src/sample_structures/caffeine.xyz

24
2519
O  0.47000000  2.56880000  0.00060000
O -3.12710000 -0.44360000 -0.00030000
N -0.96860000 -1.31250000  0.00000000
N  2.21820000  0.14120000 -0.00030000
N -1.34770000  1.07970000 -0.00010000
N  1.41190000 -1.93720000  0.00020000
C  0.85790000  0.25920000 -0.00080000
C  0.38970000 -1.02640000 -0.00040000
C  0.03070000  1.42200000 -0.00060000
C -1.90610000 -0.24950000 -0.00040000
C  2.50320000 -1.19980000  0.00030000
C -1.42760000 -2.69600000  0.00080000
C  3.19260000  1.20610000  0.00030000
C -2.29690000  2.18810000  0.00070000
H  3.51630000 -1.57870000  0.00080000
H -1.04510000 -3.19730000 -0.89370000
H -2.51860000 -2.75960000  0.00110000
H -1.04470000 -3.19630000  0.89570000
H  4.19920000  0.78010000  0.00020000
H  3.04680000  1.80920000 -0.89920000
H  3.04660000  1.80830000  0.90040000
H -1.80870000  3.16510000 -0.00030000
H -2.93220000  2.10270000  0.88810000
H -2.93460000  2.10210000 -0.88490000