XRA
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N1 | C2 | doub | 1.34Å | 1.35Å | Aromatic |
N1 | C6 | sing | 1.32Å | 1.36Å | Aromatic |
O1 | C8 | sing | 1.36Å | 1.37Å | |
O1 | C12 | sing | 1.43Å | 1.43Å | |
C2 | C3 | sing | 1.42Å | 1.48Å | Aromatic |
C2 | C7 | sing | 1.40Å | 1.38Å | Aromatic |
N2 | C4 | sing | 1.33Å | 1.36Å | Aromatic |
N2 | C6 | doub | 1.33Å | 1.36Å | Aromatic |
O2 | C9 | sing | 1.36Å | 1.38Å | |
O2 | C14 | sing | 1.43Å | 1.43Å | |
C3 | C4 | doub | 1.42Å | 1.48Å | Aromatic |
C3 | C10 | sing | 1.40Å | 1.40Å | Aromatic |
N3 | C4 | sing | 1.38Å | 1.35Å | |
O3 | C22 | doub | 1.22Å | 1.22Å | |
N4 | C6 | sing | 1.38Å | 1.40Å | |
N4 | C17 | sing | 1.47Å | 1.46Å | |
N4 | C21 | sing | 1.47Å | 1.46Å | |
O4 | C23 | sing | 1.35Å | 1.37Å | Aromatic |
O4 | C25 | sing | 1.34Å | 1.48Å | Aromatic |
N5 | C18 | sing | 1.47Å | 1.46Å | |
N5 | C20 | sing | 1.47Å | 1.47Å | |
N5 | C22 | sing | 1.35Å | 1.34Å | |
C7 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
C8 | C9 | sing | 1.40Å | 1.50Å | Aromatic |
C9 | C10 | doub | 1.37Å | 1.40Å | Aromatic |
C17 | C18 | sing | 1.53Å | 1.52Å | |
C20 | C21 | sing | 1.53Å | 1.53Å | |
C22 | C23 | sing | 1.47Å | 1.49Å | |
C23 | C27 | doub | 1.37Å | 1.39Å | Aromatic |
C25 | C26 | doub | 1.35Å | 1.38Å | Aromatic |
C26 | C27 | sing | 1.40Å | 1.38Å | Aromatic |
N3 | HN3 | sing | 0.97Å | 1.00Å | |
N3 | HN3A | sing | 0.97Å | 1.00Å | |
C7 | H7 | sing | 1.08Å | 1.08Å | |
C10 | H10 | sing | 1.08Å | 1.08Å | |
C12 | H12 | sing | 1.09Å | 1.10Å | |
C12 | H12A | sing | 1.09Å | 1.10Å | |
C12 | H12B | sing | 1.09Å | 1.10Å | |
C14 | H14 | sing | 1.09Å | 1.10Å | |
C14 | H14A | sing | 1.09Å | 1.10Å | |
C14 | H14B | sing | 1.09Å | 1.10Å | |
C17 | H17 | sing | 1.09Å | 1.10Å | |
C17 | H17A | sing | 1.09Å | 1.10Å | |
C18 | H18 | sing | 1.09Å | 1.10Å | |
C18 | H18A | sing | 1.09Å | 1.10Å | |
C20 | H20 | sing | 1.09Å | 1.10Å | |
C20 | H20A | sing | 1.09Å | 1.10Å | |
C21 | H21 | sing | 1.09Å | 1.10Å | |
C21 | H21A | sing | 1.09Å | 1.10Å | |
C25 | H25 | sing | 1.08Å | 1.08Å | |
C26 | H26 | sing | 1.08Å | 1.08Å | |
C27 | H27 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | N1 | C6 | 121.2° | 120.4° |
N1 | C2 | C3 | 119.7° | 118.8° |
N1 | C2 | C7 | 120.7° | 121.7° |
N1 | C6 | N2 | 122.1° | 122.7° |
N1 | C6 | N4 | 117.9° | 118.6° |
C8 | O1 | C12 | 119.1° | 117.0° |
O1 | C8 | C7 | 118.2° | 119.7° |
O1 | C8 | C9 | 120.9° | 119.6° |
O1 | C12 | H12 | 109.5° | 109.5° |
O1 | C12 | H12A | 109.5° | 109.5° |
O1 | C12 | H12B | 109.5° | 109.4° |
C3 | C2 | C7 | 119.6° | 119.4° |
C2 | C3 | C4 | 116.0° | 118.3° |
C2 | C3 | C10 | 121.0° | 119.9° |
C2 | C7 | C8 | 120.1° | 119.6° |
C2 | C7 | H7 | 120.0° | 120.3° |
C4 | N2 | C6 | 122.4° | 121.4° |
N2 | C4 | C3 | 118.6° | 118.4° |
N2 | C4 | N3 | 121.0° | 120.8° |
N2 | C6 | N4 | 120.0° | 118.6° |
C9 | O2 | C14 | 125.2° | 117.0° |
O2 | C9 | C8 | 118.7° | 119.6° |
O2 | C9 | C10 | 122.5° | 119.6° |
O2 | C14 | H14 | 109.5° | 109.4° |
O2 | C14 | H14A | 109.5° | 109.5° |
O2 | C14 | H14B | 109.4° | 109.5° |
C4 | C3 | C10 | 123.0° | 121.8° |
C3 | C4 | N3 | 120.4° | 120.8° |
C3 | C10 | C9 | 119.6° | 119.7° |
C3 | C10 | H10 | 120.2° | 120.1° |
C4 | N3 | HN3 | 109.5° | 120.0° |
C4 | N3 | HN3A | 109.4° | 120.0° |
O3 | C22 | N5 | 121.4° | 120.0° |
O3 | C22 | C23 | 117.5° | 120.0° |
C6 | N4 | C17 | 119.3° | 111.0° |
C6 | N4 | C21 | 121.0° | 111.0° |
C17 | N4 | C21 | 119.8° | 111.3° |
N4 | C17 | C18 | 103.5° | 109.3° |
N4 | C17 | H17 | 111.5° | 109.5° |
N4 | C17 | H17A | 111.5° | 109.5° |
N4 | C21 | C20 | 106.1° | 109.4° |
N4 | C21 | H21 | 110.6° | 109.6° |
N4 | C21 | H21A | 110.6° | 109.5° |
C23 | O4 | C25 | 104.3° | 109.4° |
O4 | C23 | C22 | 116.0° | 126.0° |
O4 | C23 | C27 | 111.6° | 108.0° |
O4 | C25 | C26 | 107.6° | 108.8° |
O4 | C25 | H25 | 126.2° | 125.6° |
C18 | N5 | C20 | 117.0° | 118.3° |
C18 | N5 | C22 | 120.5° | 120.9° |
N5 | C18 | C17 | 105.7° | 108.5° |
N5 | C18 | H18 | 110.7° | 109.6° |
N5 | C18 | H18A | 110.7° | 109.6° |
C20 | N5 | C22 | 122.5° | 120.8° |
N5 | C20 | C21 | 109.7° | 108.5° |
N5 | C20 | H20 | 109.4° | 109.7° |
N5 | C20 | H20A | 109.4° | 109.6° |
N5 | C22 | C23 | 121.1° | 120.0° |
C7 | C8 | C9 | 121.0° | 120.7° |
C8 | C7 | H7 | 120.0° | 120.2° |
C8 | C9 | C10 | 118.8° | 120.8° |
C9 | C10 | H10 | 120.2° | 120.2° |
C18 | C17 | H17 | 111.5° | 109.5° |
C18 | C17 | H17A | 111.5° | 109.5° |
C17 | C18 | H18 | 110.7° | 109.7° |
C17 | C18 | H18A | 110.7° | 109.6° |
C21 | C20 | H20 | 109.4° | 109.7° |
C21 | C20 | H20A | 109.4° | 109.6° |
C20 | C21 | H21 | 110.6° | 109.5° |
C20 | C21 | H21A | 110.6° | 109.4° |
C22 | C23 | C27 | 132.4° | 126.0° |
C23 | C27 | C26 | 107.7° | 106.7° |
C23 | C27 | H27 | 126.1° | 126.6° |
C25 | C26 | C27 | 108.8° | 107.1° |
C26 | C25 | H25 | 126.2° | 125.6° |
C25 | C26 | H26 | 125.6° | 126.4° |
C27 | C26 | H26 | 125.6° | 126.5° |
C26 | C27 | H27 | 126.1° | 126.7° |
HN3 | N3 | HN3A | 109.5° | 120.0° |
H12 | C12 | H12A | 109.5° | 109.5° |
H12 | C12 | H12B | 109.4° | 109.6° |
H12A | C12 | H12B | 109.5° | 109.4° |
H14 | C14 | H14A | 109.4° | 109.5° |
H14 | C14 | H14B | 109.5° | 109.4° |
H14A | C14 | H14B | 109.5° | 109.5° |
H17 | C17 | H17A | 107.4° | 109.5° |
H18 | C18 | H18A | 108.2° | 109.8° |
H20 | C20 | H20A | 109.5° | 109.8° |
H21 | C21 | H21A | 108.3° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N1 | C2 | C3 | C7 | 179.8° | 180.0° |
C2 | N1 | C6 | N2 | 0.2° | 0.0° |
N1 | C2 | C3 | C4 | 0.2° | 0.0° |
N1 | C2 | C3 | C10 | 179.5° | 180.0° |
C2 | N1 | C6 | N4 | 179.8° | 180.0° |
N1 | C2 | C7 | C8 | 179.7° | 180.0° |
N1 | C2 | C7 | H7 | 0.3° | 0.0° |
C6 | N1 | C2 | C3 | 0.2° | 0.0° |
C6 | N1 | C2 | C7 | 180.0° | 180.0° |
N1 | C6 | N2 | C4 | 0.7° | 0.1° |
N1 | C6 | N2 | N4 | 179.6° | 180.0° |
N1 | C6 | N4 | C17 | 58.0° | 180.0° |
N1 | C6 | N4 | C21 | 121.0° | 55.7° |
O1 | C8 | C7 | C2 | 179.7° | 180.0° |
O1 | C8 | C9 | O2 | 0.1° | 0.0° |
O1 | C8 | C7 | C9 | 179.9° | 180.0° |
O1 | C8 | C9 | C10 | 179.4° | 180.0° |
O1 | C8 | C7 | H7 | 0.3° | 0.0° |
C8 | O1 | C12 | H12 | 180.0° | 179.9° |
C8 | O1 | C12 | H12A | 60.0° | 59.9° |
C8 | O1 | C12 | H12B | 60.0° | 60.0° |
C12 | O1 | C8 | C7 | 45.1° | 0.0° |
C12 | O1 | C8 | C9 | 134.8° | 179.9° |
O1 | C12 | H12 | H12A | 120.0° | 120.0° |
O1 | C12 | H12 | H12B | 120.0° | 120.0° |
O1 | C12 | H12A | H12B | 120.0° | 119.9° |
C2 | C3 | C4 | N2 | 0.2° | 0.0° |
C2 | C3 | C4 | C10 | 179.7° | 179.9° |
C2 | C3 | C4 | N3 | 179.8° | 180.0° |
C3 | C2 | C7 | C8 | 0.1° | 0.0° |
C2 | C3 | C10 | C9 | 0.5° | 0.0° |
C3 | C2 | C7 | H7 | 179.9° | 180.0° |
C2 | C3 | C10 | H10 | 179.5° | 180.0° |
C7 | C2 | C3 | C4 | 180.0° | 180.0° |
C7 | C2 | C3 | C10 | 0.2° | 0.0° |
C2 | C7 | C8 | H7 | 180.0° | 180.0° |
C2 | C7 | C8 | C9 | 0.2° | 0.0° |
N2 | C4 | C3 | N3 | 179.6° | 179.9° |
N2 | C4 | C3 | C10 | 179.9° | 179.9° |
C4 | N2 | C6 | N4 | 179.8° | 179.9° |
N2 | C4 | N3 | HN3 | 0.0° | 0.1° |
N2 | C4 | N3 | HN3A | 120.0° | 180.0° |
C6 | N2 | C4 | C3 | 0.6° | 0.1° |
C6 | N2 | C4 | N3 | 179.8° | 180.0° |
N2 | C6 | N4 | C17 | 121.6° | 0.0° |
N2 | C6 | N4 | C21 | 59.4° | 124.3° |
O2 | C9 | C10 | C3 | 179.9° | 180.0° |
O2 | C9 | C8 | C7 | 180.0° | 180.0° |
O2 | C9 | C8 | C10 | 179.5° | 180.0° |
O2 | C9 | C10 | H10 | 0.2° | 0.0° |
C9 | O2 | C14 | H14 | 180.0° | 60.0° |
C9 | O2 | C14 | H14A | 60.0° | 179.9° |
C9 | O2 | C14 | H14B | 60.0° | 60.0° |
C14 | O2 | C9 | C8 | 174.1° | 180.0° |
C14 | O2 | C9 | C10 | 6.4° | 0.0° |
O2 | C14 | H14 | H14A | 120.0° | 120.0° |
O2 | C14 | H14 | H14B | 120.0° | 120.0° |
O2 | C14 | H14A | H14B | 120.0° | 120.1° |
C4 | C3 | C10 | C9 | 179.8° | 180.0° |
C3 | C4 | N3 | HN3 | 179.6° | 180.0° |
C3 | C4 | N3 | HN3A | 59.6° | 0.0° |
C4 | C3 | C10 | H10 | 0.2° | 0.1° |
C10 | C3 | C4 | N3 | 0.4° | 0.0° |
C3 | C10 | C9 | C8 | 0.6° | 0.0° |
C3 | C10 | C9 | H10 | 180.0° | 180.0° |
C4 | N3 | HN3 | HN3A | 120.0° | 179.9° |
O3 | C22 | C23 | O4 | 113.0° | 172.5° |
O3 | C22 | N5 | C18 | 5.1° | 6.9° |
O3 | C22 | N5 | C20 | 175.2° | 173.0° |
O3 | C22 | N5 | C23 | 179.5° | 179.9° |
O3 | C22 | C23 | C27 | 66.8° | 7.5° |
C6 | N4 | C17 | C21 | 179.1° | 124.2° |
C6 | N4 | C17 | C18 | 131.0° | 172.7° |
C6 | N4 | C21 | C20 | 166.8° | 172.8° |
C6 | N4 | C17 | H17 | 11.0° | 67.3° |
C6 | N4 | C17 | H17A | 109.1° | 52.8° |
C6 | N4 | C21 | H21 | 46.8° | 52.8° |
C6 | N4 | C21 | H21A | 73.2° | 67.4° |
N4 | C17 | C18 | N5 | 68.9° | 53.8° |
N4 | C17 | C18 | H17 | 120.0° | 119.9° |
N4 | C17 | C18 | H17A | 120.0° | 119.9° |
C17 | N4 | C21 | C20 | 14.2° | 63.1° |
N4 | C17 | H17 | H17A | 122.4° | 120.1° |
N4 | C17 | C18 | H18 | 171.1° | 65.8° |
N4 | C17 | C18 | H18A | 51.1° | 173.5° |
C17 | N4 | C21 | H21 | 134.2° | 176.9° |
C17 | N4 | C21 | H21A | 105.8° | 56.8° |
N4 | C21 | C20 | N5 | 57.1° | 53.8° |
C21 | N4 | C17 | C18 | 48.1° | 63.1° |
N4 | C21 | C20 | H21 | 120.0° | 120.0° |
N4 | C21 | C20 | H21A | 120.0° | 120.0° |
C21 | N4 | C17 | H17 | 168.1° | 56.8° |
C21 | N4 | C17 | H17A | 71.9° | 176.9° |
N4 | C21 | C20 | H20 | 177.2° | 173.5° |
N4 | C21 | C20 | H20A | 62.9° | 65.9° |
N4 | C21 | H21 | H21A | 121.4° | 120.2° |
O4 | C23 | C22 | N5 | 67.5° | 7.4° |
O4 | C23 | C22 | C27 | 179.8° | 180.0° |
C23 | O4 | C25 | C26 | 0.2° | 0.0° |
O4 | C23 | C27 | C26 | 0.2° | 0.0° |
C23 | O4 | C25 | H25 | 179.9° | 180.0° |
O4 | C23 | C27 | H27 | 179.8° | 179.9° |
C25 | O4 | C23 | C22 | 180.0° | 180.0° |
C25 | O4 | C23 | C27 | 0.2° | 0.0° |
O4 | C25 | C26 | H25 | 180.0° | 180.0° |
O4 | C25 | C26 | C27 | 0.0° | 0.0° |
O4 | C25 | C26 | H26 | 180.0° | 180.0° |
C18 | N5 | C20 | C22 | 179.7° | 179.9° |
N5 | C18 | C17 | H18 | 120.0° | 119.7° |
N5 | C18 | C17 | H18A | 120.0° | 119.7° |
C18 | N5 | C20 | C21 | 35.6° | 51.1° |
C18 | N5 | C22 | C23 | 175.3° | 173.0° |
N5 | C18 | C17 | H17 | 171.1° | 66.1° |
N5 | C18 | C17 | H17A | 51.1° | 173.8° |
N5 | C18 | H18 | H18A | 121.5° | 120.4° |
C18 | N5 | C20 | H20 | 155.7° | 170.9° |
C18 | N5 | C20 | H20A | 84.4° | 68.5° |
C20 | N5 | C18 | C17 | 28.2° | 51.2° |
N5 | C20 | C21 | H20 | 120.0° | 119.8° |
N5 | C20 | C21 | H20A | 120.0° | 119.6° |
C20 | N5 | C22 | C23 | 4.3° | 7.1° |
C20 | N5 | C18 | H18 | 148.2° | 68.6° |
C20 | N5 | C18 | H18A | 91.8° | 170.9° |
N5 | C20 | H20 | H20A | 119.9° | 120.5° |
N5 | C20 | C21 | H21 | 177.1° | 173.8° |
N5 | C20 | C21 | H21A | 62.9° | 66.2° |
C22 | N5 | C18 | C17 | 151.5° | 128.7° |
C22 | N5 | C20 | C21 | 144.7° | 128.8° |
N5 | C22 | C23 | C27 | 112.7° | 172.6° |
C22 | N5 | C18 | H18 | 31.5° | 111.5° |
C22 | N5 | C18 | H18A | 88.5° | 9.0° |
C22 | N5 | C20 | H20 | 24.6° | 9.0° |
C22 | N5 | C20 | H20A | 95.3° | 111.6° |
C7 | C8 | C9 | C10 | 0.5° | 0.0° |
C9 | C8 | C7 | H7 | 179.8° | 180.0° |
C8 | C9 | C10 | H10 | 179.4° | 179.9° |
C18 | C17 | H17 | H17A | 122.4° | 120.1° |
C17 | C18 | H18 | H18A | 121.5° | 120.5° |
C21 | C20 | H20 | H20A | 119.9° | 120.5° |
C20 | C21 | H21 | H21A | 121.4° | 119.9° |
C22 | C23 | C27 | C26 | 180.0° | 180.0° |
C22 | C23 | C27 | H27 | 0.0° | 0.1° |
C23 | C27 | C26 | C25 | 0.1° | 0.0° |
C23 | C27 | C26 | H27 | 180.0° | 179.9° |
C23 | C27 | C26 | H26 | 179.9° | 180.0° |
C25 | C26 | C27 | H26 | 180.0° | 180.0° |
C25 | C26 | C27 | H27 | 179.9° | 180.0° |
C27 | C26 | C25 | H25 | 180.0° | 180.0° |
H12 | C12 | H12A | H12B | 120.0° | 120.1° |
H14 | C14 | H14A | H14B | 120.0° | 120.0° |
H17 | C17 | C18 | H18 | 51.1° | 174.2° |
H17 | C17 | C18 | H18A | 68.9° | 53.6° |
H17A | C17 | C18 | H18 | 68.9° | 54.1° |
H17A | C17 | C18 | H18A | 171.1° | 66.6° |
H20 | C20 | C21 | H21 | 62.8° | 66.4° |
H20 | C20 | C21 | H21A | 57.1° | 53.6° |
H20A | C20 | C21 | H21 | 57.1° | 54.1° |
H20A | C20 | C21 | H21A | 177.1° | 174.2° |
H25 | C25 | C26 | H26 | 0.0° | 0.0° |
H26 | C26 | C27 | H27 | 0.1° | 0.0° |