4H3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O12 | C11 | sing | 1.43Å | 1.42Å | |
| C14 | C13 | sing | 1.53Å | 1.51Å | |
| C14 | O15 | sing | 1.43Å | 1.42Å | |
| C11 | C13 | sing | 1.55Å | 1.51Å | |
| C11 | C10 | sing | 1.54Å | 1.51Å | |
| C13 | C16 | sing | 1.55Å | 1.51Å | |
| C10 | C9 | sing | 1.54Å | 1.51Å | |
| C16 | C9 | sing | 1.54Å | 1.51Å | |
| C9 | N8 | sing | 1.46Å | 1.45Å | |
| N8 | C7 | sing | 1.38Å | 1.40Å | |
| C6 | C7 | doub | 1.39Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.37Å | 1.37Å | Aromatic |
| C7 | N17 | sing | 1.33Å | 1.34Å | Aromatic |
| C5 | C4 | doub | 1.40Å | 1.37Å | Aromatic |
| N17 | C18 | doub | 1.32Å | 1.33Å | Aromatic |
| C4 | C18 | sing | 1.40Å | 1.37Å | Aromatic |
| C4 | C2 | sing | 1.48Å | 1.46Å | |
| O3 | C2 | doub | 1.22Å | 1.22Å | |
| C2 | N1 | sing | 1.35Å | 1.37Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C18 | H3 | sing | 1.08Å | 1.08Å | |
| C16 | H4 | sing | 1.09Å | 1.10Å | |
| C16 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| N1 | H13 | sing | 0.97Å | 1.00Å | |
| N1 | H14 | sing | 0.97Å | 1.00Å | |
| N8 | H15 | sing | 0.97Å | 1.00Å | |
| O12 | H16 | sing | 0.97Å | 0.95Å | |
| O15 | H17 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O12 | C11 | C13 | 108.3° | 110.4° |
| O12 | C11 | C10 | 108.3° | 110.5° |
| O12 | C11 | H10 | 111.6° | 110.5° |
| C11 | O12 | H16 | 109.5° | 114.0° |
| C13 | C14 | O15 | 108.1° | 109.5° |
| C14 | C13 | C11 | 109.8° | 110.9° |
| C14 | C13 | C16 | 109.8° | 110.8° |
| C14 | C13 | H8 | 109.7° | 110.7° |
| C13 | C14 | H11 | 109.8° | 109.5° |
| C13 | C14 | H12 | 109.8° | 109.5° |
| O15 | C14 | H11 | 109.8° | 109.5° |
| O15 | C14 | H12 | 109.8° | 109.5° |
| C14 | O15 | H17 | 109.5° | 114.0° |
| C13 | C11 | C10 | 108.0° | 104.2° |
| C11 | C13 | C16 | 108.1° | 102.7° |
| C11 | C13 | H8 | 109.7° | 110.8° |
| C13 | C11 | H10 | 110.2° | 110.5° |
| C11 | C10 | C9 | 107.9° | 106.6° |
| C11 | C10 | H6 | 109.9° | 110.1° |
| C11 | C10 | H7 | 109.9° | 110.1° |
| C10 | C11 | H10 | 110.2° | 110.5° |
| C13 | C16 | C9 | 107.9° | 104.2° |
| C13 | C16 | H4 | 109.9° | 110.5° |
| C13 | C16 | H5 | 109.9° | 110.6° |
| C16 | C13 | H8 | 109.7° | 110.7° |
| C10 | C9 | C16 | 108.1° | 106.6° |
| C10 | C9 | N8 | 108.9° | 110.0° |
| C9 | C10 | H6 | 109.9° | 110.0° |
| C9 | C10 | H7 | 109.9° | 110.0° |
| C10 | C9 | H9 | 110.0° | 110.0° |
| C16 | C9 | N8 | 108.9° | 110.0° |
| C9 | C16 | H4 | 109.9° | 110.5° |
| C9 | C16 | H5 | 109.9° | 110.5° |
| C16 | C9 | H9 | 110.0° | 110.0° |
| C9 | N8 | C7 | 107.3° | 120.0° |
| N8 | C9 | H9 | 110.9° | 110.1° |
| C9 | N8 | H15 | 110.0° | 120.0° |
| N8 | C7 | C6 | 117.2° | 119.5° |
| N8 | C7 | N17 | 119.3° | 119.6° |
| C7 | N8 | H15 | 110.0° | 120.0° |
| C7 | C6 | C5 | 119.9° | 119.4° |
| C6 | C7 | N17 | 123.5° | 120.9° |
| C7 | C6 | H2 | 120.0° | 120.3° |
| C6 | C5 | C4 | 116.6° | 118.5° |
| C6 | C5 | H1 | 121.7° | 120.7° |
| C5 | C6 | H2 | 120.0° | 120.3° |
| C7 | N17 | C18 | 116.0° | 121.6° |
| C5 | C4 | C18 | 120.5° | 119.0° |
| C5 | C4 | C2 | 119.7° | 120.5° |
| C4 | C5 | H1 | 121.7° | 120.8° |
| N17 | C18 | C4 | 123.4° | 120.5° |
| N17 | C18 | H3 | 118.3° | 119.7° |
| C18 | C4 | C2 | 119.7° | 120.5° |
| C4 | C18 | H3 | 118.3° | 119.7° |
| C4 | C2 | O3 | 120.1° | 120.0° |
| C4 | C2 | N1 | 112.6° | 120.0° |
| O3 | C2 | N1 | 127.2° | 120.0° |
| C2 | N1 | H13 | 120.0° | 120.0° |
| C2 | N1 | H14 | 120.0° | 120.0° |
| H4 | C16 | H5 | 109.5° | 110.5° |
| H6 | C10 | H7 | 109.4° | 110.1° |
| H11 | C14 | H12 | 109.5° | 109.4° |
| H13 | N1 | H14 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O12 | C11 | C13 | C14 | 123.2° | 85.0° |
| O12 | C11 | C13 | C10 | 117.2° | 118.7° |
| O12 | C11 | C13 | H10 | 122.4° | 122.6° |
| O12 | C11 | C10 | H10 | 122.4° | 122.6° |
| O12 | C11 | C13 | C16 | 117.0° | 156.6° |
| O12 | C11 | C10 | C9 | 116.9° | 142.3° |
| O12 | C11 | C10 | H6 | 123.3° | 23.0° |
| O12 | C11 | C10 | H7 | 2.9° | 98.5° |
| O12 | C11 | C13 | H8 | 2.6° | 38.3° |
| C13 | C14 | O15 | H11 | 119.8° | 120.1° |
| C13 | C14 | O15 | H12 | 119.8° | 120.0° |
| C14 | C13 | C11 | C16 | 119.8° | 118.4° |
| C14 | C13 | C11 | H8 | 120.6° | 123.3° |
| C14 | C13 | C11 | C10 | 119.6° | 156.4° |
| C14 | C13 | C16 | H8 | 120.6° | 123.2° |
| C14 | C13 | C16 | C9 | 119.8° | 156.4° |
| C14 | C13 | C16 | H4 | 120.5° | 84.9° |
| C14 | C13 | C16 | H5 | 0.1° | 37.7° |
| C14 | C13 | C11 | H10 | 0.8° | 37.6° |
| C13 | C14 | H11 | H12 | 120.6° | 120.0° |
| C13 | C14 | O15 | H17 | 180.0° | 180.0° |
| O15 | C14 | C13 | C11 | 55.7° | 71.6° |
| O15 | C14 | C13 | C16 | 63.1° | 175.0° |
| O15 | C14 | C13 | H8 | 176.3° | 51.8° |
| O15 | C14 | H11 | H12 | 120.6° | 120.0° |
| C13 | C11 | C10 | H10 | 120.5° | 118.7° |
| C11 | C13 | C16 | H8 | 119.6° | 118.3° |
| C13 | C11 | C10 | C9 | 0.2° | 23.6° |
| C11 | C13 | C16 | C9 | 0.0° | 37.9° |
| C11 | C13 | C16 | H4 | 119.7° | 156.6° |
| C11 | C13 | C16 | H5 | 119.8° | 80.8° |
| C13 | C11 | C10 | H6 | 119.5° | 95.6° |
| C13 | C11 | C10 | H7 | 120.0° | 142.9° |
| C11 | C13 | C14 | H11 | 175.5° | 48.4° |
| C11 | C13 | C14 | H12 | 64.1° | 168.3° |
| C13 | C11 | O12 | H16 | 180.0° | 180.0° |
| C10 | C11 | C13 | C16 | 0.2° | 38.0° |
| C11 | C10 | C9 | H6 | 119.8° | 119.3° |
| C11 | C10 | C9 | H7 | 119.8° | 119.3° |
| C11 | C10 | C9 | C16 | 0.2° | 0.0° |
| C11 | C10 | C9 | N8 | 118.4° | 119.3° |
| C11 | C10 | H6 | H7 | 120.7° | 121.5° |
| C10 | C11 | C13 | H8 | 119.7° | 80.3° |
| C11 | C10 | C9 | H9 | 119.9° | 119.3° |
| C10 | C11 | O12 | H16 | 63.0° | 65.2° |
| C13 | C16 | C9 | C10 | 0.1° | 23.6° |
| C13 | C16 | C9 | H4 | 119.7° | 118.7° |
| C13 | C16 | C9 | H5 | 119.7° | 118.7° |
| C13 | C16 | C9 | N8 | 118.3° | 142.9° |
| C13 | C16 | H4 | H5 | 120.7° | 122.7° |
| C13 | C16 | C9 | H9 | 120.0° | 95.7° |
| C16 | C13 | C11 | H10 | 120.6° | 80.8° |
| C16 | C13 | C14 | H11 | 56.7° | 65.0° |
| C16 | C13 | C14 | H12 | 177.1° | 54.9° |
| C10 | C9 | C16 | N8 | 118.2° | 119.3° |
| C10 | C9 | C16 | H9 | 120.1° | 119.3° |
| C10 | C9 | N8 | H9 | 121.2° | 121.4° |
| C10 | C9 | N8 | C7 | 64.0° | 87.9° |
| C10 | C9 | C16 | H4 | 119.9° | 142.3° |
| C10 | C9 | C16 | H5 | 119.6° | 95.2° |
| C9 | C10 | H6 | H7 | 120.7° | 121.3° |
| C9 | C10 | C11 | H10 | 120.7° | 95.1° |
| C10 | C9 | N8 | H15 | 176.4° | 92.2° |
| C16 | C9 | N8 | H9 | 121.1° | 121.4° |
| C16 | C9 | N8 | C7 | 178.4° | 154.9° |
| C9 | C16 | H4 | H5 | 120.8° | 122.6° |
| C16 | C9 | C10 | H6 | 119.5° | 119.3° |
| C16 | C9 | C10 | H7 | 120.0° | 119.3° |
| C9 | C16 | C13 | H8 | 119.6° | 80.4° |
| C16 | C9 | N8 | H15 | 58.7° | 25.0° |
| C9 | N8 | C7 | H15 | 119.7° | 179.9° |
| C9 | N8 | C7 | C6 | 0.1° | 0.1° |
| C9 | N8 | C7 | N17 | 180.0° | 180.0° |
| N8 | C9 | C16 | H4 | 122.0° | 98.5° |
| N8 | C9 | C16 | H5 | 1.4° | 24.1° |
| N8 | C9 | C10 | H6 | 1.4° | 121.4° |
| N8 | C9 | C10 | H7 | 121.8° | 0.0° |
| N8 | C7 | C6 | N17 | 180.0° | 180.0° |
| N8 | C7 | C6 | C5 | 180.0° | 180.0° |
| N8 | C7 | N17 | C18 | 180.0° | 179.7° |
| N8 | C7 | C6 | H2 | 0.0° | 0.1° |
| C7 | N8 | C9 | H9 | 57.2° | 33.6° |
| C7 | C6 | C5 | H2 | 180.0° | 179.9° |
| C7 | C6 | C5 | C4 | 0.0° | 0.0° |
| C6 | C7 | N17 | C18 | 0.0° | 0.3° |
| C7 | C6 | C5 | H1 | 180.0° | 179.8° |
| C6 | C7 | N8 | H15 | 119.6° | 180.0° |
| C5 | C6 | C7 | N17 | 0.0° | 0.0° |
| C6 | C5 | C4 | H1 | 180.0° | 179.7° |
| C6 | C5 | C4 | C18 | 0.0° | 0.3° |
| C6 | C5 | C4 | C2 | 180.0° | 179.7° |
| C7 | N17 | C18 | C4 | 0.0° | 0.6° |
| N17 | C7 | C6 | H2 | 180.0° | 180.0° |
| C7 | N17 | C18 | H3 | 180.0° | 180.0° |
| N17 | C7 | N8 | H15 | 60.4° | 0.0° |
| C5 | C4 | C18 | N17 | 0.0° | 0.6° |
| C5 | C4 | C18 | C2 | 180.0° | 180.0° |
| C5 | C4 | C2 | O3 | 13.6° | 0.0° |
| C5 | C4 | C2 | N1 | 166.3° | 180.0° |
| C4 | C5 | C6 | H2 | 180.0° | 180.0° |
| C5 | C4 | C18 | H3 | 180.0° | 180.0° |
| N17 | C18 | C4 | H3 | 180.0° | 179.4° |
| N17 | C18 | C4 | C2 | 180.0° | 179.4° |
| C18 | C4 | C2 | O3 | 166.3° | 180.0° |
| C18 | C4 | C2 | N1 | 13.7° | 0.0° |
| C18 | C4 | C5 | H1 | 180.0° | 180.0° |
| C4 | C2 | O3 | N1 | 180.0° | 180.0° |
| C2 | C4 | C5 | H1 | 0.0° | 0.0° |
| C2 | C4 | C18 | H3 | 0.0° | 0.0° |
| C4 | C2 | N1 | H13 | 180.0° | 0.0° |
| C4 | C2 | N1 | H14 | 0.1° | 180.0° |
| O3 | C2 | N1 | H13 | 0.0° | 180.0° |
| O3 | C2 | N1 | H14 | 180.0° | 0.0° |
| C2 | N1 | H13 | H14 | 180.0° | 179.9° |
| H1 | C5 | C6 | H2 | 0.0° | 0.3° |
| H4 | C16 | C13 | H8 | 0.1° | 38.3° |
| H4 | C16 | C9 | H9 | 0.2° | 23.0° |
| H5 | C16 | C13 | H8 | 120.6° | 160.9° |
| H5 | C16 | C9 | H9 | 120.3° | 145.6° |
| H6 | C10 | C9 | H9 | 120.4° | 0.0° |
| H6 | C10 | C11 | H10 | 1.0° | 145.6° |
| H7 | C10 | C9 | H9 | 0.1° | 121.4° |
| H7 | C10 | C11 | H10 | 119.5° | 24.1° |
| H8 | C13 | C11 | H10 | 119.8° | 160.9° |
| H8 | C13 | C14 | H11 | 63.9° | 171.8° |
| H8 | C13 | C14 | H12 | 56.5° | 68.3° |
| H9 | C9 | N8 | H15 | 62.4° | 146.4° |
| H10 | C11 | O12 | H16 | 58.5° | 57.4° |
| H11 | C14 | O15 | H17 | 60.2° | 59.9° |
| H12 | C14 | O15 | H17 | 60.2° | 60.0° |
