9ZG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.37Å | Aromatic |
| C12 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C6 | sing | 1.51Å | 1.50Å | |
| C3 | N3 | sing | 1.46Å | 1.46Å | |
| C6 | C5 | sing | 1.53Å | 1.52Å | |
| C5 | C4 | sing | 1.51Å | 1.52Å | |
| C5 | N4 | sing | 1.47Å | 1.45Å | |
| C2 | N2 | sing | 1.47Å | 1.37Å | |
| C2 | N1 | sing | 1.47Å | 1.42Å | |
| N3 | C4 | sing | 1.35Å | 1.37Å | |
| N3 | N1 | sing | 1.37Å | 1.39Å | |
| C4 | O1 | doub | 1.21Å | 1.23Å | |
| N1 | C1 | sing | 1.47Å | 1.48Å | |
| N4 | C13 | sing | 1.35Å | 1.35Å | |
| O2 | C13 | doub | 1.21Å | 1.22Å | |
| C13 | O3 | sing | 1.35Å | 1.35Å | |
| O3 | C14 | sing | 1.45Å | 1.46Å | |
| C14 | C15 | sing | 1.51Å | 1.50Å | |
| C16 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.37Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.37Å | Aromatic |
| C14 | H1 | sing | 1.09Å | 1.10Å | |
| C14 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| N2 | H11 | sing | 1.01Å | 1.00Å | |
| N2 | H12 | sing | 1.01Å | 1.00Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C3 | H15 | sing | 1.09Å | 1.10Å | |
| C3 | H16 | sing | 1.09Å | 1.10Å | |
| C1 | H17 | sing | 1.09Å | 1.10Å | |
| C1 | H18 | sing | 1.09Å | 1.10Å | |
| C1 | H19 | sing | 1.09Å | 1.10Å | |
| C2 | H20 | sing | 1.09Å | 1.10Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| N4 | H22 | sing | 0.97Å | 1.00Å | |
| C16 | H23 | sing | 1.08Å | 1.08Å | |
| C17 | H24 | sing | 1.08Å | 1.08Å | |
| C18 | H25 | sing | 1.08Å | 1.08Å | |
| C19 | H26 | sing | 1.08Å | 1.08Å | |
| C20 | H27 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C11 | C12 | 120.3° | 120.0° |
| C11 | C10 | C9 | 119.8° | 120.0° |
| C10 | C11 | H6 | 119.8° | 120.0° |
| C11 | C10 | H9 | 120.1° | 120.0° |
| C11 | C12 | C7 | 120.8° | 120.0° |
| C12 | C11 | H6 | 119.8° | 120.0° |
| C11 | C12 | H10 | 119.6° | 120.0° |
| C10 | C9 | C8 | 119.5° | 120.0° |
| C10 | C9 | H8 | 120.2° | 119.9° |
| C9 | C10 | H9 | 120.1° | 120.0° |
| C12 | C7 | C8 | 118.4° | 120.0° |
| C12 | C7 | C6 | 120.6° | 120.0° |
| C7 | C12 | H10 | 119.6° | 120.0° |
| C9 | C8 | C7 | 121.0° | 120.0° |
| C9 | C8 | H7 | 119.5° | 120.0° |
| C8 | C9 | H8 | 120.3° | 120.0° |
| C8 | C7 | C6 | 120.9° | 120.0° |
| C7 | C8 | H7 | 119.5° | 120.0° |
| C7 | C6 | C5 | 113.5° | 109.5° |
| C7 | C6 | H4 | 108.5° | 109.5° |
| C7 | C6 | H5 | 108.5° | 109.5° |
| C3 | N3 | C4 | 120.3° | 120.0° |
| C3 | N3 | N1 | 117.6° | 120.0° |
| N3 | C3 | H14 | 109.5° | 109.5° |
| N3 | C3 | H15 | 109.4° | 109.5° |
| N3 | C3 | H16 | 109.5° | 109.5° |
| C6 | C5 | C4 | 109.9° | 109.5° |
| C6 | C5 | N4 | 110.2° | 109.4° |
| C6 | C5 | H3 | 108.0° | 109.4° |
| C5 | C6 | H4 | 108.5° | 109.5° |
| C5 | C6 | H5 | 108.5° | 109.4° |
| C4 | C5 | N4 | 111.7° | 109.5° |
| C5 | C4 | N3 | 117.5° | 120.0° |
| C5 | C4 | O1 | 120.3° | 120.0° |
| C4 | C5 | H3 | 108.0° | 109.5° |
| C5 | N4 | C13 | 120.1° | 119.9° |
| N4 | C5 | H3 | 108.9° | 109.5° |
| C5 | N4 | H22 | 120.0° | 120.0° |
| N2 | C2 | N1 | 120.3° | 109.5° |
| C2 | N2 | H11 | 109.5° | 111.0° |
| C2 | N2 | H12 | 109.5° | 111.0° |
| N2 | C2 | H20 | 106.7° | 109.4° |
| N2 | C2 | H21 | 106.7° | 109.5° |
| C2 | N1 | N3 | 101.5° | 111.0° |
| C2 | N1 | C1 | 136.4° | 111.0° |
| N1 | C2 | H20 | 106.7° | 109.5° |
| N1 | C2 | H21 | 106.7° | 109.5° |
| C4 | N3 | N1 | 121.8° | 120.0° |
| N3 | C4 | O1 | 122.2° | 120.0° |
| N3 | N1 | C1 | 122.0° | 111.1° |
| N1 | C1 | H17 | 109.5° | 109.5° |
| N1 | C1 | H18 | 109.4° | 109.5° |
| N1 | C1 | H19 | 109.4° | 109.5° |
| N4 | C13 | O2 | 125.4° | 120.0° |
| N4 | C13 | O3 | 110.7° | 120.0° |
| C13 | N4 | H22 | 120.0° | 120.0° |
| O2 | C13 | O3 | 123.8° | 120.0° |
| C13 | O3 | C14 | 114.9° | 117.0° |
| O3 | C14 | C15 | 110.3° | 109.5° |
| O3 | C14 | H1 | 109.2° | 109.5° |
| O3 | C14 | H2 | 109.3° | 109.5° |
| C14 | C15 | C16 | 121.2° | 120.0° |
| C14 | C15 | C20 | 120.5° | 120.0° |
| C15 | C14 | H1 | 109.3° | 109.5° |
| C15 | C14 | H2 | 109.3° | 109.5° |
| C15 | C16 | C17 | 121.2° | 120.0° |
| C16 | C15 | C20 | 118.4° | 120.0° |
| C15 | C16 | H23 | 119.4° | 120.0° |
| C16 | C17 | C18 | 119.9° | 120.0° |
| C17 | C16 | H23 | 119.4° | 120.0° |
| C16 | C17 | H24 | 120.1° | 120.0° |
| C15 | C20 | C19 | 120.3° | 120.0° |
| C15 | C20 | H27 | 119.8° | 120.0° |
| C17 | C18 | C19 | 119.5° | 120.0° |
| C18 | C17 | H24 | 120.1° | 120.0° |
| C17 | C18 | H25 | 120.2° | 120.0° |
| C20 | C19 | C18 | 120.7° | 120.0° |
| C20 | C19 | H26 | 119.6° | 120.0° |
| C19 | C20 | H27 | 119.9° | 120.0° |
| C19 | C18 | H25 | 120.2° | 120.0° |
| C18 | C19 | H26 | 119.7° | 120.0° |
| H1 | C14 | H2 | 109.5° | 109.5° |
| H4 | C6 | H5 | 109.4° | 109.4° |
| H11 | N2 | H12 | 109.4° | 111.0° |
| H14 | C3 | H15 | 109.4° | 109.5° |
| H14 | C3 | H16 | 109.5° | 109.5° |
| H15 | C3 | H16 | 109.5° | 109.4° |
| H17 | C1 | H18 | 109.5° | 109.4° |
| H17 | C1 | H19 | 109.5° | 109.4° |
| H18 | C1 | H19 | 109.5° | 109.5° |
| H20 | C2 | H21 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C11 | C12 | H6 | 180.0° | 179.8° |
| C11 | C10 | C9 | H9 | 180.0° | 179.9° |
| C10 | C11 | C12 | C7 | 2.1° | 0.0° |
| C11 | C10 | C9 | C8 | 0.6° | 0.0° |
| C11 | C10 | C9 | H8 | 179.4° | 180.0° |
| C10 | C11 | C12 | H10 | 177.9° | 179.9° |
| C12 | C11 | C10 | C9 | 2.3° | 0.0° |
| C11 | C12 | C7 | H10 | 180.0° | 179.9° |
| C11 | C12 | C7 | C8 | 0.2° | 0.0° |
| C11 | C12 | C7 | C6 | 178.6° | 180.0° |
| C12 | C11 | C10 | H9 | 177.8° | 179.9° |
| C10 | C9 | C8 | H8 | 180.0° | 180.0° |
| C10 | C9 | C8 | C7 | 1.3° | 0.0° |
| C9 | C10 | C11 | H6 | 177.7° | 179.8° |
| C10 | C9 | C8 | H7 | 178.7° | 179.9° |
| C12 | C7 | C8 | C9 | 1.5° | 0.0° |
| C12 | C7 | C8 | C6 | 178.8° | 180.0° |
| C12 | C7 | C6 | C5 | 56.0° | 90.0° |
| C12 | C7 | C6 | H4 | 64.6° | 150.0° |
| C12 | C7 | C6 | H5 | 176.6° | 30.0° |
| C7 | C12 | C11 | H6 | 177.9° | 179.8° |
| C12 | C7 | C8 | H7 | 178.5° | 179.9° |
| C9 | C8 | C7 | H7 | 180.0° | 179.9° |
| C9 | C8 | C7 | C6 | 179.8° | 180.0° |
| C8 | C9 | C10 | H9 | 179.4° | 179.9° |
| C8 | C7 | C6 | C5 | 122.8° | 90.0° |
| C8 | C7 | C6 | H4 | 116.6° | 30.0° |
| C8 | C7 | C6 | H5 | 2.2° | 150.0° |
| C7 | C8 | C9 | H8 | 178.7° | 180.0° |
| C8 | C7 | C12 | H10 | 179.8° | 180.0° |
| C7 | C6 | C5 | H4 | 120.6° | 120.0° |
| C7 | C6 | C5 | H5 | 120.6° | 120.0° |
| C7 | C6 | C5 | C4 | 179.3° | 175.0° |
| C7 | C6 | C5 | N4 | 57.1° | 65.0° |
| C7 | C6 | C5 | H3 | 61.7° | 55.0° |
| C7 | C6 | H4 | H5 | 118.2° | 120.0° |
| C6 | C7 | C8 | H7 | 0.3° | 0.1° |
| C6 | C7 | C12 | H10 | 1.4° | 0.0° |
| C3 | N3 | C4 | C5 | 2.9° | 179.8° |
| C3 | N3 | N1 | C2 | 79.8° | 60.0° |
| C3 | N3 | C4 | N1 | 173.7° | 179.9° |
| C3 | N3 | C4 | O1 | 179.7° | 0.0° |
| C3 | N3 | N1 | C1 | 103.3° | 63.9° |
| N3 | C3 | H14 | H15 | 120.0° | 120.0° |
| N3 | C3 | H14 | H16 | 120.0° | 120.0° |
| N3 | C3 | H15 | H16 | 120.0° | 120.0° |
| C6 | C5 | C4 | N4 | 122.6° | 119.9° |
| C6 | C5 | C4 | H3 | 117.6° | 120.0° |
| C6 | C5 | N4 | H3 | 118.3° | 120.0° |
| C6 | C5 | C4 | N3 | 90.8° | 59.7° |
| C6 | C5 | C4 | O1 | 92.3° | 120.0° |
| C6 | C5 | N4 | C13 | 163.4° | 155.0° |
| C5 | C6 | H4 | H5 | 118.2° | 119.9° |
| C6 | C5 | N4 | H22 | 16.7° | 24.9° |
| C4 | C5 | N4 | H3 | 119.3° | 120.1° |
| C5 | C4 | N3 | O1 | 176.9° | 179.7° |
| C5 | C4 | N3 | N1 | 170.8° | 0.3° |
| C4 | C5 | N4 | C13 | 74.2° | 85.1° |
| C4 | C5 | C6 | H4 | 58.7° | 65.0° |
| C4 | C5 | C6 | H5 | 60.1° | 55.0° |
| C4 | C5 | N4 | H22 | 105.8° | 95.0° |
| N4 | C5 | C4 | N3 | 146.5° | 179.7° |
| N4 | C5 | C4 | O1 | 30.4° | 0.1° |
| C5 | N4 | C13 | H22 | 180.0° | 179.9° |
| C5 | N4 | C13 | O2 | 1.6° | 0.1° |
| C5 | N4 | C13 | O3 | 175.7° | 180.0° |
| N4 | C5 | C6 | H4 | 177.7° | 55.0° |
| N4 | C5 | C6 | H5 | 63.5° | 174.9° |
| N2 | C2 | N1 | H20 | 121.5° | 120.0° |
| N2 | C2 | N1 | H21 | 121.5° | 120.0° |
| N2 | C2 | N1 | N3 | 169.0° | 155.0° |
| N2 | C2 | N1 | C1 | 7.2° | 81.0° |
| C2 | N2 | H11 | H12 | 120.0° | 124.0° |
| N2 | C2 | H20 | H21 | 115.1° | 119.9° |
| C2 | N1 | N3 | C4 | 106.4° | 120.0° |
| C2 | N1 | N3 | C1 | 177.0° | 123.9° |
| N1 | C2 | N2 | H11 | 180.0° | 56.0° |
| N1 | C2 | N2 | H12 | 60.0° | 180.0° |
| C2 | N1 | C1 | H17 | 180.0° | 176.1° |
| C2 | N1 | C1 | H18 | 60.0° | 56.1° |
| C2 | N1 | C1 | H19 | 60.0° | 64.0° |
| N1 | C2 | H20 | H21 | 115.1° | 120.1° |
| C4 | N3 | N1 | C1 | 70.6° | 116.0° |
| N3 | C4 | C5 | H3 | 26.8° | 60.2° |
| C4 | N3 | C3 | H14 | 180.0° | 90.0° |
| C4 | N3 | C3 | H15 | 60.0° | 150.0° |
| C4 | N3 | C3 | H16 | 60.0° | 30.1° |
| N1 | N3 | C4 | O1 | 6.0° | 180.0° |
| N1 | N3 | C3 | H14 | 6.0° | 90.0° |
| N1 | N3 | C3 | H15 | 113.9° | 30.1° |
| N1 | N3 | C3 | H16 | 126.0° | 150.0° |
| N3 | N1 | C1 | H17 | 4.3° | 60.0° |
| N3 | N1 | C1 | H18 | 124.3° | 180.0° |
| N3 | N1 | C1 | H19 | 115.7° | 59.9° |
| N3 | N1 | C2 | H20 | 47.5° | 35.0° |
| N3 | N1 | C2 | H21 | 69.5° | 85.0° |
| O1 | C4 | C5 | H3 | 150.2° | 120.0° |
| N1 | C1 | H17 | H18 | 120.0° | 120.0° |
| N1 | C1 | H17 | H19 | 120.0° | 120.0° |
| N1 | C1 | H18 | H19 | 120.0° | 120.0° |
| C1 | N1 | C2 | H20 | 128.7° | 159.0° |
| C1 | N1 | C2 | H21 | 114.3° | 39.0° |
| N4 | C13 | O2 | O3 | 177.0° | 179.9° |
| N4 | C13 | O3 | C14 | 170.3° | 180.0° |
| C13 | N4 | C5 | H3 | 45.1° | 35.0° |
| O2 | C13 | O3 | C14 | 7.0° | 0.0° |
| O2 | C13 | N4 | H22 | 178.4° | 180.0° |
| C13 | O3 | C14 | C15 | 157.8° | 180.0° |
| C13 | O3 | C14 | H1 | 82.1° | 60.0° |
| C13 | O3 | C14 | H2 | 37.6° | 60.0° |
| O3 | C13 | N4 | H22 | 4.3° | 0.1° |
| O3 | C14 | C15 | H1 | 120.1° | 120.0° |
| O3 | C14 | C15 | H2 | 120.1° | 120.0° |
| O3 | C14 | C15 | C16 | 31.4° | 89.7° |
| O3 | C14 | C15 | C20 | 148.8° | 90.0° |
| O3 | C14 | H1 | H2 | 119.6° | 120.0° |
| C14 | C15 | C16 | C20 | 179.8° | 179.7° |
| C14 | C15 | C16 | C17 | 179.7° | 180.0° |
| C14 | C15 | C20 | C19 | 179.5° | 179.8° |
| C15 | C14 | H1 | H2 | 119.6° | 120.0° |
| C14 | C15 | C16 | H23 | 0.3° | 0.0° |
| C14 | C15 | C20 | H27 | 0.5° | 0.0° |
| C15 | C16 | C17 | H23 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.4° | 0.0° |
| C16 | C15 | C20 | C19 | 0.3° | 0.5° |
| C16 | C15 | C14 | H1 | 88.7° | 150.3° |
| C16 | C15 | C14 | H2 | 151.6° | 30.3° |
| C15 | C16 | C17 | H24 | 179.6° | 180.0° |
| C16 | C15 | C20 | H27 | 179.7° | 179.7° |
| C17 | C16 | C15 | C20 | 0.1° | 0.3° |
| C16 | C17 | C18 | H24 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.7° | 0.0° |
| C16 | C17 | C18 | H25 | 179.3° | 180.0° |
| C15 | C20 | C19 | H27 | 180.0° | 179.8° |
| C15 | C20 | C19 | C18 | 0.0° | 0.4° |
| C20 | C15 | C14 | H1 | 91.1° | 30.0° |
| C20 | C15 | C14 | H2 | 28.6° | 150.0° |
| C20 | C15 | C16 | H23 | 179.9° | 179.7° |
| C15 | C20 | C19 | H26 | 180.0° | 179.7° |
| C17 | C18 | C19 | C20 | 0.5° | 0.2° |
| C17 | C18 | C19 | H25 | 180.0° | 180.0° |
| C18 | C17 | C16 | H23 | 179.6° | 180.0° |
| C17 | C18 | C19 | H26 | 179.5° | 180.0° |
| C20 | C19 | C18 | H26 | 180.0° | 179.9° |
| C20 | C19 | C18 | H25 | 179.5° | 179.8° |
| C19 | C18 | C17 | H24 | 179.3° | 180.0° |
| C18 | C19 | C20 | H27 | 180.0° | 179.7° |
| H3 | C5 | C6 | H4 | 58.9° | 175.0° |
| H3 | C5 | C6 | H5 | 177.7° | 65.1° |
| H3 | C5 | N4 | H22 | 134.9° | 144.9° |
| H6 | C11 | C10 | H9 | 2.3° | 0.3° |
| H6 | C11 | C12 | H10 | 2.1° | 0.2° |
| H7 | C8 | C9 | H8 | 1.3° | 0.1° |
| H8 | C9 | C10 | H9 | 0.6° | 0.1° |
| H11 | N2 | C2 | H20 | 58.5° | 64.0° |
| H11 | N2 | C2 | H21 | 58.5° | 176.1° |
| H12 | N2 | C2 | H20 | 61.5° | 60.0° |
| H12 | N2 | C2 | H21 | 178.5° | 59.9° |
| H14 | C3 | H15 | H16 | 120.0° | 120.0° |
| H17 | C1 | H18 | H19 | 120.0° | 120.0° |
| H23 | C16 | C17 | H24 | 0.4° | 0.0° |
| H24 | C17 | C18 | H25 | 0.7° | 0.0° |
| H25 | C18 | C19 | H26 | 0.5° | 0.0° |
| H26 | C19 | C20 | H27 | 0.0° | 0.1° |
