QCZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | N05 | sing | 1.47Å | 1.45Å | |
| O08 | C07 | doub | 1.22Å | 1.23Å | |
| N05 | C07 | sing | 1.35Å | 1.33Å | |
| C07 | C09 | sing | 1.47Å | 1.49Å | |
| C09 | C10 | doub | 1.39Å | 1.36Å | |
| C09 | C30 | sing | 1.46Å | 1.49Å | |
| O31 | C30 | doub | 1.22Å | 1.22Å | |
| C10 | C12 | sing | 1.41Å | 1.43Å | |
| C30 | N15 | sing | 1.35Å | 1.40Å | |
| C12 | C32 | sing | 1.48Å | 1.48Å | |
| C12 | C13 | doub | 1.38Å | 1.35Å | |
| N15 | C13 | sing | 1.34Å | 1.37Å | |
| N15 | C16 | sing | 1.46Å | 1.47Å | |
| N34 | C32 | sing | 1.35Å | 1.34Å | |
| N34 | C36 | sing | 1.46Å | 1.46Å | |
| C38 | C36 | sing | 1.53Å | 1.47Å | |
| C38 | C41 | sing | 1.53Å | 1.48Å | |
| C32 | O33 | doub | 1.22Å | 1.23Å | |
| C36 | C41 | sing | 1.53Å | 1.47Å | |
| C16 | C19 | sing | 1.51Å | 1.51Å | |
| C28 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C28 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C26 | C24 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C20 | H3 | sing | 1.08Å | 1.08Å | |
| C22 | H4 | sing | 1.08Å | 1.08Å | |
| C24 | H5 | sing | 1.08Å | 1.08Å | |
| C26 | H6 | sing | 1.08Å | 1.08Å | |
| C28 | H7 | sing | 1.08Å | 1.08Å | |
| C01 | H8 | sing | 1.09Å | 1.10Å | |
| C01 | H9 | sing | 1.09Å | 1.10Å | |
| C01 | H10 | sing | 1.09Å | 1.10Å | |
| N05 | H11 | sing | 0.97Å | 1.00Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| N34 | H14 | sing | 0.97Å | 1.00Å | |
| C36 | H15 | sing | 1.09Å | 1.10Å | |
| C38 | H16 | sing | 1.09Å | 1.10Å | |
| C38 | H17 | sing | 1.09Å | 1.10Å | |
| C41 | H18 | sing | 1.09Å | 1.10Å | |
| C41 | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | N05 | C07 | 122.1° | 120.0° |
| N05 | C01 | H8 | 109.5° | 109.4° |
| N05 | C01 | H9 | 109.5° | 109.5° |
| N05 | C01 | H10 | 109.5° | 109.5° |
| C01 | N05 | H11 | 119.0° | 120.0° |
| O08 | C07 | N05 | 121.7° | 120.0° |
| O08 | C07 | C09 | 120.1° | 120.0° |
| N05 | C07 | C09 | 118.1° | 120.0° |
| C07 | N05 | H11 | 118.9° | 120.0° |
| C07 | C09 | C10 | 120.6° | 120.7° |
| C07 | C09 | C30 | 119.6° | 120.8° |
| C10 | C09 | C30 | 119.7° | 118.5° |
| C09 | C10 | C12 | 122.0° | 118.7° |
| C09 | C10 | H1 | 119.0° | 120.7° |
| C09 | C30 | O31 | 124.3° | 120.1° |
| C09 | C30 | N15 | 115.1° | 119.7° |
| O31 | C30 | N15 | 120.6° | 120.2° |
| C10 | C12 | C32 | 125.3° | 119.9° |
| C10 | C12 | C13 | 117.5° | 120.2° |
| C12 | C10 | H1 | 119.0° | 120.6° |
| C30 | N15 | C13 | 122.7° | 121.4° |
| C30 | N15 | C16 | 118.1° | 119.3° |
| C32 | C12 | C13 | 117.2° | 119.9° |
| C12 | C32 | N34 | 116.9° | 120.0° |
| C12 | C32 | O33 | 120.8° | 120.0° |
| C12 | C13 | N15 | 122.9° | 121.5° |
| C12 | C13 | H2 | 118.6° | 119.2° |
| C13 | N15 | C16 | 119.1° | 119.3° |
| N15 | C13 | H2 | 118.5° | 119.3° |
| N15 | C16 | C19 | 111.2° | 109.5° |
| N15 | C16 | H12 | 109.0° | 109.5° |
| N15 | C16 | H13 | 109.0° | 109.5° |
| C32 | N34 | C36 | 122.3° | 120.0° |
| N34 | C32 | O33 | 122.3° | 120.0° |
| C32 | N34 | H14 | 118.9° | 120.0° |
| N34 | C36 | C38 | 118.7° | 117.5° |
| N34 | C36 | C41 | 118.2° | 117.5° |
| C36 | N34 | H14 | 118.9° | 120.0° |
| N34 | C36 | H15 | 116.2° | 115.6° |
| C36 | C38 | C41 | 59.8° | 60.0° |
| C38 | C36 | C41 | 60.4° | 60.0° |
| C38 | C36 | H15 | 115.9° | 117.5° |
| C36 | C38 | H16 | 120.0° | 117.5° |
| C36 | C38 | H17 | 120.0° | 117.5° |
| C38 | C41 | C36 | 59.8° | 60.0° |
| C41 | C38 | H16 | 120.0° | 117.4° |
| C41 | C38 | H17 | 120.0° | 117.5° |
| C38 | C41 | H18 | 120.0° | 117.5° |
| C38 | C41 | H19 | 120.0° | 117.5° |
| C41 | C36 | H15 | 115.9° | 117.5° |
| C36 | C41 | H18 | 120.0° | 117.5° |
| C36 | C41 | H19 | 120.0° | 117.5° |
| C16 | C19 | C28 | 120.5° | 120.0° |
| C16 | C19 | C20 | 121.1° | 120.0° |
| C19 | C16 | H12 | 109.0° | 109.4° |
| C19 | C16 | H13 | 109.0° | 109.5° |
| C19 | C28 | C26 | 120.8° | 120.0° |
| C28 | C19 | C20 | 118.3° | 120.0° |
| C19 | C28 | H7 | 119.6° | 120.0° |
| C28 | C26 | C24 | 120.2° | 119.9° |
| C28 | C26 | H6 | 119.9° | 120.0° |
| C26 | C28 | H7 | 119.6° | 120.0° |
| C19 | C20 | C22 | 120.8° | 120.0° |
| C19 | C20 | H3 | 119.6° | 120.0° |
| C26 | C24 | C22 | 119.5° | 120.1° |
| C26 | C24 | H5 | 120.3° | 120.0° |
| C24 | C26 | H6 | 119.9° | 120.1° |
| C20 | C22 | C24 | 120.3° | 120.0° |
| C22 | C20 | H3 | 119.6° | 120.0° |
| C20 | C22 | H4 | 119.9° | 120.0° |
| C24 | C22 | H4 | 119.8° | 120.0° |
| C22 | C24 | H5 | 120.3° | 120.0° |
| H8 | C01 | H9 | 109.5° | 109.5° |
| H8 | C01 | H10 | 109.5° | 109.4° |
| H9 | C01 | H10 | 109.5° | 109.5° |
| H12 | C16 | H13 | 109.5° | 109.5° |
| H16 | C38 | H17 | 109.5° | 115.6° |
| H18 | C41 | H19 | 109.5° | 115.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | N05 | C07 | O08 | 2.8° | 5.0° |
| C01 | N05 | C07 | H11 | 180.0° | 180.0° |
| C01 | N05 | C07 | C09 | 178.2° | 174.9° |
| N05 | C01 | H8 | H9 | 120.0° | 120.0° |
| N05 | C01 | H8 | H10 | 120.0° | 119.9° |
| N05 | C01 | H9 | H10 | 120.0° | 120.0° |
| O08 | C07 | N05 | C09 | 175.4° | 179.9° |
| O08 | C07 | C09 | C10 | 4.5° | 5.7° |
| O08 | C07 | C09 | C30 | 172.3° | 174.3° |
| O08 | C07 | N05 | H11 | 177.2° | 174.9° |
| N05 | C07 | C09 | C10 | 180.0° | 174.3° |
| N05 | C07 | C09 | C30 | 3.1° | 5.8° |
| C07 | N05 | C01 | H8 | 180.0° | 60.1° |
| C07 | N05 | C01 | H9 | 60.0° | 59.9° |
| C07 | N05 | C01 | H10 | 60.0° | 180.0° |
| C07 | C09 | C10 | C30 | 176.8° | 179.9° |
| C07 | C09 | C30 | O31 | 3.1° | 0.1° |
| C07 | C09 | C10 | C12 | 177.9° | 179.9° |
| C07 | C09 | C30 | N15 | 178.8° | 180.0° |
| C07 | C09 | C10 | H1 | 2.1° | 0.2° |
| C09 | C07 | N05 | H11 | 1.8° | 5.1° |
| C10 | C09 | C30 | O31 | 180.0° | 180.0° |
| C09 | C10 | C12 | H1 | 180.0° | 179.7° |
| C10 | C09 | C30 | N15 | 2.0° | 0.0° |
| C09 | C10 | C12 | C32 | 179.3° | 179.8° |
| C09 | C10 | C12 | C13 | 0.5° | 0.3° |
| C09 | C30 | O31 | N15 | 178.0° | 179.9° |
| C30 | C09 | C10 | C12 | 1.1° | 0.0° |
| C09 | C30 | N15 | C13 | 2.3° | 0.2° |
| C09 | C30 | N15 | C16 | 178.0° | 179.8° |
| C30 | C09 | C10 | H1 | 178.9° | 179.7° |
| O31 | C30 | N15 | C13 | 179.5° | 179.7° |
| O31 | C30 | N15 | C16 | 3.8° | 0.3° |
| C10 | C12 | C32 | C13 | 179.8° | 180.0° |
| C10 | C12 | C13 | N15 | 0.8° | 0.5° |
| C10 | C12 | C32 | N34 | 20.8° | 0.0° |
| C10 | C12 | C32 | O33 | 160.4° | 180.0° |
| C10 | C12 | C13 | H2 | 179.2° | 180.0° |
| C30 | N15 | C13 | C12 | 1.8° | 0.5° |
| C30 | N15 | C13 | C16 | 175.7° | 180.0° |
| C30 | N15 | C16 | C19 | 95.4° | 90.0° |
| C30 | N15 | C13 | H2 | 178.1° | 180.0° |
| C30 | N15 | C16 | H12 | 144.4° | 29.9° |
| C30 | N15 | C16 | H13 | 24.8° | 150.0° |
| C32 | C12 | C13 | N15 | 179.0° | 179.5° |
| C12 | C32 | N34 | O33 | 178.7° | 180.0° |
| C12 | C32 | N34 | C36 | 179.5° | 180.0° |
| C32 | C12 | C10 | H1 | 0.6° | 0.0° |
| C32 | C12 | C13 | H2 | 1.0° | 0.0° |
| C12 | C32 | N34 | H14 | 0.5° | 0.0° |
| C12 | C13 | N15 | H2 | 180.0° | 179.4° |
| C12 | C13 | N15 | C16 | 177.5° | 179.5° |
| C13 | C12 | C32 | N34 | 159.4° | 180.0° |
| C13 | C12 | C32 | O33 | 19.4° | 0.0° |
| C13 | C12 | C10 | H1 | 179.6° | 180.0° |
| C13 | N15 | C16 | C19 | 80.5° | 90.0° |
| C13 | N15 | C16 | H12 | 39.8° | 150.0° |
| C13 | N15 | C16 | H13 | 159.3° | 30.0° |
| N15 | C16 | C19 | H12 | 120.2° | 120.0° |
| N15 | C16 | C19 | H13 | 120.2° | 120.0° |
| N15 | C16 | C19 | C28 | 66.2° | 90.0° |
| N15 | C16 | C19 | C20 | 111.9° | 90.6° |
| C16 | N15 | C13 | H2 | 2.5° | 0.0° |
| N15 | C16 | H12 | H13 | 119.2° | 120.0° |
| C32 | N34 | C36 | H14 | 180.0° | 180.0° |
| C32 | N34 | C36 | C38 | 179.2° | 136.4° |
| C32 | N34 | C36 | C41 | 110.9° | 155.0° |
| C32 | N34 | C36 | H15 | 33.7° | 9.3° |
| N34 | C36 | C38 | C41 | 108.0° | 107.5° |
| N34 | C36 | C38 | H15 | 145.6° | 145.0° |
| C36 | N34 | C32 | O33 | 0.7° | 0.1° |
| N34 | C36 | C41 | H15 | 144.8° | 145.0° |
| N34 | C36 | C38 | H16 | 1.4° | 0.1° |
| N34 | C36 | C38 | H17 | 142.6° | 145.0° |
| N34 | C36 | C41 | H18 | 0.6° | 145.0° |
| N34 | C36 | C41 | H19 | 141.7° | 0.1° |
| C36 | C38 | C41 | H16 | 109.4° | 107.5° |
| C36 | C38 | C41 | H17 | 109.4° | 107.5° |
| C38 | C36 | C41 | H15 | 106.4° | 107.5° |
| C38 | C36 | N34 | H14 | 0.8° | 43.7° |
| C36 | C38 | H16 | H17 | 144.9° | 145.7° |
| C36 | C38 | C41 | H18 | 109.4° | 107.5° |
| C36 | C38 | C41 | H19 | 109.4° | 107.4° |
| C41 | C38 | H16 | H17 | 144.9° | 145.7° |
| C38 | C41 | H18 | H19 | 144.8° | 145.8° |
| O33 | C32 | N34 | H14 | 179.3° | 180.0° |
| C41 | C36 | N34 | H14 | 69.1° | 24.9° |
| C36 | C41 | H18 | H19 | 144.8° | 145.6° |
| C16 | C19 | C28 | C20 | 178.2° | 179.4° |
| C16 | C19 | C28 | C26 | 179.2° | 180.0° |
| C16 | C19 | C20 | C22 | 179.5° | 180.0° |
| C16 | C19 | C20 | H3 | 0.5° | 0.4° |
| C16 | C19 | C28 | H7 | 0.8° | 0.6° |
| C19 | C16 | H12 | H13 | 119.2° | 119.9° |
| C19 | C28 | C26 | H7 | 180.0° | 179.4° |
| C19 | C28 | C26 | C24 | 0.6° | 0.3° |
| C28 | C19 | C20 | C22 | 1.4° | 0.7° |
| C28 | C19 | C20 | H3 | 178.6° | 179.7° |
| C19 | C28 | C26 | H6 | 179.4° | 179.7° |
| C28 | C19 | C16 | H12 | 173.5° | 30.0° |
| C28 | C19 | C16 | H13 | 54.0° | 149.9° |
| C26 | C28 | C19 | C20 | 1.1° | 0.6° |
| C28 | C26 | C24 | H6 | 180.0° | 180.0° |
| C28 | C26 | C24 | C22 | 0.4° | 0.0° |
| C28 | C26 | C24 | H5 | 179.6° | 180.0° |
| C19 | C20 | C22 | H3 | 180.0° | 179.6° |
| C19 | C20 | C22 | C24 | 1.2° | 0.4° |
| C19 | C20 | C22 | H4 | 178.8° | 179.7° |
| C20 | C19 | C28 | H7 | 179.0° | 180.0° |
| C20 | C19 | C16 | H12 | 8.4° | 149.4° |
| C20 | C19 | C16 | H13 | 127.9° | 29.4° |
| C26 | C24 | C22 | C20 | 0.7° | 0.0° |
| C26 | C24 | C22 | H5 | 180.0° | 180.0° |
| C26 | C24 | C22 | H4 | 179.3° | 180.0° |
| C24 | C26 | C28 | H7 | 179.4° | 179.7° |
| C20 | C22 | C24 | H4 | 180.0° | 180.0° |
| C20 | C22 | C24 | H5 | 179.3° | 180.0° |
| C24 | C22 | C20 | H3 | 178.8° | 180.0° |
| C22 | C24 | C26 | H6 | 179.6° | 180.0° |
| H3 | C20 | C22 | H4 | 1.2° | 0.1° |
| H4 | C22 | C24 | H5 | 0.7° | 0.0° |
| H5 | C24 | C26 | H6 | 0.4° | 0.0° |
| H6 | C26 | C28 | H7 | 0.6° | 0.3° |
| H8 | C01 | H9 | H10 | 120.0° | 120.0° |
| H8 | C01 | N05 | H11 | 0.0° | 119.9° |
| H9 | C01 | N05 | H11 | 120.0° | 120.0° |
| H10 | C01 | N05 | H11 | 120.0° | 0.0° |
| H14 | N34 | C36 | H15 | 146.3° | 170.6° |
| H15 | C36 | C38 | H16 | 144.1° | 145.1° |
| H15 | C36 | C38 | H17 | 2.9° | 0.0° |
| H15 | C36 | C41 | H18 | 144.2° | 0.1° |
| H15 | C36 | C41 | H19 | 3.0° | 145.0° |
| H16 | C38 | C41 | H18 | 0.0° | 145.0° |
| H16 | C38 | C41 | H19 | 141.2° | 0.0° |
| H17 | C38 | C41 | H18 | 141.2° | 0.0° |
| H17 | C38 | C41 | H19 | 0.0° | 145.1° |
