5ZW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O22 | C21 | doub | 1.22Å | 1.23Å | |
| C21 | C23 | sing | 1.47Å | 1.44Å | |
| C21 | N20 | sing | 1.35Å | 1.41Å | |
| C23 | C1 | doub | 1.36Å | 1.35Å | |
| N20 | C18 | sing | 1.34Å | 1.39Å | |
| C1 | N17 | sing | 1.38Å | 1.38Å | |
| C1 | C2 | sing | 1.48Å | 1.51Å | |
| C18 | N17 | sing | 1.34Å | 1.38Å | |
| C18 | O19 | doub | 1.22Å | 1.23Å | |
| O3 | C2 | doub | 1.21Å | 1.24Å | |
| C2 | N4 | sing | 1.35Å | 1.35Å | |
| C6 | C5 | sing | 1.53Å | 1.52Å | |
| C6 | N7 | sing | 1.47Å | 1.47Å | |
| C11 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.41Å | Aromatic |
| N4 | C5 | sing | 1.47Å | 1.47Å | |
| N4 | C9 | sing | 1.47Å | 1.47Å | |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | N7 | sing | 1.47Å | 1.46Å | |
| C8 | C9 | sing | 1.54Å | 1.52Å | |
| N7 | C10 | sing | 1.40Å | 1.41Å | |
| C10 | C15 | doub | 1.39Å | 1.41Å | Aromatic |
| C13 | CL16 | sing | 1.74Å | 1.77Å | |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C15 | H12 | sing | 1.08Å | 1.08Å | |
| C23 | H13 | sing | 1.08Å | 1.08Å | |
| N17 | H14 | sing | 0.97Å | 1.00Å | |
| N20 | H15 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O22 | C21 | C23 | 123.4° | 120.6° |
| O22 | C21 | N20 | 121.0° | 120.6° |
| C23 | C21 | N20 | 115.6° | 118.8° |
| C21 | C23 | C1 | 119.3° | 118.4° |
| C21 | C23 | H13 | 120.3° | 120.7° |
| C21 | N20 | C18 | 125.8° | 120.5° |
| C21 | N20 | H15 | 117.1° | 119.7° |
| C23 | C1 | N17 | 121.4° | 119.4° |
| C23 | C1 | C2 | 124.4° | 120.3° |
| C1 | C23 | H13 | 120.4° | 120.8° |
| N20 | C18 | N17 | 114.1° | 121.7° |
| N20 | C18 | O19 | 123.8° | 119.1° |
| C18 | N20 | H15 | 117.1° | 119.8° |
| N17 | C1 | C2 | 114.2° | 120.3° |
| C1 | N17 | C18 | 123.8° | 121.2° |
| C1 | N17 | H14 | 118.1° | 119.4° |
| C1 | C2 | O3 | 116.2° | 120.0° |
| C1 | C2 | N4 | 119.0° | 120.0° |
| N17 | C18 | O19 | 122.1° | 119.1° |
| C18 | N17 | H14 | 118.1° | 119.4° |
| O3 | C2 | N4 | 124.9° | 120.0° |
| C2 | N4 | C5 | 127.1° | 120.9° |
| C2 | N4 | C9 | 119.9° | 120.9° |
| C5 | C6 | N7 | 110.4° | 109.3° |
| C6 | C5 | N4 | 108.9° | 108.7° |
| C6 | C5 | H1 | 109.6° | 109.6° |
| C6 | C5 | H2 | 109.6° | 109.6° |
| C5 | C6 | H3 | 109.2° | 109.5° |
| C5 | C6 | H4 | 109.3° | 109.5° |
| C6 | N7 | C8 | 112.4° | 111.3° |
| C6 | N7 | C10 | 116.8° | 111.0° |
| N7 | C6 | H3 | 109.3° | 109.5° |
| N7 | C6 | H4 | 109.2° | 109.5° |
| C12 | C11 | C10 | 120.8° | 120.0° |
| C11 | C12 | C13 | 119.2° | 120.1° |
| C12 | C11 | H9 | 119.6° | 120.1° |
| C11 | C12 | H10 | 120.4° | 120.0° |
| C11 | C10 | N7 | 123.5° | 120.1° |
| C11 | C10 | C15 | 118.2° | 119.8° |
| C10 | C11 | H9 | 119.6° | 120.0° |
| C5 | N4 | C9 | 113.0° | 118.2° |
| N4 | C5 | H1 | 109.6° | 109.7° |
| N4 | C5 | H2 | 109.6° | 109.6° |
| N4 | C9 | C8 | 110.1° | 108.4° |
| N4 | C9 | H7 | 109.3° | 109.8° |
| N4 | C9 | H8 | 109.3° | 109.7° |
| C12 | C13 | CL16 | 121.0° | 120.0° |
| C12 | C13 | C14 | 121.1° | 120.1° |
| C13 | C12 | H10 | 120.4° | 119.9° |
| N7 | C8 | C9 | 110.2° | 109.4° |
| C8 | N7 | C10 | 117.8° | 111.0° |
| N7 | C8 | H5 | 109.3° | 109.5° |
| N7 | C8 | H6 | 109.3° | 109.5° |
| C9 | C8 | H5 | 109.3° | 109.6° |
| C9 | C8 | H6 | 109.3° | 109.4° |
| C8 | C9 | H7 | 109.3° | 109.7° |
| C8 | C9 | H8 | 109.4° | 109.6° |
| N7 | C10 | C15 | 118.3° | 120.1° |
| C10 | C15 | C14 | 121.4° | 119.9° |
| C10 | C15 | H12 | 119.3° | 120.0° |
| CL16 | C13 | C14 | 117.9° | 119.9° |
| C13 | C14 | C15 | 119.4° | 120.1° |
| C13 | C14 | H11 | 120.3° | 120.0° |
| C15 | C14 | H11 | 120.3° | 120.0° |
| C14 | C15 | H12 | 119.3° | 120.1° |
| H1 | C5 | H2 | 109.5° | 109.6° |
| H3 | C6 | H4 | 109.5° | 109.5° |
| H5 | C8 | H6 | 109.5° | 109.5° |
| H7 | C9 | H8 | 109.4° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O22 | C21 | C23 | N20 | 179.8° | 179.5° |
| O22 | C21 | C23 | C1 | 179.9° | 180.0° |
| O22 | C21 | N20 | C18 | 179.3° | 179.7° |
| O22 | C21 | C23 | H13 | 0.1° | 0.1° |
| O22 | C21 | N20 | H15 | 0.8° | 0.5° |
| C21 | C23 | C1 | H13 | 180.0° | 179.9° |
| C23 | C21 | N20 | C18 | 0.5° | 0.7° |
| C21 | C23 | C1 | N17 | 0.6° | 0.1° |
| C21 | C23 | C1 | C2 | 179.8° | 179.7° |
| C23 | C21 | N20 | H15 | 179.4° | 180.0° |
| N20 | C21 | C23 | C1 | 0.1° | 0.4° |
| C21 | N20 | C18 | H15 | 180.0° | 179.2° |
| C21 | N20 | C18 | N17 | 0.6° | 0.5° |
| C21 | N20 | C18 | O19 | 179.5° | 179.5° |
| N20 | C21 | C23 | H13 | 179.9° | 179.5° |
| C23 | C1 | N17 | C2 | 179.6° | 179.6° |
| C23 | C1 | N17 | C18 | 0.5° | 0.4° |
| C23 | C1 | C2 | O3 | 82.7° | 94.9° |
| C23 | C1 | C2 | N4 | 97.2° | 85.1° |
| C23 | C1 | N17 | H14 | 179.4° | 179.7° |
| N20 | C18 | N17 | C1 | 0.1° | 0.1° |
| N20 | C18 | N17 | O19 | 179.9° | 180.0° |
| N20 | C18 | N17 | H14 | 180.0° | 180.0° |
| C1 | N17 | C18 | H14 | 180.0° | 180.0° |
| C1 | N17 | C18 | O19 | 180.0° | 179.9° |
| N17 | C1 | C2 | O3 | 97.7° | 84.7° |
| N17 | C1 | C2 | N4 | 82.3° | 95.3° |
| N17 | C1 | C23 | H13 | 179.4° | 180.0° |
| C2 | C1 | N17 | C18 | 179.9° | 180.0° |
| C1 | C2 | O3 | N4 | 179.9° | 180.0° |
| C1 | C2 | N4 | C5 | 0.2° | 174.9° |
| C1 | C2 | N4 | C9 | 179.7° | 5.1° |
| C2 | C1 | C23 | H13 | 0.2° | 0.4° |
| C2 | C1 | N17 | H14 | 0.2° | 0.1° |
| N17 | C18 | N20 | H15 | 179.4° | 179.7° |
| O19 | C18 | N17 | H14 | 0.1° | 0.0° |
| O19 | C18 | N20 | H15 | 0.5° | 0.3° |
| O3 | C2 | N4 | C5 | 179.7° | 5.1° |
| O3 | C2 | N4 | C9 | 0.2° | 174.9° |
| C2 | N4 | C5 | C6 | 122.1° | 128.7° |
| C2 | N4 | C5 | C9 | 179.5° | 180.0° |
| C2 | N4 | C9 | C8 | 122.4° | 129.0° |
| C2 | N4 | C5 | H1 | 118.0° | 111.5° |
| C2 | N4 | C5 | H2 | 2.2° | 8.9° |
| C2 | N4 | C9 | H7 | 117.5° | 9.2° |
| C2 | N4 | C9 | H8 | 2.3° | 111.3° |
| C5 | C6 | N7 | H3 | 120.1° | 119.9° |
| C5 | C6 | N7 | H4 | 120.2° | 119.9° |
| C6 | C5 | N4 | H1 | 119.9° | 119.8° |
| C6 | C5 | N4 | H2 | 119.9° | 119.8° |
| C6 | C5 | N4 | C9 | 57.4° | 51.3° |
| C5 | C6 | N7 | C8 | 57.3° | 63.1° |
| C5 | C6 | N7 | C10 | 162.1° | 172.8° |
| C6 | C5 | H1 | H2 | 120.3° | 120.3° |
| C5 | C6 | H3 | H4 | 119.6° | 120.1° |
| C6 | N7 | C10 | C11 | 2.1° | 0.3° |
| N7 | C6 | C5 | N4 | 55.9° | 54.0° |
| C6 | N7 | C8 | C10 | 140.2° | 124.1° |
| C6 | N7 | C8 | C9 | 56.3° | 63.0° |
| C6 | N7 | C10 | C15 | 178.5° | 180.0° |
| N7 | C6 | C5 | H1 | 63.9° | 65.9° |
| N7 | C6 | C5 | H2 | 175.9° | 173.8° |
| N7 | C6 | H3 | H4 | 119.5° | 120.1° |
| C6 | N7 | C8 | H5 | 63.8° | 176.9° |
| C6 | N7 | C8 | H6 | 176.5° | 56.8° |
| C12 | C11 | C10 | H9 | 180.0° | 180.0° |
| C11 | C12 | C13 | H10 | 180.0° | 179.9° |
| C12 | C11 | C10 | N7 | 179.4° | 179.7° |
| C12 | C11 | C10 | C15 | 0.1° | 0.0° |
| C11 | C12 | C13 | CL16 | 179.9° | 180.0° |
| C11 | C12 | C13 | C14 | 0.2° | 0.1° |
| C10 | C11 | C12 | C13 | 0.2° | 0.0° |
| C11 | C10 | N7 | C8 | 140.5° | 124.6° |
| C11 | C10 | N7 | C15 | 179.5° | 179.7° |
| C11 | C10 | C15 | C14 | 0.0° | 0.0° |
| C10 | C11 | C12 | H10 | 179.8° | 180.0° |
| C11 | C10 | C15 | H12 | 180.0° | 180.0° |
| C5 | N4 | C9 | C8 | 57.2° | 51.0° |
| N4 | C5 | H1 | H2 | 120.3° | 120.4° |
| N4 | C5 | C6 | H3 | 64.2° | 66.0° |
| N4 | C5 | C6 | H4 | 176.1° | 173.9° |
| C5 | N4 | C9 | H7 | 62.9° | 170.8° |
| C5 | N4 | C9 | H8 | 177.3° | 68.6° |
| N4 | C9 | C8 | N7 | 54.9° | 53.6° |
| N4 | C9 | C8 | H7 | 120.1° | 119.9° |
| N4 | C9 | C8 | H8 | 120.1° | 119.7° |
| C9 | N4 | C5 | H1 | 62.5° | 68.5° |
| C9 | N4 | C5 | H2 | 177.3° | 171.1° |
| N4 | C9 | C8 | H5 | 65.2° | 173.7° |
| N4 | C9 | C8 | H6 | 175.1° | 66.2° |
| N4 | C9 | H7 | H8 | 119.7° | 120.6° |
| C12 | C13 | CL16 | C14 | 179.7° | 180.0° |
| C12 | C13 | C14 | C15 | 0.1° | 0.1° |
| C13 | C12 | C11 | H9 | 179.8° | 179.9° |
| C12 | C13 | C14 | H11 | 179.9° | 180.0° |
| N7 | C8 | C9 | H5 | 120.1° | 120.1° |
| N7 | C8 | C9 | H6 | 120.1° | 119.9° |
| C8 | N7 | C10 | C15 | 40.0° | 55.7° |
| C8 | N7 | C6 | H3 | 62.8° | 56.9° |
| C8 | N7 | C6 | H4 | 177.5° | 177.0° |
| N7 | C8 | H5 | H6 | 119.6° | 120.0° |
| N7 | C8 | C9 | H7 | 65.2° | 173.5° |
| N7 | C8 | C9 | H8 | 175.0° | 66.1° |
| C9 | C8 | N7 | C10 | 163.5° | 172.9° |
| C9 | C8 | H5 | H6 | 119.6° | 120.0° |
| C8 | C9 | H7 | H8 | 119.7° | 120.4° |
| N7 | C10 | C15 | C14 | 179.5° | 179.7° |
| C10 | N7 | C6 | H3 | 77.8° | 67.3° |
| C10 | N7 | C6 | H4 | 41.9° | 52.8° |
| C10 | N7 | C8 | H5 | 76.4° | 52.8° |
| C10 | N7 | C8 | H6 | 43.3° | 67.3° |
| N7 | C10 | C11 | H9 | 0.6° | 0.3° |
| N7 | C10 | C15 | H12 | 0.5° | 0.4° |
| C10 | C15 | C14 | C13 | 0.0° | 0.0° |
| C10 | C15 | C14 | H12 | 180.0° | 179.9° |
| C15 | C10 | C11 | H9 | 179.9° | 180.0° |
| C10 | C15 | C14 | H11 | 180.0° | 179.9° |
| CL16 | C13 | C14 | C15 | 179.9° | 180.0° |
| CL16 | C13 | C12 | H10 | 0.1° | 0.0° |
| CL16 | C13 | C14 | H11 | 0.1° | 0.1° |
| C13 | C14 | C15 | H11 | 180.0° | 179.9° |
| C14 | C13 | C12 | H10 | 179.8° | 180.0° |
| C13 | C14 | C15 | H12 | 179.9° | 179.9° |
| H1 | C5 | C6 | H3 | 175.9° | 174.2° |
| H1 | C5 | C6 | H4 | 56.2° | 54.1° |
| H2 | C5 | C6 | H3 | 55.7° | 53.8° |
| H2 | C5 | C6 | H4 | 64.0° | 66.3° |
| H5 | C8 | C9 | H7 | 174.7° | 66.4° |
| H5 | C8 | C9 | H8 | 54.9° | 54.0° |
| H6 | C8 | C9 | H7 | 55.0° | 53.7° |
| H6 | C8 | C9 | H8 | 64.8° | 174.0° |
| H9 | C11 | C12 | H10 | 0.2° | 0.0° |
| H11 | C14 | C15 | H12 | 0.0° | 0.0° |
