939
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N1 | C2 | sing | 1.33Å | 1.30Å | Aromatic |
N1 | C6 | doub | 1.32Å | 1.41Å | Aromatic |
C2 | N3 | doub | 1.32Å | 1.42Å | Aromatic |
C2 | N7 | sing | 1.38Å | 1.40Å | |
N3 | C4 | sing | 1.33Å | 1.28Å | Aromatic |
C4 | C5 | doub | 1.40Å | 1.47Å | Aromatic |
C4 | C8 | sing | 1.48Å | 1.49Å | |
C5 | C6 | sing | 1.38Å | 1.34Å | Aromatic |
N7 | C16 | sing | 1.40Å | 1.44Å | |
C8 | N9 | sing | 1.37Å | 1.43Å | Aromatic |
C8 | C12 | doub | 1.36Å | 1.33Å | Aromatic |
N9 | C10 | sing | 1.35Å | 1.39Å | Aromatic |
N9 | C27 | sing | 1.46Å | 1.44Å | |
C10 | C11 | doub | 1.38Å | 1.33Å | Aromatic |
C11 | C12 | sing | 1.42Å | 1.46Å | Aromatic |
C11 | C13 | sing | 1.47Å | 1.47Å | |
C13 | N14 | sing | 1.35Å | 1.38Å | |
C13 | O15 | doub | 1.22Å | 1.23Å | |
C16 | C17 | sing | 1.39Å | 1.34Å | Aromatic |
C16 | C21 | doub | 1.39Å | 1.51Å | Aromatic |
C17 | C18 | doub | 1.38Å | 1.51Å | Aromatic |
C17 | O22 | sing | 1.36Å | 1.45Å | |
C18 | C19 | sing | 1.38Å | 1.35Å | Aromatic |
C19 | C20 | doub | 1.39Å | 1.49Å | Aromatic |
C20 | C21 | sing | 1.39Å | 1.38Å | Aromatic |
C20 | N28 | sing | 1.40Å | 1.45Å | |
O22 | C23 | sing | 1.43Å | 1.46Å | |
C23 | F24 | sing | 1.40Å | 1.37Å | |
C23 | F25 | sing | 1.40Å | 1.39Å | |
C23 | F26 | sing | 1.40Å | 1.37Å | |
N28 | C29 | sing | 1.47Å | 1.48Å | |
N28 | C33 | sing | 1.47Å | 1.48Å | |
C29 | C30 | sing | 1.53Å | 1.55Å | |
C30 | N31 | sing | 1.47Å | 1.50Å | |
N31 | C32 | sing | 1.47Å | 1.47Å | |
N31 | C34 | sing | 1.47Å | 1.48Å | |
C32 | C33 | sing | 1.53Å | 1.56Å | |
C6 | H6 | sing | 1.08Å | 1.08Å | |
N7 | H7 | sing | 0.97Å | 1.00Å | |
C5 | H5 | sing | 1.08Å | 1.08Å | |
C12 | H12 | sing | 1.08Å | 1.08Å | |
C10 | H10 | sing | 1.08Å | 1.08Å | |
C27 | H271 | sing | 1.09Å | 1.10Å | |
C27 | H272 | sing | 1.09Å | 1.10Å | |
C27 | H273 | sing | 1.09Å | 1.10Å | |
N14 | H141 | sing | 0.97Å | 1.00Å | |
N14 | H142 | sing | 0.97Å | 1.00Å | |
C21 | H21 | sing | 1.08Å | 1.08Å | |
C18 | H18 | sing | 1.08Å | 1.08Å | |
C19 | H19 | sing | 1.08Å | 1.08Å | |
C29 | H291 | sing | 1.09Å | 1.10Å | |
C29 | H292 | sing | 1.09Å | 1.10Å | |
C33 | H331 | sing | 1.09Å | 1.10Å | |
C33 | H332 | sing | 1.09Å | 1.10Å | |
C30 | H301 | sing | 1.09Å | 1.10Å | |
C30 | H302 | sing | 1.09Å | 1.10Å | |
C32 | H321 | sing | 1.09Å | 1.10Å | |
C32 | H322 | sing | 1.09Å | 1.10Å | |
C34 | H341 | sing | 1.09Å | 1.10Å | |
C34 | H342 | sing | 1.09Å | 1.10Å | |
C34 | H343 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | N1 | C6 | 120.6° | 121.0° |
N1 | C2 | N3 | 120.7° | 121.7° |
N1 | C2 | N7 | 118.5° | 119.2° |
N1 | C6 | C5 | 119.4° | 119.3° |
N1 | C6 | H6 | 120.3° | 120.3° |
N3 | C2 | N7 | 120.8° | 119.1° |
C2 | N3 | C4 | 121.7° | 120.6° |
C2 | N7 | C16 | 127.1° | 120.0° |
C2 | N7 | H7 | 116.5° | 120.0° |
N3 | C4 | C5 | 118.5° | 118.9° |
N3 | C4 | C8 | 119.7° | 120.5° |
C5 | C4 | C8 | 121.8° | 120.5° |
C4 | C5 | C6 | 119.1° | 118.4° |
C4 | C5 | H5 | 120.4° | 120.8° |
C4 | C8 | N9 | 127.0° | 125.8° |
C4 | C8 | C12 | 124.6° | 125.8° |
C5 | C6 | H6 | 120.3° | 120.4° |
C6 | C5 | H5 | 120.5° | 120.8° |
N7 | C16 | C17 | 115.9° | 120.1° |
N7 | C16 | C21 | 124.2° | 120.0° |
C16 | N7 | H7 | 116.4° | 120.0° |
N9 | C8 | C12 | 108.3° | 108.4° |
C8 | N9 | C10 | 109.2° | 109.2° |
C8 | N9 | C27 | 127.3° | 125.4° |
C8 | C12 | C11 | 105.7° | 107.0° |
C8 | C12 | H12 | 127.2° | 126.5° |
C10 | N9 | C27 | 123.5° | 125.4° |
N9 | C10 | C11 | 106.1° | 108.3° |
N9 | C10 | H10 | 127.0° | 125.8° |
N9 | C27 | H271 | 109.5° | 109.5° |
N9 | C27 | H272 | 109.4° | 109.5° |
N9 | C27 | H273 | 109.5° | 109.5° |
C10 | C11 | C12 | 110.7° | 107.0° |
C10 | C11 | C13 | 124.5° | 126.5° |
C11 | C10 | H10 | 127.0° | 125.9° |
C12 | C11 | C13 | 124.7° | 126.5° |
C11 | C12 | H12 | 127.2° | 126.5° |
C11 | C13 | N14 | 119.7° | 120.1° |
C11 | C13 | O15 | 120.9° | 119.9° |
N14 | C13 | O15 | 119.4° | 120.0° |
C13 | N14 | H141 | 120.0° | 120.0° |
C13 | N14 | H142 | 120.0° | 120.0° |
C17 | C16 | C21 | 119.9° | 119.9° |
C16 | C17 | C18 | 119.5° | 120.0° |
C16 | C17 | O22 | 116.1° | 120.0° |
C16 | C21 | C20 | 120.7° | 119.9° |
C16 | C21 | H21 | 119.7° | 120.0° |
C18 | C17 | O22 | 124.5° | 120.0° |
C17 | C18 | C19 | 120.7° | 120.1° |
C17 | C18 | H18 | 119.7° | 120.0° |
C17 | O22 | C23 | 117.2° | 117.0° |
C18 | C19 | C20 | 120.8° | 120.1° |
C19 | C18 | H18 | 119.6° | 119.9° |
C18 | C19 | H19 | 119.6° | 120.0° |
C19 | C20 | C21 | 118.6° | 120.0° |
C19 | C20 | N28 | 119.1° | 120.0° |
C20 | C19 | H19 | 119.6° | 119.9° |
C21 | C20 | N28 | 122.4° | 120.0° |
C20 | C21 | H21 | 119.7° | 120.1° |
C20 | N28 | C29 | 119.2° | 111.0° |
C20 | N28 | C33 | 119.0° | 111.0° |
O22 | C23 | F24 | 110.3° | 109.5° |
O22 | C23 | F25 | 111.9° | 109.5° |
O22 | C23 | F26 | 108.8° | 109.5° |
F24 | C23 | F25 | 109.2° | 109.5° |
F24 | C23 | F26 | 108.5° | 109.4° |
F25 | C23 | F26 | 108.1° | 109.5° |
C29 | N28 | C33 | 121.7° | 110.9° |
N28 | C29 | C30 | 113.6° | 109.3° |
N28 | C29 | H291 | 108.1° | 109.5° |
N28 | C29 | H292 | 108.1° | 109.5° |
N28 | C33 | C32 | 114.2° | 109.3° |
N28 | C33 | H331 | 107.9° | 109.5° |
N28 | C33 | H332 | 107.9° | 109.5° |
C29 | C30 | N31 | 111.9° | 109.4° |
C30 | C29 | H291 | 108.1° | 109.5° |
C30 | C29 | H292 | 108.1° | 109.5° |
C29 | C30 | H301 | 108.7° | 109.5° |
C29 | C30 | H302 | 108.7° | 109.5° |
C30 | N31 | C32 | 108.9° | 110.9° |
C30 | N31 | C34 | 109.8° | 111.0° |
N31 | C30 | H301 | 108.7° | 109.5° |
N31 | C30 | H302 | 108.7° | 109.5° |
C32 | N31 | C34 | 108.5° | 111.0° |
N31 | C32 | C33 | 112.0° | 109.4° |
N31 | C32 | H321 | 108.7° | 109.5° |
N31 | C32 | H322 | 108.6° | 109.5° |
N31 | C34 | H341 | 109.5° | 109.5° |
N31 | C34 | H342 | 109.4° | 109.5° |
N31 | C34 | H343 | 109.5° | 109.4° |
C32 | C33 | H331 | 107.9° | 109.5° |
C32 | C33 | H332 | 107.9° | 109.5° |
C33 | C32 | H321 | 108.6° | 109.5° |
C33 | C32 | H322 | 108.7° | 109.5° |
H271 | C27 | H272 | 109.5° | 109.5° |
H271 | C27 | H273 | 109.4° | 109.5° |
H272 | C27 | H273 | 109.5° | 109.4° |
H141 | N14 | H142 | 120.0° | 120.0° |
H291 | C29 | H292 | 110.8° | 109.5° |
H331 | C33 | H332 | 111.0° | 109.5° |
H301 | C30 | H302 | 110.2° | 109.5° |
H321 | C32 | H322 | 110.3° | 109.5° |
H341 | C34 | H342 | 109.4° | 109.5° |
H341 | C34 | H343 | 109.5° | 109.5° |
H342 | C34 | H343 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N1 | C2 | N3 | N7 | 179.5° | 180.0° |
N1 | C2 | N3 | C4 | 0.1° | 0.0° |
C2 | N1 | C6 | C5 | 0.2° | 0.0° |
N1 | C2 | N7 | C16 | 174.5° | 5.6° |
C2 | N1 | C6 | H6 | 179.7° | 180.0° |
N1 | C2 | N7 | H7 | 5.5° | 174.4° |
C6 | N1 | C2 | N3 | 0.0° | 0.0° |
C6 | N1 | C2 | N7 | 179.6° | 180.0° |
N1 | C6 | C5 | C4 | 0.3° | 0.0° |
N1 | C6 | C5 | H6 | 180.0° | 180.0° |
N1 | C6 | C5 | H5 | 179.7° | 179.9° |
C2 | N3 | C4 | C5 | 0.0° | 0.1° |
C2 | N3 | C4 | C8 | 178.7° | 180.0° |
N3 | C2 | N7 | C16 | 5.0° | 174.4° |
N3 | C2 | N7 | H7 | 175.0° | 5.6° |
N7 | C2 | N3 | C4 | 179.4° | 180.0° |
C2 | N7 | C16 | H7 | 180.0° | 180.0° |
C2 | N7 | C16 | C17 | 144.9° | 147.6° |
C2 | N7 | C16 | C21 | 35.7° | 32.1° |
N3 | C4 | C5 | C8 | 178.7° | 180.0° |
N3 | C4 | C5 | C6 | 0.2° | 0.1° |
N3 | C4 | C8 | N9 | 15.6° | 5.2° |
N3 | C4 | C8 | C12 | 162.9° | 175.1° |
N3 | C4 | C5 | H5 | 179.8° | 180.0° |
C4 | C5 | C6 | H5 | 180.0° | 179.9° |
C5 | C4 | C8 | N9 | 165.7° | 174.7° |
C5 | C4 | C8 | C12 | 15.9° | 4.9° |
C4 | C5 | C6 | H6 | 179.7° | 180.0° |
C8 | C4 | C5 | C6 | 178.9° | 180.0° |
C4 | C8 | N9 | C12 | 178.7° | 179.7° |
C4 | C8 | N9 | C10 | 178.7° | 180.0° |
C4 | C8 | N9 | C27 | 0.8° | 0.1° |
C4 | C8 | C12 | C11 | 178.6° | 179.8° |
C8 | C4 | C5 | H5 | 1.1° | 0.1° |
C4 | C8 | C12 | H12 | 1.4° | 0.0° |
N7 | C16 | C17 | C21 | 179.4° | 179.7° |
N7 | C16 | C17 | C18 | 179.6° | 180.0° |
N7 | C16 | C17 | O22 | 0.1° | 0.1° |
N7 | C16 | C21 | C20 | 179.5° | 179.7° |
N7 | C16 | C21 | H21 | 0.5° | 0.1° |
C8 | N9 | C10 | C27 | 179.6° | 180.0° |
C8 | N9 | C10 | C11 | 0.2° | 0.0° |
N9 | C8 | C12 | C11 | 0.1° | 0.5° |
N9 | C8 | C12 | H12 | 179.9° | 179.7° |
C8 | N9 | C10 | H10 | 179.9° | 179.9° |
C8 | N9 | C27 | H271 | 180.0° | 81.8° |
C8 | N9 | C27 | H272 | 60.0° | 158.3° |
C8 | N9 | C27 | H273 | 60.0° | 38.3° |
C12 | C8 | N9 | C10 | 0.1° | 0.3° |
C12 | C8 | N9 | C27 | 179.5° | 179.7° |
C8 | C12 | C11 | C10 | 0.2° | 0.5° |
C8 | C12 | C11 | H12 | 180.0° | 179.8° |
C8 | C12 | C11 | C13 | 179.2° | 179.8° |
N9 | C10 | C11 | H10 | 180.0° | 179.9° |
N9 | C10 | C11 | C12 | 0.2° | 0.3° |
N9 | C10 | C11 | C13 | 179.2° | 180.0° |
C10 | N9 | C27 | H271 | 0.5° | 98.3° |
C10 | N9 | C27 | H272 | 120.5° | 21.7° |
C10 | N9 | C27 | H273 | 119.5° | 141.7° |
C27 | N9 | C10 | C11 | 179.4° | 180.0° |
C27 | N9 | C10 | H10 | 0.6° | 0.1° |
N9 | C27 | H271 | H272 | 120.0° | 120.0° |
N9 | C27 | H271 | H273 | 120.0° | 120.0° |
N9 | C27 | H272 | H273 | 120.0° | 120.0° |
C10 | C11 | C12 | C13 | 179.4° | 179.7° |
C10 | C11 | C13 | N14 | 30.1° | 0.0° |
C10 | C11 | C13 | O15 | 151.8° | 180.0° |
C10 | C11 | C12 | H12 | 179.8° | 179.7° |
C12 | C11 | C13 | N14 | 149.2° | 179.7° |
C12 | C11 | C13 | O15 | 28.9° | 0.3° |
C12 | C11 | C10 | H10 | 179.8° | 179.8° |
C11 | C13 | N14 | O15 | 178.1° | 180.0° |
C13 | C11 | C12 | H12 | 0.8° | 0.0° |
C13 | C11 | C10 | H10 | 0.8° | 0.1° |
C11 | C13 | N14 | H141 | 178.1° | 0.0° |
C11 | C13 | N14 | H142 | 1.9° | 180.0° |
C13 | N14 | H141 | H142 | 180.0° | 180.0° |
O15 | C13 | N14 | H141 | 0.0° | 180.0° |
O15 | C13 | N14 | H142 | 180.0° | 0.0° |
C16 | C17 | C18 | O22 | 179.4° | 179.9° |
C16 | C17 | C18 | C19 | 0.1° | 0.0° |
C17 | C16 | C21 | C20 | 0.1° | 0.6° |
C16 | C17 | O22 | C23 | 133.6° | 180.0° |
C17 | C16 | N7 | H7 | 35.1° | 32.4° |
C17 | C16 | C21 | H21 | 179.9° | 179.7° |
C16 | C17 | C18 | H18 | 179.9° | 180.0° |
C21 | C16 | C17 | C18 | 0.1° | 0.3° |
C21 | C16 | C17 | O22 | 179.4° | 179.7° |
C16 | C21 | C20 | C19 | 0.1° | 0.5° |
C16 | C21 | C20 | H21 | 180.0° | 179.7° |
C16 | C21 | C20 | N28 | 179.4° | 179.7° |
C21 | C16 | N7 | H7 | 144.3° | 147.9° |
C17 | C18 | C19 | H18 | 180.0° | 180.0° |
C17 | C18 | C19 | C20 | 0.1° | 0.1° |
C18 | C17 | O22 | C23 | 45.9° | 0.0° |
C17 | C18 | C19 | H19 | 179.9° | 180.0° |
O22 | C17 | C18 | C19 | 179.3° | 179.9° |
C17 | O22 | C23 | F24 | 74.3° | 60.0° |
C17 | O22 | C23 | F25 | 47.4° | 180.0° |
C17 | O22 | C23 | F26 | 166.8° | 60.0° |
O22 | C17 | C18 | H18 | 0.7° | 0.0° |
C18 | C19 | C20 | H19 | 180.0° | 180.0° |
C18 | C19 | C20 | C21 | 0.1° | 0.2° |
C18 | C19 | C20 | N28 | 179.4° | 180.0° |
C19 | C20 | C21 | N28 | 179.4° | 179.8° |
C19 | C20 | N28 | C29 | 143.5° | 0.0° |
C19 | C20 | N28 | C33 | 33.2° | 123.8° |
C19 | C20 | C21 | H21 | 179.9° | 179.8° |
C20 | C19 | C18 | H18 | 179.9° | 180.0° |
C21 | C20 | N28 | C29 | 35.9° | 179.8° |
C21 | C20 | N28 | C33 | 147.4° | 56.4° |
C21 | C20 | C19 | H19 | 179.9° | 179.8° |
C20 | N28 | C29 | C33 | 176.6° | 123.9° |
C20 | N28 | C29 | C30 | 159.3° | 176.8° |
C20 | N28 | C33 | C32 | 159.9° | 176.8° |
N28 | C20 | C21 | H21 | 0.6° | 0.0° |
N28 | C20 | C19 | H19 | 0.6° | 0.0° |
C20 | N28 | C29 | H291 | 80.8° | 63.2° |
C20 | N28 | C29 | H292 | 39.3° | 56.9° |
C20 | N28 | C33 | H331 | 39.9° | 56.8° |
C20 | N28 | C33 | H332 | 80.1° | 63.2° |
O22 | C23 | F24 | F25 | 123.3° | 120.0° |
O22 | C23 | F24 | F26 | 119.1° | 120.0° |
O22 | C23 | F25 | F26 | 119.8° | 120.0° |
F24 | C23 | F25 | F26 | 117.8° | 120.0° |
N28 | C29 | C30 | H291 | 120.0° | 120.0° |
N28 | C29 | C30 | H292 | 120.0° | 120.0° |
N28 | C29 | C30 | N31 | 42.8° | 58.4° |
C29 | N28 | C33 | C32 | 23.4° | 59.3° |
N28 | C29 | H291 | H292 | 118.3° | 120.1° |
C29 | N28 | C33 | H331 | 143.4° | 179.3° |
C29 | N28 | C33 | H332 | 96.6° | 60.6° |
N28 | C29 | C30 | H301 | 162.8° | 178.4° |
N28 | C29 | C30 | H302 | 77.3° | 61.6° |
C33 | N28 | C29 | C30 | 24.1° | 59.3° |
N28 | C33 | C32 | N31 | 41.9° | 58.4° |
N28 | C33 | C32 | H331 | 120.0° | 119.9° |
N28 | C33 | C32 | H332 | 120.0° | 120.0° |
C33 | N28 | C29 | H291 | 95.9° | 60.6° |
C33 | N28 | C29 | H292 | 144.1° | 179.3° |
N28 | C33 | H331 | H332 | 118.0° | 120.1° |
N28 | C33 | C32 | H321 | 161.9° | 178.4° |
N28 | C33 | C32 | H322 | 78.1° | 61.6° |
C29 | C30 | N31 | H301 | 120.0° | 120.0° |
C29 | C30 | N31 | H302 | 120.0° | 120.0° |
C29 | C30 | N31 | C32 | 62.7° | 59.3° |
C29 | C30 | N31 | C34 | 178.6° | 176.8° |
C30 | C29 | H291 | H292 | 118.3° | 120.1° |
C29 | C30 | H301 | H302 | 119.0° | 120.0° |
C30 | N31 | C32 | C34 | 119.4° | 123.9° |
C30 | N31 | C32 | C33 | 61.8° | 59.3° |
N31 | C30 | C29 | H291 | 77.2° | 61.6° |
N31 | C30 | C29 | H292 | 162.7° | 178.4° |
N31 | C30 | H301 | H302 | 119.0° | 120.1° |
C30 | N31 | C32 | H321 | 178.2° | 179.3° |
C30 | N31 | C32 | H322 | 58.2° | 60.7° |
C30 | N31 | C34 | H341 | 180.0° | 60.0° |
C30 | N31 | C34 | H342 | 60.0° | 180.0° |
C30 | N31 | C34 | H343 | 60.0° | 60.0° |
N31 | C32 | C33 | H321 | 120.0° | 120.0° |
N31 | C32 | C33 | H322 | 120.0° | 120.0° |
N31 | C32 | C33 | H331 | 161.9° | 178.4° |
N31 | C32 | C33 | H332 | 78.0° | 61.6° |
C32 | N31 | C30 | H301 | 177.3° | 179.2° |
C32 | N31 | C30 | H302 | 57.3° | 60.7° |
N31 | C32 | H321 | H322 | 119.0° | 120.0° |
C32 | N31 | C34 | H341 | 61.1° | 63.8° |
C32 | N31 | C34 | H342 | 178.9° | 56.2° |
C32 | N31 | C34 | H343 | 58.9° | 176.2° |
C34 | N31 | C32 | C33 | 178.7° | 176.8° |
C34 | N31 | C30 | H301 | 58.6° | 56.8° |
C34 | N31 | C30 | H302 | 61.3° | 63.2° |
C34 | N31 | C32 | H321 | 58.8° | 56.8° |
C34 | N31 | C32 | H322 | 61.2° | 63.2° |
N31 | C34 | H341 | H342 | 120.0° | 120.0° |
N31 | C34 | H341 | H343 | 120.0° | 120.0° |
N31 | C34 | H342 | H343 | 120.0° | 120.0° |
C32 | C33 | H331 | H332 | 118.1° | 120.1° |
C33 | C32 | H321 | H322 | 119.0° | 120.1° |
H6 | C6 | C5 | H5 | 0.4° | 0.1° |
H271 | C27 | H272 | H273 | 120.0° | 120.0° |
H18 | C18 | C19 | H19 | 0.1° | 0.0° |
H291 | C29 | C30 | H301 | 42.8° | 58.4° |
H291 | C29 | C30 | H302 | 162.7° | 178.4° |
H292 | C29 | C30 | H301 | 77.3° | 61.7° |
H292 | C29 | C30 | H302 | 42.7° | 58.3° |
H331 | C33 | C32 | H321 | 78.1° | 61.7° |
H331 | C33 | C32 | H322 | 41.9° | 58.4° |
H332 | C33 | C32 | H321 | 41.9° | 58.4° |
H332 | C33 | C32 | H322 | 162.0° | 178.4° |
H341 | C34 | H342 | H343 | 120.0° | 120.0° |