NQ0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | sing | 1.51Å | 1.51Å | |
| O1 | C1 | doub | 1.21Å | 1.26Å | |
| C1 | N1 | sing | 1.35Å | 1.34Å | |
| C17 | C18 | sing | 1.53Å | 1.52Å | |
| C17 | N2 | sing | 1.47Å | 1.47Å | |
| N1 | C3 | sing | 1.46Å | 1.46Å | |
| C4 | C18 | sing | 1.53Å | 1.53Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C4 | C3 | sing | 1.53Å | 1.53Å | |
| C6 | C5 | sing | 1.53Å | 1.52Å | |
| C6 | N2 | sing | 1.47Å | 1.47Å | |
| N2 | C7 | sing | 1.35Å | 1.35Å | |
| C16 | C8 | sing | 1.53Å | 1.51Å | |
| C16 | C15 | sing | 1.53Å | 1.49Å | |
| C7 | O2 | doub | 1.21Å | 1.23Å | |
| C7 | C8 | sing | 1.51Å | 1.50Å | |
| C8 | N3 | sing | 1.47Å | 1.45Å | |
| C8 | C15 | sing | 1.53Å | 1.52Å | |
| N3 | C9 | sing | 1.40Å | 1.41Å | |
| C9 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.37Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | CL2 | sing | 1.74Å | 1.73Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | CL1 | sing | 1.80Å | 1.07Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| N1 | H20 | sing | 0.97Å | 1.00Å | |
| N3 | H21 | sing | 0.97Å | 1.00Å | |
| C10 | H22 | sing | 1.08Å | 1.08Å | |
| C17 | H23 | sing | 1.09Å | 1.10Å | |
| C17 | H24 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | O1 | 117.7° | 120.0° |
| C2 | C1 | N1 | 119.7° | 120.0° |
| C1 | C2 | H1 | 109.5° | 109.5° |
| C1 | C2 | H2 | 109.5° | 109.5° |
| C1 | C2 | CL1 | 109.2° | 109.4° |
| O1 | C1 | N1 | 122.6° | 120.0° |
| C1 | N1 | C3 | 122.6° | 120.0° |
| C1 | N1 | H20 | 118.7° | 120.0° |
| C18 | C17 | N2 | 110.4° | 108.8° |
| C17 | C18 | C4 | 112.7° | 109.3° |
| C17 | C18 | H18 | 108.7° | 109.5° |
| C17 | C18 | H19 | 108.7° | 109.5° |
| C18 | C17 | H23 | 109.2° | 109.6° |
| C18 | C17 | H24 | 109.3° | 109.5° |
| C17 | N2 | C6 | 111.2° | 118.7° |
| C17 | N2 | C7 | 125.0° | 120.7° |
| N2 | C17 | H23 | 109.3° | 109.6° |
| N2 | C17 | H24 | 109.2° | 109.6° |
| N1 | C3 | C4 | 118.0° | 109.5° |
| N1 | C3 | H4 | 107.3° | 109.5° |
| N1 | C3 | H5 | 107.3° | 109.5° |
| C3 | N1 | H20 | 118.7° | 120.0° |
| C18 | C4 | C5 | 112.4° | 109.6° |
| C18 | C4 | C3 | 111.5° | 109.5° |
| C18 | C4 | H6 | 108.4° | 109.4° |
| C4 | C18 | H18 | 108.6° | 109.5° |
| C4 | C18 | H19 | 108.6° | 109.5° |
| C5 | C4 | C3 | 107.6° | 109.4° |
| C4 | C5 | C6 | 113.3° | 109.3° |
| C5 | C4 | H6 | 108.5° | 109.5° |
| C4 | C5 | H7 | 108.5° | 109.5° |
| C4 | C5 | H8 | 108.5° | 109.5° |
| C4 | C3 | H4 | 107.3° | 109.4° |
| C4 | C3 | H5 | 107.3° | 109.4° |
| C3 | C4 | H6 | 108.5° | 109.5° |
| C5 | C6 | N2 | 111.1° | 108.8° |
| C6 | C5 | H7 | 108.5° | 109.5° |
| C6 | C5 | H8 | 108.5° | 109.5° |
| C5 | C6 | H9 | 109.1° | 109.6° |
| C5 | C6 | H10 | 109.0° | 109.6° |
| C6 | N2 | C7 | 123.7° | 120.7° |
| N2 | C6 | H9 | 109.1° | 109.6° |
| N2 | C6 | H10 | 109.1° | 109.6° |
| N2 | C7 | O2 | 121.4° | 120.0° |
| N2 | C7 | C8 | 119.4° | 120.0° |
| C8 | C16 | C15 | 60.6° | 60.0° |
| C16 | C8 | C7 | 116.8° | 117.6° |
| C16 | C8 | N3 | 116.3° | 117.4° |
| C16 | C8 | C15 | 59.0° | 60.0° |
| C8 | C16 | H16 | 119.9° | 117.6° |
| C8 | C16 | H17 | 119.9° | 117.5° |
| C16 | C15 | C8 | 60.4° | 60.0° |
| C16 | C15 | H14 | 120.0° | 117.5° |
| C16 | C15 | H15 | 119.9° | 117.5° |
| C15 | C16 | H16 | 119.9° | 117.5° |
| C15 | C16 | H17 | 119.9° | 117.5° |
| O2 | C7 | C8 | 119.1° | 120.0° |
| C7 | C8 | N3 | 118.6° | 115.5° |
| C7 | C8 | C15 | 115.8° | 117.5° |
| N3 | C8 | C15 | 116.6° | 117.5° |
| C8 | N3 | C9 | 125.0° | 120.0° |
| C8 | N3 | H21 | 105.5° | 120.0° |
| C8 | C15 | H14 | 119.9° | 117.5° |
| C8 | C15 | H15 | 119.9° | 117.6° |
| N3 | C9 | C10 | 117.7° | 120.1° |
| N3 | C9 | C14 | 122.8° | 120.0° |
| C9 | N3 | H21 | 105.4° | 120.0° |
| C10 | C9 | C14 | 119.4° | 119.9° |
| C9 | C10 | C11 | 120.4° | 119.9° |
| C9 | C10 | H22 | 119.8° | 120.0° |
| C9 | C14 | C13 | 120.2° | 119.9° |
| C9 | C14 | H13 | 119.9° | 120.0° |
| C10 | C11 | C12 | 119.4° | 120.0° |
| C10 | C11 | H11 | 120.3° | 120.0° |
| C11 | C10 | H22 | 119.8° | 120.1° |
| C14 | C13 | C12 | 119.1° | 120.1° |
| C14 | C13 | H12 | 120.5° | 119.9° |
| C13 | C14 | H13 | 119.9° | 120.1° |
| C11 | C12 | C13 | 121.6° | 120.2° |
| C11 | C12 | CL2 | 119.1° | 119.9° |
| C12 | C11 | H11 | 120.3° | 120.0° |
| C13 | C12 | CL2 | 119.3° | 119.9° |
| C12 | C13 | H12 | 120.5° | 120.0° |
| H1 | C2 | H2 | 109.4° | 109.4° |
| H1 | C2 | CL1 | 109.6° | 109.4° |
| H2 | C2 | CL1 | 109.6° | 109.4° |
| H4 | C3 | H5 | 109.5° | 109.4° |
| H7 | C5 | H8 | 109.5° | 109.5° |
| H9 | C6 | H10 | 109.5° | 109.7° |
| H14 | C15 | H15 | 109.5° | 115.6° |
| H16 | C16 | H17 | 109.5° | 115.5° |
| H18 | C18 | H19 | 109.5° | 109.5° |
| H23 | C17 | H24 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | O1 | N1 | 178.8° | 179.7° |
| C2 | C1 | N1 | C3 | 178.8° | 180.0° |
| C1 | C2 | H1 | H2 | 120.1° | 120.1° |
| C1 | C2 | H1 | CL1 | 119.8° | 120.0° |
| C1 | C2 | H2 | CL1 | 119.8° | 120.0° |
| C2 | C1 | N1 | H20 | 1.2° | 0.0° |
| O1 | C1 | N1 | C3 | 2.4° | 0.3° |
| O1 | C1 | C2 | H1 | 119.3° | 120.2° |
| O1 | C1 | C2 | H2 | 0.7° | 119.7° |
| O1 | C1 | C2 | CL1 | 120.7° | 0.2° |
| O1 | C1 | N1 | H20 | 177.6° | 179.7° |
| C1 | N1 | C3 | H20 | 180.0° | 180.0° |
| C1 | N1 | C3 | C4 | 100.0° | 180.0° |
| N1 | C1 | C2 | H1 | 59.5° | 60.0° |
| N1 | C1 | C2 | H2 | 179.5° | 60.0° |
| N1 | C1 | C2 | CL1 | 60.5° | 180.0° |
| C1 | N1 | C3 | H4 | 138.8° | 60.0° |
| C1 | N1 | C3 | H5 | 21.2° | 60.0° |
| C18 | C17 | N2 | H23 | 120.1° | 119.8° |
| C18 | C17 | N2 | H24 | 120.2° | 119.7° |
| C17 | C18 | C4 | H18 | 120.5° | 120.0° |
| C17 | C18 | C4 | H19 | 120.5° | 119.9° |
| C17 | C18 | C4 | C5 | 45.4° | 61.3° |
| C17 | C18 | C4 | C3 | 166.2° | 178.6° |
| C18 | C17 | N2 | C6 | 62.2° | 53.6° |
| C18 | C17 | N2 | C7 | 120.6° | 126.4° |
| C17 | C18 | C4 | H6 | 74.5° | 58.7° |
| C17 | C18 | H18 | H19 | 118.5° | 120.1° |
| C18 | C17 | H23 | H24 | 119.6° | 120.3° |
| N2 | C17 | C18 | C4 | 54.2° | 54.6° |
| C17 | N2 | C6 | C5 | 60.7° | 53.6° |
| C17 | N2 | C6 | C7 | 177.3° | 180.0° |
| C17 | N2 | C7 | O2 | 163.8° | 174.6° |
| C17 | N2 | C7 | C8 | 15.5° | 5.4° |
| C17 | N2 | C6 | H9 | 179.1° | 173.4° |
| C17 | N2 | C6 | H10 | 59.5° | 66.2° |
| N2 | C17 | C18 | H18 | 66.2° | 174.6° |
| N2 | C17 | C18 | H19 | 174.7° | 65.3° |
| N2 | C17 | H23 | H24 | 119.6° | 120.3° |
| N1 | C3 | C4 | C18 | 82.5° | 176.7° |
| N1 | C3 | C4 | C5 | 153.8° | 63.2° |
| N1 | C3 | C4 | H4 | 121.2° | 120.1° |
| N1 | C3 | C4 | H5 | 121.2° | 120.0° |
| N1 | C3 | H4 | H5 | 116.2° | 120.1° |
| N1 | C3 | C4 | H6 | 36.7° | 56.8° |
| C18 | C4 | C5 | C3 | 123.1° | 120.0° |
| C18 | C4 | C5 | H6 | 119.8° | 120.0° |
| C18 | C4 | C3 | H6 | 119.2° | 119.9° |
| C18 | C4 | C5 | C6 | 43.9° | 61.4° |
| C18 | C4 | C3 | H4 | 38.7° | 63.2° |
| C18 | C4 | C3 | H5 | 156.2° | 56.7° |
| C18 | C4 | C5 | H7 | 76.7° | 58.6° |
| C18 | C4 | C5 | H8 | 164.4° | 178.6° |
| C4 | C18 | H18 | H19 | 118.5° | 120.1° |
| C4 | C18 | C17 | H23 | 65.9° | 65.2° |
| C4 | C18 | C17 | H24 | 174.4° | 174.4° |
| C5 | C4 | C3 | H6 | 117.1° | 120.0° |
| C4 | C5 | C6 | H7 | 120.6° | 120.0° |
| C4 | C5 | C6 | H8 | 120.6° | 120.0° |
| C4 | C5 | C6 | N2 | 51.3° | 54.7° |
| C5 | C4 | C3 | H4 | 85.0° | 56.8° |
| C5 | C4 | C3 | H5 | 32.6° | 176.8° |
| C4 | C5 | H7 | H8 | 118.2° | 120.1° |
| C4 | C5 | C6 | H9 | 171.6° | 174.4° |
| C4 | C5 | C6 | H10 | 68.9° | 65.2° |
| C5 | C4 | C18 | H18 | 75.1° | 178.7° |
| C5 | C4 | C18 | H19 | 165.8° | 58.6° |
| C3 | C4 | C5 | C6 | 167.0° | 178.6° |
| C4 | C3 | H4 | H5 | 116.1° | 119.9° |
| C3 | C4 | C5 | H7 | 46.4° | 61.4° |
| C3 | C4 | C5 | H8 | 72.5° | 58.6° |
| C3 | C4 | C18 | H18 | 45.8° | 58.7° |
| C3 | C4 | C18 | H19 | 73.3° | 61.4° |
| C4 | C3 | N1 | H20 | 80.0° | 0.0° |
| C5 | C6 | N2 | H9 | 120.2° | 119.8° |
| C5 | C6 | N2 | H10 | 120.2° | 119.8° |
| C5 | C6 | N2 | C7 | 122.1° | 126.4° |
| C6 | C5 | C4 | H6 | 75.9° | 58.7° |
| C6 | C5 | H7 | H8 | 118.3° | 120.0° |
| C5 | C6 | H9 | H10 | 119.2° | 120.3° |
| C6 | N2 | C7 | O2 | 13.1° | 5.4° |
| C6 | N2 | C7 | C8 | 167.6° | 174.6° |
| N2 | C6 | C5 | H7 | 69.2° | 65.3° |
| N2 | C6 | C5 | H8 | 171.9° | 174.7° |
| N2 | C6 | H9 | H10 | 119.3° | 120.4° |
| C6 | N2 | C17 | H23 | 58.0° | 66.2° |
| C6 | N2 | C17 | H24 | 177.7° | 173.4° |
| N2 | C7 | C8 | C16 | 97.9° | 84.8° |
| N2 | C7 | O2 | C8 | 179.3° | 179.9° |
| N2 | C7 | C8 | N3 | 49.3° | 60.8° |
| N2 | C7 | C8 | C15 | 164.6° | 153.5° |
| C7 | N2 | C6 | H9 | 1.8° | 6.6° |
| C7 | N2 | C6 | H10 | 117.7° | 113.8° |
| C7 | N2 | C17 | H23 | 119.2° | 113.8° |
| C7 | N2 | C17 | H24 | 0.5° | 6.6° |
| C8 | C16 | C15 | H16 | 109.6° | 107.6° |
| C8 | C16 | C15 | H17 | 109.6° | 107.5° |
| C16 | C8 | C7 | O2 | 81.4° | 95.1° |
| C16 | C8 | C7 | N3 | 147.2° | 145.6° |
| C16 | C8 | C7 | C15 | 66.7° | 68.7° |
| C16 | C8 | N3 | C15 | 66.8° | 68.6° |
| C16 | C8 | N3 | C9 | 168.3° | 152.8° |
| C8 | C16 | C15 | H14 | 109.6° | 107.5° |
| C8 | C16 | C15 | H15 | 109.6° | 107.6° |
| C8 | C16 | H16 | H17 | 144.4° | 145.7° |
| C16 | C8 | N3 | H21 | 46.2° | 27.2° |
| C16 | C15 | H14 | H15 | 144.5° | 145.7° |
| C15 | C16 | H16 | H17 | 144.5° | 145.6° |
| O2 | C7 | C8 | N3 | 131.4° | 119.2° |
| O2 | C7 | C8 | C15 | 14.7° | 26.4° |
| C7 | C8 | N3 | C15 | 145.8° | 145.7° |
| C7 | C8 | N3 | C9 | 44.3° | 61.5° |
| C7 | C8 | C15 | H14 | 2.5° | 0.1° |
| C7 | C8 | C15 | H15 | 143.4° | 145.0° |
| C7 | C8 | C16 | H16 | 4.3° | 145.0° |
| C7 | C8 | C16 | H17 | 145.0° | 0.0° |
| C7 | C8 | N3 | H21 | 166.4° | 118.5° |
| C8 | N3 | C9 | H21 | 122.1° | 179.9° |
| C8 | N3 | C9 | C10 | 171.8° | 171.1° |
| C8 | N3 | C9 | C14 | 5.2° | 8.4° |
| N3 | C8 | C15 | H14 | 144.3° | 145.1° |
| N3 | C8 | C15 | H15 | 3.4° | 0.1° |
| N3 | C8 | C16 | H16 | 143.7° | 0.0° |
| N3 | C8 | C16 | H17 | 3.0° | 145.0° |
| C15 | C8 | N3 | C9 | 101.5° | 84.3° |
| C8 | C15 | H14 | H15 | 144.5° | 145.7° |
| C15 | C8 | N3 | H21 | 20.6° | 95.8° |
| N3 | C9 | C10 | C14 | 177.1° | 179.5° |
| N3 | C9 | C10 | C11 | 179.7° | 180.0° |
| N3 | C9 | C14 | C13 | 179.5° | 179.7° |
| N3 | C9 | C14 | H13 | 0.5° | 0.2° |
| N3 | C9 | C10 | H22 | 0.3° | 0.0° |
| C9 | C10 | C11 | H22 | 180.0° | 180.0° |
| C10 | C9 | C14 | C13 | 2.6° | 0.8° |
| C9 | C10 | C11 | C12 | 1.4° | 0.0° |
| C9 | C10 | C11 | H11 | 178.7° | 179.7° |
| C10 | C9 | C14 | H13 | 177.4° | 179.7° |
| C10 | C9 | N3 | H21 | 66.1° | 8.8° |
| C14 | C9 | C10 | C11 | 2.6° | 0.5° |
| C9 | C14 | C13 | H13 | 180.0° | 179.5° |
| C9 | C14 | C13 | C12 | 1.3° | 0.5° |
| C9 | C14 | C13 | H12 | 178.7° | 179.5° |
| C14 | C9 | N3 | H21 | 116.9° | 171.7° |
| C14 | C9 | C10 | H22 | 177.4° | 179.5° |
| C10 | C11 | C12 | H11 | 180.0° | 179.8° |
| C10 | C11 | C12 | C13 | 0.1° | 0.2° |
| C10 | C11 | C12 | CL2 | 179.7° | 179.8° |
| C14 | C13 | C12 | C11 | 0.1° | 0.0° |
| C14 | C13 | C12 | H12 | 180.0° | 180.0° |
| C14 | C13 | C12 | CL2 | 179.6° | 180.0° |
| C11 | C12 | C13 | CL2 | 179.6° | 180.0° |
| C11 | C12 | C13 | H12 | 179.9° | 180.0° |
| C12 | C11 | C10 | H22 | 178.6° | 180.0° |
| C13 | C12 | C11 | H11 | 179.9° | 180.0° |
| C12 | C13 | C14 | H13 | 178.7° | 180.0° |
| CL2 | C12 | C11 | H11 | 0.4° | 0.0° |
| CL2 | C12 | C13 | H12 | 0.4° | 0.0° |
| H1 | C2 | H2 | CL1 | 120.1° | 119.9° |
| H4 | C3 | C4 | H6 | 157.9° | 176.8° |
| H4 | C3 | N1 | H20 | 41.2° | 120.0° |
| H5 | C3 | C4 | H6 | 84.5° | 63.2° |
| H5 | C3 | N1 | H20 | 158.8° | 120.0° |
| H6 | C4 | C5 | H7 | 163.5° | 178.6° |
| H6 | C4 | C5 | H8 | 44.6° | 61.4° |
| H6 | C4 | C18 | H18 | 165.0° | 61.3° |
| H6 | C4 | C18 | H19 | 46.0° | 178.6° |
| H7 | C5 | C6 | H9 | 51.0° | 54.5° |
| H7 | C5 | C6 | H10 | 170.5° | 174.8° |
| H8 | C5 | C6 | H9 | 67.9° | 65.6° |
| H8 | C5 | C6 | H10 | 51.6° | 54.8° |
| H11 | C11 | C10 | H22 | 1.4° | 0.3° |
| H12 | C13 | C14 | H13 | 1.3° | 0.0° |
| H14 | C15 | C16 | H16 | 0.0° | 145.0° |
| H14 | C15 | C16 | H17 | 140.8° | 0.0° |
| H15 | C15 | C16 | H16 | 140.8° | 0.0° |
| H15 | C15 | C16 | H17 | 0.1° | 144.9° |
| H18 | C18 | C17 | H23 | 173.6° | 54.8° |
| H18 | C18 | C17 | H24 | 53.9° | 65.6° |
| H19 | C18 | C17 | H23 | 54.5° | 174.9° |
| H19 | C18 | C17 | H24 | 65.2° | 54.5° |
