NTQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O10 | C9 | doub | 1.22Å | 1.22Å | |
| C9 | N11 | sing | 1.34Å | 1.35Å | |
| C9 | C8 | sing | 1.41Å | 1.42Å | |
| N11 | C5 | sing | 1.39Å | 1.39Å | |
| C8 | C7 | doub | 1.36Å | 1.38Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C13 | C12 | sing | 1.53Å | 1.54Å | |
| C5 | N4 | doub | 1.31Å | 1.30Å | Aromatic |
| C5 | C6 | sing | 1.47Å | 1.48Å | Aromatic |
| F25 | C22 | sing | 1.40Å | 1.36Å | |
| N4 | N3 | sing | 1.40Å | 1.38Å | Aromatic |
| C7 | C6 | sing | 1.46Å | 1.50Å | |
| C7 | C12 | sing | 1.51Å | 1.52Å | |
| C14 | C15 | sing | 1.53Å | 1.51Å | |
| C6 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | C17 | sing | 1.53Å | 1.53Å | |
| O20 | C19 | doub | 1.21Å | 1.22Å | |
| N3 | C2 | sing | 1.34Å | 1.33Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.51Å | |
| C22 | F24 | sing | 1.40Å | 1.40Å | |
| C22 | C23 | sing | 1.53Å | 1.53Å | |
| C22 | C21 | sing | 1.53Å | 1.53Å | |
| C15 | N18 | sing | 1.47Å | 1.47Å | |
| C15 | C16 | sing | 1.53Å | 1.54Å | |
| C19 | N18 | sing | 1.35Å | 1.36Å | |
| C19 | C21 | sing | 1.51Å | 1.50Å | |
| C23 | C21 | sing | 1.53Å | 1.53Å | |
| C17 | C16 | sing | 1.53Å | 1.53Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C16 | H7 | sing | 1.09Å | 1.10Å | |
| C16 | H8 | sing | 1.09Å | 1.10Å | |
| C17 | H9 | sing | 1.09Å | 1.10Å | |
| C17 | H10 | sing | 1.09Å | 1.10Å | |
| C21 | H11 | sing | 1.09Å | 1.10Å | |
| C23 | H12 | sing | 1.09Å | 1.10Å | |
| C23 | H13 | sing | 1.09Å | 1.10Å | |
| N3 | H14 | sing | 0.97Å | 1.00Å | |
| N11 | H15 | sing | 0.97Å | 1.00Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| N18 | H20 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O10 | C9 | N11 | 119.2° | 118.7° |
| O10 | C9 | C8 | 118.6° | 118.7° |
| N11 | C9 | C8 | 122.2° | 122.5° |
| C9 | N11 | C5 | 120.6° | 120.7° |
| C9 | N11 | H15 | 119.7° | 119.6° |
| C9 | C8 | C7 | 122.0° | 121.1° |
| C9 | C8 | H4 | 119.0° | 119.5° |
| N11 | C5 | N4 | 131.7° | 134.4° |
| N11 | C5 | C6 | 120.5° | 118.7° |
| C5 | N11 | H15 | 119.7° | 119.6° |
| C8 | C7 | C6 | 117.9° | 118.5° |
| C8 | C7 | C12 | 121.0° | 120.8° |
| C7 | C8 | H4 | 119.0° | 119.5° |
| C14 | C13 | C12 | 108.8° | 109.5° |
| C13 | C14 | C15 | 112.9° | 109.4° |
| C14 | C13 | H16 | 109.6° | 109.5° |
| C14 | C13 | H17 | 109.6° | 109.5° |
| C13 | C14 | H18 | 108.6° | 109.5° |
| C13 | C14 | H19 | 108.6° | 109.5° |
| C13 | C12 | C7 | 112.7° | 109.5° |
| C13 | C12 | C17 | 109.8° | 109.5° |
| C13 | C12 | H5 | 107.1° | 109.5° |
| C12 | C13 | H16 | 109.6° | 109.5° |
| C12 | C13 | H17 | 109.6° | 109.5° |
| N4 | C5 | C6 | 107.8° | 106.9° |
| C5 | N4 | N3 | 109.1° | 109.2° |
| C5 | C6 | C7 | 116.8° | 118.5° |
| C5 | C6 | C2 | 104.3° | 106.6° |
| F25 | C22 | F24 | 114.1° | 115.5° |
| F25 | C22 | C23 | 117.3° | 117.5° |
| F25 | C22 | C21 | 115.6° | 117.5° |
| N4 | N3 | C2 | 110.7° | 109.7° |
| N4 | N3 | H14 | 124.7° | 125.1° |
| C6 | C7 | C12 | 121.1° | 120.7° |
| C7 | C6 | C2 | 138.8° | 134.9° |
| C7 | C12 | C17 | 112.4° | 109.5° |
| C7 | C12 | H5 | 107.3° | 109.4° |
| C14 | C15 | N18 | 106.3° | 109.4° |
| C14 | C15 | C16 | 109.8° | 109.5° |
| C14 | C15 | H6 | 110.5° | 109.5° |
| C15 | C14 | H18 | 108.6° | 109.5° |
| C15 | C14 | H19 | 108.6° | 109.5° |
| C6 | C2 | N3 | 108.1° | 107.6° |
| C6 | C2 | C1 | 131.0° | 126.2° |
| C12 | C17 | C16 | 109.9° | 109.5° |
| C17 | C12 | H5 | 107.2° | 109.4° |
| C12 | C17 | H9 | 109.4° | 109.4° |
| C12 | C17 | H10 | 109.4° | 109.5° |
| O20 | C19 | N18 | 122.4° | 120.0° |
| O20 | C19 | C21 | 120.5° | 120.0° |
| N3 | C2 | C1 | 121.0° | 126.2° |
| C2 | N3 | H14 | 124.7° | 125.1° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| F24 | C22 | C23 | 119.8° | 117.5° |
| F24 | C22 | C21 | 119.6° | 117.5° |
| C23 | C22 | C21 | 60.2° | 60.0° |
| C22 | C23 | C21 | 60.1° | 59.9° |
| C22 | C23 | H12 | 120.0° | 117.5° |
| C22 | C23 | H13 | 120.0° | 117.5° |
| C22 | C21 | C19 | 115.0° | 117.5° |
| C22 | C21 | C23 | 59.7° | 60.0° |
| C22 | C21 | H11 | 115.8° | 117.5° |
| N18 | C15 | C16 | 109.1° | 109.5° |
| C15 | N18 | C19 | 123.3° | 120.0° |
| N18 | C15 | H6 | 111.0° | 109.5° |
| C15 | N18 | H20 | 118.4° | 120.0° |
| C15 | C16 | C17 | 111.3° | 109.5° |
| C16 | C15 | H6 | 110.0° | 109.5° |
| C15 | C16 | H7 | 109.0° | 109.5° |
| C15 | C16 | H8 | 109.0° | 109.5° |
| N18 | C19 | C21 | 117.0° | 120.0° |
| C19 | N18 | H20 | 118.3° | 120.0° |
| C19 | C21 | C23 | 122.0° | 117.5° |
| C19 | C21 | H11 | 116.3° | 115.6° |
| C23 | C21 | H11 | 115.7° | 117.5° |
| C21 | C23 | H12 | 120.0° | 117.5° |
| C21 | C23 | H13 | 120.0° | 117.5° |
| C17 | C16 | H7 | 109.0° | 109.4° |
| C17 | C16 | H8 | 109.0° | 109.5° |
| C16 | C17 | H9 | 109.4° | 109.5° |
| C16 | C17 | H10 | 109.4° | 109.5° |
| H1 | C1 | H2 | 109.4° | 109.4° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.4° |
| H7 | C16 | H8 | 109.5° | 109.5° |
| H9 | C17 | H10 | 109.5° | 109.4° |
| H12 | C23 | H13 | 109.5° | 115.6° |
| H16 | C13 | H17 | 109.5° | 109.4° |
| H18 | C14 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O10 | C9 | N11 | C8 | 179.2° | 180.0° |
| O10 | C9 | N11 | C5 | 179.5° | 180.0° |
| O10 | C9 | C8 | C7 | 179.3° | 180.0° |
| O10 | C9 | C8 | H4 | 0.8° | 0.0° |
| O10 | C9 | N11 | H15 | 0.5° | 0.1° |
| C9 | N11 | C5 | H15 | 180.0° | 179.9° |
| N11 | C9 | C8 | C7 | 0.0° | 0.0° |
| C9 | N11 | C5 | N4 | 179.7° | 179.8° |
| C9 | N11 | C5 | C6 | 0.4° | 0.0° |
| N11 | C9 | C8 | H4 | 180.0° | 180.0° |
| C8 | C9 | N11 | C5 | 0.3° | 0.0° |
| C9 | C8 | C7 | H4 | 180.0° | 180.0° |
| C9 | C8 | C7 | C6 | 0.2° | 0.0° |
| C9 | C8 | C7 | C12 | 179.0° | 180.0° |
| C8 | C9 | N11 | H15 | 179.7° | 179.9° |
| N11 | C5 | N4 | C6 | 179.9° | 179.8° |
| N11 | C5 | N4 | N3 | 178.9° | 179.9° |
| N11 | C5 | C6 | C7 | 0.1° | 0.0° |
| N11 | C5 | C6 | C2 | 179.3° | 180.0° |
| C8 | C7 | C12 | C13 | 47.9° | 16.9° |
| C8 | C7 | C6 | C5 | 0.1° | 0.0° |
| C8 | C7 | C6 | C12 | 179.2° | 179.9° |
| C8 | C7 | C6 | C2 | 178.7° | 180.0° |
| C8 | C7 | C12 | C17 | 76.9° | 103.2° |
| C8 | C7 | C12 | H5 | 165.5° | 136.9° |
| C14 | C13 | C12 | H16 | 119.9° | 120.0° |
| C14 | C13 | C12 | H17 | 119.9° | 120.0° |
| C14 | C13 | C12 | C7 | 175.1° | 180.0° |
| C13 | C14 | C15 | H18 | 120.5° | 120.0° |
| C13 | C14 | C15 | H19 | 120.5° | 120.0° |
| C14 | C13 | C12 | C17 | 58.7° | 60.0° |
| C13 | C14 | C15 | N18 | 173.6° | 180.0° |
| C13 | C14 | C15 | C16 | 55.7° | 60.0° |
| C14 | C13 | C12 | H5 | 57.3° | 60.0° |
| C13 | C14 | C15 | H6 | 65.9° | 60.0° |
| C14 | C13 | H16 | H17 | 120.3° | 120.0° |
| C13 | C14 | H18 | H19 | 118.5° | 120.0° |
| C13 | C12 | C7 | C6 | 131.3° | 163.2° |
| C13 | C12 | C7 | C17 | 124.8° | 120.0° |
| C13 | C12 | C7 | H5 | 117.7° | 120.0° |
| C12 | C13 | C14 | C15 | 57.7° | 60.0° |
| C13 | C12 | C17 | H5 | 116.0° | 120.0° |
| C13 | C12 | C17 | C16 | 59.9° | 60.0° |
| C13 | C12 | C17 | H9 | 60.2° | 60.1° |
| C13 | C12 | C17 | H10 | 179.9° | 180.0° |
| C12 | C13 | H16 | H17 | 120.3° | 120.0° |
| C12 | C13 | C14 | H18 | 62.8° | 180.0° |
| C12 | C13 | C14 | H19 | 178.2° | 60.0° |
| N4 | C5 | C6 | C7 | 179.9° | 179.8° |
| N4 | C5 | C6 | C2 | 0.8° | 0.2° |
| C5 | N4 | N3 | C2 | 1.2° | 0.1° |
| C5 | N4 | N3 | H14 | 178.8° | 179.8° |
| N4 | C5 | N11 | H15 | 0.3° | 0.3° |
| C6 | C5 | N4 | N3 | 1.2° | 0.0° |
| C5 | C6 | C7 | C2 | 178.8° | 180.0° |
| C5 | C6 | C7 | C12 | 179.1° | 180.0° |
| C5 | C6 | C2 | N3 | 0.0° | 0.2° |
| C5 | C6 | C2 | C1 | 179.9° | 180.0° |
| C6 | C5 | N11 | H15 | 179.6° | 179.9° |
| F25 | C22 | F24 | C23 | 146.5° | 145.6° |
| F25 | C22 | F24 | C21 | 143.0° | 145.7° |
| F25 | C22 | C23 | C21 | 105.4° | 107.5° |
| F25 | C22 | C21 | C19 | 5.7° | 0.0° |
| F25 | C22 | C21 | H11 | 145.8° | 145.0° |
| F25 | C22 | C23 | H12 | 145.1° | 0.1° |
| F25 | C22 | C23 | H13 | 4.1° | 145.0° |
| N4 | N3 | C2 | C6 | 0.7° | 0.2° |
| N4 | N3 | C2 | H14 | 180.0° | 179.9° |
| N4 | N3 | C2 | C1 | 179.4° | 180.0° |
| C6 | C7 | C12 | C17 | 103.9° | 76.8° |
| C7 | C6 | C2 | N3 | 178.9° | 179.8° |
| C7 | C6 | C2 | C1 | 1.0° | 0.0° |
| C6 | C7 | C8 | H4 | 179.8° | 180.0° |
| C6 | C7 | C12 | H5 | 13.7° | 43.2° |
| C12 | C7 | C6 | C2 | 2.1° | 0.0° |
| C7 | C12 | C17 | H5 | 117.7° | 120.0° |
| C7 | C12 | C17 | C16 | 173.8° | 180.0° |
| C12 | C7 | C8 | H4 | 1.0° | 0.0° |
| C7 | C12 | C17 | H9 | 66.2° | 60.0° |
| C7 | C12 | C17 | H10 | 53.7° | 60.0° |
| C7 | C12 | C13 | H16 | 65.0° | 60.0° |
| C7 | C12 | C13 | H17 | 55.2° | 60.0° |
| C14 | C15 | N18 | C16 | 118.4° | 120.0° |
| C14 | C15 | N18 | H6 | 120.2° | 120.0° |
| C14 | C15 | C16 | H6 | 121.8° | 120.0° |
| C14 | C15 | N18 | C19 | 80.7° | 85.1° |
| C14 | C15 | C16 | C17 | 55.3° | 60.0° |
| C14 | C15 | C16 | H7 | 65.0° | 59.9° |
| C14 | C15 | C16 | H8 | 175.5° | 180.0° |
| C15 | C14 | C13 | H16 | 62.3° | 179.9° |
| C15 | C14 | C13 | H17 | 177.5° | 60.0° |
| C15 | C14 | H18 | H19 | 118.4° | 120.0° |
| C14 | C15 | N18 | H20 | 99.3° | 95.0° |
| C6 | C2 | N3 | C1 | 179.9° | 179.8° |
| C6 | C2 | C1 | H1 | 90.0° | 84.5° |
| C6 | C2 | C1 | H2 | 150.1° | 155.5° |
| C6 | C2 | C1 | H3 | 30.1° | 35.5° |
| C6 | C2 | N3 | H14 | 179.3° | 179.7° |
| C12 | C17 | C16 | C15 | 58.1° | 60.0° |
| C12 | C17 | C16 | H9 | 120.1° | 120.0° |
| C12 | C17 | C16 | H10 | 120.1° | 120.0° |
| C12 | C17 | C16 | H7 | 62.1° | 60.0° |
| C12 | C17 | C16 | H8 | 178.4° | 180.0° |
| C12 | C17 | H9 | H10 | 119.8° | 120.0° |
| C17 | C12 | C13 | H16 | 61.2° | 180.0° |
| C17 | C12 | C13 | H17 | 178.6° | 60.0° |
| O20 | C19 | C21 | C22 | 61.4° | 68.7° |
| O20 | C19 | N18 | C15 | 0.1° | 0.1° |
| O20 | C19 | N18 | C21 | 178.2° | 179.9° |
| O20 | C19 | C21 | C23 | 7.2° | 0.0° |
| O20 | C19 | C21 | H11 | 158.6° | 145.6° |
| O20 | C19 | N18 | H20 | 179.9° | 180.0° |
| N3 | C2 | C1 | H1 | 89.9° | 95.7° |
| N3 | C2 | C1 | H2 | 30.0° | 24.2° |
| N3 | C2 | C1 | H3 | 150.0° | 144.2° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.1° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | N3 | H14 | 0.6° | 0.1° |
| F24 | C22 | C23 | C21 | 109.2° | 107.5° |
| F24 | C22 | C21 | C19 | 136.8° | 145.0° |
| F24 | C22 | C21 | H11 | 3.4° | 0.0° |
| F24 | C22 | C23 | H12 | 0.3° | 145.0° |
| F24 | C22 | C23 | H13 | 141.3° | 0.1° |
| C22 | C23 | C21 | C19 | 102.3° | 107.5° |
| C22 | C23 | C21 | H12 | 109.5° | 107.5° |
| C22 | C23 | C21 | H13 | 109.5° | 107.5° |
| C23 | C22 | C21 | H11 | 106.0° | 107.5° |
| C22 | C23 | H12 | H13 | 144.7° | 145.7° |
| C22 | C21 | C19 | N18 | 116.8° | 111.2° |
| C22 | C21 | C19 | H11 | 139.9° | 145.7° |
| N18 | C15 | C16 | H6 | 122.0° | 120.0° |
| C15 | N18 | C19 | H20 | 180.0° | 179.9° |
| C15 | N18 | C19 | C21 | 178.3° | 180.0° |
| N18 | C15 | C16 | C17 | 171.4° | 179.9° |
| N18 | C15 | C16 | H7 | 51.2° | 60.0° |
| N18 | C15 | C16 | H8 | 68.3° | 60.1° |
| N18 | C15 | C14 | H18 | 53.1° | 60.1° |
| N18 | C15 | C14 | H19 | 65.9° | 60.0° |
| C16 | C15 | N18 | C19 | 160.9° | 155.0° |
| C15 | C16 | C17 | H7 | 120.2° | 120.0° |
| C15 | C16 | C17 | H8 | 120.2° | 120.0° |
| C15 | C16 | H7 | H8 | 119.2° | 120.0° |
| C15 | C16 | C17 | H9 | 62.0° | 60.0° |
| C15 | C16 | C17 | H10 | 178.2° | 180.0° |
| C16 | C15 | C14 | H18 | 64.8° | 180.0° |
| C16 | C15 | C14 | H19 | 176.2° | 60.0° |
| C16 | C15 | N18 | H20 | 19.1° | 24.9° |
| N18 | C19 | C21 | C23 | 174.6° | 179.9° |
| C19 | N18 | C15 | H6 | 39.4° | 34.9° |
| N18 | C19 | C21 | H11 | 23.1° | 34.5° |
| C19 | C21 | C23 | H11 | 151.6° | 144.9° |
| C19 | C21 | C23 | H12 | 148.2° | 0.1° |
| C19 | C21 | C23 | H13 | 7.2° | 145.0° |
| C21 | C19 | N18 | H20 | 1.7° | 0.1° |
| C21 | C23 | H12 | H13 | 144.7° | 145.7° |
| C16 | C17 | C12 | H5 | 56.1° | 60.0° |
| C17 | C16 | C15 | H6 | 66.5° | 60.0° |
| C17 | C16 | H7 | H8 | 119.2° | 120.0° |
| C16 | C17 | H9 | H10 | 119.8° | 120.0° |
| H1 | C1 | H2 | H3 | 120.0° | 119.9° |
| H5 | C12 | C17 | H9 | 176.2° | 179.9° |
| H5 | C12 | C17 | H10 | 63.9° | 60.0° |
| H5 | C12 | C13 | H16 | 177.3° | 60.0° |
| H5 | C12 | C13 | H17 | 62.6° | 180.0° |
| H6 | C15 | C16 | H7 | 173.2° | 179.9° |
| H6 | C15 | C16 | H8 | 53.7° | 60.0° |
| H6 | C15 | C14 | H18 | 173.6° | 59.9° |
| H6 | C15 | C14 | H19 | 54.6° | 180.0° |
| H6 | C15 | N18 | H20 | 140.5° | 145.0° |
| H7 | C16 | C17 | H9 | 177.8° | 180.0° |
| H7 | C16 | C17 | H10 | 57.9° | 60.0° |
| H8 | C16 | C17 | H9 | 58.3° | 60.0° |
| H8 | C16 | C17 | H10 | 61.6° | 60.0° |
| H11 | C21 | C23 | H12 | 3.4° | 145.0° |
| H11 | C21 | C23 | H13 | 144.4° | 0.1° |
| H16 | C13 | C14 | H18 | 177.2° | 60.0° |
| H16 | C13 | C14 | H19 | 58.2° | 60.0° |
| H17 | C13 | C14 | H18 | 57.0° | 59.9° |
| H17 | C13 | C14 | H19 | 62.0° | 180.0° |
