8AJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N02 | N03 | sing | 1.29Å | 1.35Å | Aromatic |
| N02 | C02 | doub | 1.32Å | 1.44Å | Aromatic |
| N03 | C03 | doub | 1.31Å | 1.36Å | Aromatic |
| C16 | N | sing | 1.47Å | 1.45Å | |
| C11 | N | sing | 1.47Å | 1.43Å | |
| C11 | C07 | sing | 1.53Å | 1.49Å | |
| C02 | C06 | sing | 1.41Å | 1.44Å | Aromatic |
| C02 | N01 | sing | 1.37Å | 1.37Å | Aromatic |
| C03 | C07 | sing | 1.51Å | 1.52Å | |
| C03 | N01 | sing | 1.36Å | 1.48Å | Aromatic |
| C06 | C08 | doub | 1.36Å | 1.43Å | Aromatic |
| N | C17 | sing | 1.47Å | 1.46Å | |
| N01 | C01 | sing | 1.38Å | 1.44Å | Aromatic |
| C08 | C12 | sing | 1.48Å | 1.53Å | |
| C08 | C04 | sing | 1.47Å | 1.46Å | Aromatic |
| C12 | C14 | doub | 1.40Å | 1.42Å | Aromatic |
| C12 | C15 | sing | 1.40Å | 1.38Å | Aromatic |
| C14 | C18 | sing | 1.38Å | 1.35Å | Aromatic |
| C15 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C01 | C04 | doub | 1.40Å | 1.41Å | Aromatic |
| C01 | C05 | sing | 1.39Å | 1.44Å | Aromatic |
| C18 | C | doub | 1.38Å | 1.43Å | Aromatic |
| C19 | C | sing | 1.38Å | 1.39Å | Aromatic |
| C04 | C09 | sing | 1.40Å | 1.45Å | Aromatic |
| C05 | C10 | doub | 1.38Å | 1.41Å | Aromatic |
| C09 | C13 | doub | 1.38Å | 1.37Å | Aromatic |
| C10 | C13 | sing | 1.39Å | 1.46Å | Aromatic |
| C13 | CL | sing | 1.74Å | 1.70Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C17 | H3 | sing | 1.09Å | 1.10Å | |
| C17 | H4 | sing | 1.09Å | 1.10Å | |
| C17 | H5 | sing | 1.09Å | 1.10Å | |
| C05 | H6 | sing | 1.08Å | 1.08Å | |
| C06 | H7 | sing | 1.08Å | 1.08Å | |
| C07 | H8 | sing | 1.09Å | 1.10Å | |
| C09 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.08Å | 1.08Å | |
| C19 | H16 | sing | 1.08Å | 1.08Å | |
| C | H17 | sing | 1.08Å | 1.08Å | |
| C07 | H18 | sing | 1.09Å | 1.10Å | |
| C11 | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N03 | N02 | C02 | 108.9° | 109.6° |
| N02 | N03 | C03 | 109.1° | 110.2° |
| N02 | C02 | C06 | 130.5° | 132.2° |
| N02 | C02 | N01 | 108.6° | 106.7° |
| N03 | C03 | C07 | 122.0° | 126.3° |
| N03 | C03 | N01 | 108.5° | 107.4° |
| C16 | N | C11 | 109.0° | 111.0° |
| C16 | N | C17 | 110.0° | 111.0° |
| N | C16 | H12 | 109.5° | 109.5° |
| N | C16 | H13 | 109.5° | 109.5° |
| N | C16 | H14 | 109.5° | 109.5° |
| N | C11 | C07 | 117.1° | 109.5° |
| C11 | N | C17 | 108.7° | 111.0° |
| N | C11 | H10 | 107.5° | 109.4° |
| N | C11 | H19 | 107.5° | 109.5° |
| C11 | C07 | C03 | 116.6° | 109.5° |
| C11 | C07 | H8 | 107.7° | 109.5° |
| C07 | C11 | H10 | 107.5° | 109.4° |
| C11 | C07 | H18 | 107.7° | 109.5° |
| C07 | C11 | H19 | 107.6° | 109.5° |
| C06 | C02 | N01 | 120.8° | 121.1° |
| C02 | C06 | C08 | 118.9° | 120.3° |
| C02 | C06 | H7 | 120.6° | 119.9° |
| C02 | N01 | C03 | 104.9° | 106.0° |
| C02 | N01 | C01 | 121.7° | 121.1° |
| C07 | C03 | N01 | 129.4° | 126.3° |
| C03 | C07 | H8 | 107.7° | 109.4° |
| C03 | C07 | H18 | 107.7° | 109.5° |
| C03 | N01 | C01 | 133.4° | 132.9° |
| C06 | C08 | C12 | 119.1° | 120.7° |
| C06 | C08 | C04 | 119.7° | 118.8° |
| C08 | C06 | H7 | 120.5° | 119.9° |
| N | C17 | H3 | 109.5° | 109.5° |
| N | C17 | H4 | 109.5° | 109.5° |
| N | C17 | H5 | 109.5° | 109.5° |
| N01 | C01 | C04 | 119.4° | 119.7° |
| N01 | C01 | C05 | 122.5° | 120.8° |
| C12 | C08 | C04 | 121.2° | 120.5° |
| C08 | C12 | C14 | 120.8° | 120.1° |
| C08 | C12 | C15 | 118.8° | 120.1° |
| C08 | C04 | C01 | 119.4° | 119.1° |
| C08 | C04 | C09 | 119.7° | 121.0° |
| C14 | C12 | C15 | 120.4° | 119.8° |
| C12 | C14 | C18 | 119.5° | 119.8° |
| C12 | C14 | H11 | 120.3° | 120.1° |
| C12 | C15 | C19 | 120.3° | 119.8° |
| C12 | C15 | H2 | 119.8° | 120.1° |
| C14 | C18 | C | 120.7° | 120.2° |
| C18 | C14 | H11 | 120.2° | 120.1° |
| C14 | C18 | H15 | 119.6° | 119.9° |
| C15 | C19 | C | 119.3° | 120.2° |
| C19 | C15 | H2 | 119.8° | 120.0° |
| C15 | C19 | H16 | 120.4° | 120.0° |
| C04 | C01 | C05 | 118.2° | 119.5° |
| C01 | C04 | C09 | 120.9° | 119.9° |
| C01 | C05 | C10 | 120.8° | 119.9° |
| C01 | C05 | H6 | 119.6° | 120.1° |
| C18 | C | C19 | 119.8° | 120.3° |
| C | C18 | H15 | 119.7° | 120.0° |
| C18 | C | H17 | 120.1° | 119.8° |
| C | C19 | H16 | 120.4° | 119.9° |
| C19 | C | H17 | 120.1° | 119.9° |
| C04 | C09 | C13 | 120.5° | 119.7° |
| C04 | C09 | H9 | 119.7° | 120.1° |
| C05 | C10 | C13 | 119.8° | 120.6° |
| C05 | C10 | H1 | 120.1° | 119.7° |
| C10 | C05 | H6 | 119.6° | 120.0° |
| C09 | C13 | C10 | 119.8° | 120.3° |
| C09 | C13 | CL | 119.3° | 119.8° |
| C13 | C09 | H9 | 119.8° | 120.2° |
| C10 | C13 | CL | 120.9° | 119.9° |
| C13 | C10 | H1 | 120.1° | 119.7° |
| H3 | C17 | H4 | 109.4° | 109.4° |
| H3 | C17 | H5 | 109.5° | 109.5° |
| H4 | C17 | H5 | 109.5° | 109.5° |
| H8 | C07 | H18 | 109.4° | 109.4° |
| H10 | C11 | H19 | 109.5° | 109.5° |
| H12 | C16 | H13 | 109.5° | 109.4° |
| H12 | C16 | H14 | 109.5° | 109.5° |
| H13 | C16 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N03 | N02 | C02 | C06 | 179.9° | 180.0° |
| N03 | N02 | C02 | N01 | 0.1° | 0.1° |
| N02 | N03 | C03 | C07 | 179.7° | 179.9° |
| N02 | N03 | C03 | N01 | 0.2° | 0.0° |
| C02 | N02 | N03 | C03 | 0.2° | 0.1° |
| N02 | C02 | C06 | N01 | 180.0° | 179.9° |
| N02 | C02 | N01 | C03 | 0.0° | 0.1° |
| N02 | C02 | C06 | C08 | 179.7° | 179.9° |
| N02 | C02 | N01 | C01 | 180.0° | 180.0° |
| N02 | C02 | C06 | H7 | 0.3° | 0.1° |
| N03 | C03 | C07 | C11 | 13.8° | 96.9° |
| N03 | C03 | N01 | C02 | 0.1° | 0.1° |
| N03 | C03 | C07 | N01 | 179.4° | 179.9° |
| N03 | C03 | N01 | C01 | 179.9° | 180.0° |
| N03 | C03 | C07 | H8 | 107.2° | 23.0° |
| N03 | C03 | C07 | H18 | 134.9° | 143.0° |
| C16 | N | C11 | C17 | 119.9° | 123.9° |
| C16 | N | C11 | C07 | 179.7° | 170.0° |
| C16 | N | C17 | H3 | 180.0° | 176.0° |
| C16 | N | C17 | H4 | 60.0° | 56.1° |
| C16 | N | C17 | H5 | 60.0° | 64.0° |
| C16 | N | C11 | H10 | 59.2° | 50.1° |
| N | C16 | H12 | H13 | 120.0° | 120.0° |
| N | C16 | H12 | H14 | 120.0° | 120.0° |
| N | C16 | H13 | H14 | 120.0° | 120.0° |
| C16 | N | C11 | H19 | 58.6° | 70.0° |
| N | C11 | C07 | H10 | 121.1° | 119.9° |
| N | C11 | C07 | H19 | 121.1° | 120.0° |
| N | C11 | C07 | C03 | 171.9° | 180.0° |
| C11 | N | C17 | H3 | 60.7° | 60.0° |
| C11 | N | C17 | H4 | 59.3° | 180.0° |
| C11 | N | C17 | H5 | 179.3° | 60.0° |
| N | C11 | C07 | H8 | 67.0° | 60.1° |
| N | C11 | H10 | H19 | 116.5° | 120.0° |
| C11 | N | C16 | H12 | 180.0° | 60.0° |
| C11 | N | C16 | H13 | 60.0° | 179.9° |
| C11 | N | C16 | H14 | 60.0° | 60.0° |
| N | C11 | C07 | H18 | 50.9° | 59.9° |
| C11 | C07 | C03 | H8 | 121.1° | 120.0° |
| C11 | C07 | C03 | H18 | 121.0° | 120.1° |
| C11 | C07 | C03 | N01 | 165.6° | 83.1° |
| C07 | C11 | N | C17 | 59.9° | 66.1° |
| C11 | C07 | H8 | H18 | 116.7° | 120.0° |
| C07 | C11 | H10 | H19 | 116.6° | 120.0° |
| C06 | C02 | N01 | C03 | 180.0° | 180.0° |
| C02 | C06 | C08 | H7 | 180.0° | 180.0° |
| C06 | C02 | N01 | C01 | 0.0° | 0.0° |
| C02 | C06 | C08 | C12 | 179.2° | 180.0° |
| C02 | C06 | C08 | C04 | 0.6° | 0.0° |
| C02 | N01 | C03 | C07 | 179.6° | 180.0° |
| C02 | N01 | C03 | C01 | 180.0° | 179.9° |
| N01 | C02 | C06 | C08 | 0.4° | 0.0° |
| C02 | N01 | C01 | C04 | 0.0° | 0.1° |
| C02 | N01 | C01 | C05 | 179.8° | 179.2° |
| N01 | C02 | C06 | H7 | 179.6° | 180.0° |
| C07 | C03 | N01 | C01 | 0.4° | 0.1° |
| C03 | C07 | H8 | H18 | 116.8° | 120.0° |
| C03 | C07 | C11 | H10 | 50.9° | 60.1° |
| C03 | C07 | C11 | H19 | 66.9° | 60.0° |
| C03 | N01 | C01 | C04 | 180.0° | 180.0° |
| C03 | N01 | C01 | C05 | 0.1° | 0.7° |
| N01 | C03 | C07 | H8 | 73.3° | 156.9° |
| N01 | C03 | C07 | H18 | 44.6° | 36.9° |
| C06 | C08 | C12 | C04 | 178.5° | 180.0° |
| C06 | C08 | C12 | C14 | 95.9° | 64.9° |
| C06 | C08 | C12 | C15 | 83.9° | 115.0° |
| C06 | C08 | C04 | C01 | 0.6° | 0.0° |
| C06 | C08 | C04 | C09 | 179.7° | 180.0° |
| N | C17 | H3 | H4 | 120.0° | 120.0° |
| N | C17 | H3 | H5 | 120.0° | 120.0° |
| N | C17 | H4 | H5 | 120.0° | 120.0° |
| C17 | N | C11 | H10 | 179.0° | 174.0° |
| C17 | N | C16 | H12 | 60.9° | 63.9° |
| C17 | N | C16 | H13 | 59.1° | 56.0° |
| C17 | N | C16 | H14 | 179.0° | 176.1° |
| C17 | N | C11 | H19 | 61.3° | 54.0° |
| N01 | C01 | C04 | C08 | 0.3° | 0.1° |
| N01 | C01 | C04 | C05 | 179.9° | 179.3° |
| N01 | C01 | C04 | C09 | 180.0° | 180.0° |
| N01 | C01 | C05 | C10 | 179.9° | 179.8° |
| N01 | C01 | C05 | H6 | 0.1° | 0.3° |
| C08 | C12 | C14 | C15 | 179.8° | 179.9° |
| C08 | C12 | C14 | C18 | 180.0° | 180.0° |
| C08 | C12 | C15 | C19 | 179.9° | 180.0° |
| C12 | C08 | C04 | C01 | 179.1° | 180.0° |
| C12 | C08 | C04 | C09 | 1.2° | 0.0° |
| C08 | C12 | C15 | H2 | 0.2° | 0.3° |
| C12 | C08 | C06 | H7 | 0.8° | 0.0° |
| C08 | C12 | C14 | H11 | 0.0° | 0.0° |
| C04 | C08 | C12 | C14 | 85.6° | 115.1° |
| C04 | C08 | C12 | C15 | 94.6° | 65.0° |
| C08 | C04 | C01 | C09 | 179.7° | 179.9° |
| C08 | C04 | C01 | C05 | 179.6° | 179.2° |
| C08 | C04 | C09 | C13 | 179.7° | 179.5° |
| C04 | C08 | C06 | H7 | 179.4° | 180.0° |
| C08 | C04 | C09 | H9 | 0.3° | 0.0° |
| C12 | C14 | C18 | H11 | 180.0° | 180.0° |
| C14 | C12 | C15 | C19 | 0.3° | 0.0° |
| C12 | C14 | C18 | C | 0.0° | 0.1° |
| C14 | C12 | C15 | H2 | 179.7° | 179.7° |
| C12 | C14 | C18 | H15 | 180.0° | 180.0° |
| C15 | C12 | C14 | C18 | 0.2° | 0.1° |
| C12 | C15 | C19 | H2 | 180.0° | 179.7° |
| C12 | C15 | C19 | C | 0.2° | 0.1° |
| C15 | C12 | C14 | H11 | 179.8° | 179.9° |
| C12 | C15 | C19 | H16 | 179.8° | 179.8° |
| C14 | C18 | C | H15 | 180.0° | 180.0° |
| C14 | C18 | C | C19 | 0.0° | 0.1° |
| C14 | C18 | C | H17 | 180.0° | 180.0° |
| C15 | C19 | C | C18 | 0.1° | 0.1° |
| C15 | C19 | C | H16 | 180.0° | 179.8° |
| C15 | C19 | C | H17 | 179.9° | 180.0° |
| C04 | C01 | C05 | C10 | 0.1° | 0.5° |
| C01 | C04 | C09 | C13 | 0.0° | 0.5° |
| C04 | C01 | C05 | H6 | 179.9° | 179.6° |
| C01 | C04 | C09 | H9 | 179.9° | 179.9° |
| C05 | C01 | C04 | C09 | 0.1° | 0.7° |
| C01 | C05 | C10 | H6 | 180.0° | 180.0° |
| C01 | C05 | C10 | C13 | 0.1° | 0.0° |
| C01 | C05 | C10 | H1 | 179.9° | 179.7° |
| C18 | C | C19 | H17 | 180.0° | 179.9° |
| C | C18 | C14 | H11 | 180.0° | 179.9° |
| C18 | C | C19 | H16 | 179.9° | 179.8° |
| C | C19 | C15 | H2 | 179.7° | 179.8° |
| C19 | C | C18 | H15 | 180.0° | 180.0° |
| C04 | C09 | C13 | H9 | 180.0° | 179.5° |
| C04 | C09 | C13 | C10 | 0.1° | 0.0° |
| C04 | C09 | C13 | CL | 179.8° | 180.0° |
| C05 | C10 | C13 | C09 | 0.2° | 0.2° |
| C05 | C10 | C13 | H1 | 180.0° | 179.7° |
| C05 | C10 | C13 | CL | 179.8° | 179.8° |
| C09 | C13 | C10 | CL | 179.9° | 180.0° |
| C09 | C13 | C10 | H1 | 179.8° | 180.0° |
| C13 | C10 | C05 | H6 | 179.9° | 180.0° |
| C10 | C13 | C09 | H9 | 179.9° | 179.5° |
| CL | C13 | C10 | H1 | 0.3° | 0.1° |
| CL | C13 | C09 | H9 | 0.2° | 0.5° |
| H1 | C10 | C05 | H6 | 0.1° | 0.2° |
| H2 | C15 | C19 | H16 | 0.3° | 0.1° |
| H3 | C17 | H4 | H5 | 120.0° | 120.0° |
| H8 | C07 | C11 | H10 | 171.9° | 180.0° |
| H8 | C07 | C11 | H19 | 54.1° | 60.0° |
| H10 | C11 | C07 | H18 | 70.2° | 60.0° |
| H11 | C14 | C18 | H15 | 0.0° | 0.0° |
| H12 | C16 | H13 | H14 | 120.0° | 120.0° |
| H15 | C18 | C | H17 | 0.0° | 0.0° |
| H16 | C19 | C | H17 | 0.1° | 0.2° |
| H18 | C07 | C11 | H19 | 172.0° | 180.0° |
