9ZS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C13 | doub | 1.37Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| N9 | C11 | sing | 1.38Å | 1.37Å | Aromatic |
| N9 | C8 | sing | 1.37Å | 1.37Å | Aromatic |
| C13 | N14 | sing | 1.32Å | 1.33Å | Aromatic |
| C11 | C16 | doub | 1.41Å | 1.42Å | Aromatic |
| C8 | C4 | sing | 1.48Å | 1.49Å | |
| C8 | N17 | doub | 1.31Å | 1.32Å | Aromatic |
| CL24 | C3 | sing | 1.74Å | 1.72Å | |
| C3 | C4 | doub | 1.40Å | 1.40Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.41Å | Aromatic |
| N14 | C15 | doub | 1.32Å | 1.33Å | Aromatic |
| CL7 | C5 | sing | 1.74Å | 1.73Å | |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | N17 | sing | 1.35Å | 1.36Å | Aromatic |
| C16 | C15 | sing | 1.40Å | 1.42Å | Aromatic |
| C15 | N18 | sing | 1.39Å | 1.40Å | |
| N18 | C19 | sing | 1.35Å | 1.36Å | |
| O20 | C19 | doub | 1.21Å | 1.22Å | |
| C19 | C21 | sing | 1.51Å | 1.51Å | |
| C21 | C23 | sing | 1.53Å | 1.52Å | |
| C21 | C22 | sing | 1.53Å | 1.53Å | |
| C23 | C22 | sing | 1.53Å | 1.53Å | |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| C12 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C1 | H4 | sing | 1.08Å | 1.08Å | |
| C2 | H5 | sing | 1.08Å | 1.08Å | |
| N9 | H6 | sing | 0.97Å | 1.00Å | |
| N18 | H8 | sing | 0.97Å | 1.00Å | |
| C21 | H9 | sing | 1.09Å | 1.10Å | |
| C22 | H10 | sing | 1.09Å | 1.10Å | |
| C22 | H11 | sing | 1.09Å | 1.10Å | |
| C23 | H12 | sing | 1.09Å | 1.10Å | |
| C23 | H13 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C12 | C11 | 119.3° | 119.1° |
| C12 | C13 | N14 | 121.1° | 121.5° |
| C13 | C12 | H2 | 120.4° | 120.4° |
| C12 | C13 | H3 | 119.4° | 119.3° |
| C12 | C11 | N9 | 134.1° | 135.1° |
| C12 | C11 | C16 | 119.1° | 118.6° |
| C11 | C12 | H2 | 120.4° | 120.5° |
| C11 | N9 | C8 | 107.4° | 107.2° |
| N9 | C11 | C16 | 106.9° | 106.3° |
| C11 | N9 | H6 | 126.3° | 126.3° |
| N9 | C8 | C4 | 123.4° | 125.1° |
| N9 | C8 | N17 | 109.4° | 109.7° |
| C8 | N9 | H6 | 126.3° | 126.4° |
| C13 | N14 | C15 | 122.6° | 122.3° |
| N14 | C13 | H3 | 119.4° | 119.2° |
| C11 | C16 | N17 | 106.1° | 107.2° |
| C11 | C16 | C15 | 117.9° | 118.5° |
| C4 | C8 | N17 | 127.2° | 125.2° |
| C8 | C4 | C3 | 121.9° | 120.2° |
| C8 | C4 | C5 | 119.7° | 120.2° |
| C8 | N17 | C16 | 110.3° | 109.6° |
| CL24 | C3 | C4 | 119.2° | 120.1° |
| CL24 | C3 | C2 | 120.2° | 120.1° |
| C4 | C3 | C2 | 120.6° | 119.9° |
| C3 | C4 | C5 | 118.3° | 119.7° |
| C3 | C2 | C1 | 120.6° | 120.2° |
| C3 | C2 | H5 | 119.7° | 119.9° |
| C4 | C5 | CL7 | 119.4° | 120.1° |
| C4 | C5 | C6 | 121.0° | 119.8° |
| N14 | C15 | C16 | 119.9° | 120.0° |
| N14 | C15 | N18 | 114.9° | 120.0° |
| CL7 | C5 | C6 | 119.7° | 120.1° |
| C5 | C6 | C1 | 119.9° | 120.2° |
| C5 | C6 | H1 | 120.0° | 119.9° |
| C2 | C1 | C6 | 119.6° | 120.3° |
| C2 | C1 | H4 | 120.2° | 119.9° |
| C1 | C2 | H5 | 119.7° | 119.9° |
| C1 | C6 | H1 | 120.0° | 119.9° |
| C6 | C1 | H4 | 120.2° | 119.8° |
| N17 | C16 | C15 | 136.0° | 134.4° |
| C16 | C15 | N18 | 125.2° | 120.0° |
| C15 | N18 | C19 | 129.0° | 120.0° |
| C15 | N18 | H8 | 115.5° | 120.0° |
| N18 | C19 | O20 | 123.2° | 120.0° |
| N18 | C19 | C21 | 115.2° | 120.0° |
| C19 | N18 | H8 | 115.5° | 120.0° |
| O20 | C19 | C21 | 121.6° | 120.0° |
| C19 | C21 | C23 | 118.7° | 117.5° |
| C19 | C21 | C22 | 120.5° | 117.5° |
| C19 | C21 | H9 | 115.6° | 115.5° |
| C23 | C21 | C22 | 60.1° | 60.0° |
| C21 | C23 | C22 | 60.2° | 60.0° |
| C23 | C21 | H9 | 115.4° | 117.5° |
| C21 | C23 | H12 | 120.0° | 117.5° |
| C21 | C23 | H13 | 120.0° | 117.5° |
| C21 | C22 | C23 | 59.8° | 60.0° |
| C22 | C21 | H9 | 115.3° | 117.5° |
| C21 | C22 | H10 | 120.1° | 117.5° |
| C21 | C22 | H11 | 120.0° | 117.5° |
| C23 | C22 | H10 | 120.1° | 117.5° |
| C23 | C22 | H11 | 120.0° | 117.5° |
| C22 | C23 | H12 | 120.0° | 117.5° |
| C22 | C23 | H13 | 120.0° | 117.5° |
| H10 | C22 | H11 | 109.5° | 115.5° |
| H12 | C23 | H13 | 109.5° | 115.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C12 | C11 | H2 | 180.0° | 180.0° |
| C13 | C12 | C11 | N9 | 177.1° | 179.6° |
| C12 | C13 | N14 | H3 | 180.0° | 180.0° |
| C13 | C12 | C11 | C16 | 2.2° | 0.0° |
| C12 | C13 | N14 | C15 | 0.6° | 0.0° |
| C12 | C11 | N9 | C16 | 179.4° | 179.7° |
| C12 | C11 | N9 | C8 | 178.5° | 179.7° |
| C11 | C12 | C13 | N14 | 3.0° | 0.0° |
| C12 | C11 | C16 | N17 | 179.7° | 180.0° |
| C12 | C11 | C16 | C15 | 0.7° | 0.0° |
| C11 | C12 | C13 | H3 | 177.0° | 180.0° |
| C12 | C11 | N9 | H6 | 1.5° | 0.3° |
| C11 | N9 | C8 | H6 | 180.0° | 180.0° |
| C11 | N9 | C8 | C4 | 178.0° | 179.8° |
| C11 | N9 | C8 | N17 | 1.7° | 0.3° |
| N9 | C11 | C16 | N17 | 0.2° | 0.2° |
| N9 | C11 | C16 | C15 | 179.8° | 179.7° |
| N9 | C11 | C12 | H2 | 2.9° | 0.3° |
| C8 | N9 | C11 | C16 | 0.9° | 0.0° |
| N9 | C8 | C4 | N17 | 179.6° | 179.5° |
| N9 | C8 | C4 | C3 | 104.2° | 9.2° |
| N9 | C8 | C4 | C5 | 72.3° | 171.1° |
| N9 | C8 | N17 | C16 | 1.8° | 0.4° |
| C13 | N14 | C15 | C16 | 2.5° | 0.0° |
| C13 | N14 | C15 | N18 | 179.4° | 180.0° |
| N14 | C13 | C12 | H2 | 177.0° | 180.0° |
| C11 | C16 | N17 | C8 | 1.2° | 0.4° |
| C11 | C16 | C15 | N14 | 3.1° | 0.0° |
| C11 | C16 | N17 | C15 | 179.4° | 180.0° |
| C11 | C16 | C15 | N18 | 179.0° | 180.0° |
| C16 | C11 | C12 | H2 | 177.7° | 180.0° |
| C16 | C11 | N9 | H6 | 179.1° | 180.0° |
| C8 | C4 | C3 | CL24 | 2.6° | 0.3° |
| C8 | C4 | C3 | C5 | 176.5° | 179.7° |
| C8 | C4 | C3 | C2 | 177.9° | 179.7° |
| C8 | C4 | C5 | CL7 | 2.6° | 0.0° |
| C8 | C4 | C5 | C6 | 177.9° | 180.0° |
| C4 | C8 | N17 | C16 | 177.8° | 180.0° |
| C4 | C8 | N9 | H6 | 2.0° | 0.2° |
| N17 | C8 | C4 | C3 | 76.3° | 171.3° |
| N17 | C8 | C4 | C5 | 107.2° | 8.4° |
| C8 | N17 | C16 | C15 | 179.3° | 179.6° |
| N17 | C8 | N9 | H6 | 178.3° | 179.7° |
| CL24 | C3 | C4 | C2 | 179.5° | 180.0° |
| CL24 | C3 | C4 | C5 | 179.1° | 180.0° |
| CL24 | C3 | C2 | C1 | 179.0° | 179.4° |
| CL24 | C3 | C2 | H5 | 1.0° | 0.0° |
| C3 | C4 | C5 | CL7 | 179.2° | 179.7° |
| C3 | C4 | C5 | C6 | 1.3° | 0.3° |
| C4 | C3 | C2 | C1 | 1.4° | 0.5° |
| C4 | C3 | C2 | H5 | 178.6° | 180.0° |
| C2 | C3 | C4 | C5 | 1.3° | 0.0° |
| C3 | C2 | C1 | H5 | 180.0° | 179.5° |
| C3 | C2 | C1 | C6 | 1.4° | 0.8° |
| C3 | C2 | C1 | H4 | 178.6° | 179.7° |
| C4 | C5 | CL7 | C6 | 179.5° | 180.0° |
| C4 | C5 | C6 | C1 | 1.3° | 0.0° |
| C4 | C5 | C6 | H1 | 178.7° | 179.9° |
| N14 | C15 | C16 | N17 | 177.5° | 180.0° |
| N14 | C15 | C16 | N18 | 177.9° | 180.0° |
| N14 | C15 | N18 | C19 | 137.9° | 0.0° |
| C15 | N14 | C13 | H3 | 179.4° | 180.0° |
| N14 | C15 | N18 | H8 | 42.1° | 180.0° |
| CL7 | C5 | C6 | C1 | 179.2° | 179.9° |
| CL7 | C5 | C6 | H1 | 0.8° | 0.0° |
| C5 | C6 | C1 | C2 | 1.3° | 0.5° |
| C5 | C6 | C1 | H1 | 180.0° | 179.9° |
| C5 | C6 | C1 | H4 | 178.7° | 180.0° |
| C2 | C1 | C6 | H4 | 180.0° | 179.5° |
| C2 | C1 | C6 | H1 | 178.7° | 179.4° |
| C6 | C1 | C2 | H5 | 178.6° | 179.8° |
| N17 | C16 | C15 | N18 | 0.4° | 0.0° |
| C16 | C15 | N18 | C19 | 44.1° | 180.0° |
| C16 | C15 | N18 | H8 | 135.9° | 0.0° |
| C15 | N18 | C19 | H8 | 180.0° | 180.0° |
| C15 | N18 | C19 | O20 | 5.9° | 0.0° |
| C15 | N18 | C19 | C21 | 176.1° | 180.0° |
| N18 | C19 | O20 | C21 | 177.8° | 179.9° |
| N18 | C19 | C21 | C23 | 133.6° | 180.0° |
| N18 | C19 | C21 | C22 | 156.1° | 111.4° |
| N18 | C19 | C21 | H9 | 9.9° | 34.4° |
| O20 | C19 | C21 | C23 | 48.4° | 0.1° |
| O20 | C19 | C21 | C22 | 21.9° | 68.5° |
| O20 | C19 | N18 | H8 | 174.1° | 179.9° |
| O20 | C19 | C21 | H9 | 168.1° | 145.7° |
| C19 | C21 | C23 | C22 | 110.6° | 107.5° |
| C19 | C21 | C23 | H9 | 143.6° | 144.9° |
| C19 | C21 | C22 | H9 | 146.3° | 145.1° |
| C21 | C19 | N18 | H8 | 3.9° | 0.0° |
| C19 | C21 | C22 | H10 | 142.9° | 145.0° |
| C19 | C21 | C22 | H11 | 1.7° | 0.1° |
| C19 | C21 | C23 | H12 | 1.1° | 0.0° |
| C19 | C21 | C23 | H13 | 139.8° | 145.0° |
| C23 | C21 | C22 | H9 | 105.9° | 107.5° |
| C21 | C23 | C22 | H12 | 109.5° | 107.5° |
| C21 | C23 | C22 | H13 | 109.5° | 107.5° |
| C23 | C21 | C22 | H10 | 109.4° | 107.5° |
| C23 | C21 | C22 | H11 | 109.4° | 107.6° |
| C21 | C23 | H12 | H13 | 144.6° | 145.7° |
| C21 | C22 | H10 | H11 | 144.9° | 145.6° |
| C23 | C22 | H10 | H11 | 144.9° | 145.8° |
| C22 | C23 | H12 | H13 | 144.7° | 145.6° |
| H1 | C6 | C1 | H4 | 1.3° | 0.1° |
| H2 | C12 | C13 | H3 | 3.0° | 0.0° |
| H4 | C1 | C2 | H5 | 1.4° | 0.3° |
| H9 | C21 | C22 | H10 | 3.5° | 0.0° |
| H9 | C21 | C22 | H11 | 144.7° | 145.0° |
| H9 | C21 | C23 | H12 | 144.7° | 145.0° |
| H9 | C21 | C23 | H13 | 3.8° | 0.1° |
| H10 | C22 | C23 | H12 | 141.0° | 145.0° |
| H10 | C22 | C23 | H13 | 0.1° | 0.1° |
| H11 | C22 | C23 | H12 | 0.1° | 0.1° |
| H11 | C22 | C23 | H13 | 141.1° | 145.0° |
