5VE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C26 | C27 | doub | 1.38Å | 1.37Å | Aromatic |
| C26 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C27 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
| N03 | C04 | sing | 1.46Å | 1.45Å | |
| N03 | C02 | sing | 1.37Å | 1.44Å | |
| CL25 | C24 | sing | 1.74Å | 1.75Å | |
| N28 | C02 | doub | 1.30Å | 1.34Å | |
| C24 | C22 | doub | 1.39Å | 1.40Å | Aromatic |
| C04 | C05 | sing | 1.53Å | 1.58Å | |
| C02 | N01 | sing | 1.37Å | 1.30Å | |
| C06 | C05 | sing | 1.54Å | 1.49Å | |
| C06 | C07 | sing | 1.51Å | 1.55Å | |
| C05 | C13 | sing | 1.54Å | 1.49Å | |
| C20 | N19 | sing | 1.40Å | 1.44Å | |
| C20 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
| N19 | C17 | sing | 1.35Å | 1.39Å | |
| C17 | O18 | doub | 1.21Å | 1.22Å | |
| C17 | C15 | sing | 1.49Å | 1.55Å | |
| O16 | C15 | doub | 1.21Å | 1.24Å | |
| C22 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C22 | F23 | sing | 1.35Å | 1.36Å | |
| C15 | N14 | sing | 1.35Å | 1.45Å | |
| N14 | C13 | sing | 1.47Å | 1.39Å | |
| C13 | C12 | sing | 1.51Å | 1.53Å | |
| C07 | C08 | doub | 1.38Å | 1.41Å | Aromatic |
| C07 | C12 | sing | 1.38Å | 1.43Å | Aromatic |
| C08 | C09 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C09 | C10 | doub | 1.38Å | 1.42Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.42Å | Aromatic |
| C10 | C00 | sing | 1.51Å | 1.52Å | |
| C00 | N | sing | 1.47Å | 1.48Å | |
| N | C | sing | 1.47Å | 1.46Å | |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C21 | H2 | sing | 1.08Å | 1.08Å | |
| C26 | H3 | sing | 1.08Å | 1.08Å | |
| N | H4 | sing | 1.01Å | 1.00Å | |
| C | H6 | sing | 1.09Å | 1.10Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C00 | H9 | sing | 1.09Å | 1.10Å | |
| C00 | H10 | sing | 1.09Å | 1.10Å | |
| N01 | H11 | sing | 0.97Å | 1.00Å | |
| N01 | H12 | sing | 0.97Å | 1.00Å | |
| N03 | H13 | sing | 0.97Å | 1.00Å | |
| C04 | H14 | sing | 1.09Å | 1.10Å | |
| C04 | H15 | sing | 1.09Å | 1.10Å | |
| C05 | H16 | sing | 1.09Å | 1.10Å | |
| C06 | H17 | sing | 1.09Å | 1.10Å | |
| C06 | H18 | sing | 1.09Å | 1.10Å | |
| C08 | H19 | sing | 1.08Å | 1.08Å | |
| C09 | H20 | sing | 1.08Å | 1.08Å | |
| C11 | H21 | sing | 1.08Å | 1.08Å | |
| N14 | H22 | sing | 0.97Å | 1.00Å | |
| N19 | H23 | sing | 0.97Å | 1.00Å | |
| C27 | H24 | sing | 1.08Å | 1.08Å | |
| N28 | H25 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C27 | C26 | C24 | 119.6° | 120.1° |
| C26 | C27 | C20 | 120.7° | 120.0° |
| C27 | C26 | H3 | 120.2° | 120.0° |
| C26 | C27 | H24 | 119.6° | 120.0° |
| C26 | C24 | CL25 | 118.6° | 120.0° |
| C26 | C24 | C22 | 120.3° | 120.1° |
| C24 | C26 | H3 | 120.2° | 119.9° |
| C27 | C20 | N19 | 116.4° | 120.1° |
| C27 | C20 | C21 | 119.9° | 119.8° |
| C20 | C27 | H24 | 119.7° | 120.0° |
| C04 | N03 | C02 | 120.2° | 120.1° |
| N03 | C04 | C05 | 111.8° | 109.5° |
| C04 | N03 | H13 | 119.9° | 120.0° |
| N03 | C04 | H14 | 108.9° | 109.5° |
| N03 | C04 | H15 | 108.9° | 109.4° |
| N03 | C02 | N28 | 120.3° | 119.9° |
| N03 | C02 | N01 | 119.6° | 120.0° |
| C02 | N03 | H13 | 119.9° | 120.0° |
| CL25 | C24 | C22 | 121.1° | 120.0° |
| N28 | C02 | N01 | 120.1° | 120.0° |
| C02 | N28 | H25 | 112.0° | 120.0° |
| C24 | C22 | C21 | 120.1° | 120.0° |
| C24 | C22 | F23 | 120.1° | 120.0° |
| C04 | C05 | C06 | 122.3° | 110.8° |
| C04 | C05 | C13 | 124.7° | 110.8° |
| C05 | C04 | H14 | 108.9° | 109.4° |
| C05 | C04 | H15 | 108.9° | 109.5° |
| C04 | C05 | H16 | 100.6° | 110.7° |
| C02 | N01 | H11 | 120.0° | 120.0° |
| C02 | N01 | H12 | 120.0° | 120.0° |
| C05 | C06 | C07 | 103.6° | 105.2° |
| C06 | C05 | C13 | 102.0° | 102.4° |
| C06 | C05 | H16 | 101.2° | 111.0° |
| C05 | C06 | H17 | 110.9° | 110.3° |
| C05 | C06 | H18 | 110.9° | 110.3° |
| C06 | C07 | C08 | 132.6° | 130.4° |
| C06 | C07 | C12 | 105.8° | 109.8° |
| C07 | C06 | H17 | 110.9° | 110.3° |
| C07 | C06 | H18 | 110.9° | 110.4° |
| C05 | C13 | N14 | 121.4° | 110.4° |
| C05 | C13 | C12 | 99.6° | 105.1° |
| C05 | C13 | H1 | 104.0° | 110.3° |
| C13 | C05 | H16 | 101.3° | 110.8° |
| N19 | C20 | C21 | 123.7° | 120.1° |
| C20 | N19 | C17 | 122.6° | 120.0° |
| C20 | N19 | H23 | 118.7° | 120.0° |
| C20 | C21 | C22 | 119.6° | 120.0° |
| C20 | C21 | H2 | 120.2° | 120.0° |
| N19 | C17 | O18 | 120.4° | 120.0° |
| N19 | C17 | C15 | 120.9° | 120.0° |
| C17 | N19 | H23 | 118.7° | 120.0° |
| O18 | C17 | C15 | 118.7° | 120.0° |
| C17 | C15 | O16 | 121.2° | 120.0° |
| C17 | C15 | N14 | 117.8° | 120.0° |
| O16 | C15 | N14 | 121.0° | 120.0° |
| C21 | C22 | F23 | 119.8° | 120.0° |
| C22 | C21 | H2 | 120.2° | 120.0° |
| C15 | N14 | C13 | 122.8° | 120.0° |
| C15 | N14 | H22 | 118.6° | 120.0° |
| N14 | C13 | C12 | 120.8° | 110.3° |
| N14 | C13 | H1 | 105.1° | 110.3° |
| C13 | N14 | H22 | 118.6° | 120.0° |
| C13 | C12 | C07 | 105.1° | 109.8° |
| C13 | C12 | C11 | 133.4° | 130.4° |
| C12 | C13 | H1 | 103.6° | 110.3° |
| C08 | C07 | C12 | 120.0° | 119.9° |
| C07 | C08 | C09 | 119.4° | 120.2° |
| C07 | C08 | H19 | 120.3° | 119.9° |
| C07 | C12 | C11 | 120.8° | 119.8° |
| C08 | C09 | C10 | 120.2° | 119.9° |
| C09 | C08 | H19 | 120.3° | 119.8° |
| C08 | C09 | H20 | 119.9° | 120.1° |
| C12 | C11 | C10 | 119.2° | 120.2° |
| C12 | C11 | H21 | 120.4° | 119.9° |
| C09 | C10 | C11 | 120.4° | 120.0° |
| C09 | C10 | C00 | 120.3° | 120.0° |
| C10 | C09 | H20 | 119.9° | 120.0° |
| C11 | C10 | C00 | 119.3° | 120.0° |
| C10 | C11 | H21 | 120.4° | 119.9° |
| C10 | C00 | N | 110.0° | 109.5° |
| C10 | C00 | H9 | 109.4° | 109.5° |
| C10 | C00 | H10 | 109.4° | 109.4° |
| C00 | N | C | 109.3° | 111.0° |
| C00 | N | H4 | 109.5° | 111.0° |
| N | C00 | H9 | 109.3° | 109.5° |
| N | C00 | H10 | 109.3° | 109.5° |
| C | N | H4 | 109.5° | 111.0° |
| N | C | H6 | 109.5° | 109.5° |
| N | C | H7 | 109.5° | 109.5° |
| N | C | H8 | 109.5° | 109.5° |
| H6 | C | H7 | 109.5° | 109.5° |
| H6 | C | H8 | 109.4° | 109.5° |
| H7 | C | H8 | 109.5° | 109.4° |
| H9 | C00 | H10 | 109.4° | 109.4° |
| H11 | N01 | H12 | 120.0° | 120.0° |
| H14 | C04 | H15 | 109.4° | 109.5° |
| H17 | C06 | H18 | 109.5° | 110.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C27 | C26 | C24 | H3 | 180.0° | 179.6° |
| C26 | C27 | C20 | H24 | 180.0° | 179.5° |
| C27 | C26 | C24 | CL25 | 179.9° | 179.7° |
| C27 | C26 | C24 | C22 | 0.0° | 0.2° |
| C26 | C27 | C20 | N19 | 179.5° | 179.8° |
| C26 | C27 | C20 | C21 | 0.7° | 0.5° |
| C24 | C26 | C27 | C20 | 0.4° | 0.5° |
| C26 | C24 | CL25 | C22 | 179.9° | 179.9° |
| C26 | C24 | C22 | C21 | 0.1° | 0.1° |
| C26 | C24 | C22 | F23 | 179.9° | 179.9° |
| C24 | C26 | C27 | H24 | 179.6° | 180.0° |
| C27 | C20 | N19 | C21 | 178.7° | 179.7° |
| C27 | C20 | N19 | C17 | 132.5° | 144.6° |
| C27 | C20 | C21 | C22 | 0.6° | 0.3° |
| C27 | C20 | C21 | H2 | 179.4° | 179.7° |
| C20 | C27 | C26 | H3 | 179.5° | 179.9° |
| C27 | C20 | N19 | H23 | 47.4° | 35.4° |
| C04 | N03 | C02 | H13 | 180.0° | 180.0° |
| C04 | N03 | C02 | N28 | 179.9° | 0.0° |
| N03 | C04 | C05 | H14 | 120.4° | 120.0° |
| N03 | C04 | C05 | H15 | 120.4° | 120.0° |
| C04 | N03 | C02 | N01 | 0.2° | 180.0° |
| N03 | C04 | C05 | C06 | 145.7° | 72.1° |
| N03 | C04 | C05 | C13 | 76.7° | 175.0° |
| N03 | C04 | H14 | H15 | 118.9° | 119.9° |
| N03 | C04 | C05 | H16 | 35.1° | 51.6° |
| N03 | C02 | N28 | N01 | 179.9° | 180.0° |
| C02 | N03 | C04 | C05 | 123.1° | 180.0° |
| N03 | C02 | N01 | H11 | 179.9° | 0.0° |
| N03 | C02 | N01 | H12 | 0.1° | 180.0° |
| C02 | N03 | C04 | H14 | 116.5° | 60.0° |
| C02 | N03 | C04 | H15 | 2.8° | 60.0° |
| N03 | C02 | N28 | H25 | 179.9° | 180.0° |
| CL25 | C24 | C22 | C21 | 180.0° | 180.0° |
| CL25 | C24 | C22 | F23 | 0.2° | 0.0° |
| CL25 | C24 | C26 | H3 | 0.1° | 0.1° |
| N28 | C02 | N01 | H11 | 0.0° | 179.9° |
| N28 | C02 | N01 | H12 | 180.0° | 0.0° |
| N28 | C02 | N03 | H13 | 0.1° | 179.9° |
| C24 | C22 | C21 | C20 | 0.2° | 0.0° |
| C24 | C22 | C21 | F23 | 179.8° | 180.0° |
| C24 | C22 | C21 | H2 | 179.8° | 180.0° |
| C22 | C24 | C26 | H3 | 180.0° | 179.8° |
| C04 | C05 | C06 | C13 | 145.5° | 118.2° |
| C04 | C05 | C06 | H16 | 110.3° | 123.5° |
| C04 | C05 | C06 | C07 | 109.9° | 91.9° |
| C04 | C05 | C13 | H16 | 111.5° | 123.3° |
| C04 | C05 | C13 | N14 | 128.0° | 149.1° |
| C04 | C05 | C13 | C12 | 96.6° | 91.9° |
| C04 | C05 | C13 | H1 | 10.2° | 27.0° |
| C05 | C04 | N03 | H13 | 56.9° | 0.0° |
| C05 | C04 | H14 | H15 | 119.0° | 120.0° |
| C04 | C05 | C06 | H17 | 131.0° | 149.2° |
| C04 | C05 | C06 | H18 | 9.2° | 27.1° |
| C02 | N01 | H11 | H12 | 180.0° | 179.9° |
| N01 | C02 | N03 | H13 | 179.8° | 0.0° |
| N01 | C02 | N28 | H25 | 0.0° | 0.0° |
| C05 | C06 | C07 | H17 | 119.1° | 118.9° |
| C05 | C06 | C07 | H18 | 119.0° | 119.0° |
| C06 | C05 | C13 | H16 | 104.2° | 118.5° |
| C06 | C05 | C13 | N14 | 87.6° | 92.6° |
| C06 | C05 | C13 | C12 | 47.8° | 26.4° |
| C05 | C06 | C07 | C08 | 156.5° | 163.1° |
| C05 | C06 | C07 | C12 | 8.7° | 17.1° |
| C06 | C05 | C13 | H1 | 154.5° | 145.3° |
| C06 | C05 | C04 | H14 | 25.4° | 48.0° |
| C06 | C05 | C04 | H15 | 93.9° | 167.9° |
| C05 | C06 | H17 | H18 | 122.7° | 122.1° |
| C07 | C06 | C05 | C13 | 35.6° | 26.3° |
| C06 | C07 | C12 | C13 | 21.1° | 0.1° |
| C06 | C07 | C08 | C12 | 163.5° | 179.8° |
| C06 | C07 | C08 | C09 | 163.6° | 179.9° |
| C06 | C07 | C12 | C11 | 167.4° | 180.0° |
| C07 | C06 | C05 | H16 | 139.8° | 144.6° |
| C07 | C06 | H17 | H18 | 122.7° | 122.2° |
| C06 | C07 | C08 | H19 | 16.4° | 0.1° |
| C05 | C13 | N14 | C15 | 86.0° | 157.8° |
| C05 | C13 | N14 | C12 | 126.3° | 115.8° |
| C05 | C13 | N14 | H1 | 117.3° | 122.1° |
| C05 | C13 | C12 | H1 | 107.1° | 118.9° |
| C05 | C13 | C12 | C07 | 43.2° | 17.2° |
| C05 | C13 | C12 | C11 | 146.9° | 162.9° |
| C13 | C05 | C04 | H14 | 163.0° | 65.0° |
| C13 | C05 | C04 | H15 | 43.7° | 55.0° |
| C13 | C05 | C06 | H17 | 83.5° | 92.6° |
| C13 | C05 | C06 | H18 | 154.6° | 145.3° |
| C05 | C13 | N14 | H22 | 94.0° | 22.3° |
| C20 | N19 | C17 | H23 | 180.0° | 180.0° |
| C20 | N19 | C17 | O18 | 2.1° | 4.7° |
| C20 | N19 | C17 | C15 | 178.4° | 175.4° |
| N19 | C20 | C21 | C22 | 179.2° | 180.0° |
| N19 | C20 | C21 | H2 | 0.8° | 0.0° |
| N19 | C20 | C27 | H24 | 0.5° | 0.3° |
| C21 | C20 | N19 | C17 | 46.2° | 35.1° |
| C20 | C21 | C22 | H2 | 180.0° | 180.0° |
| C20 | C21 | C22 | F23 | 179.6° | 180.0° |
| C21 | C20 | N19 | H23 | 133.9° | 144.9° |
| C21 | C20 | C27 | H24 | 179.3° | 179.9° |
| N19 | C17 | O18 | C15 | 179.5° | 179.9° |
| N19 | C17 | C15 | O16 | 0.4° | 0.0° |
| N19 | C17 | C15 | N14 | 179.3° | 180.0° |
| O18 | C17 | C15 | O16 | 179.8° | 180.0° |
| O18 | C17 | C15 | N14 | 0.2° | 0.1° |
| O18 | C17 | N19 | H23 | 177.9° | 175.4° |
| C17 | C15 | O16 | N14 | 179.6° | 180.0° |
| C17 | C15 | N14 | C13 | 179.5° | 180.0° |
| C17 | C15 | N14 | H22 | 0.6° | 0.0° |
| C15 | C17 | N19 | H23 | 1.5° | 4.6° |
| O16 | C15 | N14 | C13 | 0.9° | 0.0° |
| O16 | C15 | N14 | H22 | 179.1° | 180.0° |
| F23 | C22 | C21 | H2 | 0.4° | 0.0° |
| C15 | N14 | C13 | H22 | 180.0° | 179.9° |
| C15 | N14 | C13 | C12 | 147.7° | 86.4° |
| C15 | N14 | C13 | H1 | 31.3° | 35.7° |
| N14 | C13 | C12 | H1 | 117.2° | 122.1° |
| N14 | C13 | C12 | C07 | 92.6° | 101.8° |
| N14 | C13 | C12 | C11 | 77.3° | 78.1° |
| N14 | C13 | C05 | H16 | 16.6° | 25.8° |
| C13 | C12 | C07 | C08 | 171.4° | 179.7° |
| C13 | C12 | C07 | C11 | 171.5° | 179.9° |
| C13 | C12 | C11 | C10 | 168.6° | 179.9° |
| C12 | C13 | C05 | H16 | 151.9° | 144.8° |
| C13 | C12 | C11 | H21 | 11.4° | 0.1° |
| C12 | C13 | N14 | H22 | 32.3° | 93.5° |
| C07 | C08 | C09 | H19 | 180.0° | 179.8° |
| C08 | C07 | C12 | C11 | 0.0° | 0.1° |
| C07 | C08 | C09 | C10 | 0.1° | 0.1° |
| C08 | C07 | C06 | H17 | 84.4° | 78.0° |
| C08 | C07 | C06 | H18 | 37.5° | 44.1° |
| C07 | C08 | C09 | H20 | 179.9° | 180.0° |
| C12 | C07 | C08 | C09 | 0.1° | 0.1° |
| C07 | C12 | C11 | C10 | 0.1° | 0.0° |
| C07 | C12 | C13 | H1 | 150.3° | 136.1° |
| C12 | C07 | C06 | H17 | 110.4° | 101.8° |
| C12 | C07 | C06 | H18 | 127.7° | 136.1° |
| C12 | C07 | C08 | H19 | 179.9° | 179.7° |
| C07 | C12 | C11 | H21 | 180.0° | 180.0° |
| C08 | C09 | C10 | H20 | 180.0° | 180.0° |
| C08 | C09 | C10 | C11 | 0.1° | 0.3° |
| C08 | C09 | C10 | C00 | 180.0° | 180.0° |
| C12 | C11 | C10 | C09 | 0.0° | 0.3° |
| C12 | C11 | C10 | H21 | 180.0° | 180.0° |
| C12 | C11 | C10 | C00 | 179.9° | 180.0° |
| C11 | C12 | C13 | H1 | 39.8° | 44.0° |
| C09 | C10 | C11 | C00 | 179.9° | 179.7° |
| C09 | C10 | C00 | N | 54.2° | 90.0° |
| C09 | C10 | C00 | H9 | 65.8° | 150.0° |
| C09 | C10 | C00 | H10 | 174.3° | 30.1° |
| C10 | C09 | C08 | H19 | 179.9° | 179.9° |
| C09 | C10 | C11 | H21 | 180.0° | 179.8° |
| C11 | C10 | C00 | N | 125.7° | 90.3° |
| C11 | C10 | C00 | H9 | 114.3° | 29.8° |
| C11 | C10 | C00 | H10 | 5.6° | 149.7° |
| C11 | C10 | C09 | H20 | 179.9° | 179.8° |
| C10 | C00 | N | H9 | 120.1° | 120.1° |
| C10 | C00 | N | H10 | 120.1° | 120.0° |
| C10 | C00 | N | C | 176.4° | 180.0° |
| C10 | C00 | N | H4 | 63.6° | 56.0° |
| C10 | C00 | H9 | H10 | 119.8° | 119.9° |
| C00 | C10 | C09 | H20 | 0.0° | 0.0° |
| C00 | C10 | C11 | H21 | 0.1° | 0.0° |
| C00 | N | C | H4 | 120.0° | 124.0° |
| C00 | N | C | H6 | 180.0° | 60.0° |
| C00 | N | C | H7 | 60.0° | 60.1° |
| C00 | N | C | H8 | 60.0° | 180.0° |
| N | C00 | H9 | H10 | 119.7° | 120.0° |
| N | C | H6 | H7 | 120.0° | 120.0° |
| N | C | H6 | H8 | 120.0° | 120.0° |
| N | C | H7 | H8 | 120.0° | 120.0° |
| C | N | C00 | H9 | 56.3° | 59.9° |
| C | N | C00 | H10 | 63.4° | 60.0° |
| H1 | C13 | C05 | H16 | 101.3° | 96.3° |
| H1 | C13 | N14 | H22 | 148.7° | 144.4° |
| H3 | C26 | C27 | H24 | 0.5° | 0.4° |
| H4 | N | C | H6 | 60.0° | 176.0° |
| H4 | N | C | H7 | 180.0° | 63.9° |
| H4 | N | C | H8 | 60.0° | 56.0° |
| H4 | N | C00 | H9 | 176.3° | 176.1° |
| H4 | N | C00 | H10 | 56.5° | 64.0° |
| H6 | C | H7 | H8 | 120.0° | 120.0° |
| H13 | N03 | C04 | H14 | 63.5° | 120.0° |
| H13 | N03 | C04 | H15 | 177.2° | 120.1° |
| H14 | C04 | C05 | H16 | 85.2° | 171.6° |
| H15 | C04 | C05 | H16 | 155.5° | 68.4° |
| H16 | C05 | C06 | H17 | 20.7° | 25.7° |
| H16 | C05 | C06 | H18 | 101.1° | 96.4° |
| H19 | C08 | C09 | H20 | 0.1° | 0.2° |
