ZJB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C | sing | 1.43Å | 1.42Å | |
| C | C1 | sing | 1.53Å | 1.51Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C | HA | sing | 1.09Å | 1.10Å | |
| C2 | N | sing | 1.46Å | 1.45Å | |
| C5 | N | sing | 1.39Å | 1.42Å | Aromatic |
| N | C10 | sing | 1.36Å | 1.39Å | Aromatic |
| C1 | O | sing | 1.44Å | 1.44Å | |
| O | C2 | sing | 1.44Å | 1.41Å | |
| C4 | C1 | sing | 1.54Å | 1.53Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| N1 | C7 | sing | 1.39Å | 1.36Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| N1 | HN1A | sing | 0.97Å | 1.00Å | |
| C3 | O1 | sing | 1.43Å | 1.43Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C3 | C2 | sing | 1.55Å | 1.52Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | N2 | doub | 1.31Å | 1.40Å | |
| N2 | N3 | sing | 1.40Å | 1.44Å | |
| C4 | O2 | sing | 1.43Å | 1.42Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C4 | C3 | sing | 1.55Å | 1.53Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | N3 | sing | 1.37Å | 1.41Å | |
| N3 | C12 | sing | 1.47Å | 1.48Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | N4 | doub | 1.34Å | 1.37Å | Aromatic |
| N4 | C11 | sing | 1.32Å | 1.33Å | Aromatic |
| C5 | C6 | doub | 1.35Å | 1.35Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | N5 | sing | 1.33Å | 1.39Å | Aromatic |
| C11 | N5 | doub | 1.33Å | 1.32Å | Aromatic |
| C6 | C7 | sing | 1.47Å | 1.43Å | |
| C6 | C9 | sing | 1.46Å | 1.42Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.41Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C12 | H12B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C | C1 | 112.5° | 109.4° |
| O3 | C | H | 108.7° | 109.5° |
| O3 | C | HA | 108.7° | 109.4° |
| C | O3 | HO3 | 109.5° | 113.9° |
| C1 | C | H | 108.7° | 109.5° |
| C1 | C | HA | 108.7° | 109.5° |
| C | C1 | O | 108.3° | 109.9° |
| C | C1 | C4 | 116.7° | 109.9° |
| C | C1 | H1 | 108.4° | 109.9° |
| H | C | HA | 109.5° | 109.5° |
| C2 | N | C5 | 125.6° | 124.6° |
| C2 | N | C10 | 124.0° | 124.6° |
| N | C2 | O | 108.6° | 110.6° |
| N | C2 | C3 | 112.7° | 110.7° |
| N | C2 | H2 | 109.8° | 110.5° |
| C5 | N | C10 | 110.3° | 110.8° |
| N | C5 | C6 | 107.9° | 109.8° |
| N | C5 | H5 | 126.0° | 125.1° |
| N | C10 | N4 | 134.2° | 140.6° |
| N | C10 | C9 | 104.4° | 105.1° |
| C1 | O | C2 | 110.2° | 107.0° |
| O | C1 | C4 | 105.9° | 107.3° |
| O | C1 | H1 | 109.3° | 109.9° |
| O | C2 | C3 | 106.3° | 103.5° |
| O | C2 | H2 | 110.4° | 110.6° |
| C4 | C1 | H1 | 108.2° | 109.9° |
| C1 | C4 | O2 | 111.5° | 110.5° |
| C1 | C4 | C3 | 102.7° | 104.2° |
| C1 | C4 | H4 | 109.8° | 110.4° |
| C7 | N1 | HN1 | 120.0° | 120.0° |
| C7 | N1 | HN1A | 120.0° | 120.0° |
| N1 | C7 | N2 | 122.2° | 120.8° |
| N1 | C7 | C6 | 114.9° | 120.8° |
| HN1 | N1 | HN1A | 120.0° | 120.0° |
| C3 | O1 | HO1 | 109.5° | 114.1° |
| O1 | C3 | C2 | 108.4° | 110.9° |
| O1 | C3 | C4 | 117.5° | 110.9° |
| O1 | C3 | H3 | 110.7° | 110.8° |
| C3 | C2 | H2 | 108.9° | 110.8° |
| C2 | C3 | C4 | 101.1° | 102.1° |
| C2 | C3 | H3 | 109.4° | 110.9° |
| C7 | N2 | N3 | 119.3° | 125.1° |
| N2 | C7 | C6 | 122.8° | 118.5° |
| N2 | N3 | C8 | 122.3° | 120.8° |
| N2 | N3 | C12 | 116.7° | 119.6° |
| C4 | O2 | HO2 | 109.5° | 114.0° |
| O2 | C4 | C3 | 111.5° | 110.5° |
| O2 | C4 | H4 | 111.3° | 110.4° |
| C4 | C3 | H3 | 109.2° | 110.9° |
| C3 | C4 | H4 | 109.7° | 110.6° |
| C8 | N3 | C12 | 121.0° | 119.6° |
| N3 | C8 | N5 | 129.4° | 127.8° |
| N3 | C8 | C9 | 113.5° | 116.8° |
| N3 | C12 | H12 | 109.5° | 109.5° |
| N3 | C12 | H12A | 109.4° | 109.4° |
| N3 | C12 | H12B | 109.5° | 109.5° |
| C10 | N4 | C11 | 114.9° | 119.8° |
| N4 | C10 | C9 | 121.4° | 114.4° |
| N4 | C11 | N5 | 128.4° | 125.7° |
| N4 | C11 | H11 | 115.8° | 117.2° |
| C6 | C5 | H5 | 126.0° | 125.1° |
| C5 | C6 | C7 | 140.6° | 141.1° |
| C5 | C6 | C9 | 106.7° | 104.3° |
| C8 | N5 | C11 | 118.2° | 119.0° |
| N5 | C8 | C9 | 117.1° | 115.4° |
| N5 | C11 | H11 | 115.8° | 117.1° |
| C7 | C6 | C9 | 112.6° | 114.6° |
| C6 | C9 | C8 | 129.5° | 124.2° |
| C6 | C9 | C10 | 110.6° | 110.0° |
| C8 | C9 | C10 | 119.9° | 125.8° |
| H12 | C12 | H12A | 109.5° | 109.5° |
| H12 | C12 | H12B | 109.5° | 109.5° |
| H12A | C12 | H12B | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C | C1 | H | 120.4° | 120.0° |
| O3 | C | C1 | HA | 120.4° | 119.9° |
| O3 | C | H | HA | 118.6° | 120.0° |
| O3 | C | C1 | O | 171.7° | 66.4° |
| O3 | C | C1 | C4 | 52.4° | 175.7° |
| O3 | C | C1 | H1 | 69.9° | 54.6° |
| C1 | C | H | HA | 118.6° | 120.0° |
| C | C1 | O | C4 | 125.9° | 119.5° |
| C | C1 | O | H1 | 117.8° | 121.0° |
| C | C1 | O | C2 | 123.4° | 145.9° |
| C | C1 | C4 | H1 | 122.4° | 121.1° |
| C | C1 | C4 | O2 | 144.1° | 119.8° |
| C | C1 | C4 | C3 | 96.3° | 121.5° |
| C1 | C | O3 | HO3 | 180.0° | 180.0° |
| C | C1 | C4 | H4 | 20.3° | 2.7° |
| H | C | C1 | O | 67.9° | 173.5° |
| H | C | C1 | C4 | 172.9° | 55.7° |
| H | C | C1 | H1 | 50.5° | 65.4° |
| H | C | O3 | HO3 | 59.6° | 60.0° |
| HA | C | C1 | O | 51.3° | 53.5° |
| HA | C | C1 | C4 | 68.0° | 64.4° |
| HA | C | C1 | H1 | 169.7° | 174.5° |
| HA | C | O3 | HO3 | 59.5° | 60.0° |
| C2 | N | C5 | C10 | 176.1° | 179.7° |
| N | C2 | O | C1 | 142.4° | 158.6° |
| N | C2 | O | C3 | 121.6° | 118.5° |
| N | C2 | O | H2 | 120.5° | 122.8° |
| N | C2 | C3 | O1 | 82.0° | 86.3° |
| N | C2 | C3 | H2 | 122.1° | 122.9° |
| N | C2 | C3 | C4 | 153.8° | 155.5° |
| N | C2 | C3 | H3 | 38.8° | 37.3° |
| C2 | N | C10 | N4 | 6.3° | 0.1° |
| C2 | N | C5 | C6 | 174.9° | 179.7° |
| C2 | N | C5 | H5 | 5.1° | 0.3° |
| C2 | N | C10 | C9 | 175.3° | 179.7° |
| C5 | N | C2 | O | 63.3° | 23.9° |
| C5 | N | C2 | C3 | 54.2° | 90.2° |
| C5 | N | C2 | H2 | 175.9° | 146.7° |
| C5 | N | C10 | N4 | 177.6° | 179.8° |
| N | C5 | C6 | H5 | 180.0° | 180.0° |
| N | C5 | C6 | C7 | 177.6° | 180.0° |
| N | C5 | C6 | C9 | 1.1° | 0.0° |
| C5 | N | C10 | C9 | 0.9° | 0.0° |
| C10 | N | C2 | O | 121.1° | 156.5° |
| C10 | N | C2 | C3 | 121.3° | 89.4° |
| C10 | N | C2 | H2 | 0.3° | 33.7° |
| N | C10 | N4 | C9 | 178.2° | 179.8° |
| N | C10 | N4 | C11 | 175.7° | 180.0° |
| C10 | N | C5 | C6 | 1.2° | 0.0° |
| C10 | N | C5 | H5 | 178.8° | 180.0° |
| N | C10 | C9 | C6 | 0.2° | 0.0° |
| N | C10 | C9 | C8 | 179.3° | 180.0° |
| O | C1 | C4 | H1 | 117.1° | 119.4° |
| C1 | O | C2 | C3 | 20.8° | 40.0° |
| C1 | O | C2 | H2 | 97.1° | 78.6° |
| O | C1 | C4 | O2 | 95.3° | 120.7° |
| O | C1 | C4 | C3 | 24.2° | 2.0° |
| O | C1 | C4 | H4 | 140.8° | 116.8° |
| C2 | O | C1 | C4 | 2.5° | 26.5° |
| C2 | O | C1 | H1 | 118.8° | 93.0° |
| O | C2 | C3 | O1 | 159.1° | 155.2° |
| O | C2 | C3 | H2 | 119.0° | 118.6° |
| O | C2 | C3 | C4 | 35.0° | 37.0° |
| O | C2 | C3 | H3 | 80.1° | 81.2° |
| C1 | C4 | C3 | O1 | 152.9° | 139.1° |
| C1 | C4 | C3 | C2 | 35.1° | 20.9° |
| C1 | C4 | O2 | C3 | 114.2° | 114.8° |
| C1 | C4 | O2 | H4 | 123.0° | 122.5° |
| C1 | C4 | O2 | HO2 | 180.0° | 61.4° |
| C1 | C4 | C3 | H4 | 116.7° | 118.7° |
| C1 | C4 | C3 | H3 | 80.1° | 97.3° |
| H1 | C1 | C4 | O2 | 21.7° | 1.3° |
| H1 | C1 | C4 | C3 | 141.3° | 117.4° |
| H1 | C1 | C4 | H4 | 102.1° | 123.8° |
| C7 | N1 | HN1 | HN1A | 180.0° | 180.0° |
| N1 | C7 | N2 | C6 | 178.0° | 180.0° |
| N1 | C7 | N2 | N3 | 178.0° | 180.0° |
| N1 | C7 | C6 | C5 | 1.0° | 0.0° |
| N1 | C7 | C6 | C9 | 177.7° | 180.0° |
| HN1 | N1 | C7 | N2 | 0.0° | 180.0° |
| HN1 | N1 | C7 | C6 | 178.1° | 0.0° |
| HN1A | N1 | C7 | N2 | 180.0° | 0.0° |
| HN1A | N1 | C7 | C6 | 1.9° | 180.0° |
| O1 | C3 | C2 | C4 | 124.1° | 118.2° |
| O1 | C3 | C2 | H3 | 120.8° | 123.6° |
| O1 | C3 | C2 | H2 | 40.1° | 36.7° |
| O1 | C3 | C4 | O2 | 33.3° | 20.4° |
| O1 | C3 | C4 | H3 | 127.0° | 123.5° |
| O1 | C3 | C4 | H4 | 90.5° | 102.2° |
| HO1 | O1 | C3 | C2 | 180.0° | 179.9° |
| HO1 | O1 | C3 | C4 | 66.3° | 67.3° |
| HO1 | O1 | C3 | H3 | 60.0° | 56.3° |
| C2 | C3 | C4 | O2 | 84.4° | 97.8° |
| C2 | C3 | C4 | H3 | 115.2° | 118.2° |
| C2 | C3 | C4 | H4 | 151.8° | 139.6° |
| H2 | C2 | C3 | C4 | 84.0° | 81.5° |
| H2 | C2 | C3 | H3 | 160.9° | 160.2° |
| C7 | N2 | N3 | C8 | 1.4° | 0.0° |
| C7 | N2 | N3 | C12 | 177.2° | 180.0° |
| N2 | C7 | C6 | C5 | 179.1° | 180.0° |
| N2 | C7 | C6 | C9 | 0.4° | 0.0° |
| N2 | N3 | C8 | C12 | 178.5° | 180.0° |
| N2 | N3 | C8 | N5 | 175.5° | 179.9° |
| N3 | N2 | C7 | C6 | 0.0° | 0.1° |
| N2 | N3 | C8 | C9 | 2.9° | 0.1° |
| N2 | N3 | C12 | H12 | 0.0° | 0.0° |
| N2 | N3 | C12 | H12A | 120.0° | 120.0° |
| N2 | N3 | C12 | H12B | 120.0° | 120.0° |
| O2 | C4 | C3 | H4 | 123.8° | 122.6° |
| O2 | C4 | C3 | H3 | 160.3° | 143.9° |
| HO2 | O2 | C4 | C3 | 65.8° | 176.2° |
| HO2 | O2 | C4 | H4 | 57.0° | 61.1° |
| H3 | C3 | C4 | H4 | 36.6° | 21.4° |
| N3 | C8 | N5 | C9 | 178.4° | 179.8° |
| N3 | C8 | N5 | C11 | 177.5° | 180.0° |
| N3 | C8 | C9 | C6 | 3.7° | 0.1° |
| N3 | C8 | C9 | C10 | 177.4° | 179.9° |
| C8 | N3 | C12 | H12 | 178.6° | 180.0° |
| C8 | N3 | C12 | H12A | 58.6° | 60.0° |
| C8 | N3 | C12 | H12B | 61.4° | 60.0° |
| C12 | N3 | C8 | N5 | 6.0° | 0.1° |
| C12 | N3 | C8 | C9 | 175.5° | 179.9° |
| N3 | C12 | H12 | H12A | 120.0° | 120.0° |
| N3 | C12 | H12 | H12B | 120.0° | 120.0° |
| N3 | C12 | H12A | H12B | 120.0° | 120.0° |
| C10 | N4 | C11 | N5 | 2.5° | 0.2° |
| N4 | C10 | C9 | C6 | 178.5° | 179.8° |
| N4 | C10 | C9 | C8 | 0.6° | 0.1° |
| C10 | N4 | C11 | H11 | 177.6° | 180.0° |
| N4 | C11 | N5 | C8 | 0.9° | 0.1° |
| N4 | C11 | N5 | H11 | 180.0° | 179.8° |
| C11 | N4 | C10 | C9 | 2.5° | 0.3° |
| C5 | C6 | C7 | C9 | 178.7° | 180.0° |
| C5 | C6 | C9 | C8 | 178.4° | 179.9° |
| C5 | C6 | C9 | C10 | 0.6° | 0.0° |
| H5 | C5 | C6 | C7 | 2.4° | 0.0° |
| H5 | C5 | C6 | C9 | 178.9° | 180.0° |
| N5 | C8 | C9 | C6 | 174.9° | 179.9° |
| N5 | C8 | C9 | C10 | 4.0° | 0.1° |
| C8 | N5 | C11 | H11 | 179.1° | 179.8° |
| C11 | N5 | C8 | C9 | 4.1° | 0.2° |
| C7 | C6 | C9 | C8 | 2.5° | 0.1° |
| C7 | C6 | C9 | C10 | 178.5° | 180.0° |
| C6 | C9 | C8 | C10 | 178.9° | 179.9° |
| H12 | C12 | H12A | H12B | 120.0° | 120.0° |
