63A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C23 | N24 | sing | 1.37Å | 1.38Å | Aromatic |
| C23 | C22 | doub | 1.34Å | 1.39Å | Aromatic |
| N24 | C20 | sing | 1.37Å | 1.37Å | Aromatic |
| C22 | C21 | sing | 1.46Å | 1.42Å | Aromatic |
| C20 | C21 | doub | 1.41Å | 1.41Å | Aromatic |
| C20 | N19 | sing | 1.33Å | 1.37Å | Aromatic |
| C21 | C16 | sing | 1.40Å | 1.41Å | Aromatic |
| N19 | C18 | doub | 1.32Å | 1.37Å | Aromatic |
| C16 | O15 | sing | 1.35Å | 1.39Å | |
| C16 | N17 | doub | 1.33Å | 1.37Å | Aromatic |
| C18 | N17 | sing | 1.33Å | 1.37Å | Aromatic |
| C18 | N25 | sing | 1.39Å | 1.42Å | |
| O15 | C14 | sing | 1.43Å | 1.45Å | |
| N25 | C26 | sing | 1.41Å | 1.37Å | |
| F7 | C6 | sing | 1.40Å | 1.35Å | |
| C26 | C27 | doub | 1.36Å | 1.38Å | Aromatic |
| C26 | C30 | sing | 1.40Å | 1.42Å | Aromatic |
| C27 | N28 | sing | 1.36Å | 1.36Å | Aromatic |
| C14 | C1 | sing | 1.53Å | 1.53Å | |
| C30 | N29 | doub | 1.31Å | 1.33Å | Aromatic |
| C1 | C5 | sing | 1.54Å | 1.54Å | |
| C1 | C2 | sing | 1.55Å | 1.53Å | |
| C6 | C5 | sing | 1.53Å | 1.55Å | |
| C6 | F9 | sing | 1.40Å | 1.35Å | |
| C6 | F8 | sing | 1.40Å | 1.35Å | |
| N28 | N29 | sing | 1.40Å | 1.34Å | Aromatic |
| N28 | C31 | sing | 1.46Å | 1.44Å | |
| C5 | C4 | sing | 1.54Å | 1.54Å | |
| C2 | N3 | sing | 1.48Å | 1.45Å | |
| C4 | N3 | sing | 1.48Å | 1.47Å | |
| N3 | C10 | sing | 1.35Å | 1.41Å | |
| C10 | O13 | doub | 1.21Å | 1.24Å | |
| C10 | C11 | sing | 1.51Å | 1.53Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C22 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C23 | H15 | sing | 1.08Å | 1.08Å | |
| N24 | H16 | sing | 0.97Å | 1.00Å | |
| N25 | H17 | sing | 0.97Å | 1.00Å | |
| C27 | H18 | sing | 1.08Å | 1.08Å | |
| C30 | H19 | sing | 1.08Å | 1.08Å | |
| C31 | H20 | sing | 1.09Å | 1.10Å | |
| C31 | H21 | sing | 1.09Å | 1.10Å | |
| C31 | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N24 | C23 | C22 | 108.3° | 109.8° |
| C23 | N24 | C20 | 109.8° | 110.0° |
| N24 | C23 | H15 | 125.8° | 125.1° |
| C23 | N24 | H16 | 125.1° | 125.0° |
| C23 | C22 | C21 | 107.2° | 106.8° |
| C23 | C22 | H4 | 126.4° | 126.6° |
| C22 | C23 | H15 | 125.8° | 125.1° |
| N24 | C20 | C21 | 107.5° | 107.2° |
| N24 | C20 | N19 | 125.4° | 134.2° |
| C20 | N24 | H16 | 125.1° | 125.0° |
| C22 | C21 | C20 | 107.1° | 106.2° |
| C22 | C21 | C16 | 138.1° | 135.0° |
| C21 | C22 | H4 | 126.4° | 126.6° |
| C21 | C20 | N19 | 127.0° | 118.6° |
| C20 | C21 | C16 | 114.8° | 118.8° |
| C20 | N19 | C18 | 114.1° | 120.6° |
| C21 | C16 | O15 | 122.9° | 120.8° |
| C21 | C16 | N17 | 119.4° | 118.5° |
| N19 | C18 | N17 | 123.1° | 122.5° |
| N19 | C18 | N25 | 118.2° | 118.7° |
| O15 | C16 | N17 | 117.7° | 120.7° |
| C16 | O15 | C14 | 109.5° | 117.0° |
| C16 | N17 | C18 | 121.6° | 121.0° |
| N17 | C18 | N25 | 118.7° | 118.8° |
| C18 | N25 | C26 | 130.1° | 120.0° |
| C18 | N25 | H17 | 114.9° | 120.0° |
| O15 | C14 | C1 | 109.6° | 109.5° |
| O15 | C14 | H13 | 109.5° | 109.5° |
| O15 | C14 | H14 | 109.5° | 109.4° |
| N25 | C26 | C27 | 124.3° | 126.1° |
| N25 | C26 | C30 | 131.5° | 126.1° |
| C26 | N25 | H17 | 115.0° | 120.0° |
| F7 | C6 | C5 | 110.8° | 109.4° |
| F7 | C6 | F9 | 106.8° | 109.4° |
| F7 | C6 | F8 | 107.0° | 109.5° |
| C27 | C26 | C30 | 104.1° | 107.9° |
| C26 | C27 | N28 | 105.9° | 107.6° |
| C26 | C27 | H18 | 127.1° | 126.2° |
| C26 | C30 | N29 | 112.7° | 108.3° |
| C26 | C30 | H19 | 123.6° | 125.9° |
| C27 | N28 | N29 | 114.1° | 107.9° |
| C27 | N28 | C31 | 127.0° | 126.1° |
| N28 | C27 | H18 | 127.0° | 126.3° |
| C14 | C1 | C5 | 109.8° | 110.3° |
| C14 | C1 | C2 | 110.8° | 110.6° |
| C14 | C1 | H5 | 110.7° | 110.4° |
| C1 | C14 | H13 | 109.4° | 109.5° |
| C1 | C14 | H14 | 109.4° | 109.5° |
| C30 | N29 | N28 | 103.2° | 108.4° |
| N29 | C30 | H19 | 123.6° | 125.8° |
| C5 | C1 | C2 | 104.0° | 105.0° |
| C1 | C5 | C6 | 111.9° | 110.4° |
| C1 | C5 | C4 | 104.7° | 104.9° |
| C1 | C5 | H3 | 109.2° | 110.4° |
| C5 | C1 | H5 | 110.5° | 110.3° |
| C1 | C2 | N3 | 105.8° | 104.4° |
| C2 | C1 | H5 | 110.7° | 110.2° |
| C1 | C2 | H6 | 110.4° | 110.4° |
| C1 | C2 | H7 | 110.4° | 110.4° |
| C5 | C6 | F9 | 111.0° | 109.5° |
| C5 | C6 | F8 | 113.3° | 109.5° |
| C6 | C5 | C4 | 112.5° | 110.3° |
| C6 | C5 | H3 | 109.2° | 110.4° |
| F9 | C6 | F8 | 107.8° | 109.5° |
| N29 | N28 | C31 | 119.0° | 126.0° |
| N28 | C31 | H20 | 109.5° | 109.5° |
| N28 | C31 | H21 | 109.5° | 109.5° |
| N28 | C31 | H22 | 109.5° | 109.4° |
| C5 | C4 | N3 | 106.0° | 104.6° |
| C5 | C4 | H1 | 110.3° | 110.4° |
| C5 | C4 | H2 | 110.4° | 110.5° |
| C4 | C5 | H3 | 109.3° | 110.3° |
| C2 | N3 | C4 | 111.1° | 104.3° |
| C2 | N3 | C10 | 120.7° | 127.8° |
| N3 | C2 | H6 | 110.4° | 110.3° |
| N3 | C2 | H7 | 110.3° | 110.7° |
| C4 | N3 | C10 | 128.3° | 127.8° |
| N3 | C4 | H1 | 110.4° | 110.4° |
| N3 | C4 | H2 | 110.3° | 110.4° |
| N3 | C10 | O13 | 122.4° | 120.0° |
| N3 | C10 | C11 | 116.1° | 120.0° |
| O13 | C10 | C11 | 121.4° | 119.9° |
| C10 | C11 | C12 | 114.7° | 109.5° |
| C10 | C11 | H8 | 108.2° | 109.4° |
| C10 | C11 | H9 | 108.1° | 109.5° |
| C12 | C11 | H8 | 108.1° | 109.5° |
| C12 | C11 | H9 | 108.1° | 109.5° |
| C11 | C12 | H10 | 109.5° | 109.5° |
| C11 | C12 | H11 | 109.5° | 109.5° |
| C11 | C12 | H12 | 109.5° | 109.5° |
| H1 | C4 | H2 | 109.5° | 110.3° |
| H6 | C2 | H7 | 109.5° | 110.5° |
| H8 | C11 | H9 | 109.5° | 109.5° |
| H10 | C12 | H11 | 109.5° | 109.4° |
| H10 | C12 | H12 | 109.4° | 109.5° |
| H11 | C12 | H12 | 109.5° | 109.5° |
| H13 | C14 | H14 | 109.4° | 109.5° |
| H20 | C31 | H21 | 109.5° | 109.5° |
| H20 | C31 | H22 | 109.4° | 109.5° |
| H21 | C31 | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N24 | C23 | C22 | H15 | 180.0° | 179.6° |
| C23 | N24 | C20 | H16 | 180.0° | 179.6° |
| N24 | C23 | C22 | C21 | 0.0° | 0.2° |
| C23 | N24 | C20 | C21 | 0.1° | 0.3° |
| C23 | N24 | C20 | N19 | 179.9° | 179.9° |
| N24 | C23 | C22 | H4 | 179.9° | 179.8° |
| C22 | C23 | N24 | C20 | 0.0° | 0.4° |
| C23 | C22 | C21 | H4 | 180.0° | 180.0° |
| C23 | C22 | C21 | C20 | 0.1° | 0.0° |
| C23 | C22 | C21 | C16 | 180.0° | 180.0° |
| C22 | C23 | N24 | H16 | 180.0° | 179.9° |
| N24 | C20 | C21 | C22 | 0.1° | 0.2° |
| N24 | C20 | C21 | N19 | 180.0° | 179.8° |
| N24 | C20 | C21 | C16 | 179.9° | 179.8° |
| N24 | C20 | N19 | C18 | 179.9° | 179.7° |
| C20 | N24 | C23 | H15 | 180.0° | 180.0° |
| C22 | C21 | C20 | C16 | 180.0° | 180.0° |
| C22 | C21 | C20 | N19 | 179.9° | 180.0° |
| C22 | C21 | C16 | O15 | 0.0° | 0.0° |
| C22 | C21 | C16 | N17 | 179.8° | 180.0° |
| C21 | C22 | C23 | H15 | 179.9° | 179.8° |
| C21 | C20 | N19 | C18 | 0.1° | 0.1° |
| C20 | C21 | C16 | O15 | 180.0° | 180.0° |
| C20 | C21 | C16 | N17 | 0.1° | 0.0° |
| C20 | C21 | C22 | H4 | 179.9° | 180.0° |
| C21 | C20 | N24 | H16 | 179.9° | 179.9° |
| N19 | C20 | C21 | C16 | 0.1° | 0.0° |
| C20 | N19 | C18 | N17 | 0.1° | 0.1° |
| C20 | N19 | C18 | N25 | 179.6° | 180.0° |
| N19 | C20 | N24 | H16 | 0.1° | 0.3° |
| C21 | C16 | O15 | N17 | 179.8° | 180.0° |
| C21 | C16 | N17 | C18 | 0.1° | 0.0° |
| C21 | C16 | O15 | C14 | 119.7° | 180.0° |
| C16 | C21 | C22 | H4 | 0.0° | 0.0° |
| N19 | C18 | N17 | C16 | 0.0° | 0.1° |
| N19 | C18 | N17 | N25 | 179.7° | 179.9° |
| N19 | C18 | N25 | C26 | 179.7° | 179.9° |
| N19 | C18 | N25 | H17 | 0.3° | 0.0° |
| O15 | C16 | N17 | C18 | 179.9° | 179.9° |
| C16 | O15 | C14 | C1 | 151.1° | 180.0° |
| C16 | O15 | C14 | H13 | 31.1° | 60.0° |
| C16 | O15 | C14 | H14 | 88.9° | 60.0° |
| C16 | N17 | C18 | N25 | 179.7° | 180.0° |
| N17 | C16 | O15 | C14 | 60.2° | 0.0° |
| N17 | C18 | N25 | C26 | 0.1° | 0.0° |
| N17 | C18 | N25 | H17 | 179.9° | 180.0° |
| C18 | N25 | C26 | H17 | 180.0° | 180.0° |
| C18 | N25 | C26 | C27 | 179.8° | 180.0° |
| C18 | N25 | C26 | C30 | 0.1° | 0.2° |
| O15 | C14 | C1 | H13 | 120.0° | 120.0° |
| O15 | C14 | C1 | H14 | 120.0° | 119.9° |
| O15 | C14 | C1 | C5 | 105.7° | 175.0° |
| O15 | C14 | C1 | C2 | 139.9° | 69.4° |
| O15 | C14 | C1 | H5 | 16.6° | 52.8° |
| O15 | C14 | H13 | H14 | 120.0° | 119.9° |
| N25 | C26 | C27 | C30 | 179.8° | 179.8° |
| N25 | C26 | C27 | N28 | 179.6° | 179.8° |
| N25 | C26 | C30 | N29 | 179.6° | 179.7° |
| N25 | C26 | C27 | H18 | 0.4° | 0.2° |
| N25 | C26 | C30 | H19 | 0.4° | 0.1° |
| F7 | C6 | C5 | C1 | 61.6° | 63.0° |
| F7 | C6 | C5 | F9 | 118.4° | 119.9° |
| F7 | C6 | C5 | F8 | 120.2° | 120.0° |
| F7 | C6 | F9 | F8 | 114.6° | 120.0° |
| F7 | C6 | C5 | C4 | 179.1° | 178.5° |
| F7 | C6 | C5 | H3 | 59.5° | 59.3° |
| C26 | C27 | N28 | H18 | 180.0° | 180.0° |
| C27 | C26 | C30 | N29 | 0.1° | 0.1° |
| C26 | C27 | N28 | N29 | 0.1° | 0.0° |
| C26 | C27 | N28 | C31 | 179.8° | 180.0° |
| C27 | C26 | N25 | H17 | 0.2° | 0.0° |
| C27 | C26 | C30 | H19 | 179.9° | 179.9° |
| C30 | C26 | C27 | N28 | 0.1° | 0.0° |
| C26 | C30 | N29 | H19 | 180.0° | 179.9° |
| C26 | C30 | N29 | N28 | 0.0° | 0.1° |
| C30 | C26 | N25 | H17 | 179.9° | 179.8° |
| C30 | C26 | C27 | H18 | 179.9° | 180.0° |
| C27 | N28 | N29 | C30 | 0.1° | 0.1° |
| C27 | N28 | N29 | C31 | 179.9° | 180.0° |
| C27 | N28 | C31 | H20 | 179.9° | 90.0° |
| C27 | N28 | C31 | H21 | 60.1° | 150.0° |
| C27 | N28 | C31 | H22 | 59.9° | 30.0° |
| C14 | C1 | C5 | C2 | 118.7° | 119.1° |
| C14 | C1 | C5 | H5 | 122.5° | 122.2° |
| C14 | C1 | C2 | H5 | 123.3° | 122.3° |
| C14 | C1 | C5 | C6 | 147.0° | 122.2° |
| C14 | C1 | C5 | C4 | 90.9° | 118.9° |
| C14 | C1 | C2 | N3 | 90.0° | 94.8° |
| C14 | C1 | C5 | H3 | 26.0° | 0.1° |
| C14 | C1 | C2 | H6 | 150.5° | 23.7° |
| C14 | C1 | C2 | H7 | 29.4° | 146.2° |
| C1 | C14 | H13 | H14 | 119.9° | 120.0° |
| C30 | N29 | N28 | C31 | 179.9° | 180.0° |
| C5 | C1 | C2 | H5 | 118.7° | 118.8° |
| C1 | C5 | C6 | C4 | 117.5° | 115.5° |
| C1 | C5 | C6 | H3 | 121.0° | 122.3° |
| C1 | C5 | C6 | F9 | 180.0° | 177.1° |
| C1 | C5 | C6 | F8 | 58.6° | 57.0° |
| C1 | C5 | C4 | H3 | 116.9° | 118.8° |
| C5 | C1 | C2 | N3 | 27.9° | 24.2° |
| C1 | C5 | C4 | N3 | 17.8° | 23.8° |
| C1 | C5 | C4 | H1 | 101.6° | 95.0° |
| C1 | C5 | C4 | H2 | 137.3° | 142.7° |
| C5 | C1 | C2 | H6 | 91.5° | 142.7° |
| C5 | C1 | C2 | H7 | 147.4° | 94.9° |
| C5 | C1 | C14 | H13 | 134.2° | 55.0° |
| C5 | C1 | C14 | H14 | 14.3° | 65.1° |
| C2 | C1 | C5 | C6 | 94.3° | 118.6° |
| C2 | C1 | C5 | C4 | 27.8° | 0.2° |
| C1 | C2 | N3 | H6 | 119.4° | 118.6° |
| C1 | C2 | N3 | H7 | 119.4° | 118.8° |
| C1 | C2 | N3 | C4 | 17.5° | 39.9° |
| C1 | C2 | N3 | C10 | 162.6° | 140.3° |
| C2 | C1 | C5 | H3 | 144.7° | 119.0° |
| C1 | C2 | H6 | H7 | 121.7° | 122.4° |
| C2 | C1 | C14 | H13 | 19.8° | 170.6° |
| C2 | C1 | C14 | H14 | 100.1° | 50.6° |
| C5 | C6 | F9 | F8 | 124.6° | 120.0° |
| C6 | C5 | C4 | H3 | 121.4° | 122.2° |
| C6 | C5 | C4 | N3 | 103.9° | 142.8° |
| C6 | C5 | C4 | H1 | 136.7° | 24.0° |
| C6 | C5 | C4 | H2 | 15.6° | 98.3° |
| C6 | C5 | C1 | H5 | 24.5° | 0.0° |
| F9 | C6 | C5 | C4 | 62.5° | 61.5° |
| F9 | C6 | C5 | H3 | 59.0° | 60.6° |
| F8 | C6 | C5 | C4 | 58.9° | 58.5° |
| F8 | C6 | C5 | H3 | 179.6° | 179.3° |
| N29 | N28 | C27 | H18 | 179.9° | 180.0° |
| N28 | N29 | C30 | H19 | 179.9° | 179.9° |
| N29 | N28 | C31 | H20 | 0.0° | 90.0° |
| N29 | N28 | C31 | H21 | 120.0° | 30.0° |
| N29 | N28 | C31 | H22 | 120.0° | 150.0° |
| C31 | N28 | C27 | H18 | 0.2° | 0.0° |
| N28 | C31 | H20 | H21 | 120.0° | 120.0° |
| N28 | C31 | H20 | H22 | 120.0° | 119.9° |
| N28 | C31 | H21 | H22 | 120.0° | 119.9° |
| C5 | C4 | N3 | C2 | 0.3° | 39.8° |
| C5 | C4 | N3 | H1 | 119.4° | 118.8° |
| C5 | C4 | N3 | H2 | 119.5° | 118.9° |
| C5 | C4 | N3 | C10 | 179.6° | 140.4° |
| C5 | C4 | H1 | H2 | 121.6° | 122.4° |
| C4 | C5 | C1 | H5 | 146.6° | 118.9° |
| C2 | N3 | C4 | C10 | 179.9° | 179.8° |
| C2 | N3 | C10 | O13 | 0.2° | 0.3° |
| C2 | N3 | C10 | C11 | 179.8° | 179.7° |
| C2 | N3 | C4 | H1 | 119.1° | 79.0° |
| C2 | N3 | C4 | H2 | 119.8° | 158.8° |
| N3 | C2 | C1 | H5 | 146.7° | 142.9° |
| N3 | C2 | H6 | H7 | 121.6° | 122.7° |
| C4 | N3 | C10 | O13 | 179.7° | 180.0° |
| C4 | N3 | C10 | C11 | 0.3° | 0.0° |
| N3 | C4 | H1 | H2 | 121.6° | 122.3° |
| N3 | C4 | C5 | H3 | 134.7° | 95.0° |
| C4 | N3 | C2 | H6 | 101.9° | 158.5° |
| C4 | N3 | C2 | H7 | 136.9° | 78.9° |
| N3 | C10 | O13 | C11 | 180.0° | 180.0° |
| N3 | C10 | C11 | C12 | 171.1° | 180.0° |
| C10 | N3 | C4 | H1 | 61.0° | 100.8° |
| C10 | N3 | C4 | H2 | 60.1° | 21.5° |
| C10 | N3 | C2 | H6 | 78.0° | 21.7° |
| C10 | N3 | C2 | H7 | 43.1° | 100.8° |
| N3 | C10 | C11 | H8 | 50.3° | 60.0° |
| N3 | C10 | C11 | H9 | 68.1° | 60.0° |
| O13 | C10 | C11 | C12 | 8.9° | 0.0° |
| O13 | C10 | C11 | H8 | 129.7° | 120.0° |
| O13 | C10 | C11 | H9 | 111.8° | 120.0° |
| C10 | C11 | C12 | H8 | 120.8° | 120.0° |
| C10 | C11 | C12 | H9 | 120.8° | 120.0° |
| C10 | C11 | H8 | H9 | 117.6° | 119.9° |
| C10 | C11 | C12 | H10 | 180.0° | 180.0° |
| C10 | C11 | C12 | H11 | 60.0° | 60.0° |
| C10 | C11 | C12 | H12 | 60.0° | 60.0° |
| C12 | C11 | H8 | H9 | 117.6° | 120.0° |
| C11 | C12 | H10 | H11 | 120.0° | 120.0° |
| C11 | C12 | H10 | H12 | 120.0° | 120.0° |
| C11 | C12 | H11 | H12 | 120.0° | 120.0° |
| H1 | C4 | C5 | H3 | 15.2° | 146.2° |
| H2 | C4 | C5 | H3 | 105.8° | 23.9° |
| H3 | C5 | C1 | H5 | 96.5° | 122.3° |
| H4 | C22 | C23 | H15 | 0.1° | 0.2° |
| H5 | C1 | C2 | H6 | 27.3° | 98.6° |
| H5 | C1 | C2 | H7 | 93.9° | 23.9° |
| H5 | C1 | C14 | H13 | 103.4° | 67.2° |
| H5 | C1 | C14 | H14 | 136.7° | 172.7° |
| H8 | C11 | C12 | H10 | 59.2° | 60.0° |
| H8 | C11 | C12 | H11 | 179.2° | 180.0° |
| H8 | C11 | C12 | H12 | 60.8° | 60.0° |
| H9 | C11 | C12 | H10 | 59.3° | 60.0° |
| H9 | C11 | C12 | H11 | 60.8° | 60.0° |
| H9 | C11 | C12 | H12 | 179.2° | 180.0° |
| H10 | C12 | H11 | H12 | 120.0° | 120.0° |
| H15 | C23 | N24 | H16 | 0.0° | 0.5° |
| H20 | C31 | H21 | H22 | 120.0° | 120.1° |
