
| C3 | C2 | C1 | N1 | 84.5° | 65.0° |
| C3 | C2 | C1 | H6 | 32.0° | 55.0° |
| C3 | C2 | H7 | H8 | 117.1° | 120.0° |
| C2 | C3 | C4 | H9 | 154.0° | 65.1° |
| C2 | C3 | C4 | H10 | 36.1° | 55.0° |
| C7 | C3 | C2 | C1 | 58.8° | 65.0° |
| C3 | C7 | O3 | O4 | 179.9° | 180.0° |
| C7 | C3 | C2 | H7 | 62.1° | 55.1° |
| C7 | C3 | C2 | H8 | 179.8° | 175.0° |
| C7 | C3 | C4 | H9 | 29.0° | 54.9° |
| C7 | C3 | C4 | H10 | 88.8° | 175.0° |
| C3 | C7 | O4 | H14 | 179.9° | 180.0° |
| C2 | C1 | C6 | O1 | 53.2° | 100.0° |
| C2 | C1 | C6 | N1 | 124.2° | 120.0° |
| C2 | C1 | C6 | H6 | 116.5° | 119.9° |
| C2 | C1 | N1 | H6 | 116.4° | 120.0° |
| C2 | C1 | C6 | O2 | 126.3° | 80.0° |
| C1 | C2 | C3 | H4 | 59.9° | 55.0° |
| C1 | C2 | H7 | H8 | 117.1° | 120.0° |
| C2 | C1 | N1 | H11 | 180.0° | 60.0° |
| C2 | C1 | N1 | H12 | 60.0° | 64.0° |
| O3 | C7 | C3 | H4 | 152.4° | 120.0° |
| O3 | C7 | O4 | H14 | 0.0° | 0.0° |
| O4 | C7 | C3 | H4 | 27.8° | 60.0° |
| O1 | C6 | C1 | O2 | 179.5° | 180.0° |
| O1 | C6 | C1 | N1 | 177.3° | 20.0° |
| O1 | C6 | O2 | H5 | 0.0° | 0.0° |
| O1 | C6 | C1 | H6 | 63.3° | 140.1° |
| C6 | C1 | N1 | H6 | 118.9° | 120.0° |
| C1 | C6 | O2 | H5 | 179.4° | 180.0° |
| C6 | C1 | C2 | H7 | 27.3° | 55.0° |
| C6 | C1 | C2 | H8 | 90.9° | 65.1° |
| C6 | C1 | N1 | H11 | 55.3° | 60.0° |
| C6 | C1 | N1 | H12 | 64.7° | 176.0° |
| N1 | C1 | C6 | O2 | 2.1° | 160.0° |
| N1 | C1 | C2 | H7 | 154.6° | 175.0° |
| N1 | C1 | C2 | H8 | 36.4° | 54.9° |
| C1 | N1 | H11 | H12 | 120.0° | 124.0° |
| O2 | C6 | C1 | H6 | 117.2° | 40.0° |
| H2 | C5 | C4 | H9 | 154.1° | 180.0° |
| H2 | C5 | C4 | H10 | 36.3° | 60.0° |
| H3 | C5 | C4 | H9 | 35.4° | 60.0° |
| H3 | C5 | C4 | H10 | 82.4° | 180.0° |
| H4 | C3 | C2 | H7 | 179.2° | 175.1° |
| H4 | C3 | C2 | H8 | 61.0° | 64.9° |
| H4 | C3 | C4 | H9 | 87.1° | 175.0° |
| H4 | C3 | C4 | H10 | 155.1° | 64.9° |
| H6 | C1 | C2 | H7 | 88.9° | 65.0° |
| H6 | C1 | C2 | H8 | 152.9° | 175.0° |
| H6 | C1 | N1 | H11 | 63.7° | 180.0° |
| H6 | C1 | N1 | H12 | 176.4° | 56.0° |
| H15 | C9 | H16 | H17 | 120.0° | 120.0° |
