3ZI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F17 | C16 | sing | 1.35Å | 1.36Å | |
| C16 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | C15 | sing | 1.39Å | 1.43Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.41Å | Aromatic |
| C15 | N14 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C21 | doub | 1.41Å | 1.38Å | Aromatic |
| N14 | C13 | sing | 1.37Å | 1.34Å | Aromatic |
| C19 | C20 | doub | 1.37Å | 1.40Å | Aromatic |
| C21 | C20 | sing | 1.40Å | 1.42Å | Aromatic |
| C21 | C12 | sing | 1.46Å | 1.42Å | Aromatic |
| C13 | C12 | doub | 1.34Å | 1.40Å | Aromatic |
| C12 | C11 | sing | 1.51Å | 1.56Å | |
| C11 | C10 | sing | 1.53Å | 1.52Å | |
| C10 | N09 | sing | 1.46Å | 1.53Å | |
| C10 | C02 | sing | 1.51Å | 1.54Å | |
| N09 | C08 | sing | 1.35Å | 1.55Å | |
| O01 | C02 | doub | 1.21Å | 1.19Å | |
| C02 | N03 | sing | 1.34Å | 1.37Å | |
| C08 | O22 | doub | 1.21Å | 1.20Å | |
| C08 | C04 | sing | 1.51Å | 1.54Å | |
| N03 | C04 | sing | 1.48Å | 1.28Å | |
| N03 | C07 | sing | 1.47Å | 1.67Å | |
| C04 | C05 | sing | 1.54Å | 1.66Å | |
| C07 | C06 | sing | 1.55Å | 1.40Å | |
| C05 | C06 | sing | 1.55Å | 1.55Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C20 | H2 | sing | 1.08Å | 1.08Å | |
| C07 | H3 | sing | 1.09Å | 1.10Å | |
| C07 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C18 | H7 | sing | 1.08Å | 1.08Å | |
| C19 | H8 | sing | 1.08Å | 1.08Å | |
| C04 | H9 | sing | 1.09Å | 1.10Å | |
| C05 | H10 | sing | 1.09Å | 1.10Å | |
| C05 | H11 | sing | 1.09Å | 1.10Å | |
| C06 | H12 | sing | 1.09Å | 1.10Å | |
| C06 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.08Å | 1.08Å | |
| N09 | H15 | sing | 0.97Å | 1.00Å | |
| N14 | H16 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F17 | C16 | C18 | 120.4° | 120.2° |
| F17 | C16 | C15 | 119.0° | 120.1° |
| C18 | C16 | C15 | 120.6° | 119.8° |
| C16 | C18 | C19 | 119.7° | 120.7° |
| C16 | C18 | H7 | 120.2° | 119.6° |
| C16 | C15 | N14 | 132.2° | 133.6° |
| C16 | C15 | C21 | 119.3° | 119.3° |
| C18 | C19 | C20 | 120.1° | 120.5° |
| C19 | C18 | H7 | 120.2° | 119.7° |
| C18 | C19 | H8 | 119.9° | 119.7° |
| N14 | C15 | C21 | 108.5° | 107.2° |
| C15 | N14 | C13 | 110.1° | 109.8° |
| C15 | N14 | H16 | 125.0° | 125.0° |
| C15 | C21 | C20 | 120.8° | 119.9° |
| C15 | C21 | C12 | 106.0° | 106.0° |
| N14 | C13 | C12 | 107.2° | 110.0° |
| N14 | C13 | H14 | 126.4° | 125.0° |
| C13 | N14 | H16 | 124.9° | 125.1° |
| C19 | C20 | C21 | 119.6° | 119.8° |
| C19 | C20 | H2 | 120.2° | 120.1° |
| C20 | C19 | H8 | 120.0° | 119.8° |
| C20 | C21 | C12 | 133.2° | 134.0° |
| C21 | C20 | H2 | 120.2° | 120.1° |
| C21 | C12 | C13 | 108.1° | 107.0° |
| C21 | C12 | C11 | 123.5° | 126.4° |
| C13 | C12 | C11 | 128.3° | 126.5° |
| C12 | C13 | H14 | 126.4° | 125.0° |
| C12 | C11 | C10 | 105.9° | 109.4° |
| C12 | C11 | H5 | 110.3° | 109.5° |
| C12 | C11 | H6 | 110.3° | 109.4° |
| C11 | C10 | N09 | 106.2° | 109.4° |
| C11 | C10 | C02 | 111.5° | 109.4° |
| C11 | C10 | H1 | 108.1° | 109.4° |
| C10 | C11 | H5 | 110.4° | 109.5° |
| C10 | C11 | H6 | 110.3° | 109.5° |
| N09 | C10 | C02 | 115.1° | 109.7° |
| C10 | N09 | C08 | 116.6° | 122.1° |
| N09 | C10 | H1 | 108.0° | 109.4° |
| C10 | N09 | H15 | 121.7° | 118.9° |
| C10 | C02 | O01 | 123.2° | 121.1° |
| C10 | C02 | N03 | 108.3° | 117.7° |
| C02 | C10 | H1 | 107.8° | 109.4° |
| N09 | C08 | O22 | 121.5° | 120.0° |
| N09 | C08 | C04 | 113.9° | 120.0° |
| C08 | N09 | H15 | 121.7° | 119.0° |
| O01 | C02 | N03 | 128.5° | 121.2° |
| C02 | N03 | C04 | 137.4° | 124.2° |
| C02 | N03 | C07 | 106.8° | 129.2° |
| O22 | C08 | C04 | 124.5° | 120.0° |
| C08 | C04 | N03 | 112.5° | 107.5° |
| C08 | C04 | C05 | 111.8° | 110.0° |
| C08 | C04 | H9 | 109.8° | 110.6° |
| C04 | N03 | C07 | 115.8° | 106.7° |
| N03 | C04 | C05 | 100.0° | 106.5° |
| N03 | C04 | H9 | 114.1° | 111.5° |
| N03 | C07 | C06 | 101.3° | 103.1° |
| N03 | C07 | H3 | 111.5° | 110.7° |
| N03 | C07 | H4 | 111.5° | 110.7° |
| C04 | C05 | C06 | 104.1° | 105.2° |
| C05 | C04 | H9 | 108.3° | 110.6° |
| C04 | C05 | H10 | 110.8° | 110.3° |
| C04 | C05 | H11 | 110.8° | 110.3° |
| C07 | C06 | C05 | 109.5° | 103.1° |
| C06 | C07 | H3 | 111.5° | 110.8° |
| C06 | C07 | H4 | 111.5° | 110.7° |
| C07 | C06 | H12 | 109.5° | 110.8° |
| C07 | C06 | H13 | 109.5° | 110.7° |
| C06 | C05 | H10 | 110.8° | 110.3° |
| C06 | C05 | H11 | 110.8° | 110.3° |
| C05 | C06 | H12 | 109.5° | 110.7° |
| C05 | C06 | H13 | 109.5° | 110.7° |
| H3 | C07 | H4 | 109.5° | 110.8° |
| H5 | C11 | H6 | 109.5° | 109.5° |
| H10 | C05 | H11 | 109.4° | 110.3° |
| H12 | C06 | H13 | 109.5° | 110.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F17 | C16 | C18 | C15 | 178.3° | 180.0° |
| F17 | C16 | C18 | C19 | 179.9° | 180.0° |
| F17 | C16 | C15 | N14 | 0.6° | 0.0° |
| F17 | C16 | C15 | C21 | 179.6° | 179.7° |
| F17 | C16 | C18 | H7 | 0.1° | 0.0° |
| C16 | C18 | C19 | H7 | 180.0° | 180.0° |
| C18 | C16 | C15 | N14 | 179.0° | 180.0° |
| C18 | C16 | C15 | C21 | 1.2° | 0.3° |
| C16 | C18 | C19 | C20 | 0.8° | 0.4° |
| C16 | C18 | C19 | H8 | 179.2° | 179.9° |
| C15 | C16 | C18 | C19 | 1.6° | 0.0° |
| C16 | C15 | N14 | C21 | 179.8° | 179.7° |
| C16 | C15 | N14 | C13 | 179.5° | 179.7° |
| C16 | C15 | C21 | C20 | 0.1° | 0.3° |
| C16 | C15 | C21 | C12 | 179.6° | 179.8° |
| C15 | C16 | C18 | H7 | 178.4° | 180.0° |
| C16 | C15 | N14 | H16 | 0.5° | 0.3° |
| C18 | C19 | C20 | H8 | 180.0° | 179.7° |
| C18 | C19 | C20 | C21 | 0.3° | 0.4° |
| C18 | C19 | C20 | H2 | 179.7° | 179.7° |
| C15 | N14 | C13 | H16 | 180.0° | 180.0° |
| N14 | C15 | C21 | C20 | 179.9° | 180.0° |
| N14 | C15 | C21 | C12 | 0.2° | 0.0° |
| C15 | N14 | C13 | C12 | 0.3° | 0.0° |
| C15 | N14 | C13 | H14 | 179.7° | 179.9° |
| C21 | C15 | N14 | C13 | 0.3° | 0.0° |
| C15 | C21 | C20 | C19 | 0.7° | 0.1° |
| C15 | C21 | C20 | C12 | 179.6° | 180.0° |
| C15 | C21 | C12 | C13 | 0.1° | 0.0° |
| C15 | C21 | C12 | C11 | 178.7° | 180.0° |
| C15 | C21 | C20 | H2 | 179.4° | 180.0° |
| C21 | C15 | N14 | H16 | 179.7° | 180.0° |
| N14 | C13 | C12 | C21 | 0.1° | 0.0° |
| N14 | C13 | C12 | H14 | 180.0° | 179.9° |
| N14 | C13 | C12 | C11 | 178.4° | 180.0° |
| C19 | C20 | C21 | H2 | 180.0° | 179.9° |
| C19 | C20 | C21 | C12 | 179.7° | 179.9° |
| C20 | C19 | C18 | H7 | 179.2° | 179.6° |
| C20 | C21 | C12 | C13 | 179.7° | 180.0° |
| C20 | C21 | C12 | C11 | 1.6° | 0.0° |
| C21 | C20 | C19 | H8 | 179.7° | 179.9° |
| C21 | C12 | C13 | C11 | 178.5° | 180.0° |
| C21 | C12 | C11 | C10 | 68.7° | 85.1° |
| C12 | C21 | C20 | H2 | 0.2° | 0.0° |
| C21 | C12 | C11 | H5 | 50.8° | 35.0° |
| C21 | C12 | C11 | H6 | 171.9° | 155.0° |
| C21 | C12 | C13 | H14 | 179.9° | 179.9° |
| C13 | C12 | C11 | C10 | 109.7° | 95.0° |
| C13 | C12 | C11 | H5 | 130.9° | 145.0° |
| C13 | C12 | C11 | H6 | 9.8° | 25.0° |
| C12 | C13 | N14 | H16 | 179.7° | 180.0° |
| C12 | C11 | C10 | H5 | 119.4° | 120.1° |
| C12 | C11 | C10 | H6 | 119.4° | 119.9° |
| C12 | C11 | C10 | N09 | 55.0° | 65.1° |
| C12 | C11 | C10 | C02 | 179.0° | 174.6° |
| C12 | C11 | C10 | H1 | 60.7° | 54.8° |
| C12 | C11 | H5 | H6 | 121.6° | 120.0° |
| C11 | C12 | C13 | H14 | 1.6° | 0.0° |
| C11 | C10 | N09 | C02 | 123.8° | 120.1° |
| C11 | C10 | N09 | H1 | 115.7° | 119.9° |
| C11 | C10 | C02 | H1 | 118.5° | 119.9° |
| C11 | C10 | N09 | C08 | 156.5° | 154.6° |
| C11 | C10 | C02 | O01 | 26.4° | 28.0° |
| C11 | C10 | C02 | N03 | 155.9° | 152.0° |
| C10 | C11 | H5 | H6 | 121.6° | 120.0° |
| C11 | C10 | N09 | H15 | 23.5° | 25.4° |
| N09 | C10 | C02 | H1 | 120.5° | 120.0° |
| C10 | N09 | C08 | H15 | 180.0° | 180.0° |
| N09 | C10 | C02 | O01 | 147.3° | 148.1° |
| N09 | C10 | C02 | N03 | 34.9° | 31.9° |
| C10 | N09 | C08 | O22 | 180.0° | 178.2° |
| C10 | N09 | C08 | C04 | 0.7° | 1.8° |
| N09 | C10 | C11 | H5 | 174.4° | 55.0° |
| N09 | C10 | C11 | H6 | 64.5° | 175.0° |
| C02 | C10 | N09 | C08 | 32.7° | 34.5° |
| C10 | C02 | O01 | N03 | 177.3° | 179.9° |
| C10 | C02 | N03 | C04 | 2.7° | 2.9° |
| C10 | C02 | N03 | C07 | 179.5° | 175.3° |
| C02 | C10 | C11 | H5 | 59.5° | 65.3° |
| C02 | C10 | C11 | H6 | 61.6° | 54.7° |
| C02 | C10 | N09 | H15 | 147.4° | 145.5° |
| N09 | C08 | O22 | C04 | 179.3° | 180.0° |
| N09 | C08 | C04 | N03 | 28.0° | 31.9° |
| N09 | C08 | C04 | C05 | 139.6° | 147.5° |
| C08 | N09 | C10 | H1 | 87.8° | 85.5° |
| N09 | C08 | C04 | H9 | 100.2° | 90.0° |
| O01 | C02 | N03 | C04 | 179.6° | 177.1° |
| O01 | C02 | N03 | C07 | 2.9° | 4.7° |
| O01 | C02 | C10 | H1 | 92.1° | 91.9° |
| C02 | N03 | C04 | C08 | 30.2° | 34.6° |
| C02 | N03 | C04 | C07 | 176.6° | 178.5° |
| C02 | N03 | C04 | C05 | 149.0° | 152.5° |
| C02 | N03 | C07 | C06 | 162.3° | 139.2° |
| N03 | C02 | C10 | H1 | 85.7° | 88.2° |
| C02 | N03 | C07 | H3 | 79.0° | 20.8° |
| C02 | N03 | C07 | H4 | 43.6° | 102.4° |
| C02 | N03 | C04 | H9 | 95.7° | 86.7° |
| O22 | C08 | C04 | N03 | 151.3° | 148.1° |
| O22 | C08 | C04 | C05 | 39.8° | 32.4° |
| O22 | C08 | C04 | H9 | 80.5° | 90.0° |
| O22 | C08 | N09 | H15 | 0.0° | 1.8° |
| C08 | C04 | N03 | C05 | 118.7° | 117.9° |
| C08 | C04 | N03 | H9 | 125.9° | 121.4° |
| C08 | C04 | N03 | C07 | 146.4° | 143.9° |
| C08 | C04 | C05 | H9 | 121.1° | 122.4° |
| C08 | C04 | C05 | C06 | 149.5° | 118.3° |
| C08 | C04 | C05 | H10 | 30.3° | 0.6° |
| C08 | C04 | C05 | H11 | 91.4° | 122.8° |
| C04 | C08 | N09 | H15 | 179.4° | 178.2° |
| N03 | C04 | C05 | H9 | 119.7° | 121.4° |
| C04 | N03 | C07 | C06 | 15.3° | 39.2° |
| N03 | C04 | C05 | C06 | 30.2° | 2.1° |
| C04 | N03 | C07 | H3 | 103.4° | 157.7° |
| C04 | N03 | C07 | H4 | 133.9° | 79.2° |
| N03 | C04 | C05 | H10 | 88.9° | 116.9° |
| N03 | C04 | C05 | H11 | 149.4° | 121.0° |
| C07 | N03 | C04 | C05 | 27.6° | 26.0° |
| N03 | C07 | C06 | H3 | 118.7° | 118.4° |
| N03 | C07 | C06 | H4 | 118.7° | 118.4° |
| N03 | C07 | C06 | C05 | 7.6° | 36.6° |
| N03 | C07 | H3 | H4 | 123.8° | 123.1° |
| C07 | N03 | C04 | H9 | 87.8° | 94.7° |
| N03 | C07 | C06 | H12 | 112.4° | 155.0° |
| N03 | C07 | C06 | H13 | 127.6° | 81.8° |
| C04 | C05 | C06 | C07 | 22.6° | 20.9° |
| C04 | C05 | C06 | H10 | 119.1° | 119.0° |
| C04 | C05 | C06 | H11 | 119.2° | 118.9° |
| C04 | C05 | H10 | H11 | 122.5° | 122.2° |
| C04 | C05 | C06 | H12 | 97.4° | 139.3° |
| C04 | C05 | C06 | H13 | 142.6° | 97.5° |
| C07 | C06 | C05 | H12 | 120.0° | 118.5° |
| C07 | C06 | C05 | H13 | 120.0° | 118.4° |
| C06 | C07 | H3 | H4 | 123.8° | 123.2° |
| C07 | C06 | C05 | H10 | 96.5° | 139.8° |
| C07 | C06 | C05 | H11 | 141.8° | 98.1° |
| C07 | C06 | H12 | H13 | 120.0° | 123.2° |
| C05 | C06 | C07 | H3 | 126.3° | 155.0° |
| C05 | C06 | C07 | H4 | 111.1° | 81.8° |
| C06 | C05 | C04 | H9 | 89.4° | 119.3° |
| C06 | C05 | H10 | H11 | 122.5° | 122.1° |
| C05 | C06 | H12 | H13 | 120.0° | 123.1° |
| H1 | C10 | C11 | H5 | 58.8° | 174.9° |
| H1 | C10 | C11 | H6 | 179.9° | 65.1° |
| H1 | C10 | N09 | H15 | 92.2° | 94.5° |
| H2 | C20 | C19 | H8 | 0.2° | 0.0° |
| H3 | C07 | C06 | H12 | 6.3° | 86.6° |
| H3 | C07 | C06 | H13 | 113.7° | 36.6° |
| H4 | C07 | C06 | H12 | 129.0° | 36.6° |
| H4 | C07 | C06 | H13 | 8.9° | 159.9° |
| H7 | C18 | C19 | H8 | 0.8° | 0.1° |
| H9 | C04 | C05 | H10 | 151.4° | 121.8° |
| H9 | C04 | C05 | H11 | 29.7° | 0.4° |
| H10 | C05 | C06 | H12 | 143.4° | 101.7° |
| H10 | C05 | C06 | H13 | 23.4° | 21.4° |
| H11 | C05 | C06 | H12 | 21.8° | 20.4° |
| H11 | C05 | C06 | H13 | 98.3° | 143.5° |
| H14 | C13 | N14 | H16 | 0.3° | 0.1° |
