2IV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C10 | C02 | sing | 1.51Å | 1.54Å | |
| C10 | N09 | sing | 1.46Å | 1.55Å | |
| C11 | C12 | sing | 1.51Å | 1.55Å | |
| C12 | C13 | doub | 1.34Å | 1.39Å | Aromatic |
| C12 | C21 | sing | 1.47Å | 1.42Å | Aromatic |
| C13 | N14 | sing | 1.37Å | 1.34Å | Aromatic |
| C02 | N03 | sing | 1.35Å | 1.37Å | |
| C02 | O01 | doub | 1.21Å | 1.20Å | |
| C04 | C05 | sing | 1.55Å | 1.67Å | |
| C04 | C08 | sing | 1.51Å | 1.54Å | |
| C04 | N03 | sing | 1.48Å | 1.26Å | |
| C05 | C06 | sing | 1.55Å | 1.55Å | |
| C06 | C07 | sing | 1.55Å | 1.40Å | |
| C08 | N09 | sing | 1.35Å | 1.59Å | |
| C08 | O22 | doub | 1.21Å | 1.21Å | |
| C15 | C16 | doub | 1.39Å | 1.43Å | Aromatic |
| C15 | C21 | sing | 1.41Å | 1.38Å | Aromatic |
| C15 | N14 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| C17 | C18 | doub | 1.39Å | 1.41Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.41Å | Aromatic |
| C19 | C21 | doub | 1.40Å | 1.42Å | Aromatic |
| C19 | F20 | sing | 1.35Å | 1.36Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.08Å | 1.08Å | |
| C04 | H5 | sing | 1.09Å | 1.10Å | |
| C05 | H6 | sing | 1.09Å | 1.10Å | |
| C05 | H7 | sing | 1.09Å | 1.10Å | |
| C06 | H8 | sing | 1.09Å | 1.10Å | |
| C06 | H9 | sing | 1.09Å | 1.10Å | |
| C07 | H10 | sing | 1.09Å | 1.10Å | |
| C07 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| C17 | H14 | sing | 1.08Å | 1.08Å | |
| C18 | H15 | sing | 1.08Å | 1.08Å | |
| N09 | H17 | sing | 0.97Å | 1.00Å | |
| N14 | H18 | sing | 0.97Å | 1.00Å | |
| C07 | N03 | sing | 1.46Å | 1.68Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C10 | C02 | 109.0° | 109.4° |
| C11 | C10 | N09 | 109.5° | 109.4° |
| C10 | C11 | C12 | 103.8° | 109.4° |
| C11 | C10 | H1 | 107.7° | 109.4° |
| C10 | C11 | H2 | 110.9° | 109.5° |
| C10 | C11 | H3 | 110.9° | 109.5° |
| C02 | C10 | N09 | 115.4° | 109.8° |
| C10 | C02 | N03 | 107.7° | 117.8° |
| C10 | C02 | O01 | 123.9° | 121.1° |
| C02 | C10 | H1 | 107.6° | 109.4° |
| C10 | N09 | C08 | 115.5° | 121.6° |
| N09 | C10 | H1 | 107.4° | 109.4° |
| C10 | N09 | H17 | 122.2° | 119.1° |
| C11 | C12 | C13 | 126.3° | 126.6° |
| C11 | C12 | C21 | 125.2° | 126.5° |
| C12 | C11 | H2 | 110.9° | 109.5° |
| C12 | C11 | H3 | 110.9° | 109.4° |
| C13 | C12 | C21 | 108.4° | 107.0° |
| C12 | C13 | N14 | 107.0° | 110.0° |
| C12 | C13 | H4 | 126.5° | 125.0° |
| C12 | C21 | C15 | 106.1° | 106.1° |
| C12 | C21 | C19 | 134.4° | 134.0° |
| C13 | N14 | C15 | 111.0° | 109.9° |
| N14 | C13 | H4 | 126.5° | 125.0° |
| C13 | N14 | H18 | 124.5° | 125.1° |
| N03 | C02 | O01 | 128.4° | 121.1° |
| C02 | N03 | C04 | 138.7° | 123.1° |
| C02 | N03 | C07 | 105.1° | 127.9° |
| C05 | C04 | C08 | 110.5° | 109.6° |
| C05 | C04 | N03 | 98.8° | 104.3° |
| C04 | C05 | C06 | 105.6° | 101.5° |
| C05 | C04 | H5 | 108.6° | 111.4° |
| C04 | C05 | H6 | 110.4° | 111.0° |
| C04 | C05 | H7 | 110.4° | 111.0° |
| C08 | C04 | N03 | 113.0° | 107.6° |
| C04 | C08 | N09 | 113.1° | 119.8° |
| C04 | C08 | O22 | 123.0° | 120.1° |
| C08 | C04 | H5 | 110.3° | 111.3° |
| N03 | C04 | H5 | 115.0° | 112.2° |
| C04 | N03 | C07 | 116.1° | 108.9° |
| C05 | C06 | C07 | 108.3° | 103.1° |
| C06 | C05 | H6 | 110.4° | 111.1° |
| C06 | C05 | H7 | 110.4° | 111.0° |
| C05 | C06 | H8 | 109.8° | 110.7° |
| C05 | C06 | H9 | 109.8° | 110.7° |
| C07 | C06 | H8 | 109.7° | 110.7° |
| C07 | C06 | H9 | 109.8° | 110.7° |
| C06 | C07 | H10 | 111.3° | 110.0° |
| C06 | C07 | H11 | 111.3° | 109.9° |
| C06 | C07 | N03 | 102.0° | 107.2° |
| N09 | C08 | O22 | 123.8° | 120.0° |
| C08 | N09 | H17 | 122.2° | 119.2° |
| C16 | C15 | C21 | 120.5° | 119.5° |
| C16 | C15 | N14 | 131.9° | 133.4° |
| C15 | C16 | C17 | 120.1° | 119.9° |
| C15 | C16 | H13 | 119.9° | 120.1° |
| C21 | C15 | N14 | 107.6° | 107.1° |
| C15 | C21 | C19 | 119.5° | 119.9° |
| C15 | N14 | H18 | 124.5° | 125.1° |
| C16 | C17 | C18 | 119.2° | 120.7° |
| C17 | C16 | H13 | 120.0° | 120.0° |
| C16 | C17 | H14 | 120.4° | 119.6° |
| C17 | C18 | C19 | 120.6° | 120.4° |
| C18 | C17 | H14 | 120.4° | 119.7° |
| C17 | C18 | H15 | 119.7° | 119.9° |
| C18 | C19 | C21 | 119.9° | 119.6° |
| C18 | C19 | F20 | 119.8° | 120.2° |
| C19 | C18 | H15 | 119.7° | 119.8° |
| C21 | C19 | F20 | 120.2° | 120.2° |
| H2 | C11 | H3 | 109.4° | 109.5° |
| H6 | C05 | H7 | 109.5° | 111.0° |
| H8 | C06 | H9 | 109.5° | 110.7° |
| H10 | C07 | H11 | 109.5° | 109.9° |
| H10 | C07 | N03 | 111.3° | 109.9° |
| H11 | C07 | N03 | 111.3° | 110.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C10 | C02 | N09 | 123.7° | 120.1° |
| C11 | C10 | C02 | H1 | 116.4° | 119.8° |
| C11 | C10 | N09 | H1 | 116.7° | 119.9° |
| C10 | C11 | C12 | H2 | 119.1° | 120.0° |
| C10 | C11 | C12 | H3 | 119.1° | 120.0° |
| C10 | C11 | C12 | C13 | 102.6° | 95.0° |
| C10 | C11 | C12 | C21 | 72.6° | 84.7° |
| C11 | C10 | C02 | N03 | 159.6° | 152.5° |
| C11 | C10 | C02 | O01 | 22.7° | 27.4° |
| C11 | C10 | N09 | C08 | 155.9° | 155.5° |
| C10 | C11 | H2 | H3 | 122.6° | 120.0° |
| C11 | C10 | N09 | H17 | 24.2° | 24.6° |
| C02 | C10 | N09 | H1 | 120.0° | 120.0° |
| C02 | C10 | C11 | C12 | 165.4° | 174.9° |
| C10 | C02 | N03 | O01 | 177.6° | 180.0° |
| C10 | C02 | N03 | C04 | 4.3° | 3.8° |
| C02 | C10 | N09 | C08 | 32.5° | 35.4° |
| C02 | C10 | C11 | H2 | 46.3° | 65.0° |
| C02 | C10 | C11 | H3 | 75.5° | 55.0° |
| C02 | C10 | N09 | H17 | 147.6° | 144.7° |
| C10 | C02 | N03 | C07 | 179.1° | 174.5° |
| N09 | C10 | C11 | C12 | 38.3° | 64.7° |
| N09 | C10 | C02 | N03 | 35.9° | 32.4° |
| N09 | C10 | C02 | O01 | 146.4° | 147.6° |
| C10 | N09 | C08 | C04 | 0.2° | 1.7° |
| C10 | N09 | C08 | H17 | 180.0° | 179.9° |
| C10 | N09 | C08 | O22 | 178.6° | 178.2° |
| N09 | C10 | C11 | H2 | 80.8° | 55.3° |
| N09 | C10 | C11 | H3 | 157.3° | 175.3° |
| C11 | C12 | C13 | C21 | 175.9° | 179.8° |
| C11 | C12 | C13 | N14 | 177.5° | 180.0° |
| C11 | C12 | C21 | C15 | 177.9° | 180.0° |
| C11 | C12 | C21 | C19 | 3.3° | 0.0° |
| C12 | C11 | C10 | H1 | 78.2° | 55.1° |
| C12 | C11 | H2 | H3 | 122.6° | 120.0° |
| C11 | C12 | C13 | H4 | 2.5° | 0.0° |
| C12 | C13 | N14 | H4 | 180.0° | 180.0° |
| C13 | C12 | C21 | C15 | 2.0° | 0.2° |
| C12 | C13 | N14 | C15 | 0.7° | 0.2° |
| C13 | C12 | C21 | C19 | 179.2° | 179.8° |
| C13 | C12 | C11 | H2 | 16.5° | 145.0° |
| C13 | C12 | C11 | H3 | 138.3° | 25.0° |
| C12 | C13 | N14 | H18 | 179.3° | 179.9° |
| C21 | C12 | C13 | N14 | 1.7° | 0.2° |
| C12 | C21 | C15 | C16 | 179.7° | 180.0° |
| C12 | C21 | C15 | C19 | 179.1° | 180.0° |
| C12 | C21 | C15 | N14 | 1.5° | 0.1° |
| C12 | C21 | C19 | C18 | 178.0° | 180.0° |
| C12 | C21 | C19 | F20 | 0.3° | 0.0° |
| C21 | C12 | C11 | H2 | 168.3° | 35.3° |
| C21 | C12 | C11 | H3 | 46.5° | 155.3° |
| C21 | C12 | C13 | H4 | 178.4° | 179.8° |
| C13 | N14 | C15 | C16 | 179.1° | 179.8° |
| C13 | N14 | C15 | C21 | 0.5° | 0.0° |
| C13 | N14 | C15 | H18 | 180.0° | 179.8° |
| C02 | N03 | C04 | C05 | 146.6° | 152.8° |
| C02 | N03 | C04 | C08 | 29.8° | 36.4° |
| C02 | N03 | C04 | C07 | 174.5° | 178.5° |
| C02 | N03 | C07 | C06 | 159.1° | 175.7° |
| N03 | C02 | C10 | H1 | 84.0° | 87.6° |
| C02 | N03 | C04 | H5 | 98.0° | 86.4° |
| C02 | N03 | C07 | H10 | 40.3° | 56.2° |
| C02 | N03 | C07 | H11 | 82.1° | 64.9° |
| O01 | C02 | N03 | C04 | 178.1° | 176.3° |
| O01 | C02 | C10 | H1 | 93.8° | 92.4° |
| O01 | C02 | N03 | C07 | 3.3° | 5.5° |
| C05 | C04 | C08 | N03 | 109.6° | 112.9° |
| C05 | C04 | C08 | H5 | 120.1° | 123.8° |
| C05 | C04 | N03 | H5 | 115.4° | 120.8° |
| C04 | C05 | C06 | H6 | 119.4° | 118.0° |
| C04 | C05 | C06 | H7 | 119.4° | 118.0° |
| C04 | C05 | C06 | C07 | 20.9° | 35.5° |
| C05 | C04 | C08 | N09 | 138.1° | 146.3° |
| C05 | C04 | C08 | O22 | 43.5° | 33.7° |
| C04 | C05 | H6 | H7 | 121.8° | 123.9° |
| C04 | C05 | C06 | H8 | 140.7° | 153.8° |
| C04 | C05 | C06 | H9 | 98.9° | 83.0° |
| C05 | C04 | N03 | C07 | 27.9° | 25.8° |
| C08 | C04 | N03 | H5 | 127.8° | 122.8° |
| C08 | C04 | C05 | C06 | 148.5° | 152.8° |
| C04 | C08 | N09 | O22 | 178.4° | 179.9° |
| C08 | C04 | C05 | H6 | 29.1° | 34.7° |
| C08 | C04 | C05 | H7 | 92.1° | 89.2° |
| C04 | C08 | N09 | H17 | 179.7° | 178.4° |
| C08 | C04 | N03 | C07 | 144.6° | 142.1° |
| N03 | C04 | C05 | C06 | 29.8° | 37.8° |
| C04 | N03 | C07 | C06 | 17.1° | 2.8° |
| N03 | C04 | C08 | N09 | 28.4° | 33.4° |
| N03 | C04 | C08 | O22 | 153.2° | 146.6° |
| N03 | C04 | C05 | H6 | 89.6° | 80.3° |
| N03 | C04 | C05 | H7 | 149.2° | 155.8° |
| C04 | N03 | C07 | H10 | 135.9° | 122.2° |
| C04 | N03 | C07 | H11 | 101.7° | 116.7° |
| C05 | C06 | C07 | H8 | 119.8° | 118.4° |
| C05 | C06 | C07 | H9 | 119.8° | 118.4° |
| C06 | C05 | C04 | H5 | 90.4° | 83.5° |
| C06 | C05 | H6 | H7 | 121.8° | 124.0° |
| C05 | C06 | H8 | H9 | 120.5° | 123.2° |
| C05 | C06 | C07 | H10 | 113.0° | 98.3° |
| C05 | C06 | C07 | H11 | 124.5° | 140.7° |
| C05 | C06 | C07 | N03 | 5.8° | 21.1° |
| C07 | C06 | C05 | H6 | 98.5° | 82.6° |
| C07 | C06 | C05 | H7 | 140.3° | 153.4° |
| C07 | C06 | H8 | H9 | 120.5° | 123.2° |
| C06 | C07 | H10 | H11 | 123.5° | 121.0° |
| C06 | C07 | H10 | N03 | 113.0° | 117.7° |
| C06 | C07 | H11 | N03 | 113.0° | 117.8° |
| C08 | N09 | C10 | H1 | 87.5° | 84.6° |
| N09 | C08 | C04 | H5 | 101.8° | 89.9° |
| O22 | C08 | C04 | H5 | 76.6° | 90.0° |
| O22 | C08 | N09 | H17 | 1.3° | 1.7° |
| C16 | C15 | C21 | N14 | 178.8° | 179.8° |
| C15 | C16 | C17 | H13 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.2° | 0.0° |
| C16 | C15 | C21 | C19 | 0.7° | 0.0° |
| C15 | C16 | C17 | H14 | 179.8° | 180.0° |
| C16 | C15 | N14 | H18 | 0.9° | 0.0° |
| C21 | C15 | C16 | C17 | 1.2° | 0.0° |
| C15 | C21 | C19 | C18 | 0.8° | 0.0° |
| C15 | C21 | C19 | F20 | 178.5° | 180.0° |
| C21 | C15 | C16 | H13 | 178.8° | 180.0° |
| C21 | C15 | N14 | H18 | 179.5° | 179.8° |
| N14 | C15 | C16 | C17 | 179.6° | 179.8° |
| N14 | C15 | C21 | C19 | 179.4° | 179.9° |
| C15 | N14 | C13 | H4 | 179.3° | 179.9° |
| N14 | C15 | C16 | H13 | 0.4° | 0.2° |
| C16 | C17 | C18 | H14 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 1.2° | 0.0° |
| C16 | C17 | C18 | H15 | 178.8° | 179.9° |
| C17 | C18 | C19 | H15 | 180.0° | 179.9° |
| C17 | C18 | C19 | C21 | 1.7° | 0.0° |
| C17 | C18 | C19 | F20 | 179.4° | 180.0° |
| C18 | C17 | C16 | H13 | 179.8° | 180.0° |
| C18 | C19 | C21 | F20 | 177.7° | 180.0° |
| C19 | C18 | C17 | H14 | 178.8° | 180.0° |
| C21 | C19 | C18 | H15 | 178.3° | 180.0° |
| F20 | C19 | C18 | H15 | 0.6° | 0.1° |
| H1 | C10 | C11 | H2 | 162.7° | 175.2° |
| H1 | C10 | C11 | H3 | 40.9° | 64.8° |
| H1 | C10 | N09 | H17 | 92.5° | 95.3° |
| H4 | C13 | N14 | H18 | 0.7° | 0.1° |
| H5 | C04 | C05 | H6 | 150.2° | 158.4° |
| H5 | C04 | C05 | H7 | 29.0° | 34.5° |
| H5 | C04 | N03 | C07 | 87.5° | 95.0° |
| H6 | C05 | C06 | H8 | 21.3° | 35.8° |
| H6 | C05 | C06 | H9 | 141.7° | 159.0° |
| H7 | C05 | C06 | H8 | 99.9° | 88.2° |
| H7 | C05 | C06 | H9 | 20.5° | 35.0° |
| H8 | C06 | C07 | H10 | 6.8° | 20.1° |
| H8 | C06 | C07 | H11 | 115.6° | 101.0° |
| H8 | C06 | C07 | N03 | 125.6° | 139.5° |
| H9 | C06 | C07 | H10 | 127.1° | 143.3° |
| H9 | C06 | C07 | H11 | 4.7° | 22.3° |
| H9 | C06 | C07 | N03 | 114.1° | 97.3° |
| H10 | C07 | H11 | N03 | 123.5° | 121.1° |
| H13 | C16 | C17 | H14 | 0.2° | 0.0° |
| H14 | C17 | C18 | H15 | 1.2° | 0.0° |
