585
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C3 | sing | 1.40Å | 1.40Å | |
| N1 | C5 | sing | 1.35Å | 1.36Å | |
| N2 | C4 | doub | 1.33Å | 1.33Å | Aromatic |
| N2 | C7 | sing | 1.32Å | 1.33Å | Aromatic |
| C3 | N6 | doub | 1.32Å | 1.32Å | Aromatic |
| C3 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | N10 | sing | 1.39Å | 1.39Å | |
| C4 | C11 | sing | 1.40Å | 1.39Å | Aromatic |
| C5 | C9 | sing | 1.51Å | 1.52Å | |
| C5 | O23 | doub | 1.21Å | 1.21Å | |
| N6 | C14 | sing | 1.32Å | 1.33Å | Aromatic |
| C7 | N17 | doub | 1.32Å | 1.32Å | Aromatic |
| C7 | N21 | sing | 1.39Å | 1.39Å | |
| O8 | C9 | sing | 1.43Å | 1.43Å | |
| O8 | C13 | sing | 1.36Å | 1.36Å | |
| C9 | C30 | sing | 1.53Å | 1.53Å | |
| C9 | C31 | sing | 1.53Å | 1.54Å | |
| N10 | C14 | sing | 1.39Å | 1.40Å | |
| C11 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | F25 | sing | 1.35Å | 1.34Å | |
| C12 | C15 | doub | 1.39Å | 1.41Å | Aromatic |
| C12 | C16 | sing | 1.39Å | 1.41Å | Aromatic |
| C12 | O27 | sing | 1.36Å | 1.37Å | |
| C13 | C24 | doub | 1.39Å | 1.40Å | Aromatic |
| C14 | C26 | doub | 1.39Å | 1.40Å | Aromatic |
| C15 | C19 | sing | 1.39Å | 1.40Å | Aromatic |
| C15 | O29 | sing | 1.36Å | 1.37Å | |
| C16 | C20 | doub | 1.39Å | 1.41Å | Aromatic |
| C16 | O28 | sing | 1.36Å | 1.37Å | |
| N17 | C22 | sing | 1.33Å | 1.33Å | Aromatic |
| C18 | C19 | doub | 1.39Å | 1.40Å | Aromatic |
| C18 | C20 | sing | 1.39Å | 1.41Å | Aromatic |
| C18 | N21 | sing | 1.40Å | 1.41Å | |
| C24 | C26 | sing | 1.39Å | 1.39Å | Aromatic |
| O27 | C32 | sing | 1.43Å | 1.43Å | |
| O28 | C33 | sing | 1.43Å | 1.44Å | |
| O29 | C34 | sing | 1.43Å | 1.44Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| N10 | HN10 | sing | 0.97Å | 1.00Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| N21 | HN21 | sing | 0.97Å | 1.00Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C30 | H30 | sing | 1.09Å | 1.10Å | |
| C30 | H30A | sing | 1.09Å | 1.10Å | |
| C30 | H30B | sing | 1.09Å | 1.10Å | |
| C31 | H31 | sing | 1.09Å | 1.10Å | |
| C31 | H31A | sing | 1.09Å | 1.10Å | |
| C31 | H31B | sing | 1.09Å | 1.10Å | |
| C32 | H32 | sing | 1.09Å | 1.10Å | |
| C32 | H32A | sing | 1.09Å | 1.10Å | |
| C32 | H32B | sing | 1.09Å | 1.10Å | |
| C33 | H33 | sing | 1.09Å | 1.10Å | |
| C33 | H33A | sing | 1.09Å | 1.10Å | |
| C33 | H33B | sing | 1.09Å | 1.10Å | |
| C34 | H34 | sing | 1.09Å | 1.10Å | |
| C34 | H34A | sing | 1.09Å | 1.10Å | |
| C34 | H34B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | N1 | C5 | 118.5° | 119.2° |
| N1 | C3 | N6 | 119.5° | 120.5° |
| N1 | C3 | C13 | 119.5° | 119.0° |
| C3 | N1 | HN1 | 120.8° | 120.4° |
| N1 | C5 | C9 | 120.0° | 119.9° |
| N1 | C5 | O23 | 119.3° | 120.1° |
| C5 | N1 | HN1 | 120.7° | 120.4° |
| C4 | N2 | C7 | 121.1° | 120.6° |
| N2 | C4 | N10 | 123.3° | 120.5° |
| N2 | C4 | C11 | 118.8° | 119.1° |
| N2 | C7 | N17 | 121.1° | 121.7° |
| N2 | C7 | N21 | 120.6° | 119.1° |
| N6 | C3 | C13 | 121.0° | 120.5° |
| C3 | N6 | C14 | 121.9° | 121.5° |
| C3 | C13 | O8 | 122.0° | 119.8° |
| C3 | C13 | C24 | 118.9° | 119.5° |
| N10 | C4 | C11 | 117.9° | 120.5° |
| C4 | N10 | C14 | 126.9° | 120.0° |
| C4 | N10 | HN10 | 116.5° | 120.0° |
| C4 | C11 | C22 | 118.8° | 118.4° |
| C4 | C11 | F25 | 119.3° | 120.8° |
| C9 | C5 | O23 | 120.7° | 120.0° |
| C5 | C9 | O8 | 112.9° | 109.5° |
| C5 | C9 | C30 | 109.9° | 109.4° |
| C5 | C9 | C31 | 108.8° | 109.5° |
| N6 | C14 | N10 | 117.1° | 119.5° |
| N6 | C14 | C26 | 120.2° | 121.0° |
| N17 | C7 | N21 | 118.2° | 119.1° |
| C7 | N17 | C22 | 121.4° | 120.9° |
| C7 | N21 | C18 | 125.5° | 120.0° |
| C7 | N21 | HN21 | 117.3° | 120.0° |
| C9 | O8 | C13 | 115.4° | 116.6° |
| O8 | C9 | C30 | 109.7° | 109.4° |
| O8 | C9 | C31 | 107.1° | 109.5° |
| O8 | C13 | C24 | 119.1° | 120.7° |
| C30 | C9 | C31 | 108.4° | 109.4° |
| C9 | C30 | H30 | 109.5° | 109.5° |
| C9 | C30 | H30A | 109.5° | 109.5° |
| C9 | C30 | H30B | 109.4° | 109.5° |
| C9 | C31 | H31 | 109.5° | 109.4° |
| C9 | C31 | H31A | 109.5° | 109.5° |
| C9 | C31 | H31B | 109.5° | 109.5° |
| N10 | C14 | C26 | 122.6° | 119.5° |
| C14 | N10 | HN10 | 116.5° | 120.0° |
| C22 | C11 | F25 | 121.8° | 120.8° |
| C11 | C22 | N17 | 118.8° | 119.2° |
| C11 | C22 | H22 | 120.6° | 120.4° |
| C15 | C12 | C16 | 120.1° | 119.9° |
| C15 | C12 | O27 | 120.3° | 120.1° |
| C12 | C15 | C19 | 119.5° | 120.0° |
| C12 | C15 | O29 | 119.7° | 120.0° |
| C16 | C12 | O27 | 119.5° | 120.0° |
| C12 | C16 | C20 | 119.7° | 120.0° |
| C12 | C16 | O28 | 117.4° | 120.0° |
| C12 | O27 | C32 | 113.4° | 117.0° |
| C13 | C24 | C26 | 118.4° | 118.3° |
| C13 | C24 | H24 | 120.8° | 120.9° |
| C14 | C26 | C24 | 119.6° | 119.2° |
| C14 | C26 | H26 | 120.2° | 120.4° |
| C19 | C15 | O29 | 120.8° | 120.0° |
| C15 | C19 | C18 | 121.2° | 120.0° |
| C15 | C19 | H19 | 119.4° | 120.0° |
| C15 | O29 | C34 | 110.5° | 117.0° |
| C20 | C16 | O28 | 122.9° | 120.0° |
| C16 | C20 | C18 | 120.2° | 120.0° |
| C16 | C20 | H20 | 119.9° | 120.0° |
| C16 | O28 | C33 | 112.4° | 117.0° |
| N17 | C22 | H22 | 120.6° | 120.3° |
| C19 | C18 | C20 | 119.3° | 120.0° |
| C19 | C18 | N21 | 116.8° | 120.0° |
| C18 | C19 | H19 | 119.4° | 120.0° |
| C20 | C18 | N21 | 124.0° | 120.0° |
| C18 | C20 | H20 | 119.9° | 120.0° |
| C18 | N21 | HN21 | 117.3° | 120.0° |
| C26 | C24 | H24 | 120.8° | 120.8° |
| C24 | C26 | H26 | 120.2° | 120.4° |
| O27 | C32 | H32 | 109.5° | 109.5° |
| O27 | C32 | H32A | 109.5° | 109.5° |
| O27 | C32 | H32B | 109.5° | 109.5° |
| O28 | C33 | H33 | 109.5° | 109.5° |
| O28 | C33 | H33A | 109.5° | 109.5° |
| O28 | C33 | H33B | 109.5° | 109.5° |
| O29 | C34 | H34 | 109.5° | 109.5° |
| O29 | C34 | H34A | 109.5° | 109.5° |
| O29 | C34 | H34B | 109.4° | 109.5° |
| H30 | C30 | H30A | 109.4° | 109.4° |
| H30 | C30 | H30B | 109.5° | 109.5° |
| H30A | C30 | H30B | 109.5° | 109.5° |
| H31 | C31 | H31A | 109.4° | 109.5° |
| H31 | C31 | H31B | 109.5° | 109.5° |
| H31A | C31 | H31B | 109.5° | 109.5° |
| H32 | C32 | H32A | 109.5° | 109.5° |
| H32 | C32 | H32B | 109.5° | 109.4° |
| H32A | C32 | H32B | 109.5° | 109.5° |
| H33 | C33 | H33A | 109.4° | 109.5° |
| H33 | C33 | H33B | 109.4° | 109.4° |
| H33A | C33 | H33B | 109.5° | 109.4° |
| H34 | C34 | H34A | 109.4° | 109.5° |
| H34 | C34 | H34B | 109.5° | 109.4° |
| H34A | C34 | H34B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | N1 | C5 | HN1 | 180.0° | 179.7° |
| N1 | C3 | N6 | C13 | 178.8° | 179.9° |
| C3 | N1 | C5 | C9 | 0.4° | 1.6° |
| C3 | N1 | C5 | O23 | 179.2° | 178.4° |
| N1 | C3 | N6 | C14 | 179.4° | 180.0° |
| N1 | C3 | C13 | O8 | 0.9° | 0.0° |
| N1 | C3 | C13 | C24 | 179.7° | 180.0° |
| C5 | N1 | C3 | N6 | 165.1° | 164.5° |
| C5 | N1 | C3 | C13 | 13.8° | 15.4° |
| N1 | C5 | C9 | O23 | 179.5° | 180.0° |
| N1 | C5 | C9 | O8 | 26.0° | 31.1° |
| N1 | C5 | C9 | C30 | 96.8° | 88.9° |
| N1 | C5 | C9 | C31 | 144.7° | 151.2° |
| N2 | C4 | N10 | C11 | 179.8° | 179.9° |
| C4 | N2 | C7 | N17 | 0.9° | 0.0° |
| C4 | N2 | C7 | N21 | 179.5° | 179.9° |
| N2 | C4 | N10 | C14 | 3.2° | 5.2° |
| N2 | C4 | C11 | C22 | 0.9° | 0.0° |
| N2 | C4 | C11 | F25 | 178.8° | 180.0° |
| N2 | C4 | N10 | HN10 | 176.8° | 174.8° |
| C7 | N2 | C4 | N10 | 178.9° | 179.9° |
| C7 | N2 | C4 | C11 | 1.0° | 0.0° |
| N2 | C7 | N17 | N21 | 179.6° | 179.9° |
| N2 | C7 | N17 | C22 | 0.8° | 0.0° |
| N2 | C7 | N21 | C18 | 11.1° | 174.8° |
| N2 | C7 | N21 | HN21 | 168.9° | 5.1° |
| N6 | C3 | C13 | O8 | 179.7° | 179.9° |
| C3 | N6 | C14 | N10 | 178.5° | 180.0° |
| N6 | C3 | C13 | C24 | 0.9° | 0.1° |
| C3 | N6 | C14 | C26 | 0.2° | 0.1° |
| N6 | C3 | N1 | HN1 | 14.9° | 15.2° |
| C13 | C3 | N6 | C14 | 0.6° | 0.1° |
| C3 | C13 | O8 | C9 | 28.7° | 32.7° |
| C3 | C13 | O8 | C24 | 179.4° | 180.0° |
| C3 | C13 | C24 | C26 | 0.4° | 0.1° |
| C13 | C3 | N1 | HN1 | 166.3° | 164.9° |
| C3 | C13 | C24 | H24 | 179.6° | 179.9° |
| C4 | N10 | C14 | N6 | 146.6° | 5.2° |
| C4 | N10 | C14 | HN10 | 180.0° | 180.0° |
| N10 | C4 | C11 | C22 | 179.0° | 180.0° |
| N10 | C4 | C11 | F25 | 1.0° | 0.0° |
| C4 | N10 | C14 | C26 | 35.1° | 174.7° |
| C11 | C4 | N10 | C14 | 176.6° | 174.8° |
| C4 | C11 | C22 | F25 | 177.9° | 180.0° |
| C4 | C11 | C22 | N17 | 0.7° | 0.0° |
| C11 | C4 | N10 | HN10 | 3.4° | 5.1° |
| C4 | C11 | C22 | H22 | 179.2° | 180.0° |
| C5 | C9 | O8 | C30 | 122.9° | 119.9° |
| C5 | C9 | O8 | C31 | 119.7° | 120.1° |
| C5 | C9 | O8 | C13 | 39.3° | 46.0° |
| C5 | C9 | C30 | C31 | 118.8° | 120.0° |
| C9 | C5 | N1 | HN1 | 179.7° | 178.1° |
| C5 | C9 | C30 | H30 | 42.3° | 60.0° |
| C5 | C9 | C30 | H30A | 77.7° | 180.0° |
| C5 | C9 | C30 | H30B | 162.3° | 60.0° |
| C5 | C9 | C31 | H31 | 141.3° | 60.0° |
| C5 | C9 | C31 | H31A | 21.3° | 180.0° |
| C5 | C9 | C31 | H31B | 98.7° | 60.0° |
| O23 | C5 | C9 | O8 | 154.5° | 148.9° |
| O23 | C5 | C9 | C30 | 82.7° | 91.2° |
| O23 | C5 | C9 | C31 | 35.8° | 28.8° |
| O23 | C5 | N1 | HN1 | 0.8° | 1.9° |
| N6 | C14 | N10 | C26 | 178.3° | 179.9° |
| N6 | C14 | C26 | C24 | 0.7° | 0.0° |
| N6 | C14 | N10 | HN10 | 33.4° | 174.8° |
| N6 | C14 | C26 | H26 | 179.3° | 180.0° |
| C7 | N17 | C22 | C11 | 0.7° | 0.0° |
| N17 | C7 | N21 | C18 | 169.3° | 5.3° |
| N17 | C7 | N21 | HN21 | 10.7° | 174.8° |
| C7 | N17 | C22 | H22 | 179.3° | 180.0° |
| N21 | C7 | N17 | C22 | 179.6° | 180.0° |
| C7 | N21 | C18 | C19 | 157.0° | 33.1° |
| C7 | N21 | C18 | C20 | 23.9° | 147.0° |
| C7 | N21 | C18 | HN21 | 180.0° | 179.9° |
| O8 | C9 | C30 | C31 | 116.6° | 120.0° |
| C9 | O8 | C13 | C24 | 151.9° | 147.3° |
| O8 | C9 | C30 | H30 | 82.3° | 180.0° |
| O8 | C9 | C30 | H30A | 157.7° | 60.0° |
| O8 | C9 | C30 | H30B | 37.7° | 60.0° |
| O8 | C9 | C31 | H31 | 96.4° | 60.1° |
| O8 | C9 | C31 | H31A | 143.6° | 59.9° |
| O8 | C9 | C31 | H31B | 23.5° | 179.9° |
| C13 | O8 | C9 | C30 | 83.6° | 73.9° |
| C13 | O8 | C9 | C31 | 159.0° | 166.1° |
| O8 | C13 | C24 | C26 | 179.8° | 179.9° |
| O8 | C13 | C24 | H24 | 0.2° | 0.1° |
| C9 | C30 | H30 | H30A | 120.0° | 120.0° |
| C9 | C30 | H30 | H30B | 120.0° | 120.0° |
| C9 | C30 | H30A | H30B | 120.0° | 120.0° |
| C30 | C9 | C31 | H31 | 21.8° | 179.9° |
| C30 | C9 | C31 | H31A | 98.2° | 60.0° |
| C30 | C9 | C31 | H31B | 141.8° | 60.0° |
| C31 | C9 | C30 | H30 | 161.1° | 60.0° |
| C31 | C9 | C30 | H30A | 41.1° | 60.0° |
| C31 | C9 | C30 | H30B | 78.9° | 180.0° |
| C9 | C31 | H31 | H31A | 120.0° | 120.0° |
| C9 | C31 | H31 | H31B | 120.0° | 119.9° |
| C9 | C31 | H31A | H31B | 120.0° | 120.0° |
| N10 | C14 | C26 | C24 | 178.9° | 180.0° |
| N10 | C14 | C26 | H26 | 1.1° | 0.0° |
| C11 | C22 | N17 | H22 | 180.0° | 180.0° |
| F25 | C11 | C22 | N17 | 178.7° | 180.0° |
| F25 | C11 | C22 | H22 | 1.3° | 0.0° |
| C15 | C12 | C16 | O27 | 177.5° | 179.7° |
| C12 | C15 | C19 | O29 | 179.6° | 180.0° |
| C15 | C12 | C16 | C20 | 0.8° | 0.0° |
| C15 | C12 | C16 | O28 | 179.8° | 180.0° |
| C12 | C15 | C19 | C18 | 0.3° | 0.0° |
| C15 | C12 | O27 | C32 | 87.5° | 90.0° |
| C12 | C15 | O29 | C34 | 178.1° | 180.0° |
| C12 | C15 | C19 | H19 | 179.7° | 180.0° |
| C16 | C12 | C15 | C19 | 1.0° | 0.0° |
| C16 | C12 | C15 | O29 | 179.3° | 180.0° |
| C12 | C16 | C20 | O28 | 179.4° | 179.9° |
| C12 | C16 | C20 | C18 | 0.1° | 0.1° |
| C16 | C12 | O27 | C32 | 94.9° | 90.3° |
| C12 | C16 | O28 | C33 | 175.2° | 180.0° |
| C12 | C16 | C20 | H20 | 179.9° | 179.9° |
| O27 | C12 | C15 | C19 | 178.5° | 179.7° |
| O27 | C12 | C15 | O29 | 1.8° | 0.3° |
| O27 | C12 | C16 | C20 | 178.3° | 179.8° |
| O27 | C12 | C16 | O28 | 2.3° | 0.3° |
| C12 | O27 | C32 | H32 | 106.7° | 60.0° |
| C12 | O27 | C32 | H32A | 13.3° | 60.0° |
| C12 | O27 | C32 | H32B | 133.3° | 179.9° |
| C13 | C24 | C26 | C14 | 0.4° | 0.0° |
| C13 | C24 | C26 | H24 | 180.0° | 180.0° |
| C13 | C24 | C26 | H26 | 179.6° | 180.0° |
| C14 | C26 | C24 | H26 | 180.0° | 180.0° |
| C26 | C14 | N10 | HN10 | 144.9° | 5.3° |
| C14 | C26 | C24 | H24 | 179.7° | 180.0° |
| C15 | C19 | C18 | H19 | 180.0° | 180.0° |
| C15 | C19 | C18 | C20 | 0.6° | 0.1° |
| C15 | C19 | C18 | N21 | 179.7° | 180.0° |
| C19 | C15 | O29 | C34 | 1.5° | 0.0° |
| O29 | C15 | C19 | C18 | 180.0° | 180.0° |
| O29 | C15 | C19 | H19 | 0.0° | 0.0° |
| C15 | O29 | C34 | H34 | 107.4° | 60.0° |
| C15 | O29 | C34 | H34A | 12.5° | 60.0° |
| C15 | O29 | C34 | H34B | 132.6° | 180.0° |
| C16 | C20 | C18 | C19 | 0.8° | 0.1° |
| C16 | C20 | C18 | H20 | 180.0° | 180.0° |
| C16 | C20 | C18 | N21 | 179.9° | 180.0° |
| C20 | C16 | O28 | C33 | 5.5° | 0.1° |
| O28 | C16 | C20 | C18 | 179.3° | 180.0° |
| O28 | C16 | C20 | H20 | 0.7° | 0.0° |
| C16 | O28 | C33 | H33 | 121.0° | 59.9° |
| C16 | O28 | C33 | H33A | 119.0° | 180.0° |
| C16 | O28 | C33 | H33B | 1.0° | 60.1° |
| C19 | C18 | C20 | N21 | 179.1° | 180.0° |
| C19 | C18 | C20 | H20 | 179.2° | 179.9° |
| C19 | C18 | N21 | HN21 | 23.1° | 146.9° |
| C20 | C18 | C19 | H19 | 179.4° | 180.0° |
| C20 | C18 | N21 | HN21 | 156.1° | 33.1° |
| N21 | C18 | C19 | H19 | 0.3° | 0.0° |
| N21 | C18 | C20 | H20 | 0.1° | 0.0° |
| O27 | C32 | H32 | H32A | 120.0° | 120.0° |
| O27 | C32 | H32 | H32B | 120.0° | 120.0° |
| O27 | C32 | H32A | H32B | 120.0° | 120.0° |
| O28 | C33 | H33 | H33A | 120.0° | 120.1° |
| O28 | C33 | H33 | H33B | 120.0° | 120.0° |
| O28 | C33 | H33A | H33B | 120.0° | 120.0° |
| O29 | C34 | H34 | H34A | 120.0° | 120.0° |
| O29 | C34 | H34 | H34B | 120.0° | 120.0° |
| O29 | C34 | H34A | H34B | 120.0° | 120.0° |
| H24 | C24 | C26 | H26 | 0.3° | 0.0° |
| H30 | C30 | H30A | H30B | 120.0° | 120.0° |
| H31 | C31 | H31A | H31B | 120.0° | 120.0° |
| H32 | C32 | H32A | H32B | 120.0° | 119.9° |
| H33 | C33 | H33A | H33B | 120.0° | 119.9° |
| H34 | C34 | H34A | H34B | 120.0° | 120.0° |
