1G0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | sing | 1.43Å | 1.43Å | |
| C2 | C7 | sing | 1.54Å | 1.54Å | |
| C2 | C4 | sing | 1.54Å | 1.54Å | |
| C7 | C5 | sing | 1.54Å | 1.54Å | |
| C4 | C5 | sing | 1.54Å | 1.54Å | |
| C5 | C8 | sing | 1.51Å | 1.51Å | |
| C16 | C15 | doub | 1.34Å | 1.35Å | Aromatic |
| C16 | N17 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | N17 | sing | 1.34Å | 1.35Å | Aromatic |
| C8 | N9 | doub | 1.31Å | 1.31Å | Aromatic |
| C15 | N14 | sing | 1.34Å | 1.35Å | Aromatic |
| N17 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| N9 | C10 | sing | 1.34Å | 1.34Å | Aromatic |
| N14 | C12 | doub | 1.32Å | 1.33Å | Aromatic |
| C11 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.41Å | 1.42Å | Aromatic |
| C10 | C18 | sing | 1.48Å | 1.48Å | |
| C12 | N13 | sing | 1.38Å | 1.38Å | |
| C19 | C18 | doub | 1.40Å | 1.40Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C30 | sing | 1.40Å | 1.40Å | Aromatic |
| C20 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
| C30 | C29 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C29 | sing | 1.39Å | 1.40Å | Aromatic |
| C21 | O22 | sing | 1.36Å | 1.37Å | |
| O22 | C23 | sing | 1.36Å | 1.37Å | |
| C28 | C23 | doub | 1.39Å | 1.40Å | Aromatic |
| C28 | C27 | sing | 1.38Å | 1.38Å | Aromatic |
| C23 | C24 | sing | 1.39Å | 1.39Å | Aromatic |
| C27 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.38Å | Aromatic |
| C26 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| N13 | H8 | sing | 0.97Å | 1.00Å | |
| N13 | H9 | sing | 0.97Å | 1.00Å | |
| C15 | H10 | sing | 1.08Å | 1.08Å | |
| C16 | H11 | sing | 1.08Å | 1.08Å | |
| C19 | H12 | sing | 1.08Å | 1.08Å | |
| C20 | H13 | sing | 1.08Å | 1.08Å | |
| C24 | H14 | sing | 1.08Å | 1.08Å | |
| C25 | H15 | sing | 1.08Å | 1.08Å | |
| C26 | H16 | sing | 1.08Å | 1.08Å | |
| C27 | H17 | sing | 1.08Å | 1.08Å | |
| C28 | H18 | sing | 1.08Å | 1.08Å | |
| C29 | H19 | sing | 1.08Å | 1.08Å | |
| C30 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | C7 | 115.4° | 113.6° |
| O1 | C2 | C4 | 113.7° | 113.6° |
| C2 | O1 | H1 | 109.5° | 114.0° |
| O1 | C2 | H2 | 114.1° | 112.9° |
| C7 | C2 | C4 | 86.2° | 87.1° |
| C2 | C7 | C5 | 85.9° | 87.1° |
| C7 | C2 | H2 | 112.2° | 113.6° |
| C2 | C7 | H6 | 115.0° | 113.6° |
| C2 | C7 | H7 | 115.0° | 113.6° |
| C2 | C4 | C5 | 85.9° | 87.1° |
| C4 | C2 | H2 | 112.3° | 113.7° |
| C2 | C4 | H3 | 115.0° | 113.6° |
| C2 | C4 | H4 | 115.0° | 113.6° |
| C7 | C5 | C4 | 86.2° | 87.1° |
| C7 | C5 | C8 | 115.8° | 113.6° |
| C7 | C5 | H5 | 112.4° | 113.7° |
| C5 | C7 | H6 | 115.0° | 113.7° |
| C5 | C7 | H7 | 115.0° | 113.6° |
| C4 | C5 | C8 | 114.6° | 113.6° |
| C5 | C4 | H3 | 115.0° | 113.6° |
| C5 | C4 | H4 | 115.0° | 113.6° |
| C4 | C5 | H5 | 112.4° | 113.6° |
| C5 | C8 | N17 | 124.9° | 125.1° |
| C5 | C8 | N9 | 125.5° | 125.2° |
| C8 | C5 | H5 | 112.8° | 112.9° |
| C15 | C16 | N17 | 119.4° | 119.8° |
| C16 | C15 | N14 | 121.1° | 121.7° |
| C16 | C15 | H10 | 119.5° | 119.2° |
| C15 | C16 | H11 | 120.3° | 120.1° |
| C16 | N17 | C8 | 132.9° | 134.1° |
| C16 | N17 | C11 | 120.0° | 118.7° |
| N17 | C16 | H11 | 120.3° | 120.1° |
| N17 | C8 | N9 | 109.6° | 109.7° |
| C8 | N17 | C11 | 107.1° | 107.2° |
| C8 | N9 | C10 | 110.3° | 109.8° |
| C15 | N14 | C12 | 122.3° | 121.3° |
| N14 | C15 | H10 | 119.5° | 119.1° |
| N17 | C11 | C10 | 106.0° | 106.2° |
| N17 | C11 | C12 | 117.9° | 119.2° |
| N9 | C10 | C11 | 107.0° | 107.1° |
| N9 | C10 | C18 | 123.5° | 126.5° |
| N14 | C12 | C11 | 119.4° | 119.4° |
| N14 | C12 | N13 | 119.9° | 120.3° |
| C10 | C11 | C12 | 136.1° | 134.6° |
| C11 | C10 | C18 | 129.5° | 126.4° |
| C11 | C12 | N13 | 120.7° | 120.3° |
| C10 | C18 | C19 | 120.1° | 120.1° |
| C10 | C18 | C30 | 120.3° | 120.1° |
| C12 | N13 | H8 | 109.5° | 120.0° |
| C12 | N13 | H9 | 109.5° | 120.0° |
| C18 | C19 | C20 | 120.3° | 120.0° |
| C19 | C18 | C30 | 119.5° | 119.8° |
| C18 | C19 | H12 | 119.9° | 120.0° |
| C19 | C20 | C21 | 120.3° | 120.0° |
| C20 | C19 | H12 | 119.8° | 120.0° |
| C19 | C20 | H13 | 119.9° | 120.0° |
| C18 | C30 | C29 | 119.9° | 119.9° |
| C18 | C30 | H20 | 120.0° | 120.1° |
| C20 | C21 | C29 | 119.7° | 120.2° |
| C20 | C21 | O22 | 119.7° | 119.9° |
| C21 | C20 | H13 | 119.8° | 120.0° |
| C30 | C29 | C21 | 120.3° | 120.1° |
| C30 | C29 | H19 | 119.8° | 120.0° |
| C29 | C30 | H20 | 120.0° | 120.0° |
| C29 | C21 | O22 | 120.7° | 119.9° |
| C21 | C29 | H19 | 119.8° | 119.9° |
| C21 | O22 | C23 | 122.8° | 118.0° |
| O22 | C23 | C28 | 123.2° | 120.1° |
| O22 | C23 | C24 | 118.3° | 120.1° |
| C23 | C28 | C27 | 120.3° | 120.0° |
| C28 | C23 | C24 | 118.5° | 119.8° |
| C23 | C28 | H18 | 119.8° | 120.0° |
| C28 | C27 | C26 | 120.6° | 120.1° |
| C28 | C27 | H17 | 119.7° | 119.9° |
| C27 | C28 | H18 | 119.9° | 120.1° |
| C23 | C24 | C25 | 121.2° | 120.0° |
| C23 | C24 | H14 | 119.4° | 120.0° |
| C27 | C26 | C25 | 119.7° | 120.1° |
| C27 | C26 | H16 | 120.2° | 119.9° |
| C26 | C27 | H17 | 119.7° | 120.0° |
| C24 | C25 | C26 | 119.7° | 120.1° |
| C25 | C24 | H14 | 119.4° | 120.0° |
| C24 | C25 | H15 | 120.2° | 120.0° |
| C26 | C25 | H15 | 120.1° | 119.9° |
| C25 | C26 | H16 | 120.1° | 120.0° |
| H3 | C4 | H4 | 109.5° | 112.9° |
| H6 | C7 | H7 | 109.4° | 112.9° |
| H8 | N13 | H9 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | C7 | C4 | 114.5° | 114.5° |
| O1 | C2 | C7 | H2 | 133.0° | 130.9° |
| O1 | C2 | C4 | H2 | 131.4° | 130.9° |
| O1 | C2 | C7 | C5 | 143.9° | 140.0° |
| O1 | C2 | C4 | C5 | 145.4° | 140.0° |
| O1 | C2 | C4 | H3 | 98.8° | 105.5° |
| O1 | C2 | C4 | H4 | 29.7° | 25.4° |
| O1 | C2 | C7 | H6 | 28.1° | 25.3° |
| O1 | C2 | C7 | H7 | 100.4° | 105.5° |
| C7 | C2 | C4 | H2 | 112.5° | 114.5° |
| C2 | C7 | C5 | H6 | 115.7° | 114.5° |
| C2 | C7 | C5 | H7 | 115.8° | 114.5° |
| C7 | C2 | C4 | C5 | 29.4° | 25.5° |
| C2 | C7 | C5 | C8 | 145.0° | 140.0° |
| C7 | C2 | O1 | H1 | 180.0° | 180.0° |
| C7 | C2 | C4 | H3 | 145.1° | 140.0° |
| C7 | C2 | C4 | H4 | 86.3° | 89.1° |
| C2 | C7 | C5 | H5 | 83.3° | 89.1° |
| C2 | C7 | H6 | H7 | 131.3° | 131.1° |
| C2 | C4 | C5 | H3 | 115.7° | 114.5° |
| C2 | C4 | C5 | H4 | 115.7° | 114.5° |
| C2 | C4 | C5 | C8 | 146.1° | 140.0° |
| C4 | C2 | O1 | H1 | 82.7° | 82.5° |
| C2 | C4 | H3 | H4 | 131.2° | 131.2° |
| C2 | C4 | C5 | H5 | 83.3° | 89.2° |
| C4 | C2 | C7 | H6 | 86.3° | 89.2° |
| C4 | C2 | C7 | H7 | 145.1° | 140.0° |
| C7 | C5 | C4 | C8 | 116.7° | 114.5° |
| C7 | C5 | C4 | H5 | 112.7° | 114.7° |
| C7 | C5 | C8 | H5 | 131.5° | 131.3° |
| C7 | C5 | C8 | N17 | 58.2° | 142.5° |
| C7 | C5 | C8 | N9 | 123.3° | 37.2° |
| C5 | C7 | C2 | H2 | 83.2° | 89.2° |
| C7 | C5 | C4 | H3 | 145.1° | 140.0° |
| C7 | C5 | C4 | H4 | 86.3° | 89.1° |
| C5 | C7 | H6 | H7 | 131.3° | 131.3° |
| C4 | C5 | C8 | H5 | 130.4° | 131.2° |
| C4 | C5 | C8 | N17 | 156.3° | 120.0° |
| C4 | C5 | C8 | N9 | 25.2° | 60.3° |
| C5 | C4 | C2 | H2 | 83.1° | 89.1° |
| C5 | C4 | H3 | H4 | 131.2° | 131.3° |
| C4 | C5 | C7 | H6 | 86.3° | 89.1° |
| C4 | C5 | C7 | H7 | 145.1° | 140.0° |
| C5 | C8 | N17 | C16 | 0.9° | 0.8° |
| C5 | C8 | N17 | N9 | 178.7° | 179.7° |
| C5 | C8 | N17 | C11 | 179.2° | 179.9° |
| C5 | C8 | N9 | C10 | 179.4° | 180.0° |
| C8 | C5 | C4 | H3 | 98.2° | 105.5° |
| C8 | C5 | C4 | H4 | 30.4° | 25.4° |
| C8 | C5 | C7 | H6 | 29.3° | 25.4° |
| C8 | C5 | C7 | H7 | 99.3° | 105.5° |
| C15 | C16 | N17 | H11 | 180.0° | 179.7° |
| C15 | C16 | N17 | C8 | 179.9° | 179.6° |
| C16 | C15 | N14 | H10 | 180.0° | 179.9° |
| C15 | C16 | N17 | C11 | 0.2° | 0.6° |
| C16 | C15 | N14 | C12 | 0.1° | 0.0° |
| C16 | N17 | C8 | C11 | 179.9° | 179.1° |
| C16 | N17 | C8 | N9 | 179.6° | 179.5° |
| N17 | C16 | C15 | N14 | 0.1° | 0.4° |
| C16 | N17 | C11 | C10 | 180.0° | 179.6° |
| C16 | N17 | C11 | C12 | 0.0° | 0.5° |
| N17 | C16 | C15 | H10 | 179.9° | 179.7° |
| N17 | C8 | N9 | C10 | 0.7° | 0.2° |
| C8 | N17 | C11 | C10 | 0.1° | 0.4° |
| C8 | N17 | C11 | C12 | 179.9° | 179.8° |
| N17 | C8 | C5 | H5 | 73.3° | 11.2° |
| C8 | N17 | C16 | H11 | 0.1° | 0.7° |
| N9 | C8 | N17 | C11 | 0.5° | 0.4° |
| C8 | N9 | C10 | C11 | 0.6° | 0.0° |
| C8 | N9 | C10 | C18 | 179.7° | 180.0° |
| N9 | C8 | C5 | H5 | 105.2° | 168.5° |
| C15 | N14 | C12 | C11 | 0.3° | 0.0° |
| C15 | N14 | C12 | N13 | 179.8° | 180.0° |
| N14 | C15 | C16 | H11 | 179.9° | 179.9° |
| N17 | C11 | C10 | N9 | 0.3° | 0.3° |
| N17 | C11 | C12 | N14 | 0.2° | 0.2° |
| N17 | C11 | C10 | C12 | 180.0° | 179.8° |
| N17 | C11 | C10 | C18 | 179.3° | 179.8° |
| N17 | C11 | C12 | N13 | 179.7° | 179.7° |
| C11 | N17 | C16 | H11 | 179.8° | 179.7° |
| N9 | C10 | C11 | C18 | 179.0° | 180.0° |
| N9 | C10 | C11 | C12 | 179.7° | 179.9° |
| N9 | C10 | C18 | C19 | 64.9° | 44.3° |
| N9 | C10 | C18 | C30 | 112.9° | 136.0° |
| N14 | C12 | C11 | C10 | 179.8° | 180.0° |
| N14 | C12 | C11 | N13 | 179.5° | 179.9° |
| N14 | C12 | N13 | H8 | 0.0° | 160.7° |
| N14 | C12 | N13 | H9 | 120.0° | 19.2° |
| C12 | N14 | C15 | H10 | 179.8° | 180.0° |
| C10 | C11 | C12 | N13 | 0.3° | 0.1° |
| C11 | C10 | C18 | C19 | 116.2° | 135.8° |
| C11 | C10 | C18 | C30 | 66.0° | 43.9° |
| C12 | C11 | C10 | C18 | 0.7° | 0.0° |
| C11 | C12 | N13 | H8 | 179.5° | 19.2° |
| C11 | C12 | N13 | H9 | 59.5° | 160.9° |
| C10 | C18 | C19 | C30 | 177.8° | 179.7° |
| C10 | C18 | C19 | C20 | 178.7° | 180.0° |
| C10 | C18 | C30 | C29 | 178.8° | 179.7° |
| C10 | C18 | C19 | H12 | 1.3° | 0.0° |
| C10 | C18 | C30 | H20 | 1.2° | 0.0° |
| C12 | N13 | H8 | H9 | 120.0° | 179.9° |
| C18 | C19 | C20 | H12 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.3° | 0.0° |
| C19 | C18 | C30 | C29 | 1.0° | 0.6° |
| C18 | C19 | C20 | H13 | 179.7° | 180.0° |
| C19 | C18 | C30 | H20 | 179.0° | 179.7° |
| C20 | C19 | C18 | C30 | 0.9° | 0.3° |
| C19 | C20 | C21 | H13 | 180.0° | 180.0° |
| C19 | C20 | C21 | C29 | 0.2° | 0.0° |
| C19 | C20 | C21 | O22 | 179.8° | 180.0° |
| C18 | C30 | C29 | H20 | 180.0° | 179.7° |
| C18 | C30 | C29 | C21 | 0.5° | 0.6° |
| C30 | C18 | C19 | H12 | 179.1° | 179.7° |
| C18 | C30 | C29 | H19 | 179.5° | 179.7° |
| C20 | C21 | C29 | C30 | 0.1° | 0.3° |
| C20 | C21 | C29 | O22 | 180.0° | 179.9° |
| C20 | C21 | O22 | C23 | 91.0° | 101.7° |
| C21 | C20 | C19 | H12 | 179.7° | 180.0° |
| C20 | C21 | C29 | H19 | 179.9° | 180.0° |
| C30 | C29 | C21 | H19 | 180.0° | 179.7° |
| C30 | C29 | C21 | O22 | 179.9° | 179.7° |
| C29 | C21 | O22 | C23 | 89.0° | 78.2° |
| C29 | C21 | C20 | H13 | 179.8° | 180.0° |
| C21 | C29 | C30 | H20 | 179.5° | 179.7° |
| C21 | O22 | C23 | C28 | 23.6° | 178.9° |
| C21 | O22 | C23 | C24 | 157.0° | 0.8° |
| O22 | C21 | C20 | H13 | 0.2° | 0.0° |
| O22 | C21 | C29 | H19 | 0.1° | 0.0° |
| O22 | C23 | C28 | C24 | 179.3° | 179.7° |
| O22 | C23 | C28 | C27 | 179.7° | 179.8° |
| O22 | C23 | C24 | C25 | 179.8° | 180.0° |
| O22 | C23 | C24 | H14 | 0.2° | 0.1° |
| O22 | C23 | C28 | H18 | 0.3° | 0.0° |
| C23 | C28 | C27 | H18 | 180.0° | 179.7° |
| C23 | C28 | C27 | C26 | 0.0° | 0.5° |
| C28 | C23 | C24 | C25 | 0.4° | 0.3° |
| C28 | C23 | C24 | H14 | 179.6° | 179.8° |
| C23 | C28 | C27 | H17 | 180.0° | 179.7° |
| C27 | C28 | C23 | C24 | 0.3° | 0.5° |
| C28 | C27 | C26 | H17 | 180.0° | 179.8° |
| C28 | C27 | C26 | C25 | 0.3° | 0.2° |
| C28 | C27 | C26 | H16 | 179.7° | 179.8° |
| C23 | C24 | C25 | H14 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 0.2° | 0.0° |
| C23 | C24 | C25 | H15 | 179.8° | 180.0° |
| C24 | C23 | C28 | H18 | 179.7° | 179.7° |
| C27 | C26 | C25 | C24 | 0.2° | 0.1° |
| C27 | C26 | C25 | H16 | 180.0° | 180.0° |
| C27 | C26 | C25 | H15 | 179.8° | 180.0° |
| C26 | C27 | C28 | H18 | 180.0° | 179.7° |
| C24 | C25 | C26 | H15 | 180.0° | 180.0° |
| C24 | C25 | C26 | H16 | 179.8° | 179.9° |
| C26 | C25 | C24 | H14 | 179.9° | 179.9° |
| C25 | C26 | C27 | H17 | 179.7° | 180.0° |
| H1 | O1 | C2 | H2 | 47.9° | 48.8° |
| H2 | C2 | C4 | H3 | 32.6° | 25.4° |
| H2 | C2 | C4 | H4 | 161.2° | 156.3° |
| H2 | C2 | C7 | H6 | 161.1° | 156.2° |
| H2 | C2 | C7 | H7 | 32.6° | 25.4° |
| H3 | C4 | C5 | H5 | 32.4° | 25.3° |
| H4 | C4 | C5 | H5 | 161.0° | 156.2° |
| H5 | C5 | C7 | H6 | 161.0° | 156.3° |
| H5 | C5 | C7 | H7 | 32.4° | 25.4° |
| H10 | C15 | C16 | H11 | 0.1° | 0.0° |
| H12 | C19 | C20 | H13 | 0.3° | 0.0° |
| H14 | C24 | C25 | H15 | 0.2° | 0.1° |
| H15 | C25 | C26 | H16 | 0.2° | 0.1° |
| H16 | C26 | C27 | H17 | 0.3° | 0.0° |
| H17 | C27 | C28 | H18 | 0.0° | 0.0° |
| H19 | C29 | C30 | H20 | 0.5° | 0.0° |
